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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 12-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\3rd Year Computational Lab\NH3BH3\NH3BH3_OPT ----------------------------------------- # 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 frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09685 -0.39324 0.8656 H -1.09676 0.9463 -0.09229 H -1.09678 -0.55305 -0.77336 H 1.24181 0.48459 -1.06601 H 1.2418 0.68092 0.95267 H 1.24175 -1.16552 0.11334 B 0.93677 -0.00001 0.00001 N -0.73126 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 -1.096853 -0.393240 0.865602 2 1 0 -1.096761 0.946299 -0.092286 3 1 0 -1.096783 -0.553047 -0.773362 4 1 0 1.241814 0.484589 -1.066014 5 1 0 1.241802 0.680923 0.952666 6 1 0 1.241745 -1.165521 0.113340 7 5 0 0.936772 -0.000012 0.000010 8 7 0 -0.731260 0.000008 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646737 1.646786 0.000000 4 H 3.157703 2.574928 2.575145 0.000000 5 H 2.575017 2.575117 3.157663 2.028205 0.000000 6 H 2.575142 3.157638 2.574894 2.028235 2.028256 7 B 2.244885 2.244834 2.244838 1.210081 1.210070 8 N 1.018610 1.018614 1.018610 2.294390 2.294382 6 7 8 6 H 0.000000 7 B 1.210068 0.000000 8 N 2.294352 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 0.395403 -0.864616 2 1 0 -1.096761 -0.946527 0.089920 3 1 0 -1.096783 0.551112 0.774742 4 1 0 1.241814 -0.487252 1.064799 5 1 0 1.241802 -0.678540 -0.954365 6 1 0 1.241745 1.165801 -0.110426 7 5 0 0.936772 0.000012 -0.000010 8 7 0 -0.731260 -0.000008 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670429 17.4995486 17.4994108 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 40.4348677932 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) = -83.2246892332 A.U. after 11 cycles Convg = 0.6207D-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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.99D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.41D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.08D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-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 0.10579 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 0.66862 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 2.00514 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 0.418975 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021355 0.418970 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766730 -0.020040 -0.020039 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766710 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020034 0.766729 7 B -0.017535 -0.017537 -0.017537 0.417336 0.417341 0.417336 8 N 0.338483 0.338483 0.338483 -0.027541 -0.027543 -0.027547 7 8 1 H -0.017535 0.338483 2 H -0.017537 0.338483 3 H -0.017537 0.338483 4 H 0.417336 -0.027541 5 H 0.417341 -0.027543 6 H 0.417336 -0.027547 7 B 3.582096 0.182861 8 N 0.182861 6.475903 Mulliken atomic charges: 1 1 H 0.302273 2 H 0.302279 3 H 0.302278 4 H -0.116966 5 H -0.116957 6 H -0.116967 7 B 0.035640 8 N -0.591580 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315249 8 N 0.315249 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180589 2 H 0.180591 3 H 0.180590 4 H -0.235396 5 H -0.235387 6 H -0.235424 7 B 0.527750 8 N -0.363311 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 -0.178458 8 N 0.178458 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= -0.0001 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= -0.3555 YY= 0.1779 ZZ= 0.1776 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3946 