Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3124. 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\kk2311\Desktop\3rdyearinorganiccomp\NH3BH3\Freq\KK_BH3NH3_ 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; ---------------- NH3_BH3_opt_freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17072 -1.24462 H 1.01387 -0.58536 -1.24462 H -1.01387 -0.58536 -1.24462 H 0. -0.95067 1.09337 H 0.82331 0.47534 1.09337 H -0.82331 0.47534 1.09337 B 0. 0. -0.93973 N 0. 0. 0.72798 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 0.000000 1.170718 -1.244615 2 1 0 1.013873 -0.585360 -1.244618 3 1 0 -1.013873 -0.585360 -1.244618 4 1 0 0.000000 -0.950672 1.093366 5 1 0 0.823305 0.475337 1.093368 6 1 0 -0.823305 0.475337 1.093368 7 5 0 0.000000 0.000000 -0.939728 8 7 0 0.000000 0.000001 0.727983 --------------------------------------------------------------------- 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 2.574405 2.574405 0.000000 5 H 2.574403 2.574407 3.156973 1.646613 0.000000 6 H 2.574403 3.156973 2.574407 1.646613 1.646610 7 B 1.209767 1.209770 1.209770 2.244382 2.244383 8 N 2.293844 2.293848 2.293848 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244383 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 CS[SG(BH2N),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 73.4939474 17.5068249 17.5068237 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 40.4427147756 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) = -83.2246891065 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 8.06D-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 6.35D-06. 5 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= 1.78D-15 Solved reduced A of dimension 125 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 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 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 0.527374 8 N -0.363335 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): = 117.9430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1433 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1899 YY= 0.1899 ZZ= -0.3799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5915 ZZZ= 18.5373 XYY= 0.0000 XXY= 1.5915 XXZ= 8.1550 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1550 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.9079 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7788 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5651 YYZZ= -23.5650 XXYZ= 0.7787 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044271477561D+01 E-N=-2.729731647890D+02 KE= 8.236808858326D+01 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 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 --- -3.2281 -2.7186 0.0005 0.0013 0.0013 3.6857 Low frequencies --- 263.3404 632.9624 638.4422 Diagonal vibrational polarizability: 2.5456302 2.5457320 5.0236564 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 -- 263.3404 632.9624 638.4422 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 0.36 0.00 0.00 0.00 -0.03 0.29 0.00 0.11 0.46 2 1 -0.18 -0.32 0.00 -0.03 0.02 0.29 0.02 0.14 -0.23 3 1 -0.18 0.32 0.00 0.03 0.02 0.29 -0.02 0.14 -0.23 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.00 0.17 0.59 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 -0.02 0.20 -0.29 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 0.02 0.20 -0.29 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 638.4961 1069.1631 1069.1755 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 -0.15 0.00 0.00 0.00 0.04 0.63 -0.17 0.00 0.00 2 1 -0.12 -0.02 -0.40 0.06 0.14 -0.31 -0.07 -0.06 -0.55 3 1 -0.12 0.02 0.40 -0.06 0.14 -0.31 -0.07 0.06 0.55 4 1 -0.21 0.00 0.00 0.00 -0.07 -0.45 0.13 0.00 0.00 5 1 -0.18 0.02 0.51 0.03 -0.11 0.22 0.08 -0.03 -0.39 6 1 -0.18 -0.02 -0.51 -0.03 -0.11 0.22 0.08 0.03 0.39 7 5 0.03 0.00 0.00 0.00 -0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 0.11 0.00 -0.11 0.00 0.00 7 8 9 A A A Frequencies -- 1196.1913 1203.5463 1203.5500 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 0.00 0.17 0.55 0.75 0.00 0.00 0.00 -0.13 -0.28 2 1 0.15 -0.09 0.55 0.09 0.38 -0.24 0.38 0.53 0.14 3 1 -0.15 -0.09 0.55 0.09 -0.38 0.24 -0.38 0.53 0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.8275 