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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=H:\Third year computational\Hunt\NH3BH3\NH3BH3_FREQUENCY.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 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24149 0.22751 -1.1484 H 1.24145 0.88083 0.77121 H 1.24149 -1.1083 0.37718 H -1.09651 -0.18473 0.93254 H -1.09645 0.89999 -0.3063 H -1.09648 -0.71525 -0.62626 B 0.93657 -0.00001 0.00001 N -0.73112 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 1.241487 0.227506 -1.148400 2 1 0 1.241445 0.880826 0.771211 3 1 0 1.241491 -1.108302 0.377183 4 1 0 -1.096510 -0.184733 0.932540 5 1 0 -1.096450 0.899988 -0.306299 6 1 0 -1.096477 -0.715253 -0.626261 7 5 0 0.936572 -0.000006 0.000009 8 7 0 -0.731121 -0.000001 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027754 2.027779 0.000000 4 H 3.156974 2.574389 2.574422 0.000000 5 H 2.574357 2.574325 3.156952 1.646615 0.000000 6 H 2.574393 3.156941 2.574390 1.646606 1.646627 7 B 1.209784 1.209779 1.209775 2.244362 2.244324 8 N 2.293852 2.293827 2.293861 1.018465 1.018461 6 7 8 6 H 0.000000 7 B 2.244344 0.000000 8 N 1.018464 1.667693 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 1.241487 -0.219884 1.149884 2 1 0 1.241445 -0.885922 -0.765352 3 1 0 1.241491 1.105776 -0.384526 4 1 0 -1.096510 0.178543 -0.933745 5 1 0 -1.096450 -0.897937 0.312261 6 1 0 -1.096477 0.719391 0.621503 7 5 0 0.936572 0.000006 -0.000009 8 7 0 -0.731121 0.000001 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932280 17.5071931 17.5071139 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 40.4429227826 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) = -83.2246891934 A.U. after 11 cycles Convg = 0.4738D-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 1.08D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.03D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.80D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-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 -- -14.41340 -6.67453 -0.94746 -0.54792 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66859 0.78884 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95664 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54917 1.54918 Alpha virt. eigenvalues -- 1.66104 1.76102 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69201 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90680 2.90681 3.04078 3.16380 Alpha virt. eigenvalues -- 3.21911 3.21911 3.40200 3.40202 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020037 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020037 0.766693 -0.020031 -0.001442 -0.001442 0.003406 3 H -0.020034 -0.020031 0.766679 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418933 -0.021356 6 H -0.001442 0.003406 -0.001442 -0.021358 -0.021356 0.418938 7 B 0.417381 0.417379 0.417381 -0.017554 -0.017555 -0.017555 8 N -0.027571 -0.027573 -0.027570 0.338535 0.338536 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417379 -0.027573 3 H 0.417381 -0.027570 4 H -0.017554 0.338535 5 H -0.017555 0.338536 6 H -0.017555 0.338533 7 B 3.582099 0.182979 8 N 0.182979 6.475553 Mulliken atomic charges: 1 1 H -0.116949 2 H -0.116952 3 H -0.116947 4 H 0.302274 5 H 0.302277 6 H 0.302275 7 B 0.035444 8 N -0.591422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315404 8 N 0.315404 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235375 2 H -0.235324 3 H -0.235314 4 H 0.180657 5 H 0.180668 6 H 0.180658 7 B 0.527390 8 N -0.363361 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 -0.178622 8 N 0.178622 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1087 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3568 YY= 0.1785 ZZ= 0.1783 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3852 YYY= -0.8545 ZZZ= -1.3425 XYY= -8.1062 XXY= 0.0001 XXZ= -0.0001 XZZ= -8.1062 YZZ= 0.8545 YYZ= 1.3427 