Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4688. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 04-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12_NH3 BH3_frequency7_6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=-5,75=-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=1/1,2,10; 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; ----------------------------- kyh12_NH3BH3_frequency7_6-31G ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17072 -1.24148 H 1.01387 -0.58536 -1.24148 H -1.01387 -0.58536 -1.24148 H 0. -0.95067 1.0965 H 0.82331 0.47534 1.0965 H -0.82331 0.47534 1.0965 N 0. 0. 0.73112 B 0. 0. -0.93659 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 1.170719 -1.241476 2 1 0 1.013872 -0.585359 -1.241476 3 1 0 -1.013872 -0.585359 -1.241476 4 1 0 0.000000 -0.950674 1.096503 5 1 0 0.823308 0.475337 1.096503 6 1 0 -0.823308 0.475337 1.096503 7 7 0 0.000000 0.000000 0.731123 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027745 0.000000 4 H 3.156969 2.574400 2.574400 0.000000 5 H 2.574400 2.574400 3.156969 1.646616 0.000000 6 H 2.574400 3.156969 2.574400 1.646616 1.646616 7 N 2.293846 2.293846 2.293846 1.018471 1.018471 8 B 1.209768 1.209768 1.209768 2.244381 2.244381 6 7 8 6 H 0.000000 7 N 1.018471 0.000000 8 B 2.244381 1.667712 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 -1.170719 -1.241476 2 1 0 -1.013872 0.585359 -1.241476 3 1 0 1.013872 0.585359 -1.241476 4 1 0 0.000000 0.950674 1.096503 5 1 0 -0.823308 -0.475337 1.096503 6 1 0 0.823308 -0.475337 1.096503 7 7 0 0.000000 0.000000 0.731123 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938238 17.5068312 17.5068312 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 40.4427121294 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=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 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=2594021. 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) = -83.2246890877 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 symmetry-blocked form, NReq=2563751. 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= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.39D-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= 2.45D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 -- -14.41340 -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 2.27050 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72452 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21912 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 0.418943 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418943 7 N -0.027571 -0.027571 -0.027571 0.338531 0.338531 0.338531 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027571 0.417381 3 H -0.027571 0.417381 4 H 0.338531 -0.017553 5 H 0.338531 -0.017553 6 H 0.338531 -0.017553 7 N 6.475574 0.182973 8 B 0.182973 3.582081 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 N -0.591429 8 B 0.035463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315388 8 B -0.315388 APT charges: 1 1 H -0.235327 2 H -0.235329 3 H -0.235329 4 H 0.180651 5 H 0.180651 6 H 0.180651 7 N -0.363338 8 B 0.527374 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178614 8 B -0.178611 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1084 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3853 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6761 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044271212937D+01 E-N=-2.729731615413D+02 KE= 8.236808724847D+01 Symmetry A' KE= 7.822526409106D+01 Symmetry A" KE= 4.142823157407D+00 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1548 -0.2872 -0.0416 -0.0009 1.2956 1.3615 Low frequencies --- 263.3011 632.9615 638.4653 Diagonal vibrational polarizability: 2.5456609 2.5456644 5.0237874 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 -- 263.3011 632.9615 638.4653 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0118 3.5481 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 0.15 0.00 0.00 2 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 0.12 0.02 -0.40 3 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.12 -0.02 0.40 4 1 0.45 0.00 0.00 0.00 0.00 0.36 0.21 0.00 0.00 5 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.18 -0.02 0.51 6 1 -0.22 -0.39 0.00 0.00 0.00 0.36 0.18 0.02 -0.51 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 0.00 0.00 4 5 6 E E E Frequencies -- 638.4656 1069.1670 1069.1672 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5488 