Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9232. 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 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zl6417\Desktop\Year 2\Inorganic MO labs\NH3BH3\nh3bh3_ freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.01426 0.58558 -1.24183 H 1.01426 0.58558 -1.24183 H 0. -1.17117 -1.24183 H 0. 0.95073 1.09696 H -0.82335 -0.47536 1.09696 H 0.82335 -0.47536 1.09696 B 0. 0. -0.93663 N 0. 0. 0.73111 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 -1.014261 0.585584 -1.241832 2 1 0 1.014261 0.585584 -1.241832 3 1 0 0.000000 -1.171168 -1.241832 4 1 0 0.000000 0.950727 1.096957 5 1 0 -0.823354 -0.475364 1.096957 6 1 0 0.823354 -0.475364 1.096957 7 5 0 0.000000 0.000000 -0.936634 8 7 0 0.000000 0.000000 0.731113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028522 0.000000 3 H 2.028522 2.028522 0.000000 4 H 2.575265 2.575265 3.157906 0.000000 5 H 2.575265 3.157907 2.575265 1.646708 0.000000 6 H 3.157907 2.575265 2.575265 1.646708 1.646708 7 B 1.210281 1.210281 1.210281 2.244855 2.244855 8 N 2.294373 2.294373 2.294373 1.018687 1.018688 6 7 8 6 H 0.000000 7 B 2.244855 0.000000 8 N 1.018688 1.667747 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 -1.014261 0.585584 -1.241832 2 1 0 1.014261 0.585584 -1.241832 3 1 0 0.000000 -1.171168 -1.241832 4 1 0 0.000000 0.950727 1.096957 5 1 0 -0.823354 -0.475364 1.096957 6 1 0 0.823354 -0.475364 1.096957 7 5 0 0.000000 0.000000 -0.936634 8 7 0 0.000000 0.000000 0.731113 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4566140 17.5018970 17.5018970 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 40.4346074587 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=2594141. 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) = -83.2246886392 A.U. after 11 cycles NFock= 11 Conv=0.39D-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=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= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.34D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.73D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.26D-12 7.37D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.35D-15 2.01D-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 23.73 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 -- -14.41350 -6.67471 -0.94742 -0.54782 -0.54782 Alpha occ. eigenvalues -- -0.50383 -0.34684 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02808 0.10574 0.10574 0.18575 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24951 0.45505 0.45505 0.47856 Alpha virt. eigenvalues -- 0.65296 0.65296 0.66863 0.78876 0.80126 Alpha virt. eigenvalues -- 0.80126 0.88729 0.95644 0.95644 0.99928 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54900 1.54900 Alpha virt. eigenvalues -- 1.66068 1.76050 1.76050 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18086 2.18086 2.27006 2.27006 2.29432 Alpha virt. eigenvalues -- 2.44288 2.44288 2.44797 2.69117 2.69117 Alpha virt. eigenvalues -- 2.72477 2.90612 2.90612 3.03972 3.16299 Alpha virt. eigenvalues -- 3.21845 3.21845 3.40156 3.40156 3.63718 Alpha virt. eigenvalues -- 4.11326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766773 -0.020032 -0.020032 -0.001441 -0.001441 0.003401 2 H -0.020032 0.766773 -0.020032 -0.001441 0.003401 -0.001441 3 H -0.020032 -0.020032 0.766773 0.003401 -0.001441 -0.001441 4 H -0.001441 -0.001441 0.003401 0.419039 -0.021366 -0.021366 5 H -0.001441 0.003401 -0.001441 -0.021366 0.419039 -0.021366 6 H 0.003401 -0.001441 -0.001441 -0.021366 -0.021366 0.419039 7 B 0.417309 0.417309 0.417309 -0.017543 -0.017543 -0.017543 8 N -0.027543 -0.027543 -0.027543 0.338453 0.338453 0.338453 7 8 1 H 0.417309 -0.027543 2 H 0.417309 -0.027543 3 H 0.417309 -0.027543 4 H -0.017543 0.338453 5 H -0.017543 0.338453 6 H -0.017543 0.338453 7 B 3.582128 0.182917 8 N 0.182917 6.475818 Mulliken charges: 1 1 H -0.116994 2 H -0.116994 3 H -0.116994 4 H 0.302263 5 H 0.302263 6 H 0.302263 7 B 0.035657 8 N -0.591466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315324 8 N 0.315324 APT charges: 1 1 H -0.235432 2 H -0.235432 3 H -0.235431 4 H 0.180501 5 H 0.180501 6 H 0.180501 7 B 0.527697 8 N -0.362906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178598 8 N 0.178596 Electronic spatial extent (au): = 117.9545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5671 Tot= 5.5671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5770 YY= -15.5770 