Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4972. 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 21-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\jq411\Desktop\3rdyearlab\QJL_NH3BH3_freq_631G_DP.chk Default route: MaxDisk=10GB ------------------------------------------------ # 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=-5,140=1/1,2,3; 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 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.913 0.54047 -0.00004 H -0.91308 -0.88572 -0.82339 H -0.91309 -0.88568 0.82337 H 1.42557 -1.58119 0.00003 H 1.42538 0.17532 -1.01411 H 1.42536 0.17537 1.01408 N -0.54758 -0.41031 -0.00001 B 1.12056 -0.41024 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 -0.912996 0.540469 -0.000035 2 1 0 -0.913076 -0.885715 -0.823386 3 1 0 -0.913087 -0.885683 0.823372 4 1 0 1.425568 -1.581194 0.000029 5 1 0 1.425379 0.175321 -1.014108 6 1 0 1.425362 0.175368 1.014085 7 7 0 -0.547575 -0.410312 -0.000014 8 5 0 1.120564 -0.410240 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646787 0.000000 3 H 1.646787 1.646758 0.000000 4 H 3.157584 2.575065 2.575060 0.000000 5 H 2.574815 2.574984 3.157608 2.028255 0.000000 6 H 2.574812 3.157608 2.574984 2.028255 2.028193 7 N 1.018586 1.018597 1.018598 2.294397 2.294319 8 B 2.244819 2.244935 2.244933 1.210025 1.210045 6 7 8 6 H 0.000000 7 N 2.294319 0.000000 8 B 1.210044 1.668139 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): 73.4666959 17.4986359 17.4984940 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 40.4345798417 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= 8.41D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2586949. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246903208 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -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=2557731. 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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.07D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76065 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40166 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418967 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766706 -0.020035 -0.020035 5 H -0.001438 -0.001439 0.003400 -0.020035 0.766738 -0.020045 6 H -0.001438 0.003400 -0.001439 -0.020035 -0.020045 0.766738 7 N 0.338494 0.338483 0.338483 -0.027543 -0.027549 -0.027549 8 B -0.017534 -0.017532 -0.017532 0.417343 0.417340 0.417340 7 8 1 H 0.338494 -0.017534 2 H 0.338483 -0.017532 3 H 0.338483 -0.017532 4 H -0.027543 0.417343 5 H -0.027549 0.417340 6 H -0.027549 0.417340 7 N 6.475974 0.182831 8 B 0.182831 3.582046 Mulliken charges: 1 1 H 0.302282 2 H 0.302272 3 H 0.302272 4 H -0.116959 5 H -0.116971 6 H -0.116971 7 N -0.591623 8 B 0.035698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315203 8 B -0.315203 APT charges: 1 1 H 0.180611 2 H 0.180590 3 H 0.180590 4 H -0.235377 5 H -0.235413 6 H -0.235412 7 N -0.363409 8 B 0.527820 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178382 8 B -0.178382 Electronic spatial extent (au): = 132.4641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5648 Y= -0.0003 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1532 YY= -15.5745 ZZ= -15.5751 XY= 2.2830 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7189 YY= 0.8597 ZZ= 0.8592 XY= 2.2830 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8343 YYY= 20.7599 ZZZ= 0.0003 XYY= -11.9068 XXY= 7.4470 XXZ= 0.0001 XZZ= -10.9702 YZZ= 4.7977 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.6420 YYYY= -52.6359 ZZZZ= -34.2962 XXXY= 11.4182 XXXZ= -0.0001 YYYX= 13.3921 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -30.0841 XXZZ= -27.0290 YYZZ= -12.7471 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 4.9918 N-N= 4.043457984172D+01 E-N=-2.729557835615D+02 KE= 8.236640043316D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.111 Approx polarizability: 26.342 0.000 31.244 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 0.0008 0.0011 18.5291 23.7710 41.0204 Low frequencies --- 266.2833 632.2327 639.8242 Diagonal vibrational polarizability: 5.0230254 2.5455776 2.5465864 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 -- 266.2747 632.2327 639.8242 Red. masses -- 1.0078 4.9939 1.0453 Frc consts -- 0.0421 1.1761 0.2521 IR Inten -- 0.0000 14.0031 3.5518 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.37 0.01 0.00 0.58 0.17 0.00 2 1 0.00 -0.39 0.22 0.35 0.00 0.00 -0.30 0.20 -0.02 3 1 0.00 0.39 0.22 0.35 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 -0.28 0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.01 0.03 -0.23 0.14 0.02 6 1 0.00 -0.32 0.18 -0.29 -0.01 -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 -- 639.9385 1069.2379 1069.5990 Red. masses -- 1.0452 1.3349 1.3342 Frc consts -- 0.2522 0.8992 0.8993 IR Inten -- 3.5402 40.5830 40.4671 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.21 0.00 0.00 0.13 -0.45 -0.07 0.00 2 1 -0.51 -0.02 0.18 -0.39 -0.03 0.08 0.22 -0.11 0.03 3 1 0.51 0.01 0.18 0.39 0.03 0.08 0.22 -0.11 -0.03 4 1 0.00 0.00 0.16 0.00 0.00 -0.17 0.63 0.04 0.00 5 1 0.40 0.02 0.12 -0.54 -0.06 -0.07 -0.31 0.14 0.06 6 1 -0.40 -0.02 0.12 0.54 0.06 -0.07 -0.31 0.14 -0.06 7 7 0.00 0.00 -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 -- 1196.7211 1203.7163 1203.7264 Red. masses -- 1.1450 1.0607 1.0613 Frc consts -- 0.9662 0.9055 0.9060 IR Inten -- 108.6656 3.4544 3.8523 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 0.53 0.17 0.00 0.01 0.00 0.75 -0.31 -0.14 0.02 5 1 0.55 -0.06 0.17 -0.25 0.37 0.08 0.10 0.54 0.38 6 1 0.55 -0.06 -0.17 0.24 -0.40 0.10 0.12 0.52 -0.37 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 0.00 -0.07 0.01 -0.07 0.00 10 11 12 A A A Frequencies -- 1329.7742 1676.4598 1676.5819 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2286 1.7480 1.7480 IR Inten -- 113.6816 27.5777 27.5166 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 0.07 3 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.08 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 -- 2470.4060 2530.4292 2530.4546 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2164 4.2163 IR Inten -- 67.2330 231.3703 231.2852 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 0.00 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 -0.19 -0.36 0.61 0.09 0.16 -0.30 6 1 -0.15 -0.28 -0.48 0.18 0.33 0.56 0.12 0.21 0.38 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 -- 3462.6316 3579.4864 3579.5909 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2443 8.2447 IR Inten -- 2.5124 27.9230 27.9422 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 0.00 -0.01 -0.02 -0.28 0.76 0.00 2 1 -0.18 -0.27 -0.47 0.24 0.34 0.56 0.14 0.18 0.34 3 1 -0.18 -0.27 0.48 -0.25 -0.34 0.57 0.14 0.17 -0.33 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 -- 24.56543 103.13611 103.13694 X 1.00000 -0.00005 -0.00001 Y 0.00005 1.00000 0.00016 Z 0.00001 -0.00016 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83980 0.83979 Rotational constants (GHZ): 73.46670 17.49864 17.49849 Zero-point vibrational energy 183968.2 (Joules/Mol) 43.96946 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.11 909.64 920.56 920.73 1538.39 (Kelvin) 1538.91 1721.81 1731.88 1731.89 1913.25 2412.05 2412.22 3554.36 3640.72 3640.76 4981.95 5150.08 5150.23 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.601 6.041 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378055D-21 -21.422445 -49.327002 Total V=0 0.641734D+11 10.807355 24.884855 Vib (Bot) 0.960264D-32 -32.017609 -73.723270 Vib (Bot) 1 0.727168D+00 -0.138365 -0.318598 Vib (V=0) 0.163001D+01 0.212191 0.488587 Vib (V=0) 1 0.138248D+01 0.140659 0.323880 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578657D+04 3.762421 8.663295 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053098 -0.000095424 -0.000000003 2 1 0.000050738 0.000050559 0.000084545 3 1 0.000050706 0.000050725 -0.000084798 4 1 -0.000041584 0.000113415 0.000000040 5 1 -0.000039047 -0.000059518 0.000099236 6 1 -0.000038990 -0.000059423 -0.000098929 7 7 -0.000056059 0.000000758 0.000000363 8 5 0.000021138 -0.000001091 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113415 RMS 0.000059328 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 0.01762 0.01763 0.04247 0.05833 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14025 Eigenvalues --- 0.14030 0.19816 0.30431 0.50811 0.50813 Eigenvalues --- 0.61179 0.94703 0.94709 Angle between quadratic step and forces= 45.40 degrees. Linear search not attempted -- first point. TrRot= -0.000008 -0.000001 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 -1.72531 0.00005 0.00000 0.00059 0.00058 -1.72473 Y1 1.02134 -0.00010 0.00000 -0.00015 -0.00015 1.02118 Z1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X2 -1.72546 0.00005 0.00000 0.00057 0.00056 -1.72490 Y2 -1.67376 0.00005 0.00000 0.00008 0.00007 -1.67368 Z2 -1.55597 0.00008 0.00000 0.00013 0.00013 -1.55584 X3 -1.72548 0.00005 0.00000 0.00056 0.00056 -1.72493 Y3 -1.67370 0.00005 0.00000 0.00008 0.00008 -1.67362 Z3 1.55595 -0.00008 0.00000 -0.00013 -0.00013 1.55582 X4 2.69393 -0.00004 0.00000 -0.00050 -0.00051 2.69342 Y4 -2.98802 0.00011 0.00000 0.00051 0.00051 -2.98752 Z4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X5 2.69358 -0.00004 0.00000 -0.00051 -0.00052 2.69305 Y5 0.33131 -0.00006 0.00000 -0.00025 -0.00025 0.33106 Z5 -1.91639 0.00010 0.00000 0.00043 0.00043 -1.91596 X6 2.69354 -0.00004 0.00000 -0.00051 -0.00052 2.69302 Y6 0.33140 -0.00006 0.00000 -0.00026 -0.00026 0.33114 Z6 1.91634 -0.00010 0.00000 -0.00042 -0.00043 1.91592 X7 -1.03477 -0.00006 0.00000 0.00027 0.00026 -1.03450 Y7 -0.77538 0.00000 0.00000 -0.00001 -0.00001 -0.77538 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 2.11756 0.00002 0.00000 -0.00041 -0.00041 2.11715 Y8 -0.77524 0.00000 0.00000 0.00000 0.00000 -0.77524 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.713613D-07 Optimization completed. -- Stationary point found. 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0005310,0.00009542,0.,-0.00005074,-0.00005056,-0.00008455,-0.00005071, -0.00005072,0.00008480,0.00004158,-0.00011342,-0.00000004,0.00003905,0 .00005952,-0.00009924,0.00003899,0.00005942,0.00009893,0.00005606,-0.0 0000076,-0.00000036,-0.00002114,0.00000109,0.00000045|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 21 17:42:49 2014.