Entering Link 1 = C:\G09W\l1.exe PID= 4120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. 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=\\ic.ac.uk\homes\yh1710\Desktop\3rd Year Computational\NH3BH3_FREQ.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 631G freq ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.64038 1.71771 0.05035 H -0.64038 1.72058 1.69684 H -0.6402 3.14508 0.87111 H 1.69805 1.02361 0.87484 H 1.69793 2.77811 -0.14222 H 1.69793 2.78169 1.88569 N -0.27479 2.19443 0.87277 B 1.39387 2.19442 0.87277 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 -0.640379 1.717708 0.050354 2 1 0 -0.640376 1.720575 1.696841 3 1 0 -0.640199 3.145076 0.871113 4 1 0 1.698045 1.023615 0.874841 5 1 0 1.697926 2.778106 -0.142220 6 1 0 1.697926 2.781687 1.885691 7 7 0 -0.274793 2.194427 0.872769 8 5 0 1.393868 2.194415 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646489 0.000000 3 H 1.646519 1.646521 0.000000 4 H 2.574834 2.574811 3.157213 0.000000 5 H 2.574723 3.157241 2.574556 2.027967 0.000000 6 H 3.157243 2.574739 2.574539 2.027963 2.027914 7 N 1.018470 1.018470 1.018459 2.294100 2.294015 8 B 2.245390 2.245388 2.245259 1.209670 1.209690 6 7 8 6 H 0.000000 7 N 2.294015 0.000000 8 B 1.209690 1.668661 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4886913 17.4937844 17.4936592 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4347716592 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. Symmetry not used in FoFCou. 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246902724 A.U. after 11 cycles Convg = 0.6364D-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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.77D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-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. ********************************************************************** Alpha occ. eigenvalues -- -14.41331 -6.67460 -0.94734 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50372 -0.34676 -0.26710 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10591 0.18550 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24960 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65287 0.66872 0.78880 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95675 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44149 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66067 1.76078 1.76081 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18127 2.27052 2.27054 2.29431 Alpha virt. eigenvalues -- 2.44338 2.44341 2.44758 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72483 2.90676 2.90679 3.04093 3.16383 Alpha virt. eigenvalues -- 3.21926 3.21929 3.40206 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418991 -0.021365 -0.021360 -0.001435 -0.001436 0.003399 2 H -0.021365 0.418991 -0.021360 -0.001436 0.003399 -0.001436 3 H -0.021360 -0.021360 0.418968 0.003398 -0.001436 -0.001436 4 H -0.001435 -0.001436 0.003398 0.766662 -0.020043 -0.020043 5 H -0.001436 0.003399 -0.001436 -0.020043 0.766696 -0.020052 6 H 0.003399 -0.001436 -0.001436 -0.020043 -0.020052 0.766696 7 N 0.338501 0.338501 0.338512 -0.027554 -0.027561 -0.027561 8 B -0.017506 -0.017506 -0.017509 0.417389 0.417384 0.417385 7 8 1 H 0.338501 -0.017506 2 H 0.338501 -0.017506 3 H 0.338512 -0.017509 4 H -0.027554 0.417389 5 H -0.027561 0.417384 6 H -0.027561 0.417385 7 N 6.476280 0.182654 8 B 0.182654 3.581744 Mulliken atomic charges: 1 1 H 0.302212 2 H 0.302212 3 H 0.302223 4 H -0.116938 5 H -0.116952 6 H -0.116952 7 N -0.591771 8 B 0.035965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314877 8 B -0.314877 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180546 2 H 0.180546 3 H 0.180569 4 H -0.235310 5 H -0.235346 6 H -0.235346 7 N -0.363638 8 B 0.527979 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 0.178023 8 B -0.178023 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.6343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5621 