YYY= -1.5285 ZZZ= -0.4457 XYY= -8.1091 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5281 YYZ= 0.4459 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7240 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0004 XXXZ= 0.0002 YYYX= 0.7526 YYYZ= 0.0000 ZZZX= 0.2201 ZZZY= 0.0001 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= -0.2202 ZZXY= -0.7528 N-N= 4.043486779324D+01 E-N=-2.729561712365D+02 KE= 8.236627269069D+01 Exact polarizability: 22.955 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 --- 0.0002 0.0016 0.0018 17.2632 22.6336 39.3248 Low frequencies --- 265.9469 632.3805 639.0805 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 -- 265.9465 632.3803 639.0805 Red. masses -- 1.0078 4.9959 1.0452 Frc consts -- 0.0420 1.1771 0.2515 IR Inten -- 0.0000 13.9925 3.5550 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.41 -0.19 -0.37 0.00 0.00 0.57 0.11 -0.14 2 1 0.00 0.04 0.45 -0.36 0.00 0.00 -0.40 0.10 -0.17 3 1 0.00 0.37 -0.26 -0.36 0.00 0.00 -0.18 0.14 -0.16 4 1 0.00 -0.33 -0.15 0.28 -0.01 0.03 0.45 0.07 -0.08 5 1 0.00 0.30 -0.21 0.29 -0.02 -0.02 -0.14 0.10 -0.11 6 1 0.00 0.03 0.36 0.29 0.03 0.00 -0.31 0.06 -0.12 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.03 0.04 4 5 6 A A A Frequencies -- 640.2034 1069.1213 1069.5730 Red. masses -- 1.0452 1.3344 1.3349 Frc consts -- 0.2524 0.8987 0.8998 IR Inten -- 3.5558 40.4878 40.5604 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.17 0.12 -0.44 -0.05 0.05 0.10 -0.11 -0.07 2 1 -0.43 0.14 0.13 0.30 -0.04 0.10 0.33 -0.06 -0.08 3 1 0.56 0.15 0.10 0.13 -0.09 0.09 -0.43 -0.07 -0.03 4 1 -0.10 0.13 0.08 0.62 0.05 -0.02 -0.14 0.15 0.08 5 1 0.44 0.10 0.06 -0.18 0.12 -0.10 0.60 0.06 0.00 6 1 -0.34 0.09 0.10 -0.43 0.01 -0.12 -0.46 0.04 0.11 7 5 0.00 -0.02 -0.02 0.00 -0.08 0.11 0.00 -0.11 -0.08 8 7 0.00 -0.04 -0.03 0.00 0.06 -0.08 0.00 0.08 0.06 7 8 9 A A A Frequencies -- 1196.7478 1203.6348 1203.9596 Red. masses -- 1.1453 1.0608 1.0608 Frc consts -- 0.9664 0.9055 0.9060 IR Inten -- 108.8551 3.5177 3.4851 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 2 1 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.01 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 4 1 0.55 0.08 -0.16 0.15 0.58 0.18 -0.22 0.36 0.28 5 1 0.54 0.09 0.15 -0.29 -0.14 -0.07 -0.02 0.60 -0.44 6 1 0.55 -0.17 0.03 0.11 0.01 0.69 0.26 -0.15 -0.29 7 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.7105 1676.1886 1676.3166 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2285 1.7473 1.7475 IR Inten -- 113.7033 27.5560 27.5385 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.09 -0.19 0.27 0.29 -0.02 -0.10 0.62 0.34 2 1 0.53 -0.21 0.02 -0.05 0.09 0.73 0.28 -0.13 0.14 3 1 0.53 0.12 0.17 -0.22 -0.46 0.18 -0.18 0.41 -0.41 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 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 2470.2091 2530.0458 2530.3022 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6736 4.2150 4.2159 IR Inten -- 67.2472 231.3613 231.3499 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 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 0.00 4 1 0.15 -0.23 0.51 0.21 -0.32 0.69 -0.04 0.05 -0.15 5 1 0.15 -0.32 -0.45 -0.14 0.31 0.42 -0.16 0.33 0.48 6 1 0.15 0.55 -0.05 -0.07 -0.24 0.01 0.20 0.74 -0.07 7 5 -0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02 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 -- 3462.4113 3579.1856 3579.2756 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2427 8.2432 IR Inten -- 2.5099 27.9252 27.9209 