Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4384. 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=E:\3rdyearlab\BH3\energy\BH3NH3\initial opt bh3nh3 ultratightfor freq.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; ----------- freq_BH3NH3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.5909 0.33426 -0.00004 H -1.59082 -1.09177 -0.82331 H -1.59083 -1.09174 0.8233 H 0.7472 -1.78701 0.00003 H 0.74712 -0.03095 -1.01388 H 0.7471 -0.03091 1.01386 N -1.22546 -0.6164 -0.00001 B 0.44225 -0.61631 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 -1.590899 0.334256 -0.000036 2 1 0 -1.590816 -1.091769 -0.823312 3 1 0 -1.590829 -1.091735 0.823299 4 1 0 0.747196 -1.787008 0.000029 5 1 0 0.747115 -0.030953 -1.013884 6 1 0 0.747099 -0.030908 1.013862 7 7 0 -1.225464 -0.616396 -0.000013 8 5 0 0.442247 -0.616306 0.000000 --------------------------------------------------------------------- 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 2.574407 3.156974 2.027745 0.000000 6 H 2.574406 3.156973 2.574408 2.027744 2.027746 7 N 1.018470 1.018471 1.018470 2.293844 2.293850 8 B 2.244382 2.244383 2.244382 1.209767 1.209770 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209769 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): 73.4939626 17.5068242 17.5068219 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 40.4427159117 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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.43D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.46D-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= 1.78D-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 0.418943 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418944 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418943 -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 0.338531 0.338532 -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 0.338531 -0.017553 3 H 0.338532 -0.017553 4 H -0.027571 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475572 0.182973 8 B 0.182973 3.582082 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 0.180649 3 H 0.180650 4 H -0.235327 5 H -0.235330 6 H -0.235330 7 N -0.363335 8 B 0.527373 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): = 153.9533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= -0.0003 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6067 YY= -15.5732 ZZ= -15.5736 XY= 3.4299 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3111 YY= -1.6554 ZZ= -1.6557 XY= 3.4299 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4242 YYY= 30.3864 ZZZ= 0.0003 XYY= -2.5217 XXY= 6.5374 XXZ= 0.0001 XZZ= -0.4074 YZZ= 8.0069 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2513 YYYY= -73.7029 ZZZZ= -34.2847 XXXY= -0.8796 XXXZ= -0.0003 YYYX= 0.4850 YYYZ= 0.0001 ZZZX= -0.0003 ZZZY= -0.0001 XXYY= -23.3344 XXZZ= -19.3055 YYZZ= -15.3821 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 1.8211 N-N= 4.044271591171D+01 E-N=-2.729731670584D+02 KE= 8.236808910744D+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 --- -3.3467 -2.7923 -0.0010 -0.0008 0.0007 3.7171 Low frequencies --- 263.3383 632.9625 638.4393 Diagonal vibrational polarizability: 5.0236615 2.5457379 2.5456274 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 -- 263.3383 632.9625 638.4393 Red. masses -- 1.0078 5.0021 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 -0.45 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 -0.29 0.20 -0.02 3 1 0.00 0.39 0.22 0.36 0.00 0.00 -0.30 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 -0.23 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 -- 638.4971 1069.1623 1069.1754 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5467 40.5062 40.5107 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 -0.45 -0.07 0.00 0.00 0.00 0.13 2 1 0.51 0.02 -0.18 0.22 -0.11 0.03 -0.39 -0.03 0.08 3 1 -0.51 -0.02 -0.18 0.22 -0.11 -0.03 0.39 0.03 0.08 4 1 0.00 0.00 -0.15 0.63 0.04 0.00 0.00 0.00 -0.17 5 1 -0.40 -0.02 -0.12 -0.32 0.14 0.06 -0.54 -0.06 -0.07 6 1 0.40 0.02 -0.12 -0.31 0.14 -0.06 0.55 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 -- 1196.1912 1203.5465 1203.5499 