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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 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\BH3\NH3BH3\BH3NH3_freq_v2.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; -------------- BH3NH3_freq_v2 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09685 0.39853 -0.86318 H -1.09676 -0.94685 0.08649 H -1.09678 0.5483 0.77673 H 1.24181 -0.49111 1.06303 H 1.2418 -0.67508 -0.95682 H 1.24175 1.16619 -0.1062 N -0.73126 -0.00001 0. B 0.93677 0.00001 -0.00001 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 -1.096853 0.398532 -0.863177 2 1 0 -1.096761 -0.946847 0.086490 3 1 0 -1.096783 0.548302 0.776733 4 1 0 1.241814 -0.491108 1.063028 5 1 0 1.241802 -0.675077 -0.956817 6 1 0 1.241745 1.166193 -0.106202 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646735 1.646787 0.000000 4 H 3.157703 2.574929 2.575145 0.000000 5 H 2.575017 2.575117 3.157662 2.028206 0.000000 6 H 2.575142 3.157638 2.574894 2.028237 2.028256 7 N 1.018609 1.018615 1.018610 2.294391 2.294382 8 B 2.244884 2.244834 2.244838 1.210082 1.210069 6 7 8 6 H 0.000000 7 N 2.294352 0.000000 8 B 1.210068 1.668032 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 -1.096853 0.400909 -0.862076 2 1 0 -1.096761 -0.947082 0.083881 3 1 0 -1.096783 0.546160 0.778241 4 1 0 1.241814 -0.494035 1.061671 5 1 0 1.241802 -0.672438 -0.958673 6 1 0 1.241745 1.166481 -0.102989 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670358 17.4995494 17.4994096 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 40.4348686982 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) = -83.2246888953 A.U. after 11 cycles Convg = 0.3810D-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 1.88D+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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.44D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.19D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.07D-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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18569 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65295 0.66861 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88737 0.95652 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435 Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150 Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418973 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021356 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021356 0.418972 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766721 -0.020041 -0.020037 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766712 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020037 -0.020034 0.766719 7 N 0.338483 0.338482 0.338483 -0.027542 -0.027543 -0.027547 8 B -0.017535 -0.017537 -0.017537 0.417338 0.417340 0.417338 7 8 1 H 0.338483 -0.017535 2 H 0.338482 -0.017537 3 H 0.338483 -0.017537 4 H -0.027542 0.417338 5 H -0.027543 0.417340 6 H -0.027547 0.417338 7 N 6.475898 0.182859 8 B 0.182859 3.582111 Mulliken atomic charges: 1 1 H 0.302274 2 H 0.302279 3 H 0.302276 4 H -0.116960 5 H -0.116956 6 H -0.116961 7 N -0.591574 8 B 0.035621 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315255 8 B -0.315255 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180589 2 H 0.180597 3 H 0.180591 4 H -0.235394 5 H -0.235393 6 H -0.235391 7 N -0.363310 8 B 0.527711 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 0.178467 8 B -0.178467 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5654 Y= 0.0000 Z= 0.0000 Tot= 