Y= 0.0000 Z= 0.0000 Tot= 5.5621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1838 YY= -15.5735 ZZ= -15.5738 XY= -12.2055 XZ= -4.8544 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7401 YY= 1.8702 ZZ= 1.8699 XY= -12.2055 XZ= -4.8544 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.9241 YYY= -100.9344 ZZZ= -40.7686 XYY= -42.0003 XXY= -46.4869 XXZ= -18.4886 XZZ= -19.4533 YZZ= -35.7662 YYZ= -13.6005 XYZ= -10.6526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.5633 YYYY= -470.2910 ZZZZ= -105.4327 XXXY= -96.3884 XXXZ= -38.3357 YYYX= -159.0063 YYYZ= -88.1475 ZZZX= -43.5395 ZZZY= -93.6285 XXYY= -136.1848 XXZZ= -50.3073 YYZZ= -105.2823 XXYZ= -40.5724 YYXZ= -36.6563 ZZXY= -42.6316 N-N= 4.043477165920D+01 E-N=-2.729577388731D+02 KE= 8.236778714358D+01 Exact polarizability: 22.949 0.000 24.102 0.000 0.000 24.103 Approx polarizability: 26.336 0.001 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 --- -9.2622 0.0007 0.0008 0.0010 19.3386 19.5577 Low frequencies --- 263.2748 631.1791 638.5342 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 -- 263.2666 631.1791 638.5342 Red. masses -- 1.0078 5.0017 1.0453 Frc consts -- 0.0412 1.1740 0.2511 IR Inten -- 0.0000 14.1284 3.5720 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.39 -0.23 0.35 0.00 0.00 -0.21 0.20 -0.04 2 1 0.00 -0.39 -0.22 0.35 0.00 0.00 -0.37 0.20 -0.01 3 1 0.00 0.00 0.45 0.37 0.01 0.00 0.58 0.17 -0.03 4 1 0.00 0.00 0.36 -0.28 0.04 0.00 0.45 0.11 -0.02 5 1 0.00 -0.32 -0.18 -0.29 -0.01 0.03 -0.29 0.14 0.00 6 1 0.00 0.31 -0.18 -0.29 -0.01 -0.03 -0.16 0.14 -0.04 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.01 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 638.6433 1068.6532 1069.0249 Red. masses -- 1.0452 1.3346 1.3338 Frc consts -- 0.2512 0.8980 0.8981 IR Inten -- 3.5608 40.5751 40.4594 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.02 -0.18 0.38 0.03 -0.08 0.23 -0.11 0.02 2 1 -0.46 -0.05 -0.18 -0.39 -0.02 -0.08 0.22 -0.11 -0.03 3 1 -0.09 -0.03 -0.21 0.01 0.00 -0.13 -0.45 -0.07 0.00 4 1 -0.07 -0.02 -0.15 -0.01 0.00 0.17 0.63 0.04 0.00 5 1 -0.36 -0.04 -0.12 0.55 0.05 0.07 -0.30 0.14 0.06 6 1 0.43 0.00 -0.11 -0.54 -0.06 0.07 -0.32 0.13 -0.05 7 7 0.00 0.01 0.05 0.00 0.00 0.11 0.00 0.11 0.00 8 5 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 -0.14 0.00 7 8 9 A A A Frequencies -- 1196.1700 1203.3755 1203.3905 Red. masses -- 1.1447 1.0609 1.0610 Frc consts -- 0.9650 0.9052 0.9053 IR Inten -- 108.8065 3.6113 3.6869 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 0.01 -0.01 2 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.00 3 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 4 1 0.53 0.17 0.00 -0.20 -0.09 0.57 0.24 0.11 0.48 5 1 0.55 -0.06 0.17 -0.11 0.64 0.31 -0.24 -0.16 -0.23 6 1 0.55 -0.06 -0.17 0.26 0.05 -0.17 0.07 -0.66 0.34 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.06 -0.05 10 11 12 A A A Frequencies -- 1329.2936 1676.3386 1676.4608 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2277 1.7477 1.7477 IR Inten -- 113.6635 27.5727 27.5117 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.11 -0.18 0.15 0.52 -0.39 0.25 -0.40 0.08 2 1 0.53 -0.11 0.18 0.14 0.53 0.39 -0.25 0.38 0.07 3 1 0.53 0.21 0.00 -0.29 -0.15 0.01 0.00 0.00 0.75 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2472.4489 2532.8743 2532.9026 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6800 4.2246 4.2246 IR Inten -- 67.0683 231.1819 231.0954 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 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 1 -0.15 0.56 0.00 -0.01 0.05 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.18 -0.33 0.56 0.12 0.21 -0.38 6 1 -0.15 -0.28 -0.48 0.19 0.36 0.60 0.09 0.16 0.30 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 -0.01 -0.10 0.00 -0.10 0.01 16 17 18 A A A Frequencies -- 3464.0964 3580.9838 3581.0865 