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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 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Inorganic\NH3BH3\NH3B H3_6-31GDP_FREQ2.chk ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,75=-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 6-31g(d,p) FREQ2 ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.2411 -1.16726 0.09668 H -1.2411 0.66736 0.96254 H -1.2411 0.4999 -1.05922 H 1.09811 0.94646 -0.0784 H 1.09811 -0.40534 0.85886 H 1.09811 -0.54113 -0.78046 B -0.93668 0. 0. N 0.73034 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 -1.241096 -1.167264 0.096684 2 1 0 -1.241102 0.667363 0.962537 3 1 0 -1.241095 0.499900 -1.059222 4 1 0 1.098107 0.946464 -0.078401 5 1 0 1.098106 -0.405336 0.858863 6 1 0 1.098106 -0.541130 -0.780461 7 5 0 -0.936684 0.000000 0.000000 8 7 0 0.730342 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028684 0.000000 3 H 2.028683 2.028683 0.000000 4 H 3.157590 2.575529 2.575518 0.000000 5 H 2.575523 2.575524 3.157588 1.644940 0.000000 6 H 2.575518 3.157593 2.575522 1.644939 1.644939 7 B 1.210173 1.210174 1.210172 2.245510 2.245510 8 N 2.293125 2.293129 2.293123 1.018426 1.018427 6 7 8 6 H 0.000000 7 B 2.245509 0.000000 8 N 1.018426 1.667026 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 -0.030933 1.094515 1.308913 2 1 0 -1.005325 -0.681434 1.198814 3 1 0 1.022827 -0.636130 1.208855 4 1 0 0.025419 -0.881979 -1.152930 5 1 0 -0.829021 0.521295 -1.071800 6 1 0 0.815487 0.558037 -1.063651 7 5 0 -0.003379 -0.056114 0.934996 8 7 0 0.002635 0.043752 -0.729026 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5122665 17.5112516 17.5112494 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 40.4452933103 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=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. 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=2764934. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246866605 A.U. after 10 cycles Convg = 0.9591D-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=2498484. 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 1.13D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.37D-04 7.94D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.69D-07 2.74D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.42D-10 4.78D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.82D-13 1.02D-07. Inverted reduced A of dimension 124 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 -- -14.41348 -6.67465 -0.94770 -0.54774 -0.54774 Alpha occ. eigenvalues -- -0.50419 -0.34689 -0.26698 -0.26698 Alpha virt. eigenvalues -- 0.02812 0.10576 0.10576 0.18589 0.22060 Alpha virt. eigenvalues -- 0.22060 0.24963 0.45498 0.45498 0.47871 Alpha virt. eigenvalues -- 0.65280 0.65280 0.66894 0.78964 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88702 0.95654 0.95654 0.99927 Alpha virt. eigenvalues -- 1.18511 1.18511 1.44182 1.54885 1.54885 Alpha virt. eigenvalues -- 1.66111 1.76033 1.76033 2.00618 2.08654 Alpha virt. eigenvalues -- 2.18217 2.18217 2.26960 2.26960 2.29428 Alpha virt. eigenvalues -- 2.44283 2.44283 2.44740 2.69102 2.69102 Alpha virt. eigenvalues -- 2.72844 2.90611 2.90611 3.04020 3.16270 Alpha virt. eigenvalues -- 3.21884 3.21884 3.40285 3.40285 3.63685 Alpha virt. eigenvalues -- 4.11340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766895 -0.020023 -0.020022 0.003414 -0.001450 -0.001450 2 H -0.020023 0.766894 -0.020022 -0.001450 -0.001450 0.003414 3 H -0.020022 -0.020022 0.766895 -0.001450 0.003414 -0.001450 4 H 0.003414 -0.001450 -0.001450 0.419468 -0.021449 -0.021449 5 H -0.001450 -0.001450 0.003414 -0.021449 0.419468 -0.021449 6 H -0.001450 0.003414 -0.001450 -0.021449 -0.021449 0.419468 7 B 0.417309 0.417309 0.417309 -0.017526 -0.017526 -0.017526 8 N -0.027575 -0.027575 -0.027575 0.338435 0.338435 0.338436 7 8 1 H 0.417309 -0.027575 2 H 0.417309 -0.027575 3 H 0.417309 -0.027575 4 H -0.017526 0.338435 5 H -0.017526 0.338435 6 H -0.017526 0.338436 7 B 3.581452 0.182919 8 N 0.182919 