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9560 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 0.01 0.00 0.75 -0.28 -0.13 0.02 5 1 0.55 -0.09 0.15 -0.25 0.37 0.08 0.13 0.54 0.39 6 1 0.55 -0.09 -0.15 0.24 -0.40 0.10 0.15 0.52 -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 0.00 -0.07 0.00 -0.07 0.00 10 11 12 A A A Frequencies -- 1328.8264 1676.0344 1676.0368 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 -0.15 0.16 0.06 0.03 0.73 2 1 0.53 -0.11 -0.18 0.19 0.43 -0.36 0.21 -0.49 0.16 3 1 0.53 -0.11 0.18 0.09 0.59 0.40 -0.27 0.27 -0.01 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 0.00 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 -0.01 0.00 0.01 -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 -- 2471.9714 2532.0585 2532.0916 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2013 231.2494 231.2392 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 0.01 -0.03 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.60 0.10 0.17 -0.32 6 1 -0.15 -0.28 -0.48 0.18 0.34 0.57 0.11 0.20 0.37 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 3581.1333 3581.1451 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5107 27.9527 27.9535 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.28 0.74 0.00 0.06 -0.16 -0.02 2 1 -0.18 -0.27 -0.47 0.19 0.25 0.45 0.21 0.29 0.48 3 1 -0.18 -0.27 0.47 0.09 0.10 -0.21 -0.27 -0.37 0.63 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 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 24.55632 103.08787 103.08788 X 1.00000 0.00001 -0.00005 Y 0.00005 -0.35721 0.93402 Z 0.00001 0.93402 0.35721 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: 378.88 910.69 918.57 918.65 1538.28 (Kelvin) 1538.30 1721.05 1731.63 1731.64 1911.88 2411.44 2411.44 3556.61 3643.06 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 0.379000D-21 -21.421360 -49.324505 Total V=0 0.645164D+11 10.809670 24.890186 Vib (Bot) 0.963298D-32 -32.016239 -73.720116 Vib (Bot) 1 0.736358D+00 -0.132911 -0.306039 Vib (V=0) 0.163980D+01 0.214791 0.494576 Vib (V=0) 1 0.139007D+01 0.143036 0.329353 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662637 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001918 0.000001016 0.000000052 2 1 0.000001755 -0.000000170 -0.000000418 3 1 0.000001535 -0.000000376 0.000000910 4 1 0.000000280 -0.000000839 -0.000000037 5 1 0.000000376 0.000000065 -0.000000390 6 1 0.000000449 0.000000229 0.000000627 7 7 -0.000003926 0.000000041 -0.000000562 8 5 -0.000002385 0.000000034 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003926 RMS 0.000001199 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= 44.14 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 -3.00636 0.00000 0.00000 0.00003 0.00002 -3.00634 Y1 0.63165 0.00000 0.00000 0.00001 0.00001 0.63166 Z1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X2 -3.00621 0.00000 0.00000 0.00002 0.00002 -3.00619 Y2 -2.06314 0.00000 0.00000 -0.00001 -0.00001 -2.06315 Z2 -1.55583 0.00000 0.00000 -0.00001 -0.00001 -1.55584 X3 -3.00623 0.00000 0.00000 0.00002 0.00002 -3.00621 Y3 -2.06308 0.00000 0.00000 0.00000 0.00000 -2.06308 Z3 1.55581 0.00000 0.00000 0.00001 0.00001 1.55582 X4 1.41200 0.00000 0.00000 0.00000 -0.00001 1.41199 Y4 -3.37696 0.00000 0.00000 0.00000 0.00000 -3.37696 Z4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X5 1.41184 0.00000 0.00000 -0.00001 -0.00001 1.41183 Y5 -0.05849 0.00000 0.00000 0.00000 0.00000 -0.05849 Z5 -1.91596 0.00000 0.00000 0.00000 0.00000 -1.91596 X6 1.41181 0.00000 0.00000 -0.00001 -0.00001 1.41180 Y6 -0.05841 0.00000 0.00000 0.00000 0.00000 -0.05841 Z6 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 X7 -2.31579 0.00000 0.00000 -0.00001 -0.00001 -2.31580 Y7 -1.16482 0.00000 0.00000 0.00000 0.00000 -1.16482 Z7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 0.83573 0.00000 0.00000 -0.00002 -0.00002 0.83571 Y8 -1.16465 0.00000 0.00000 0.00000 0.00000 -1.16465 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 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.054708D-10 Optimization completed. -- Stationary point found. 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 17:15:20 2013.