ZZ= -16.1076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1769 YY= 0.1769 ZZ= -0.3537 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.4024 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3064 YYYY= -34.3064 ZZZZ= -106.7170 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7841 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4355 XXZZ= -23.5245 YYZZ= -23.5245 XXYZ= -0.7841 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043460745875D+01 E-N=-2.729548369841D+02 KE= 8.236555235122D+01 Symmetry A' KE= 7.822357256389D+01 Symmetry A" KE= 4.141979787331D+00 Exact polarizability: 24.116 0.000 24.116 0.000 0.000 22.958 Approx polarizability: 31.253 0.000 31.253 0.000 0.000 26.349 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 --- -0.0139 -0.0049 -0.0030 20.4189 20.4428 48.1383 Low frequencies --- 267.4176 632.7852 640.1442 Diagonal vibrational polarizability: 2.5482906 2.5482809 5.0116246 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 -- 267.4156 632.7852 640.1442 Red. masses -- 1.0078 4.9956 1.0452 Frc consts -- 0.0425 1.1786 0.2524 IR Inten -- 0.0000 13.9591 3.5562 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.11 0.01 0.44 2 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 -0.12 0.05 -0.34 3 1 0.36 0.00 0.00 0.00 0.03 0.29 -0.15 0.02 -0.10 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 -0.21 0.04 -0.13 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 0.06 -0.43 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.18 0.03 0.56 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 -0.01 0.00 4 5 6 E E E Frequencies -- 640.1458 1069.7360 1069.7373 Red. masses -- 1.0452 1.3348 1.3348 Frc consts -- 0.2524 0.8999 0.8999 IR Inten -- 3.5572 40.5453 40.5438 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.14 -0.13 -0.06 -0.02 0.60 -0.07 -0.15 -0.18 2 1 -0.01 -0.13 -0.31 -0.08 0.09 -0.46 0.04 -0.12 -0.43 3 1 -0.03 -0.11 0.45 -0.16 0.01 -0.15 -0.04 -0.04 0.61 4 1 -0.05 -0.17 0.57 0.12 -0.02 0.10 0.03 0.07 -0.43 5 1 -0.03 -0.19 -0.40 0.09 -0.05 0.32 -0.01 0.10 0.31 6 1 -0.06 -0.20 -0.17 0.08 0.00 -0.43 0.04 0.12 0.13 7 5 0.01 0.03 0.00 0.13 -0.03 0.00 0.03 0.13 0.00 8 7 0.01 0.05 0.00 -0.10 0.02 0.00 -0.02 -0.10 0.00 7 8 9 A1 E E Frequencies -- 1196.8507 1204.0162 1204.0170 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9666 0.9061 0.9061 IR Inten -- 108.9521 3.5029 3.5031 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.09 0.55 0.00 0.25 0.27 0.39 0.61 -0.08 2 1 0.15 0.09 0.55 0.17 -0.50 -0.20 -0.35 0.43 -0.19 3 1 0.00 -0.17 0.55 0.73 0.03 -0.07 0.17 -0.13 0.27 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 -0.01 0.01 0.01 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 0.02 0.00 -0.02 -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 A1 E E Frequencies -- 1330.2447 1676.3721 1676.3721 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2294 1.7477 1.7477 IR Inten -- 113.3605 27.5331 27.5327 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 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 0.02 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 -0.21 0.53 0.74 0.02 -0.03 0.08 -0.15 0.28 5 1 0.18 0.11 0.53 0.12 -0.45 -0.23 -0.38 0.48 -0.17 6 1 -0.18 0.11 0.53 0.03 0.33 0.26 0.39 0.56 -0.11 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.01 0.00 -0.01 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2468.9638 2528.6840 2528.6861 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6700 4.2104 4.2104 IR Inten -- 67.2813 231.4329 231.4247 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 -0.28 0.15 0.64 -0.38 0.21 -0.21 0.11 -0.07 2 1 -0.48 -0.28 0.15 0.50 0.30 -0.16 0.46 0.25 -0.14 3 1 0.00 0.56 0.15 -0.01 -0.17 -0.05 0.00 0.76 0.21 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 0.02 0.00 -0.02 -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 A1 E E Frequencies -- 3461.8265 3578.5522 3578.5522 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2518 8.2398 8.2398 IR Inten -- 2.4912 27.8566 27.8570 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.01 0.01 5 1 -0.47 -0.27 0.18 0.33 0.17 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.35 0.18 -0.15 0.56 -0.33 0.24 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 -- 24.56880 103.11689 103.11689 X 0.00000 -0.16668 0.98601 Y 0.00000 0.98601 0.16668 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52536 0.83996 0.83996 Rotational constants (GHZ): 73.45661 17.50190 17.50190 