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6753 YYYY= -34.2851 ZZZZ= -34.2848 XXXY= -0.0002 XXXZ= 0.0002 YYYX= 0.4208 YYYZ= 0.0000 ZZZX= 0.6612 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5138 YYZZ= -11.4283 XXYZ= 0.0000 YYXZ= -0.6611 ZZXY= -0.4208 N-N= 4.044292278256D+01 E-N=-2.729735613321D+02 KE= 8.236810043121D+01 Exact polarizability: 22.945 0.000 24.103 0.001 -0.001 24.103 Approx polarizability: 26.332 0.000 31.233 0.000 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 --- -22.4465 -0.0013 -0.0010 -0.0008 5.2919 15.8327 Low frequencies --- 262.7181 633.0640 638.0599 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 -- 262.7166 633.0637 638.0599 Red. masses -- 1.0078 4.9929 1.0452 Frc consts -- 0.0410 1.1790 0.2507 IR Inten -- 0.0000 13.9852 3.5550 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 -0.07 0.31 0.00 0.03 -0.17 0.13 0.07 2 1 0.00 0.24 -0.28 0.28 -0.02 -0.03 0.45 0.10 0.05 3 1 0.00 0.12 0.34 0.28 0.03 -0.02 -0.28 0.10 0.09 4 1 0.00 -0.44 -0.08 -0.34 0.00 0.00 -0.22 0.18 0.10 5 1 0.00 0.15 0.42 -0.37 0.00 -0.01 -0.36 0.16 0.12 6 1 0.00 0.29 -0.34 -0.37 0.00 -0.01 0.58 0.15 0.09 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 -0.04 -0.03 4 5 6 A A A Frequencies -- 639.0188 1069.0775 1069.4637 Red. masses -- 1.0455 1.3348 1.3346 Frc consts -- 0.2515 0.8988 0.8994 IR Inten -- 3.5405 40.5089 40.5164 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 0.08 -0.09 -0.41 0.12 0.05 -0.47 -0.11 0.01 2 1 -0.07 0.09 -0.13 0.62 0.01 0.05 -0.12 -0.11 0.12 3 1 -0.36 0.05 -0.12 -0.20 0.06 0.15 0.60 -0.02 0.07 4 1 0.55 0.11 -0.14 0.30 -0.09 -0.06 0.33 0.09 -0.03 5 1 -0.46 0.09 -0.17 0.14 -0.06 -0.11 -0.42 0.05 -0.06 6 1 -0.08 0.12 -0.17 -0.44 -0.03 -0.06 0.09 0.09 -0.09 7 5 0.00 -0.02 0.02 0.00 -0.08 -0.11 0.00 0.11 -0.08 8 7 0.00 -0.03 0.04 0.00 0.06 0.08 0.00 -0.08 0.06 7 8 9 A A A Frequencies -- 1196.2871 1203.4796 1203.6590 Red. masses -- 1.1451 1.0605 1.0610 Frc consts -- 0.9655 0.9050 0.9057 IR Inten -- 108.8565 3.4565 3.5655 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.01 -0.18 0.27 -0.03 -0.14 0.03 0.74 0.13 2 1 0.55 0.12 0.13 -0.13 -0.49 0.47 -0.24 0.13 -0.32 3 1 0.54 -0.16 0.06 -0.17 0.28 0.56 0.24 0.03 0.44 4 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 5 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 6 1 -0.02 0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 0.01 7 5 -0.11 0.00 0.00 0.00 0.02 -0.07 0.00 -0.07 -0.02 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 -- 1328.8435 1675.8548 1675.9271 Red. masses -- 1.1792 1.0554 1.0556 Frc consts -- 1.2268 1.7465 1.7469 IR Inten -- 113.6582 27.5296 27.6055 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 0.02 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 4 1 0.53 0.04 -0.21 0.29 0.05 -0.14 -0.01 0.73 0.14 5 1 0.53 -0.20 0.07 -0.14 0.28 0.60 0.25 -0.01 0.38 6 1 0.53 0.16 0.14 -0.15 -0.48 0.43 -0.24 0.16 -0.38 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 0.01 -0.06 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 2471.9521 2531.9833 2532.0920 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2215 4.2217 IR Inten -- 67.2194 231.2605 231.3018 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.10 0.55 -0.03 0.00 -0.10 0.21 -0.15 0.76 2 1 0.15 -0.42 -0.36 -0.17 0.46 0.41 -0.13 0.37 0.30 3 1 0.15 0.53 -0.18 0.20 0.68 -0.24 -0.08 -0.29 0.09 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 7 5 -0.04 0.00 0.00 0.00 -0.10 -0.01 0.00 0.01 -0.10 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 -- 3463.9474 3580.8972 3580.9658 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2605 8.2508 8.2511 IR Inten -- 2.5144 27.9577 27.9623 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.18 -0.10 0.54 0.10 -0.07 0.26 0.27 -0.13 0.70 5 1 0.18 0.52 -0.18 0.18 0.45 -0.17 -0.22 -0.56 0.18 6 1 0.18 -0.41 -0.36 -0.28 0.57 0.49 -0.05 0.10 0.07 