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.23 0.50 0.27 -0.30 0.67 0.08 -0.11 0.19 2 1 0.18 0.55 -0.05 -0.21 -0.56 0.04 0.19 0.52 -0.06 3 1 0.18 -0.32 -0.45 -0.06 0.11 0.13 -0.28 0.43 0.61 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 0.05 -0.06 0.00 -0.06 -0.05 ------------------- - 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 -- 24.56532 103.13073 103.13154 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 183951.5 (Joules/Mol) 43.96547 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.64 909.85 919.49 921.11 1538.23 (Kelvin) 1538.88 1721.85 1731.76 1732.23 1913.15 2411.66 2411.84 3554.08 3640.17 3640.54 4981.63 5149.64 5149.77 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046567 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= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.004 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.043 3.092 Vibration 1 0.672 1.736 1.622 Q Log10(Q) Ln(Q) Total Bot 0.380851D-21 -21.419245 -49.319633 Total V=0 0.642139D+11 10.807629 24.885485 Vib (Bot) 0.967419D-32 -32.014385 -73.715847 Vib (Bot) 1 0.728186D+00 -0.137758 -0.317199 Vib (V=0) 0.163113D+01 0.212488 0.489272 Vib (V=0) 1 0.138332D+01 0.140923 0.324486 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 0.000062410 0.000043342 -0.000098686 2 1 0.000064553 -0.000110224 0.000011245 3 1 0.000052327 0.000069473 0.000078961 4 1 -0.000051633 -0.000052238 0.000117478 5 1 -0.000045600 -0.000073950 -0.000096487 6 1 -0.000053084 0.000125358 -0.000006052 7 5 0.000056880 -0.000007267 -0.000015591 8 7 -0.000085852 0.000005506 0.000009130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125358 RMS 0.000068128 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 0.01758 0.01765 0.04248 0.05834 Eigenvalues --- 0.05837 0.08907 0.08908 0.12361 0.14022 Eigenvalues --- 0.14024 0.19815 0.30432 0.50797 0.50808 Eigenvalues --- 0.61177 0.94682 0.94692 Angle between quadratic step and forces= 63.69 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000008 -0.000011 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07275 0.00006 0.00000 0.00070 0.00071 -2.07204 Y1 -0.74312 0.00004 0.00000 -0.00082 -0.00083 -0.74395 Z1 1.63575 -0.00010 0.00000 -0.00052 -0.00053 1.63522 X2 -2.07258 0.00006 0.00000 0.00072 0.00072 -2.07186 Y2 1.78825 -0.00011 0.00000 -0.00007 -0.00008 1.78817 Z2 -0.17440 0.00001 0.00000 0.00098 0.00097 -0.17343 X3 -2.07262 0.00005 0.00000 0.00046 0.00046 -2.07216 Y3 -1.04511 0.00007 0.00000 0.00093 0.00092 -1.04418 Z3 -1.46144 0.00008 0.00000 -0.00046 -0.00047 -1.46191 X4 2.34669 -0.00005 0.00000 -0.00061 -0.00061 2.34608 Y4 0.91574 -0.00005 0.00000 -0.00087 -0.00087 0.91487 Z4 -2.01447 0.00012 0.00000 0.00015 0.00014 -2.01434 X5 2.34667 -0.00005 0.00000 -0.00065 -0.00065 2.34602 Y5 1.28676 -0.00007 0.00000 0.00033 0.00032 1.28708 Z5 1.80028 -0.00010 0.00000 -0.00085 -0.00086 1.79941 X6 2.34656 -0.00005 0.00000 -0.00057 -0.00056 2.34600 Y6 -2.20252 0.00013 0.00000 0.00061 0.00060 -2.20191 Z6 0.21418 -0.00001 0.00000 0.00086 0.00085 0.21503 X7 1.77024 0.00006 0.00000 -0.00030 -0.00030 1.76994 Y7 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 Z7 0.00002 -0.00002 0.00000 -0.00004 -0.00006 -0.00004 X8 -1.38188 -0.00009 0.00000 0.00023 0.00023 -1.38165 Y8 0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00003 Z8 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-2.116359D-07 Optimization completed. -- Stationary point found. 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SMITH Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 12 14:42:22 2012.