1676.0345 1676.0373 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6268 27.5635 27.5658 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.01 3 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 4 1 0.00 0.21 0.53 0.00 -0.15 -0.29 0.75 0.00 0.00 5 1 -0.18 -0.11 0.53 -0.39 0.52 0.14 0.08 -0.39 0.25 6 1 0.18 -0.11 0.53 0.39 0.52 0.14 0.08 0.39 -0.25 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A A A Frequencies -- 2471.9714 2532.0581 2532.0922 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 0.00 0.56 -0.15 -0.01 0.00 0.00 0.00 0.78 -0.22 2 1 0.48 -0.28 -0.15 0.58 -0.35 -0.19 -0.35 0.18 0.11 3 1 -0.48 -0.28 -0.15 0.58 0.35 0.19 0.35 0.18 0.11 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 0.04 -0.10 0.00 0.00 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 -- 3464.0983 3581.1275 3581.1470 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5107 27.9527 27.9533 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 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 -0.18 0.00 0.76 -0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 -0.18 0.34 0.18 0.14 0.57 0.34 0.25 6 1 0.47 -0.27 -0.18 -0.34 0.18 0.14 0.57 -0.34 -0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 0.00 -0.08 0.00 -0.08 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 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 103.08787 103.08787 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49395 17.50682 17.50682 Zero-point vibrational energy 183975.3 (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 1538.29 (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 5152.47 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 0.378997D-21 -21.421364 -49.324513 Total V=0 0.645162D+11 10.809669 24.890182 Vib (Bot) 0.963290D-32 -32.016243 -73.720123 Vib (Bot) 1 0.736351D+00 -0.132915 -0.306048 Vib (V=0) 0.163979D+01 0.214790 0.494571 Vib (V=0) 1 0.139006D+01 0.143035 0.329349 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 0.000000000 0.000000867 -0.000000319 2 1 0.000000494 -0.000000103 -0.000000481 3 1 -0.000000494 -0.000000103 -0.000000481 4 1 0.000000000 -0.000000232 -0.000002133 5 1 0.000000910 0.000000311 -0.000001634 6 1 -0.000000910 0.000000311 -0.000001634 7 5 0.000000000 -0.000000134 0.000002514 8 7 0.000000000 -0.000000918 0.000004170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004170 RMS 0.000001261 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= 44.34 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.21234 0.00000 0.00000 0.00000 0.00000 2.21234 Z1 -2.35198 0.00000 0.00000 0.00001 0.00001 -2.35197 X2 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 Y2 -1.10617 0.00000 0.00000 0.00000 0.00000 -1.10617 Z2 -2.35199 0.00000 0.00000 0.00001 0.00001 -2.35198 X3 -1.91594 0.00000 0.00000 0.00000 0.00000 -1.91594 Y3 -1.10617 0.00000 0.00000 0.00000 0.00000 -1.10617 Z3 -2.35199 0.00000 0.00000 0.00001 0.00001 -2.35198 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79651 0.00000 0.00000 -0.00001 -0.00001 -1.79652 Z4 2.06616 0.00000 0.00000 -0.00003 -0.00002 2.06614 X5 1.55582 0.00000 0.00000 0.00001 0.00001 1.55583 Y5 0.89826 0.00000 0.00000 0.00000 0.00000 0.89826 Z5 2.06617 0.00000 0.00000 -0.00002 -0.00002 2.06615 X6 -1.55582 0.00000 0.00000 -0.00001 -0.00001 -1.55583 Y6 0.89826 0.00000 0.00000 0.00000 0.00000 0.89826 Z6 2.06617 0.00000 0.00000 -0.00002 -0.00002 2.06615 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77583 0.00000 0.00000 0.00002 0.00002 -1.77581 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.37569 0.00000 0.00000 0.00001 0.00001 1.37570 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.098225D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d,p)|B1H6N1|KK2311|15 -Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultr afine scf=conver=9||NH3_BH3_opt_freq||0,1|H,0.,1.170718,-1.244615|H,1. 013873,-0.58536,-1.244618|H,-1.013873,-0.58536,-1.244618|H,0.,-0.95067 2,1.093366|H,0.823305,0.475337,1.093368|H,-0.823305,0.475337,1.093368| B,0.,0.,-0.939728|N,0.,0.000001,0.727983||Version=EM64W-G09RevD.01|HF= -83.2246891|RMSD=3.609e-010|RMSF=1.261e-006|ZeroPoint=0.0700725|Therma l=0.0739169|Dipole=0.,0.0000015,2.1893022|DipoleDeriv=-0.1044948,0.,0. ,0.,-0.4050952,0.088027,0.,-0.0138869,-0.1963917,-0.3299554,0.130165,0 .0762322,0.1301669,-0.1796457,-0.0440144,-0.0120302,0.0069427,-0.19638 93,-0.3299554,-0.130165,-0.0762322,-0.1301669,-0.1796457,-0.0440144,0. 