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 -0.07 -0.04 0.00 0.04 -0.07 ------------------- - 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 -- 24.55656 103.08570 103.08616 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) 3.52711 0.84021 0.84021 Rotational constants (GHZ): 73.49323 17.50719 17.50711 Zero-point vibrational energy 183969.4 (Joules/Mol) 43.96975 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.99 910.84 918.02 919.40 1538.16 (Kelvin) 1538.72 1721.19 1731.54 1731.79 1911.91 2411.18 2411.28 3556.58 3642.95 3643.11 4983.84 5152.11 5152.20 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074860 Thermal correction to Gibbs Free Energy= 0.046568 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.178121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 59.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.605 6.053 3.116 Vibration 1 0.670 1.741 1.644 Q Log10(Q) Ln(Q) Total Bot 0.380305D-21 -21.419868 -49.321068 Total V=0 0.645871D+11 10.810146 24.891280 Vib (Bot) 0.966628D-32 -32.014741 -73.716664 Vib (Bot) 1 0.738328D+00 -0.131750 -0.303367 Vib (V=0) 0.164162D+01 0.215273 0.495684 Vib (V=0) 1 0.139170D+01 0.143546 0.330526 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578269D+04 3.762130 8.662624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005746 0.000000120 -0.000002449 2 1 0.000000809 -0.000002713 0.000000101 3 1 0.000007435 -0.000000465 -0.000004388 4 1 0.000002845 -0.000000839 0.000003837 5 1 -0.000005775 -0.000001615 0.000006642 6 1 -0.000000025 0.000000206 0.000000176 7 5 -0.000002948 -0.000000580 0.000005079 8 7 0.000003405 0.000005886 -0.000008998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008998 RMS 0.000004018 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 --- 0.00263 0.01753 0.01758 0.04251 0.05832 Eigenvalues --- 0.05835 0.08907 0.08910 0.12356 0.14015 Eigenvalues --- 0.14024 0.19818 0.30469 0.50865 0.50868 Eigenvalues --- 0.61219 0.94772 0.94778 Angle between quadratic step and forces= 59.98 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000006 -0.000003 -0.000001 -0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34607 -0.00001 0.00000 -0.00007 -0.00006 2.34601 Y1 0.42992 0.00000 0.00000 -0.00012 -0.00012 0.42980 Z1 -2.17016 0.00000 0.00000 -0.00001 -0.00001 -2.17017 X2 2.34599 0.00000 0.00000 0.00002 0.00002 2.34601 Y2 1.66452 0.00000 0.00000 0.00001 0.00001 1.66453 Z2 1.45738 0.00000 0.00000 -0.00002 -0.00001 1.45736 X3 2.34608 0.00001 0.00000 0.00009 0.00008 2.34616 Y3 -2.09439 0.00000 0.00000 0.00002 0.00002 -2.09437 Z3 0.71277 0.00000 0.00000 0.00006 0.00007 0.71284 X4 -2.07210 0.00000 0.00000 0.00004 0.00004 -2.07207 Y4 -0.34909 0.00000 0.00000 -0.00006 -0.00005 -0.34915 Z4 1.76225 0.00000 0.00000 -0.00003 -0.00004 1.76221 X5 -2.07199 -0.00001 0.00000 -0.00010 -0.00010 -2.07209 Y5 1.70073 0.00000 0.00000 0.00003 0.00004 1.70077 Z5 -0.57882 0.00001 0.00000 0.00009 0.00008 -0.57874 X6 -2.07204 0.00000 0.00000 0.00003 0.00003 -2.07201 Y6 -1.35163 0.00000 0.00000 0.00006 0.00007 -1.35156 Z6 -1.18346 0.00000 0.00000 -0.00008 -0.00009 -1.18355 X7 1.76986 0.00000 0.00000 -0.00001 -0.00001 1.76986 Y7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Z7 0.00002 0.00001 0.00000 0.00003 0.00003 0.00005 X8 -1.38162 0.00000 0.00000 0.00001 0.00001 -1.38161 Y8 0.00000 0.00001 0.00000 0.00003 0.00004 0.00004 Z8 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.160378D-09 Optimization completed. -- Stationary point found. 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869,0.71407323||0.00000575,-0.00000012,0.00000245,-0.00000081,0.000002 71,-0.00000010,-0.00000744,0.00000047,0.00000439,-0.00000285,0.0000008 4,-0.00000384,0.00000578,0.00000162,-0.00000664,0.00000003,-0.00000021 ,-0.00000018,0.00000295,0.00000058,-0.00000508,-0.00000340,-0.00000589 ,0.00000900|||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 11:39:56 2013.