Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\tew111\Computational\Inorganic\NH3BH3\NH3BH3_freq_TW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.46056 1.41666 -0.00003 H -1.46049 -0.33942 -1.01389 H -1.46051 -0.33941 1.01386 H 0.8775 -0.70464 0.00001 H 0.87746 0.72136 -0.82331 H 0.87744 0.72137 0.82331 B -1.15563 0.24596 -0.00002 N 0.51208 0.24602 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 -1.460563 1.416664 -0.000026 2 1 0 -1.460491 -0.339421 -1.013887 3 1 0 -1.460510 -0.339407 1.013859 4 1 0 0.877495 -0.704642 0.000012 5 1 0 0.877456 0.721359 -0.823305 6 1 0 0.877440 0.721374 0.823305 7 5 0 -1.155632 0.245957 -0.000015 8 7 0 0.512079 0.246018 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574404 2.574403 0.000000 5 H 2.574407 2.574407 3.156973 1.646612 0.000000 6 H 2.574405 3.156974 2.574408 1.646613 1.646610 7 B 1.209768 1.209770 1.209769 2.244381 2.244384 8 N 2.293846 2.293848 2.293848 1.018471 1.018471 6 7 8 6 H 0.000000 7 B 2.244384 0.000000 8 N 1.018470 1.667711 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 73.4939576 17.5068224 17.5068210 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427135436 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891064 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.12D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.45D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021358 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021358 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418944 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582082 0.182973 8 N 0.182973 6.475573 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035463 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 APT charges: 1 1 H -0.235327 2 H -0.235330 3 H -0.235330 4 H 0.180650 5 H 0.180649 6 H 0.180649 7 B 0.527373 8 N -0.363334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178614 8 N 0.178614 Electronic spatial extent (au): = 126.7026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5647 Y= 0.0002 Z= 0.0001 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5462 YY= -15.5735 ZZ= -15.5736 XY= 1.3688 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9818 YY= 0.9910 ZZ= 0.9908 XY= 1.3688 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.7717 YYY= -13.0834 ZZZ= 0.0005 XYY= 11.8542 XXY= -4.5621 XXZ= 0.0001 XZZ= 11.5174 YZZ= -2.2392 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.6562 YYYY= -41.5042 ZZZZ= -34.2847 XXXY= 7.3222 XXXZ= -0.0005 YYYX= 8.1458 YYYZ= 0.0002 ZZZX= -0.0006 ZZZY= 0.0001 XXYY= -28.9346 XXZZ= -27.8124 YYZZ= -11.5874 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 3.2678 N-N= 4.044271354359D+01 E-N=-2.729731619797D+02 KE= 8.236808846081D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 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 --- -3.2536 -2.7238 0.0005 0.0006 0.0008 3.6951 Low frequencies --- 263.3396 632.9623 638.4414 Diagonal vibrational polarizability: 5.0236507 2.5457386 2.5456295 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 -- 263.3396 632.9623 638.4414 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0115 3.5501 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.29 -0.03 0.00 0.46 0.11 0.00 2 1 0.00 -0.32 0.18 0.29 0.02 0.03 -0.23 0.14 -0.02 3 1 0.00 0.32 0.18 0.29 0.02 -0.03 -0.23 0.14 0.02 4 1 0.00 0.00 -0.45 -0.36 0.00 0.00 0.59 0.17 0.00 5 1 0.00 0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 0.02 6 1 0.00 -0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 638.4963 1069.1626 1069.1756 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5468 40.5063 40.5107 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.15 0.63 0.04 0.00 0.00 0.00 -0.17 2 1 -0.40 -0.02 0.12 -0.31 0.14 -0.06 0.55 0.06 -0.07 3 1 0.40 0.02 0.12 -0.32 0.14 0.06 -0.54 -0.06 -0.07 4 1 0.00 0.00 0.21 -0.45 -0.07 0.00 0.00 0.00 0.13 5 1 0.51 0.02 0.18 0.22 -0.11 -0.03 0.39 0.03 0.08 6 1 -0.51 -0.02 0.18 0.22 -0.11 0.03 -0.39 -0.03 0.08 7 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 0.14 8 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 -0.11 7 8 9 A A A Frequencies -- 1196.1913 1203.5467 1203.5498 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9560 3.4676 3.4689 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 0.00 -0.01 0.00 0.75 -0.28 -0.13 -0.02 2 1 0.55 -0.09 -0.15 0.25 -0.37 0.08 0.13 0.54 -0.39 3 1 0.55 -0.09 0.15 -0.24 0.40 0.10 0.15 0.52 0.38 4 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 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 -- 1328.8280 1676.0345 1676.0373 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6266 27.5636 27.5656 