Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4588. 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 17-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder 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; ----------- BH3NH3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.78961 1.71885 -0.00479 H -0.78953 0.29283 -0.82807 H -0.78954 0.29286 0.81855 H 1.54848 -0.40241 -0.00473 H 1.5484 1.35364 -1.01864 H 1.54839 1.35369 1.00911 N -0.42418 0.7682 -0.00477 B 1.24353 0.76829 -0.00475 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 -0.789613 1.718851 -0.004789 2 1 0 -0.789530 0.292826 -0.828065 3 1 0 -0.789543 0.292860 0.818546 4 1 0 1.548482 -0.402413 -0.004725 5 1 0 1.548401 1.353641 -1.018637 6 1 0 1.548385 1.353687 1.009109 7 7 0 -0.424178 0.768199 -0.004767 8 5 0 1.243534 0.768289 -0.004753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156968 2.574402 2.574401 0.000000 5 H 2.574408 2.574406 3.156973 2.027743 0.000000 6 H 2.574406 3.156973 2.574408 2.027744 2.027746 7 N 1.018470 1.018470 1.018471 2.293844 2.293849 8 B 2.244383 2.244383 2.244383 1.209767 1.209769 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209769 1.667712 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): 73.4939752 17.5068125 17.5068098 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 40.4427103972 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) = -83.2246891063 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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.27D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.91D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.27D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 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 0.418943 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418943 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338531 0.338532 0.338531 -0.027571 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338532 -0.017553 3 H 0.338531 -0.017553 4 H -0.027571 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475573 0.182972 8 B 0.182972 3.582081 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591428 8 B 0.035463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 APT charges: 1 1 H 0.180650 2 H 0.180650 3 H 0.180649 4 H -0.235327 5 H -0.235330 6 H -0.235330 7 N -0.363335 8 B 0.527374 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178614 8 B -0.178614 Electronic spatial extent (au): = 164.4510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5245 YY= -15.5740 ZZ= -15.5736 XY= -4.2751 XZ= 0.0265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6338 YY= 1.3167 ZZ= 1.3171 XY= -4.2751 XZ= 0.0265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.7914 YYY= -34.3030 ZZZ= 0.2223 XYY= -16.1708 XXY= -14.9996 XXZ= 0.0929 XZZ= -12.8864 YZZ= -13.5561 YYZ= 0.0740 XYZ= 0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.9990 YYYY= -84.5470 ZZZZ= -34.2868 XXXY= -26.7302 XXXZ= 0.1653 YYYX= -32.5204 YYYZ= 0.1629 ZZZX= 0.1837 ZZZY= 0.1936 XXYY= -41.4809 XXZZ= -29.9580 YYZZ= -23.0658 XXYZ= 0.0714 YYXZ= 0.0769 ZZXY= -9.6054 N-N= 4.044271039716D+01 E-N=-2.729731575495D+02 KE= 8.236808969724D+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 --- -3.4954 -2.7994 -0.0010 -0.0004 -0.0003 3.7087 Low frequencies --- 263.3369 632.9604 638.4385 Diagonal vibrational polarizability: 5.0236877 2.5457368 2.5456247 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 -- 263.3368 632.9604 638.4385 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0117 3.5501 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.36 0.00 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 0.36 0.00 0.00 -0.30 0.20 -0.01 3 1 0.00 0.39 0.22 0.36 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 -0.29 0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.02 0.03 -0.22 0.14 0.02 6 1 0.00 -0.32 0.18 -0.29 -0.02 -0.03 -0.23 0.14 -0.02 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 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 -- 638.4962 1069.1617 1069.1748 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5467 40.5062 40.5106 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.21 -0.45 -0.07 0.00 0.01 0.00 -0.13 2 1 -0.50 -0.02 0.18 0.23 -0.11 0.02 0.38 0.03 -0.08 3 1 0.51 0.01 0.18 0.22 -0.11 -0.03 -0.39 -0.02 -0.08 4 1 -0.01 0.00 0.15 0.63 0.04 0.00 -0.01 0.00 0.17 5 1 0.40 0.02 0.12 -0.30 0.14 0.06 0.55 0.05 0.07 6 1 -0.39 -0.02 0.12 -0.32 0.14 -0.05 -0.54 -0.06 0.07 7 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 8 