5.5654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1779 ZZ= 0.1776 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= -1.5367 ZZZ= -0.4164 XYY= -8.1091 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1089 YZZ= 1.5363 YYZ= 0.4166 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7239 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0003 XXXZ= 0.0003 YYYX= 0.7568 YYYZ= 0.0000 ZZZX= 0.2057 ZZZY= 0.0001 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= -0.2057 ZZXY= -0.7569 N-N= 4.043486869822D+01 E-N=-2.729561740883D+02 KE= 8.236627458184D+01 Exact polarizability: 22.954 0.000 24.111 0.000 0.000 24.111 Approx polarizability: 26.343 -0.001 31.245 0.000 0.000 31.244 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 --- -0.0010 -0.0005 0.0010 17.2979 17.8690 39.0596 Low frequencies --- 266.1042 632.2781 639.4108 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 -- 266.1042 632.2781 639.4108 Red. masses -- 1.0078 5.0005 1.0452 Frc consts -- 0.0420 1.1778 0.2518 IR Inten -- 0.0000 14.0230 3.5490 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.41 -0.19 0.36 0.00 0.00 -0.28 0.14 0.15 2 1 0.00 0.04 0.45 0.36 0.00 0.00 -0.31 0.11 0.17 3 1 0.00 0.37 -0.26 0.36 0.00 0.00 0.59 0.11 0.14 4 1 0.00 -0.33 -0.15 -0.29 0.01 -0.03 -0.21 0.10 0.10 5 1 0.00 0.30 -0.21 -0.29 0.02 0.03 0.46 0.07 0.09 6 1 0.00 0.03 0.36 -0.29 -0.03 0.00 -0.24 0.07 0.13 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 -0.04 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 -- 639.4496 1069.3708 1069.4003 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2518 0.8991 0.8992 IR Inten -- 3.5487 40.5082 40.5069 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 0.16 -0.10 0.31 -0.06 -0.08 0.32 0.10 -0.01 2 1 -0.50 0.14 -0.13 0.13 -0.03 -0.12 -0.43 0.06 -0.04 3 1 -0.02 0.17 -0.13 -0.43 -0.01 -0.07 0.11 0.11 -0.06 4 1 0.40 0.11 -0.06 -0.43 0.10 0.08 -0.46 -0.12 -0.02 5 1 -0.02 0.12 -0.09 0.61 -0.01 0.05 -0.15 -0.14 0.09 6 1 -0.39 0.08 -0.09 -0.18 0.03 0.16 0.60 -0.03 0.05 7 7 0.00 -0.04 0.03 0.00 0.04 0.10 0.00 -0.10 0.04 8 5 0.00 -0.02 0.02 0.00 -0.05 -0.13 0.00 0.13 -0.05 7 8 9 A A A Frequencies -- 1196.5109 1203.7790 1203.8446 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9059 IR Inten -- 109.0489 3.4987 3.5001 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 0.00 -0.02 -0.01 2 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 3 1 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.00 4 1 0.55 0.07 -0.16 -0.28 -0.01 0.14 0.02 0.68 0.31 5 1 0.55 0.10 0.14 0.12 0.59 -0.34 -0.25 0.20 -0.29 6 1 0.55 -0.17 0.01 0.16 -0.13 -0.61 0.23 -0.07 0.43 7 7 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 -0.03 0.06 0.00 -0.06 -0.03 10 11 12 A A A Frequencies -- 1329.3911 1676.2300 1676.2703 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2278 1.7474 1.7475 IR Inten -- 113.5176 27.5524 27.5523 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.09 -0.19 0.27 0.26 -0.03 -0.09 0.63 0.34 2 1 0.53 -0.21 0.02 -0.06 0.10 0.72 0.28 -0.13 0.18 3 1 0.53 0.12 0.17 -0.21 -0.48 0.20 -0.19 0.39 -0.40 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 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 -- 2470.1779 2530.0516 2530.1129 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6735 4.2150 4.2153 IR Inten -- 67.2251 231.3422 231.3457 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 4 1 0.15 -0.24 0.51 0.21 -0.33 0.71 -0.01 0.00 -0.04 5 1 0.15 -0.32 -0.46 -0.12 0.26 0.34 -0.18 0.37 0.54 6 1 0.15 0.56 -0.05 -0.10 -0.35 0.02 0.19 0.69 -0.07 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 