6.475500 Mulliken atomic charges: 1 1 H -0.117099 2 H -0.117098 3 H -0.117099 4 H 0.302005 5 H 0.302005 6 H 0.302005 7 B 0.036281 8 N -0.591001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315014 8 N 0.315014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235391 2 H -0.235392 3 H -0.235389 4 H 0.179932 5 H 0.179931 6 H 0.179931 7 B 0.527539 8 N -0.361161 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 -0.178634 8 N 0.178634 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0201 Y= 0.3337 Z= -5.5608 Tot= 5.5708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5821 YY= -15.5839 ZZ= -16.0877 XY= -0.0001 XZ= 0.0018 YZ= 0.0303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1691 YY= 0.1673 ZZ= -0.3365 XY= -0.0001 XZ= 0.0018 YZ= 0.0303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0197 YYY= -0.1193 ZZZ= -18.4159 XYY= 0.1356 XXY= 2.0658 XXZ= -7.9958 XZZ= 0.0092 YZZ= 0.1285 YYZ= -8.1633 XYZ= 0.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3095 YYYY= -34.7533 ZZZZ= -106.3509 XXXY= -0.0026 XXXZ= 0.1837 YYYX= -0.0012 YYYZ= 2.9308 ZZZX= 0.1283 ZZZY= 2.1651 XXYY= -11.3860 XXZZ= -23.5640 YYZZ= -23.4220 XXYZ= -0.0499 YYXZ= -0.0081 ZZXY= -0.0144 N-N= 4.044529331031D+01 E-N=-2.729774477485D+02 KE= 8.236814768663D+01 Exact polarizability: 24.112 0.000 24.108 0.004 0.069 22.968 Approx polarizability: 31.247 -0.001 31.230 0.018 0.292 26.375 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 --- -14.5112 -0.0003 0.0005 0.0010 3.7286 4.1571 Low frequencies --- 261.5551 633.8271 638.3935 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 -- 261.3316 633.8271 638.3931 Red. masses -- 1.0078 4.9856 1.0455 Frc consts -- 0.0406 1.1801 0.2510 IR Inten -- 0.0000 13.8702 3.6932 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.01 0.00 0.00 0.02 0.29 -0.04 -0.13 0.44 2 1 0.19 -0.31 -0.02 -0.03 -0.03 0.29 0.00 -0.11 -0.32 3 1 0.17 0.32 0.02 0.03 -0.03 0.29 -0.04 -0.14 -0.14 4 1 -0.45 -0.01 0.00 0.00 0.03 -0.36 -0.05 -0.21 0.56 5 1 0.22 0.39 0.02 0.00 0.02 -0.36 -0.05 -0.19 -0.18 6 1 0.23 -0.38 -0.02 0.00 0.02 -0.36 -0.02 -0.17 -0.42 7 5 0.00 0.00 0.00 0.00 -0.03 0.48 0.01 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.02 -0.36 0.01 0.05 0.00 4 5 6 A A A Frequencies -- 638.4036 1069.4678 1069.4828 Red. masses -- 1.0455 1.3354 1.3353 Frc consts -- 0.2510 0.8999 0.8999 IR Inten -- 3.6920 40.7165 40.7100 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.03 -0.11 -0.03 -0.08 0.62 -0.17 0.01 -0.12 2 1 -0.12 0.07 -0.33 0.05 -0.10 -0.42 -0.08 0.11 -0.47 3 1 -0.11 -0.01 0.44 -0.06 -0.13 -0.21 -0.06 -0.07 0.59 4 1 -0.21 0.05 -0.14 0.02 0.09 -0.43 0.13 -0.02 0.08 5 1 -0.18 0.00 0.56 0.04 0.11 0.15 0.08 0.03 -0.42 6 1 -0.18 0.09 -0.42 -0.01 0.09 0.30 0.09 -0.06 0.33 7 5 0.03 -0.01 0.00 0.02 0.13 0.01 0.13 -0.02 0.00 8 7 0.05 -0.01 0.00 -0.02 -0.10 -0.01 -0.10 0.02 0.00 7 8 9 A A A Frequencies -- 1196.8025 1203.8411 1203.8455 Red. masses -- 1.1454 1.0607 1.0607 Frc consts -- 0.9666 0.9057 0.9057 IR Inten -- 108.7780 3.4826 3.4884 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.54 0.29 -0.13 0.25 0.69 0.07 -0.10 2 1 0.15 0.06 0.55 -0.33 0.35 -0.20 0.24 -0.54 -0.20 3 1 -0.15 0.05 0.55 0.37 0.65 0.00 -0.07 0.14 0.29 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.01 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 7 5 0.00 0.01 -0.11 -0.03 -0.07 0.00 -0.07 0.03 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 -- 1333.2414 1676.4554 1676.4818 Red. masses -- 1.1795 1.0554 1.0554 Frc consts -- 1.2353 1.7476 1.7477 IR Inten -- 112.2880 27.4367 27.4363 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 4 1 0.00 -0.24 0.52 0.66 -0.07 0.14 -0.36 -0.15 0.24 5 1 -0.19 0.07 0.54 0.24 0.59 0.18 0.30 0.29 -0.23 6 1 0.18 0.08 0.54 -0.12 -0.07 -0.29 -0.39 0.64 0.03 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.01 -0.11 -0.05 -0.03 0.00 0.03 -0.05 0.00 13 14 15 A A A Frequencies -- 2469.4975 2529.4388 2529.4464 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6714 4.2129 4.2130 IR Inten -- 67.1935 231.3000 231.2939 