0120302,0.0069427,-0.1963893,0.2038359,0.,0.,0.,0.1719639,0.0372499,0. ,0.0605196,0.1661506,0.1799321,-0.0137997,-0.03226,-0.0138004,0.195866 ,-0.0186264,-0.0524061,-0.0302603,0.1661496,0.1799321,0.0137997,0.0322 6,0.0138004,0.195866,-0.0186264,0.0524061,-0.0302603,0.1661496,0.39934 5,0.,0.,0.,0.3993327,0.0000036,0.,0.0000049,0.7834429,-0.1986396,0.,0. ,0.,-0.1986421,0.000001,0.,-0.0000025,-0.6927223|Polar=24.1017928,0.,2 4.1015353,0.,-0.0000398,22.944005|PG=CS [SG(B1H2N1),X(H4)]|NImag=0||0. 03138499,0.,0.20920691,0.,-0.04809224,0.05021320,0.00204390,0.00091771 ,-0.00053468,0.16474416,0.01633236,-0.00791566,-0.00553880,-0.07699708 ,0.07583928,-0.00506360,0.00230583,0.00436080,-0.04164786,0.02404516,0 .05021402,0.00204390,-0.00091771,0.00053468,-0.01289565,-0.00770769,-0 .00452829,0.16474416,-0.01633236,-0.00791566,-0.00553880,0.00770769,0. 00702392,0.00323174,0.07699708,0.07583928,0.00506360,0.00230583,0.0043 6080,0.00452829,0.00323174,0.00436187,0.04164786,0.02404516,0.05021402 ,0.00081943,0.,0.,-0.00062456,0.00008619,0.00000363,-0.00062456,-0.000 08619,-0.00000363,0.05916433,0.,0.00165479,-0.00002685,-0.00008106,-0. 00000784,-0.00065709,0.00008106,-0.00000784,-0.00065709,0.,0.40300066, 0.,-0.00131689,-0.00668294,0.00042015,-0.00106630,0.00192106,-0.000420 15,-0.00106630,0.00192106,0.,-0.12843256,0.08767640,-0.00015978,0.0003 4949,0.00056760,-0.00016424,0.00018445,0.00057082,0.00144587,0.0003616 9,0.00002318,0.00222275,0.00282587,0.00035874,0.31704507,0.00018223,-0 .00047251,0.00033187,0.00035194,-0.00046810,0.00032522,0.00036167,0.00 102825,0.00001338,-0.03195396,-0.01459422,-0.01582723,0.14888991,0.145 12276,0.00071293,0.00089704,0.00192004,0.00113371,0.00016934,0.0019207 6,0.00114037,0.00065844,-0.00668310,0.01388593,0.00760302,0.00306614,0 .11122826,0.06421983,0.08768334,-0.00015978,-0.00034949,-0.00056760,0. 00144587,-0.00036169,-0.00002318,-0.00016424,-0.00018445,-0.00057082,0 .00222275,-0.00282587,-0.00035874,-0.02300381,0.01739025,0.01352701,0. 31704507,-0.00018223,-0.00047251,0.00033187,-0.00036167,0.00102825,0.0 0001338,-0.00035194,-0.00046810,0.00032522,0.03195396,-0.01459422,-0.0 1582723,-0.01739025,0.01063144,0.00822420,-0.14888991,0.14512276,-0.00 071293,0.00089704,0.00192004,-0.00114037,0.00065844,-0.00668310,-0.001 13371,0.00016934,0.00192076,-0.01388593,0.00760302,0.00306614,-0.01352 701,0.00822420,0.00306573,-0.11122826,0.06421983,0.08768334,-0.0363961 7,0.,0.,-0.15493259,0.06843984,0.02860589,-0.15493259,-0.06843984,-0.0 2860589,0.00072885,0.,0.,0.00165929,0.00053681,-0.02016133,0.00165929, -0.00053681,0.02016133,0.39557838,0.,-0.19445474,0.03303360,0.06843884 ,-0.07591007,-0.01651520,-0.06843884,-0.07591007,-0.01651520,0.,0.0019 6918,0.02328196,0.00053695,0.00103935,-0.01164052,-0.00053695,0.001039 35,-0.01164052,0.,0.39559040,0.,0.04144410,-0.04193561,0.03589034,-0.0 2072041,-0.04193978,-0.03589034,-0.02072041,-0.04193978,0.,0.00269167, -0.00488354,-0.00233123,-0.00134582,-0.00488150,0.00233123,-0.00134582 ,-0.00488150,0.,-0.00000307,0.19714436,0.00042351,0.,0.,0.00038312,0.0 0002362,0.02208260,0.00038312,-0.00002362,-0.02208260,-0.06390899,0.,0 .,-0.29904515,-0.13575885,-0.12146688,-0.29904515,0.13575885,0.1214668 8,-0.05336445,0.,0.,0.71417399,0.,0.00036939,0.02549935,0.00002362,0.0 0041023,-0.01274904,-0.00002362,0.00041023,-0.01274904,0.,-0.37742051, 0.14025456,-0.13575812,-0.14228696,-0.07013135,0.13575812,-0.14228696, -0.07013135,0.,-0.05336339,-0.00000023,0.,0.71416797,0.,0.00155931,-0. 01415634,0.00135042,-0.00077916,-0.01415563,-0.00135042,-0.00077916,-0 .01415563,0.,0.11187587,-0.08608432,-0.09689035,-0.05594145,-0.0860914 1,0.09689035,-0.05594145,-0.08609141,0.,-0.00000105,-0.05668265,0.,0.0 0000708,0.35741738||0.,-0.00000087,0.00000032,-0.00000049,0.00000010,0 .00000048,0.00000049,0.00000010,0.00000048,0.,0.00000023,0.00000213,-0 .00000091,-0.00000031,0.00000163,0.00000091,-0.00000031,0.00000163,0., 0.00000013,-0.00000251,0.,0.00000092,-0.00000417|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 16:35:38 2013.