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 7 8 9 A A A Frequencies -- 1196.1904 1203.5462 1203.5493 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9563 3.4677 3.4688 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.55 0.17 0.00 0.02 0.01 0.75 -0.28 -0.13 0.06 5 1 0.55 -0.09 0.15 -0.25 0.34 0.06 0.12 0.56 0.39 6 1 0.55 -0.09 -0.15 0.23 -0.42 0.12 0.16 0.50 -0.38 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 0.01 -0.07 0.00 -0.07 -0.01 10 11 12 A A A Frequencies -- 1328.8260 1676.0344 1676.0369 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6270 27.5637 27.5656 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.28 -0.14 -0.19 -0.07 -0.04 0.72 2 1 0.53 -0.11 -0.18 0.08 0.60 -0.40 0.28 -0.25 -0.02 3 1 0.53 -0.11 0.18 0.20 0.41 0.36 -0.20 0.51 0.17 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 0.00 0.01 -0.01 -0.01 -0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.02 0.00 -0.02 -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 -- 2471.9738 2532.0621 2532.0938 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2219 IR Inten -- 67.2010 231.2491 231.2390 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.56 0.00 0.00 -0.01 -0.01 -0.22 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.59 0.10 0.18 -0.33 6 1 -0.15 -0.28 -0.48 0.18 0.34 0.58 0.11 0.19 0.36 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 0.00 -0.10 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 3464.1000 3581.1330 3581.1455 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5107 27.9527 27.9534 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.27 0.73 0.00 -0.08 0.21 -0.02 2 1 -0.18 -0.27 -0.47 0.07 0.08 0.17 0.27 0.37 0.64 3 1 -0.18 -0.27 0.47 0.20 0.26 -0.48 -0.20 -0.28 0.46 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.04 0.00 0.00 0.00 -0.08 0.02 0.00 -0.02 -0.08 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 -- 24.55631 103.08794 103.08795 X 1.00000 -0.00002 -0.00005 Y 0.00005 0.21699 0.97617 Z 0.00001 0.97617 -0.21699 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49398 17.50681 17.50681 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: 378.88 910.69 918.57 918.65 1538.28 (Kelvin) 1538.30 1721.05 1731.63 1731.64 1911.88 2411.44 2411.44 3556.61 3643.07 3643.11 4984.06 5152.45 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 0.379002D-21 -21.421359 -49.324501 Total V=0 0.645167D+11 10.809672 24.890190 Vib (Bot) 0.963302D-32 -32.016238 -73.720112 Vib (Bot) 1 0.736362D+00 -0.132908 -0.306033 Vib (V=0) 0.163981D+01 0.214793 0.494579 Vib (V=0) 1 0.139007D+01 0.143038 0.329356 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 0.000001925 0.000001011 -0.000000067 2 1 0.000001536 -0.000000425 -0.000000979 3 1 0.000001773 -0.000000116 0.000000340 4 1 0.000000349 -0.000000932 0.000000054 5 1 0.000000533 0.000000278 -0.000000598 6 1 0.000000502 0.000000251 0.000000685 7 7 -0.000003821 0.000000042 0.000000789 8 5 -0.000002797 -0.000000109 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003821 RMS 0.000001243 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= 44.23 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 -1.49215 0.00000 0.00000 0.00003 0.00002 -1.49213 Y1 3.24816 0.00000 0.00000 0.00001 0.00001 3.24817 Z1 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 X2 -1.49200 0.00000 0.00000 0.00002 0.00002 -1.49198 Y2 0.55336 0.00000 0.00000 -0.00001 -0.00001 0.55335 Z2 -1.56482 0.00000 0.00000 -0.00001 -0.00001 -1.56482 X3 -1.49202 0.00000 0.00000 0.00002 0.00002 -1.49200 Y3 0.55343 0.00000 0.00000 0.00000 0.00000 0.55342 Z3 1.54683 0.00000 0.00000 0.00001 0.00001 1.54684 X4 2.92621 0.00000 0.00000 0.00000 -0.00001 2.92620 Y4 -0.76045 0.00000 0.00000 0.00000 0.00000 -0.76045 Z4 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00893 X5 2.92605 0.00000 0.00000 -0.00001 -0.00001 2.92604 Y5 2.55801 0.00000 0.00000 0.00000 0.00000 2.55801 Z5 -1.92494 0.00000 0.00000 0.00000 0.00000 -1.92495 X6 2.92602 0.00000 0.00000 -0.00001 -0.00001 2.92601 Y6 2.55810 0.00000 0.00000 0.00000 0.00000 2.55810 Z6 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 X7 -0.80158 0.00000 0.00000 -0.00001 -0.00001 -0.80159 Y7 1.45169 0.00000 0.00000 0.00000 0.00000 1.45168 Z7 -0.00901 0.00000 0.00000 0.00000 0.00000 -0.00901 X8 2.34994 0.00000 0.00000 -0.00002 -0.00002 2.34992 Y8 1.45186 0.00000 0.00000 0.00000 0.00000 1.45186 Z8 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00898 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.111941D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 12:57:41 2013.