Zero-point vibrational energy 183944.4 (Joules/Mol) 43.96377 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 384.75 910.44 921.02 921.03 1539.11 (Kelvin) 1539.11 1722.00 1732.31 1732.31 1913.92 2411.92 2411.92 3552.28 3638.21 3638.21 4980.79 5148.73 5148.73 Zero-point correction= 0.070061 (Hartree/Particle) Thermal correction to Energy= 0.073898 Thermal correction to Enthalpy= 0.074842 Thermal correction to Gibbs Free Energy= 0.047604 Sum of electronic and zero-point Energies= -83.154628 Sum of electronic and thermal Energies= -83.150791 Sum of electronic and thermal Enthalpies= -83.149847 Sum of electronic and thermal Free Energies= -83.177084 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.372 11.998 57.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.594 6.036 3.080 Vibration 1 0.673 1.733 1.613 Q Log10(Q) Ln(Q) Total Bot 0.126917D-21 -21.896480 -50.418508 Total V=0 0.213376D+11 10.329146 23.783738 Vib (Bot) 0.967230D-32 -32.014470 -73.716042 Vib (Bot) 1 0.723649D+00 -0.140472 -0.323448 Vib (V=0) 0.162613D+01 0.211156 0.486204 Vib (V=0) 1 0.137958D+01 0.139748 0.321782 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192862D+04 3.285247 7.564561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000182361 -0.000105286 0.000074375 2 1 -0.000182361 -0.000105286 0.000074375 3 1 0.000000000 0.000210572 0.000074375 4 1 0.000000000 -0.000138852 -0.000097747 5 1 0.000120249 0.000069426 -0.000097747 6 1 -0.000120249 0.000069426 -0.000097747 7 5 0.000000000 0.000000000 -0.000158100 8 7 0.000000000 0.000000000 0.000228217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228217 RMS 0.000114236 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 --- 0.00273 0.01764 0.01764 0.04251 0.05837 Eigenvalues --- 0.05837 0.08912 0.08912 0.12364 0.14025 Eigenvalues --- 0.14025 0.19819 0.30420 0.50749 0.50749 Eigenvalues --- 0.61182 0.94650 0.94650 Angle between quadratic step and forces= 44.03 degrees. ClnCor: largest displacement from symmetrization is 3.72D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 1. TrRot= 0.000000 0.000000 0.000031 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91668 0.00018 0.00000 0.00074 0.00074 -1.91594 Y1 1.10659 -0.00011 0.00000 -0.00042 -0.00042 1.10617 Z1 -2.34672 0.00007 0.00000 0.00070 0.00073 -2.34599 X2 1.91668 -0.00018 0.00000 -0.00074 -0.00074 1.91594 Y2 1.10659 -0.00011 0.00000 -0.00042 -0.00042 1.10617 Z2 -2.34672 0.00007 0.00000 0.00070 0.00073 -2.34599 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.21319 0.00021 0.00000 0.00085 0.00085 -2.21234 Z3 -2.34672 0.00007 0.00000 0.00070 0.00073 -2.34599 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.79661 -0.00014 0.00000 -0.00010 -0.00010 1.79652 Z4 2.07295 -0.00010 0.00000 -0.00085 -0.00082 2.07213 X5 -1.55591 0.00012 0.00000 0.00008 0.00008 -1.55583 Y5 -0.89831 0.00007 0.00000 0.00005 0.00005 -0.89826 Z5 2.07295 -0.00010 0.00000 -0.00085 -0.00082 2.07213 X6 1.55591 -0.00012 0.00000 -0.00008 -0.00008 1.55583 Y6 -0.89831 0.00007 0.00000 0.00005 0.00005 -0.89826 Z6 2.07295 -0.00010 0.00000 -0.00085 -0.00082 2.07213 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 -1.76998 -0.00016 0.00000 0.00013 0.00016 -1.76982 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 1.38160 0.00023 0.00000 0.00005 0.00008 1.38169 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-4.862363D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-054|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ZL 6417|16-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||NH3BH3 freq||0,1|H,-1.0142610841,0.5855838544,-1.2418 32|H,1.0142610841,0.5855838544,-1.241832|H,0.,-1.1711678754,-1.241832| H,0.,0.950727,1.096957|H,-0.8233537822,-0.4753635833,1.096957|H,0.8233 537822,-0.4753635833,1.096957|B,0.,-0.0000000556,-0.936634|N,0.,-0.000 0000556,0.731113||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246886|R MSD=3.922e-009|RMSF=1.142e-004|ZeroPoint=0.0700607|Thermal=0.0738978|D ipole=0.,0.,2.1902778|DipoleDeriv=-0.3300809,0.1301701,-0.0762626,0.13 01729,-0.1797642,0.0440318,0.0119442,-0.0068934,-0.1964517,-0.3300809, -0.1301701,0.0762626,-0.1301729,-0.1797642,0.0440318,-0.0119442,-0.006 8934,-0.1964517,-0.1046094,0.000001,-0.0000007,0.0000024,-0.4052294,-0 .0880619,-0.0000011,0.0137881,-0.1964531,0.203836,0.,0.,0.,0.1718233,- 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COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 11:39:27 2019.