Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4596. 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-Oct-2014 ****************************************** %chk=H:\3rdyearlab\NH3BH3\YC_NH3BH3_Frequency.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- NH3BH3 C3V Frequency -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95076 -1.0968 H 0.82338 -0.47538 -1.0968 H -0.82338 -0.47538 -1.0968 H 0. -1.17099 1.24175 H 1.0141 0.58549 1.24175 H -1.0141 0.58549 1.24175 N 0. 0. -0.73127 B 0. 0. 0.9368 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 0.950758 -1.096800 2 1 0 0.823380 -0.475379 -1.096800 3 1 0 -0.823380 -0.475379 -1.096800 4 1 0 0.000000 -1.170987 1.241747 5 1 0 1.014105 0.585494 1.241747 6 1 0 -1.014105 0.585494 1.241747 7 7 0 0.000000 0.000000 -0.731265 8 5 0 0.000000 0.000000 0.936803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646761 0.000000 3 H 1.646761 1.646761 0.000000 4 H 3.157626 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157626 2.028209 0.000000 6 H 2.575000 3.157626 2.575000 2.028209 2.028209 7 N 1.018605 1.018605 1.018605 2.294338 2.294338 8 B 2.244879 2.244879 2.244879 1.210042 1.210042 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210042 1.668068 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950758 1.096800 2 1 0 -0.823380 -0.475379 1.096800 3 1 0 0.823380 -0.475379 1.096800 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014105 0.585494 -1.241747 6 1 0 1.014105 0.585494 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683818 17.4992500 17.4992500 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349424466 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591549. 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) = -83.2246901208 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 15 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. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418971 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766731 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766731 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766731 7 N 0.338483 0.338483 0.338483 -0.027545 -0.027545 -0.027545 8 B -0.017535 -0.017535 -0.017535 0.417340 0.417340 0.417340 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017535 3 H 0.338483 -0.017535 4 H -0.027545 0.417340 5 H -0.027545 0.417340 6 H -0.027545 0.417340 7 N 6.475938 0.182850 8 B 0.182850 3.582046 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116970 5 H -0.116970 6 H -0.116970 7 N -0.591601 8 B 0.035690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315220 8 B -0.315220 APT charges: 1 1 H 0.180577 2 H 0.180581 3 H 0.180581 4 H -0.235403 5 H -0.235401 6 H -0.235401 7 N -0.363318 8 B 0.527771 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178421 8 B -0.178434 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3937 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043494244661D+01 E-N=-2.729564519558D+02 KE= 8.236638107991D+01 Symmetry A' KE= 7.822409782277D+01 Symmetry A" KE= 4.142283257137D+00 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0617 -0.0457 -0.0065 21.6783 21.6842 40.5403 Low frequencies --- 266.0169 632.3610 640.1360 Diagonal vibrational polarizability: 2.5455959 2.5456136 5.0198683 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 A2 A1 E Frequencies -- 266.0013 632.3610 640.1358 Red. masses -- 1.0078 4.9952 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9882 3.5392 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 2 1 0.22 -0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 3 1 0.22 0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 4 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 5 1 0.18 0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 6 1 0.18 -0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 4 5 6 E E E Frequencies -- 640.1364 1069.4808 1069.4822 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5368 40.5370 40.5393 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 2 1 -0.18 0.02 -0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 3 1 -0.18 -0.02 0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 4 1 -0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 5 1 -0.12 -0.02 0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 7 7 