40.5073 40.5065 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 2 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 3 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 4 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 5 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 6 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 7 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 8 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 7 8 9 A1 E E Frequencies -- 1196.1851 1203.5369 1203.5370 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9615 3.4688 3.4690 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 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 -- 1328.8230 1676.0317 1676.0317 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6253 27.5646 27.5642 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 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 -- 2471.9611 2532.0706 2532.0710 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2218 4.2218 IR Inten -- 67.2009 231.2453 231.2394 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 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 -- 3464.1008 3581.1392 3581.1392 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5110 27.9534 27.9539 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 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 -- 24.55637 103.08783 103.08783 X 0.00000 0.87416 -0.48564 Y 0.00000 0.48564 0.87416 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52714 0.84019 0.84019 Rotational constants (GHZ): 73.49382 17.50683 17.50683 Zero-point vibrational energy 183974.6 (Joules/Mol) 43.97099 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.83 910.69 918.61 918.61 1538.29 (Kelvin) 1538.29 1721.04 1731.62 1731.62 1911.88 2411.43 2411.43 3556.60 3643.08 3643.08 4984.06 5152.45 5152.45 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= 0.047608 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= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 57.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126375D-21 -21.898340 -50.422791 Total V=0 0.215070D+11 10.332581 23.791646 Vib (Bot) 0.963612D-32 -32.016098 -73.719790 Vib (Bot) 1 0.736475D+00 -0.132842 -0.305880 Vib (V=0) 0.163992D+01 0.214823 0.494648 Vib (V=0) 1 0.139017D+01 0.143067 0.329423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192759D+04 3.285015 7.564026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000983 -0.000000711 2 1 0.000000851 -0.000000491 -0.000000711 3 1 -0.000000851 -0.000000491 -0.000000711 4 1 0.000000000 0.000000239 -0.000001504 5 1 -0.000000207 -0.000000120 -0.000001504 6 1 0.000000207 -0.000000120 -0.000001504 7 7 0.000000000 0.000000000 0.000003405 8 5 0.000000000 0.000000000 0.000003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001181 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 0.50868 Eigenvalues --- 0.61218 0.94785 0.94785 Angle between quadratic step and forces= 45.47 degrees. ClnCor: largest displacement from symmetrization is 3.12D-11 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. 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 -2.34605 0.00000 0.00000 0.00000 0.00000 -2.34605 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 -2.34605 0.00000 0.00000 0.00000 0.00000 -2.34605 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 -2.34605 0.00000 0.00000 0.00000 0.00000 -2.34605 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 2.07209 0.00000 0.00000 -0.00002 -0.00001 2.07208 X5 1.55583 0.00000 0.00000 0.00000 0.00000 1.55583 Y5 0.89826 0.00000 0.00000 0.00000 0.00000 0.89826 Z5 2.07209 0.00000 0.00000 -0.00002 -0.00001 2.07208 X6 -1.55583 0.00000 0.00000 0.00000 0.00000 -1.55583 Y6 0.89826 0.00000 0.00000 0.00000 0.00000 0.89826 Z6 2.07209 0.00000 0.00000 -0.00002 -0.00001 2.07208 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 1.38162 0.00000 0.00000 0.00000 0.00001 1.38163 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 -1.76990 0.00000 0.00000 0.00002 0.00002 -1.76988 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-7.360397D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d,p)|B1H6N1|KYH12|04- Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9||kyh12_NH3BH3_frequency7_6-31G||0,1|H,-0.00000000 37,1.17071897,-1.24147616|H,1.0138723706,-0.5853594818,-1.24147616|H,- 1.0138723669,-0.5853594882,-1.24147616|H,0.000000003,-0.95067397,1.096 50273|H,0.8233078072,0.4753369876,1.09650273|H,-0.8233078102,0.4753369 824,1.09650273|N,0.,0.,0.73112278|B,0.,0.,-0.93658922||Version=EM64W-G 09RevD.01|State=1-A1|HF=-83.2246891|RMSD=3.378e-010|RMSF=1.181e-006|Ze roPoint=0.0700722|Thermal=0.0739167|Dipole=0.,0.,2.1892949|DipoleDeriv =-0.1044929,0.,0.,0.,-0.4050963,0.0880272,0.,-0.0138857,-0.1963919,-0. 