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 0.00 0.02 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 4 1 0.53 0.21 0.00 -0.28 -0.15 -0.15 -0.06 -0.03 0.73 5 1 0.53 -0.11 0.18 0.19 0.43 0.36 -0.21 0.49 0.15 6 1 0.53 -0.11 -0.18 0.09 0.59 -0.40 0.27 -0.27 -0.01 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.01 0.00 -0.01 -0.06 13 14 15 A A A Frequencies -- 2471.9710 2532.0587 2532.0904 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2012 231.2495 231.2391 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 0.00 0.02 -0.01 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.35 0.59 0.10 0.18 0.33 3 1 -0.15 -0.28 0.48 -0.18 -0.34 0.58 0.11 0.19 -0.36 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 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 -- 3464.0988 3581.1292 3581.1459 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5107 27.9527 27.9532 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 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.18 0.55 0.00 -0.28 0.76 0.00 -0.02 0.07 -0.02 5 1 -0.18 -0.27 0.47 0.16 0.21 -0.39 -0.23 -0.32 0.54 6 1 -0.18 -0.27 -0.47 0.12 0.15 0.29 0.26 0.35 0.60 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 -0.08 0.01 0.00 -0.01 -0.08 ------------------- - 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 -- 24.55632 103.08788 103.08789 X 1.00000 -0.00004 0.00001 Y 0.00004 0.83775 -0.54605 Z 0.00001 0.54605 0.83775 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49396 17.50682 17.50682 Zero-point vibrational energy 183975.2 (Joules/Mol) 43.97114 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.89 910.69 918.57 918.65 1538.28 (Kelvin) 1538.30 1721.05 1731.63 1731.64 1911.88 2411.44 2411.44 3556.61 3643.06 3643.11 4984.06 5152.44 5152.46 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379000D-21 -21.421361 -49.324507 Total V=0 0.645163D+11 10.809669 24.890183 Vib (Bot) 0.963296D-32 -32.016240 -73.720117 Vib (Bot) 1 0.736354D+00 -0.132914 -0.306045 Vib (V=0) 0.163980D+01 0.214790 0.494573 Vib (V=0) 1 0.139007D+01 0.143035 0.329351 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662638 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000174 0.000000696 0.000000002 2 1 -0.000000467 -0.000000121 -0.000000464 3 1 -0.000000523 -0.000000168 0.000000575 4 1 -0.000002048 -0.000000479 0.000000130 5 1 -0.000001800 0.000000321 -0.000000741 6 1 -0.000001630 0.000000301 0.000001000 7 5 0.000002442 0.000000095 -0.000000097 8 7 0.000004200 -0.000000646 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001256 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 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30461 0.50868 0.50869 Eigenvalues --- 0.61219 0.94785 0.94785 Angle between quadratic step and forces= 44.33 degrees. Linear search not attempted -- first point. TrRot= 0.000004 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 -2.76006 0.00000 0.00000 0.00001 0.00001 -2.76005 Y1 2.67711 0.00000 0.00000 0.00000 0.00000 2.67711 Z1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X2 -2.75993 0.00000 0.00000 0.00000 0.00001 -2.75992 Y2 -0.64141 0.00000 0.00000 0.00000 0.00000 -0.64141 Z2 -1.91597 0.00000 0.00000 0.00000 0.00000 -1.91597 X3 -2.75996 0.00000 0.00000 0.00000 0.00001 -2.75996 Y3 -0.64139 0.00000 0.00000 0.00000 0.00000 -0.64139 Z3 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 X4 1.65823 0.00000 0.00000 -0.00002 -0.00002 1.65821 Y4 -1.33158 0.00000 0.00000 -0.00001 -0.00001 -1.33159 Z4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X5 1.65815 0.00000 0.00000 -0.00003 -0.00002 1.65813 Y5 1.36317 0.00000 0.00000 0.00001 0.00001 1.36318 Z5 -1.55582 0.00000 0.00000 -0.00001 -0.00001 -1.55583 X6 1.65812 0.00000 0.00000 -0.00003 -0.00002 1.65810 Y6 1.36320 0.00000 0.00000 0.00000 0.00000 1.36320 Z6 1.55582 0.00000 0.00000 0.00001 0.00001 1.55583 X7 -2.18383 0.00000 0.00000 0.00002 0.00002 -2.18381 Y7 0.46479 0.00000 0.00000 0.00000 0.00000 0.46479 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 0.96769 0.00000 0.00000 0.00001 0.00001 0.96770 Y8 0.46491 0.00000 0.00000 0.00000 0.00000 0.46491 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.130623D-10 Optimization completed. -- Stationary point found. 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0313,0.00000090,0.71417341||0.00000017,-0.00000070,0.,0.00000047,0.000 00012,0.00000046,0.00000052,0.00000017,-0.00000057,0.00000205,0.000000 48,-0.00000013,0.00000180,-0.00000032,0.00000074,0.00000163,-0.0000003 0,-0.00000100,-0.00000244,-0.00000010,0.00000010,-0.00000420,0.0000006 5,0.00000040|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 16:55:36 2013.