0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 7 8 9 A1 E E Frequencies -- 1196.7330 1203.6027 1203.6029 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9958 3.4956 3.4963 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1330.1449 1676.6340 1676.6345 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6182 27.5370 27.5372 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2470.3840 2530.4039 2530.4043 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2162 4.2162 IR Inten -- 67.2646 231.3404 231.3157 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3462.5241 3579.3934 3579.3937 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2438 8.2438 IR Inten -- 2.5084 27.9208 27.9209 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 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 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 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 -- 24.56487 103.13249 103.13249 X 0.00000 -0.20667 0.97841 Y 0.00000 0.97841 0.20667 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46838 17.49925 17.49925 Zero-point vibrational energy 183970.4 (Joules/Mol) 43.96999 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.72 909.83 921.01 921.01 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.78 2412.30 2412.30 3554.33 3640.68 3640.68 4981.79 5149.94 5149.94 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.091 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125945D-21 -21.899820 -50.426199 Total V=0 0.213976D+11 10.330365 23.786545 Vib (Bot) 0.959752D-32 -32.017841 -73.723804 Vib (Bot) 1 0.728016D+00 -0.137859 -0.317433 Vib (V=0) 0.163059D+01 0.212344 0.488941 Vib (V=0) 1 0.138318D+01 0.140879 0.324385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192876D+04 3.285278 7.564632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000102179 0.000059191 2 1 -0.000088490 0.000051089 0.000059191 3 1 0.000088490 0.000051089 0.000059191 4 1 0.000000000 0.000113969 -0.000044783 5 1 -0.000098700 -0.000056984 -0.000044783 6 1 0.000098700 -0.000056984 -0.000044783 7 7 0.000000000 0.000000000 -0.000085903 8 5 0.000000000 0.000000000 0.000042678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113969 RMS 0.000063251 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 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30435 0.50811 0.50811 Eigenvalues --- 0.61184 0.94698 0.94698 Angle between quadratic step and forces= 48.49 degrees. ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 5. TrRot= 0.000000 0.000000 -0.000007 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 1.79667 -0.00010 0.00000 -0.00014 -0.00014 1.79654 Z1 -2.07265 0.00006 0.00000 0.00063 0.00062 -2.07203 X2 1.55596 -0.00009 0.00000 -0.00012 -0.00012 1.55585 Y2 -0.89834 0.00005 0.00000 0.00007 0.00007 -0.89827 Z2 -2.07265 0.00006 0.00000 0.00063 0.00062 -2.07203 X3 -1.55596 0.00009 0.00000 0.00012 0.00012 -1.55585 Y3 -0.89834 0.00005 0.00000 0.00007 0.00007 -0.89827 Z3 -2.07265 0.00006 0.00000 0.00063 0.00062 -2.07203 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21285 0.00011 0.00000 0.00047 0.00047 -2.21238 Z4 2.34656 -0.00004 0.00000 -0.00057 -0.00058 2.34598 X5 1.91638 -0.00010 0.00000 -0.00041 -0.00041 1.91597 Y5 1.10642 -0.00006 0.00000 -0.00023 -0.00023 1.10619 Z5 2.34656 -0.00004 0.00000 -0.00057 -0.00058 2.34598 X6 -1.91638 0.00010 0.00000 0.00041 0.00041 -1.91597 Y6 1.10642 -0.00006 0.00000 -0.00023 -0.00023 1.10619 Z6 2.34656 -0.00004 0.00000 -0.00057 -0.00058 2.34598 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 -1.38189 -0.00009 0.00000 0.00021 0.00021 -1.38168 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 1.77030 0.00004 0.00000 -0.00033 -0.00034 1.76996 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.787080D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RB3LYP|6-31G(d,p)|B1H6N1|YRC12|1 7-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 C3V Fr equency||0,1|H,0.000000003,0.95075774,-1.09679996|H,0.8233803547,-0.47 53788734,-1.09679996|H,-0.8233803577,-0.4753788682,-1.09679996|H,-0.00 00000037,-1.17098729,1.24174683|H,1.014104742,0.585493641,1.24174683|H ,-1.0141047383,0.5854936474,1.24174683|N,0.,-0.0000000006,-0.73126505| B,0.,-0.0000000006,0.93680295||Version=EM64W-G09RevD.01|State=1-A1|HF= -83.2246901|RMSD=5.646e-009|RMSF=6.325e-005|ZeroPoint=0.0700706|Therma