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.55 0.18 -0.02 0.02 0.01 -0.02 0.77 0.26 2 1 -0.48 -0.30 0.13 0.58 0.37 -0.16 0.33 0.19 -0.09 3 1 0.49 -0.28 0.13 0.58 -0.34 0.17 -0.36 0.19 -0.10 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.01 0.00 0.01 -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 -- 3465.4243 3581.0168 3581.0331 Red. masses -- 1.0272 1.0919 1.0919 Frc consts -- 7.2683 8.2501 8.2502 IR Inten -- 2.4195 27.4114 27.4120 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.01 0.54 0.21 -0.02 0.73 0.33 -0.02 0.12 0.05 5 1 0.48 -0.27 0.17 -0.43 0.23 -0.17 0.51 -0.31 0.21 6 1 -0.47 -0.29 0.16 0.24 0.13 -0.09 0.61 0.39 -0.24 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 0.01 -0.08 0.00 -0.08 -0.01 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 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 -- 24.55020 103.06181 103.06182 X -0.00361 0.00000 0.99999 Y -0.05991 0.99820 -0.00022 Z 0.99820 0.05991 0.00360 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52803 0.84041 0.84041 Rotational constants (GHZ): 73.51227 17.51125 17.51125 Zero-point vibrational energy 183970.3 (Joules/Mol) 43.96995 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 376.00 911.93 918.50 918.52 1538.72 (Kelvin) 1538.75 1721.93 1732.06 1732.06 1918.23 2412.04 2412.08 3553.05 3639.29 3639.30 4985.97 5152.28 5152.30 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046567 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149825 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.013 59.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.051 3.124 Vibration 1 0.669 1.744 1.653 Q Log10(Q) Ln(Q) Total Bot 0.380970D-21 -21.419110 -49.319322 Total V=0 0.647220D+11 10.811052 24.893367 Vib (Bot) 0.968669D-32 -32.013825 -73.714555 Vib (Bot) 1 0.742751D+00 -0.129157 -0.297395 Vib (V=0) 0.164565D+01 0.216337 0.498134 Vib (V=0) 1 0.139537D+01 0.144688 0.333156 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578058D+04 3.761972 8.662260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016197 0.000185796 -0.000015555 2 1 -0.000015394 -0.000106387 -0.000153640 3 1 -0.000016286 -0.000079526 0.000168200 4 1 -0.000205524 0.000244762 -0.000020200 5 1 -0.000206296 -0.000104433 0.000221345 6 1 -0.000206238 -0.000139969 -0.000201773 7 5 -0.000052359 0.000000211 0.000000676 8 7 0.000718294 -0.000000455 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718294 RMS 0.000197020 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 --- 0.00260 0.01756 0.01756 0.04258 0.05838 Eigenvalues --- 0.05838 0.08914 0.08914 0.12374 0.14024 Eigenvalues --- 0.14024 0.19868 0.30431 0.50777 0.50777 Eigenvalues --- 0.61478 0.94705 0.94706 Angle between quadratic step and forces= 32.18 degrees. Linear search not attempted -- first point. TrRot= 0.000563 0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34533 -0.00002 0.00000 -0.00008 0.00048 -2.34485 Y1 -2.20581 0.00019 0.00000 0.00102 0.00102 -2.20479 Z1 0.18271 -0.00002 0.00000 -0.00008 -0.00008 0.18262 X2 -2.34534 -0.00002 0.00000 -0.00007 0.00049 -2.34485 Y2 1.26113 -0.00011 0.00000 -0.00058 -0.00058 1.26055 Z2 1.81893 -0.00015 0.00000 -0.00085 -0.00085 1.81809 X3 -2.34533 -0.00002 0.00000 -0.00009 0.00047 -2.34486 Y3 0.94467 -0.00008 0.00000 -0.00044 -0.00044 0.94423 Z3 -2.00164 0.00017 0.00000 0.00092 0.00092 -2.00072 X4 2.07512 -0.00021 0.00000 -0.00239 -0.00183 2.07329 Y4 1.78856 0.00024 0.00000 0.00183 0.00183 1.79039 Z4 -0.14816 -0.00002 0.00000 -0.00014 -0.00014 -0.14830 X5 2.07512 -0.00021 0.00000 -0.00241 -0.00184 2.07328 Y5 -0.76597 -0.00010 0.00000 -0.00079 -0.00079 -0.76676 Z5 1.62302 0.00022 0.00000 0.00166 0.00166 1.62467 X6 2.07512 -0.00021 0.00000 -0.00240 -0.00184 2.07328 Y6 -1.02259 -0.00014 0.00000 -0.00104 -0.00104 -1.02363 Z6 -1.47486 -0.00020 0.00000 -0.00151 -0.00151 -1.47637 X7 -1.77008 -0.00005 0.00000 0.00084 0.00140 -1.76868 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.38015 0.00072 0.00000 0.00211 0.00267 1.38282 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 12:56:58 2013.