3299505,0.1301644,0.0762329,0.1301658,-0.1796449,-0.0440138,-0.0120282 ,0.0069432,-0.1963905,-0.3299505,-0.1301644,-0.0762329,-0.1301658,-0.1 796449,-0.0440138,0.0120282,0.0069432,-0.1963905,0.203834,0.,0.,0.,0.1 719656,0.0372488,0.,0.0605187,0.1661522,0.1799328,-0.0137996,-0.032259 2,-0.0137994,0.1958666,-0.018625,-0.0524079,-0.0302594,0.1661523,0.179 9328,0.0137996,0.0322592,0.0137994,0.1958666,-0.018625,0.0524079,-0.03 02594,0.1661523,-0.1986399,0.,0.,0.,-0.198643,0.0000019,0.,-0.0000022, -0.6927305,0.3993441,0.,0.,0.,0.3993335,0.0000014,0.,0.0000009,0.78344 36|Polar=24.1017921,0.,24.1015367,0.,-0.0000728,22.9439517|PG=C03V [C3 (B1N1),3SGV(H2)]|NImag=0||0.03138367,0.,0.20920122,0.,-0.04809035,0.05 021232,0.00204405,0.00091751,-0.00053456,0.16474684,0.01633268,-0.0079 1535,-0.00553792,-0.07699726,0.07583806,-0.00506326,0.00230602,0.00436 141,-0.04164747,0.02404518,0.05021232,0.00204405,-0.00091751,0.0005345 6,-0.01289505,-0.00770759,-0.00452870,0.16474684,-0.01633268,-0.007915 35,-0.00553792,0.00770759,0.00702375,0.00323190,0.07699726,0.07583806, 0.00506326,0.00230602,0.00436141,0.00452870,0.00323190,0.00436141,0.04 164747,0.02404518,0.05021232,0.00081944,0.,0.,-0.00062444,0.00008624,0 .00000358,-0.00062444,-0.00008624,-0.00000358,0.05916152,0.,0.00165473 ,-0.00002680,-0.00008109,-0.00000781,-0.00065720,0.00008109,-0.0000078 1,-0.00065720,0.,0.40300606,0.,-0.00131682,-0.00668308,0.00042035,-0.0 0106631,0.00192071,-0.00042035,-0.00106631,0.00192071,0.,-0.12843434,0 .08768046,-0.00015974,0.00034938,0.00056736,-0.00016420,0.00018463,0.0 0057094,0.00144591,0.00036169,0.00002321,0.00222288,0.00282574,0.00035 886,0.31704492,0.00018206,-0.00047252,0.00033170,0.00035196,-0.0004680 5,0.00032550,0.00036169,0.00102826,0.00001340,-0.03195409,-0.01459438, -0.01582695,0.14888905,0.14512265,0.00071328,0.00089718,0.00192071,0.0 0113362,0.00016912,0.00192071,0.00114040,0.00065841,-0.00668308,0.0138 8597,0.00760270,0.00306587,0.11122740,0.06421717,0.08768046,-0.0001597 4,-0.00034938,-0.00056736,0.00144591,-0.00036169,-0.00002321,-0.000164 20,-0.00018463,-0.00057094,0.00222288,-0.00282574,-0.00035886,-0.02300 300,0.01738992,0.01352711,0.31704492,-0.00018206,-0.00047252,0.0003317 0,-0.00036169,0.00102826,0.00001340,-0.00035196,-0.00046805,0.00032550 ,0.03195409,-0.01459438,-0.01582695,-0.01738992,0.01063151,0.00822425, -0.14888905,0.14512265,-0.00071328,0.00089718,0.00192071,-0.00114040,0 .00065841,-0.00668308,-0.00113362,0.00016912,0.00192071,-0.01388597,0. 00760270,0.00306587,-0.01352711,0.00822425,0.00306587,-0.11122740,0.06 421717,0.08768046,0.00042377,0.,0.,0.00038303,0.00002356,0.02208275,0. 00038303,-0.00002356,-0.02208275,-0.06390708,0.,0.,-0.29904598,-0.1357 5753,-0.12146581,-0.29904598,0.13575753,0.12146581,0.71417304,0.,0.000 36940,0.02549889,0.00002355,0.00041019,-0.01274944,-0.00002355,0.00041 019,-0.01274944,0.,-0.37742564,0.14025663,-0.13575748,-0.14228669,-0.0 7012833,0.13575748,-0.14228669,-0.07012833,0.,0.71417303,0.,0.00155927 ,-0.01415607,0.00135029,-0.00077963,-0.01415599,-0.00135029,-0.0007796 3,-0.01415599,0.,0.11187815,-0.08608811,-0.09688941,-0.05593910,-0.086 08812,0.09688941,-0.05593910,-0.08608812,0.,0.00000010,0.35741409,-0.0 3639549,0.,0.,-0.15493588,0.06843939,0.02860549,-0.15493588,-0.0684394 0,-0.02860549,0.00072926,0.,0.,0.00165924,0.00053693,-0.02016196,0.001 65924,-0.00053693,0.02016196,-0.05336392,0.,0.,0.39558296,0.,-0.194449 67,0.03303071,0.06843945,-0.07590907,-0.01651540,-0.06843945,-0.075909 07,-0.01651540,0.,0.00196923,0.02328099,0.00053694,0.00103925,-0.01164 051,-0.00053694,0.00103925,-0.01164051,0.,-0.05336387,-0.00000004,0.,0 .39558402,0.,0.04144142,-0.04193744,0.03588959,-0.02072077,-0.04193754 ,-0.03588959,-0.02072077,-0.04193754,0.,0.00269188,-0.00488239,-0.0023 3118,-0.00134592,-0.00488232,0.00233118,-0.00134592,-0.00488232,0.,-0. 00000007,-0.05668183,0.,0.00000025,0.19714144||0.,-0.00000098,0.000000 71,-0.00000085,0.00000049,0.00000071,0.00000085,0.00000049,0.00000071, 0.,-0.00000024,0.00000150,0.00000021,0.00000012,0.00000150,-0.00000021 ,0.00000012,0.00000150,0.,0.,-0.00000341,0.,0.,-0.00000324|||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 04 20:54:28 2015.