l=0.07391|Dipole=0.,0.,-2.1894996|DipoleDeriv=0.2038038,0.,0.,0.,0.171 9045,0.0372333,0.,0.0605662,0.1660217,0.1798794,0.0138115,0.032243,0.0 138112,0.1958299,-0.0186142,0.0524421,-0.0302779,0.1660347,0.1798794,- 0.0138115,-0.032243,-0.0138112,0.1958299,-0.0186142,-0.0524421,-0.0302 779,0.1660347,-0.1045757,0.,0.,0.,-0.4051385,0.0880629,0.,-0.0138292,- 0.1964934,-0.3300127,-0.1301379,-0.076241,-0.1301505,-0.179714,-0.0440 186,0.0119892,0.0069214,-0.1964762,-0.3300127,0.1301379,0.076241,0.130 1505,-0.179714,-0.0440186,-0.0119892,0.0069214,-0.1964762,-0.198609,0. ,0.,0.,-0.198646,-0.0000123,0.,0.0000203,-0.6926988,0.3996772,0.,0.,0. ,0.3996414,-0.000049,0.,-0.0000684,0.7839932|Polar=24.1104778,0.,24.10 97696,0.,-0.0004386,22.9538702|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0. 05922789,0.,0.40261281,0.,-0.12829748,0.08775563,0.00221268,-0.0028193 6,-0.00036046,0.31676658,0.03194792,-0.01460470,-0.01583248,-0.1486900 3,0.14507412,-0.01389156,0.00760407,0.00306001,-0.11110887,0.06414874, 0.08775563,0.00221268,0.00281936,0.00036046,-0.02301339,-0.01738364,-0 .01353110,0.31676658,-0.03194792,-0.01460470,-0.01583248,0.01738364,0. 01062137,0.00822841,0.14869003,0.14507412,0.01389156,0.00760407,0.0030 6001,0.01353110,0.00822840,0.00306001,0.11110887,0.06414874,0.08775563 ,0.00081801,0.,0.,-0.00015663,-0.00017848,-0.00070881,-0.00015663,0.00 017848,0.00070881,0.03140449,0.,0.00165453,-0.00131832,-0.00034590,-0. 00047215,0.00089835,0.00034590,-0.00047215,0.00089835,0.,0.20892972,0. ,-0.00002855,-0.00667788,-0.00057087,0.00033211,0.00191972,0.00057087, 0.00033211,0.00191972,0.,-0.04801568,0.05021871,-0.00062034,0.00007818 ,-0.00042359,-0.00016620,-0.00035143,-0.00113240,0.00144540,0.00036222 ,0.00114170,0.00204492,-0.00091787,0.00052877,0.16454841,-0.00008924,- 0.00000844,-0.00106302,-0.00018401,-0.00046258,0.00016467,0.00036222,0 .00102714,0.00065916,-0.01632614,-0.00791091,-0.00552819,0.07687068,0. 07578579,-0.00000218,-0.00066045,0.00191972,-0.00057305,0.00032833,0.0 0191972,0.00002472,0.00001427,-0.00667788,0.00505194,0.00230617,0.0043 6696,0.04158280,0.02400784,0.05021871,-0.00062034,-0.00007818,0.000423 59,0.00144540,-0.00036222,-0.00114170,-0.00016620,0.00035143,0.0011324 0,0.00204492,0.00091787,-0.00052877,-0.01288883,0.00770414,0.00452317, 0.16454841,0.00008924,-0.00000844,-0.00106302,-0.00036222,0.00102714,0 .00065916,0.00018401,-0.00046258,0.00016467,0.01632614,-0.00791091,-0. 00552819,-0.00770414,0.00702284,0.00322203,-0.07687068,0.07578580,0.00 000218,-0.00066045,0.00191972,-0.00002472,0.00001427,-0.00667788,0.000 57305,0.00032833,0.00191972,-0.00505194,0.00230617,0.00436696,-0.00452 317,0.00322203,0.00436696,-0.04158280,0.02400784,0.05021871,-0.0639553 4,0.,0.,-0.29874959,0.13555860,0.12138067,-0.29874959,-0.13555860,-0.1 2138067,0.00042222,0.,0.,0.00038586,-0.00002132,-0.02205341,0.00038586 ,0.00002132,0.02205341,0.71363147,0.,-0.37701367,0.14015879,0.13555829 ,-0.14222020,-0.07007910,-0.13555829,-0.14222020,-0.07007910,0.,0.0003 7317,0.02546478,-0.00002170,0.00040997,-0.01273276,0.00002170,0.000409 97,-0.01273276,0.,0.71363052,0.,0.11174193,-0.08618673,0.09677111,-0.0 5587073,-0.08618666,-0.09677111,-0.05587073,-0.08618666,0.,0.00156296, -0.01413303,-0.00135248,-0.00078057,-0.01413351,0.00135248,-0.00078057 ,-0.01413351,0.,-0.00000242,0.35757084,0.00072516,0.,0.,0.00166072,-0. 00054017,0.02013346,0.00166072,0.00054017,-0.02013346,-0.03642150,0.,0 .,-0.15474851,-0.06831640,-0.02855362,-0.15474851,0.06831640,0.0285536 2,-0.05337077,0.,0.,0.39524174,0.,0.00197222,0.02324827,-0.00054013,0. 00103699,-0.01162415,0.00054013,0.00103699,-0.01162415,0.,-0.19419113, 0.03297144,-0.06831646,-0.07586393,-0.01648530,0.06831646,-0.07586393, -0.01648530,0.,-0.05336902,-0.00000215,0.,0.39524174,0.,0.00269725,-0. 00485073,0.00233583,-0.00134866,-0.00485039,-0.00233583,-0.00134866,-0 .00485039,0.,0.04136091,-0.04198092,-0.03582138,-0.02068124,-0.0419801 2,0.03582138,-0.02068124,-0.04198012,0.,0.00000275,-0.05660987,0.,0.00 000052,0.19710026||0.,0.00010218,-0.00005919,0.00008849,-0.00005109,-0 .00005919,-0.00008849,-0.00005109,-0.00005919,0.,-0.00011397,0.0000447 8,0.00009870,0.00005698,0.00004478,-0.00009870,0.00005698,0.00004478,0 .,0.,0.00008590,0.,0.,-0.00004268|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 15:25:01 2014.