0.04 -0.10 0.00 -0.10 -0.04 16 17 18 A A A Frequencies -- 3462.5684 3579.4956 3579.5214 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2547 8.2443 8.2444 IR Inten -- 2.5086 27.9243 27.9223 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.23 0.50 0.03 -0.05 0.08 0.28 -0.32 0.69 2 1 0.18 0.55 -0.05 0.23 0.61 -0.06 -0.17 -0.46 0.03 3 1 0.18 -0.31 -0.45 -0.26 0.40 0.58 -0.11 0.18 0.24 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 0.00 -0.07 -0.04 0.00 0.04 -0.07 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 -- 24.56532 103.13072 103.13155 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) 3.52586 0.83984 0.83984 Rotational constants (GHZ): 73.46704 17.49955 17.49941 Zero-point vibrational energy 183949.6 (Joules/Mol) 43.96500 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.86 909.71 919.97 920.02 1538.58 (Kelvin) 1538.63 1721.51 1731.97 1732.06 1912.69 2411.72 2411.78 3554.03 3640.18 3640.26 4981.86 5150.09 5150.13 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.005 59.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.044 3.092 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.381087D-21 -21.418976 -49.319015 Total V=0 0.642032D+11 10.807557 24.885319 Vib (Bot) 0.968017D-32 -32.014117 -73.715228 Vib (Bot) 1 0.727696D+00 -0.138050 -0.317871 Vib (V=0) 0.163086D+01 0.212416 0.489106 Vib (V=0) 1 0.138292D+01 0.140796 0.324195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000056446 -0.000046412 0.000089057 2 1 0.000052214 0.000107524 -0.000010858 3 1 0.000054255 -0.000063404 -0.000079292 4 1 -0.000050877 0.000056738 -0.000117280 5 1 -0.000047777 0.000075067 0.000101435 6 1 -0.000044835 -0.000125613 0.000009265 7 7 -0.000065071 -0.000001250 0.000003573 8 5 0.000045643 -0.000002650 0.000004101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125613 RMS 0.000065488 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 --- 0.00270 0.01760 0.01760 0.04248 0.05835 Eigenvalues --- 0.05835 0.08908 0.08909 0.12357 0.14023 Eigenvalues --- 0.14024 0.19806 0.30422 0.50797 0.50800 Eigenvalues --- 0.61173 0.94702 0.94704 Angle between quadratic step and forces= 48.26 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000001 0.000005 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07275 0.00006 0.00000 0.00066 0.00066 -2.07209 Y1 0.75312 -0.00005 0.00000 0.00014 0.00013 0.75325 Z1 -1.63117 0.00009 0.00000 0.00023 0.00023 -1.63093 X2 -2.07258 0.00005 0.00000 0.00055 0.00055 -2.07203 Y2 -1.78928 0.00011 0.00000 0.00016 0.00016 -1.78913 Z2 0.16344 -0.00001 0.00000 -0.00029 -0.00028 0.16316 X3 -2.07262 0.00005 0.00000 0.00057 0.00057 -2.07205 Y3 1.03614 -0.00006 0.00000 -0.00035 -0.00035 1.03579 Z3 1.46781 -0.00008 0.00000 0.00006 0.00006 1.46788 X4 2.34669 -0.00005 0.00000 -0.00060 -0.00059 2.34609 Y4 -0.92806 0.00006 0.00000 0.00045 0.00045 -0.92761 Z4 2.00883 -0.00012 0.00000 -0.00038 -0.00038 2.00845 X5 2.34667 -0.00005 0.00000 -0.00060 -0.00060 2.34607 Y5 -1.27571 0.00008 0.00000 0.00017 0.00017 -1.27554 Z5 -1.80812 0.00010 0.00000 0.00052 0.00052 -1.80760 X6 2.34656 -0.00004 0.00000 -0.00053 -0.00052 2.34603 Y6 2.20379 -0.00013 0.00000 -0.00056 -0.00056 2.20323 Z6 -0.20069 0.00001 0.00000 -0.00020 -0.00020 -0.20089 X7 -1.38188 -0.00007 0.00000 0.00027 0.00027 -1.38161 Y7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Z7 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 X8 1.77024 0.00005 0.00000 -0.00034 -0.00034 1.76990 Y8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.010485D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 13:08:29 2013.