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2511 8.2515 IR Inten -- 2.5193 27.8896 27.9098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.27 -0.47 0.24 0.34 0.56 0.15 0.18 0.34 2 1 -0.18 -0.27 0.48 -0.25 -0.34 0.57 0.14 0.17 -0.33 3 1 -0.18 0.55 0.00 0.00 -0.01 -0.02 -0.28 0.76 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 0.01 0.00 0.00 0.00 7 7 0.04 0.00 0.00 0.00 0.00 -0.08 0.00 -0.08 0.00 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 -- 24.55808 103.16471 103.16545 X 1.00000 0.00000 0.00000 Y 0.00000 0.99947 0.03267 Z 0.00000 -0.03267 0.99947 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52690 0.83957 0.83956 Rotational constants (GHZ): 73.48869 17.49378 17.49366 Zero-point vibrational energy 183978.0 (Joules/Mol) 43.97180 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.78 908.12 918.71 918.86 1537.55 (Kelvin) 1538.09 1721.02 1731.39 1731.41 1912.55 2411.87 2412.05 3557.30 3644.24 3644.28 4984.06 5152.23 5152.38 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073919 Thermal correction to Enthalpy= 0.074863 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150771 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.385 12.018 59.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.607 6.056 3.116 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379074D-21 -21.421276 -49.324311 Total V=0 0.646010D+11 10.810239 24.891496 Vib (Bot) 0.962729D-32 -32.016496 -73.720706 Vib (Bot) 1 0.736585D+00 -0.132777 -0.305731 Vib (V=0) 0.164066D+01 0.215020 0.495101 Vib (V=0) 1 0.139026D+01 0.143095 0.329488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578730D+04 3.762476 8.663422 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029387 -0.000002837 -0.000008149 2 1 0.000029614 -0.000002632 0.000007752 3 1 0.000031163 0.000010879 0.000000015 4 1 0.000040617 -0.000016258 -0.000000088 5 1 0.000043470 0.000005564 -0.000012456 6 1 0.000043545 0.000005654 0.000012485 7 7 0.000052922 0.000001522 0.000000533 8 5 -0.000270718 -0.000001891 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270718 RMS 0.000059561 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 --- 0.00264 0.01755 0.01756 0.04242 0.05830 Eigenvalues --- 0.05833 0.08901 0.08904 0.12353 0.14022 Eigenvalues --- 0.14027 0.19802 0.30419 0.50899 0.50902 Eigenvalues --- 0.61212 0.94769 0.94775 Angle between quadratic step and forces= 36.73 degrees. Linear search not attempted -- first point. TrRot= -0.000142 0.000000 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 -1.21014 0.00003 0.00000 0.00071 0.00057 -1.20957 Y1 3.24600 0.00000 0.00000 -0.00007 -0.00007 3.24593 Z1 0.09516 -0.00001 0.00000 -0.00012 -0.00012 0.09503 X2 -1.21014 0.00003 0.00000 0.00071 0.00057 -1.20957 Y2 3.25142 0.00000 0.00000 -0.00007 -0.00007 3.25135 Z2 3.20656 0.00001 0.00000 0.00012 0.00012 3.20669 X3 -1.20980 0.00003 0.00000 0.00070 0.00056 -1.20924 Y3 5.94333 0.00001 0.00000 0.00014 0.00014 5.94347 Z3 1.64617 0.00000 0.00000 0.00000 0.00000 1.64616 X4 3.20884 0.00004 0.00000 0.00000 -0.00014 3.20870 Y4 1.93435 -0.00002 0.00000 0.00019 0.00019 1.93454 Z4 1.65321 0.00000 0.00000 0.00000 0.00000 1.65321 X5 3.20862 0.00004 0.00000 0.00002 -0.00012 3.20849 Y5 5.24986 0.00001 0.00000 -0.00009 -0.00009 5.24977 Z5 -0.26876 -0.00001 0.00000 0.00016 0.00016 -0.26859 X6 3.20862 0.00004 0.00000 0.00002 -0.00012 3.20849 Y6 5.25663 0.00001 0.00000 -0.00009 -0.00009 5.25653 Z6 3.56344 0.00001 0.00000 -0.00016 -0.00016 3.56328 X7 -0.51928 0.00005 0.00000 0.00032 0.00018 -0.51911 Y7 4.14687 0.00000 0.00000 0.00000 0.00000 4.14686 Z7 1.64929 0.00000 0.00000 0.00000 0.00000 1.64929 X8 2.63403 -0.00027 0.00000 -0.00135 -0.00149 2.63254 Y8 4.14684 0.00000 0.00000 0.00000 0.00000 4.14685 Z8 1.64929 0.00000 0.00000 0.00000 0.00000 1.64929 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.217937D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 15:47:53 2013.