Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2860. 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 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\NH3BH3\mz5717_nh3bh3_f req_6.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; ------- trial 6 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 -0.9333 -0.18135 H -1.09679 0.3096 0.89894 H -1.0968 0.62371 -0.71759 H 1.24175 1.14949 0.22335 H 1.24175 -0.76817 0.88381 H 1.24175 -0.38131 -1.10716 N -0.73127 0. 0. B 0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096801 -0.933302 -0.181354 2 1 0 -1.096793 0.309596 0.898941 3 1 0 -1.096795 0.623710 -0.717586 4 1 0 1.241745 1.149489 0.223354 5 1 0 1.241752 -0.768172 0.883807 6 1 0 1.241754 -0.381311 -1.107160 7 7 0 -0.731267 -0.000001 0.000000 8 5 0 0.936801 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646764 1.646763 0.000000 4 H 3.157626 2.574995 2.574991 0.000000 5 H 2.575008 2.574996 3.157625 2.028207 0.000000 6 H 2.575005 3.157625 2.575004 2.028205 2.028204 7 N 1.018605 1.018604 1.018605 2.294339 2.294342 8 B 2.244878 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294344 0.000000 8 B 1.210040 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.132927 -0.880055 -1.146625 2 1 0 -0.877142 0.418749 -1.078040 3 1 0 0.754247 0.642579 -1.060711 4 1 0 -0.163376 1.089919 1.303276 5 1 0 -0.928626 -0.785401 1.197477 6 1 0 1.080644 -0.509737 1.218824 7 7 0 0.002230 0.040285 -0.730153 8 5 0 -0.002856 -0.051610 0.935374 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684664 17.4992534 17.4992480 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4349526853 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246888891 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 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 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.21D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.33D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 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 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180591 2 H 0.180593 3 H 0.180591 4 H -0.235391 5 H -0.235391 6 H -0.235384 7 N -0.363334 8 B 0.527725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178441 8 B -0.178441 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0170 Y= 0.3066 Z= -5.5566 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5767 ZZ= -16.1066 XY= -0.0001 XZ= 0.0016 YZ= 0.0293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1761 ZZ= -0.3538 XY= -0.0001 XZ= 0.0016 YZ= 0.0293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5606 YYY= -0.1143 ZZZ= -18.3838 XYY= 0.6570 XXY= 1.9044 XXZ= -8.0178 XZZ= 0.0091 YZZ= 0.1167 YYZ= -8.1567 XYZ= 0.0403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3007 YYYY= -34.6743 ZZZZ= -106.5024 XXXY= -0.0168 XXXZ= 0.4231 YYYX= 0.0432 YYYZ= 2.7039 ZZZX= 0.1065 ZZZY= 1.9949 XXYY= -11.3879 XXZZ= -23.5639 YYZZ= -23.4461 XXYZ= -0.0498 YYXZ= -0.2723 ZZXY= -0.0407 N-N= 4.043495268528D+01 E-N=-2.729564744045D+02 KE= 8.236638371818D+01 Exact polarizability: 24.110 0.000 24.107 0.003 0.064 22.957 Approx polarizability: 31.244 -0.001 31.229 0.015 0.270 26.357 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 --- 0.0005 0.0009 0.0011 16.8742 17.0939 37.4795 Low frequencies --- 265.8773 632.2052 639.3279 Diagonal vibrational polarizability: 2.5468938 2.5543320 5.0183704 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 -- 265.8773 632.2052 639.3279 Red. masses -- 1.0078 5.0012 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0344 3.5499 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.06 0.00 0.00 -0.02 0.36 0.11 -0.17 0.52 2 1 0.17 0.41 0.02 0.00 -0.02 0.36 0.09 -0.14 -0.49 3 1 0.27 -0.35 -0.02 0.00 -0.02 0.36 0.12 -0.17 -0.05 4 1 -0.36 -0.05 0.00 0.01 -0.02 -0.29 0.08 -0.11 0.41 5 1 0.22 -0.29 -0.02 0.03 0.04 -0.29 0.09 -0.12 -0.04 6 1 0.14 0.34 0.02 -0.03 0.03 -0.29 0.05 -0.09 -0.39 7 7 0.00 0.00 0.00 0.00 -0.02 0.36 -0.03 0.04 0.00 8 5 0.00 0.00 0.00 0.00 0.03 -0.48 -0.02 0.02 0.00 4 5 6 A A A Frequencies -- 639.3581 1069.3340 1069.3528 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5488 40.5083 40.5080 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.12 -0.25 0.09 -0.05 0.32 -0.09 -0.08 0.31 2 1 0.16 0.14 -0.32 0.05 -0.03 -0.43 -0.06 -0.11 0.12 3 1 0.14 0.06 0.59 0.09 -0.09 0.10 -0.03 -0.04 -0.44 4 1 0.13 0.08 -0.20 -0.12 0.04 -0.45 0.12 0.07 -0.43 5 1 0.09 0.03 0.46 -0.11 0.13 -0.14 0.00 0.02 0.61 6 1 0.10 0.11 -0.25 -0.02 0.02 0.61 0.07 0.15 -0.17 7 7 -0.04 -0.03 0.00 -0.08 0.07 0.00 0.07 0.08 0.00 8 5 -0.02 -0.02 0.00 0.11 -0.08 0.00 -0.08 -0.11 -0.01 7 8 9 A A A Frequencies -- 1196.4731 1203.7885 1203.7893 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0438 3.4943 3.4998 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.02 0.00 3 1 0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.02 4 1 0.02 -0.20 0.54 0.69 0.15 -0.10 0.29 -0.10 0.26 5 1 0.14 0.08 0.55 0.30 -0.51 -0.20 -0.37 0.31 -0.21 6 1 -0.16 0.04 0.55 -0.08 0.13 0.29 0.30 0.68 0.00 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.01 -0.11 -0.07 0.02 0.00 -0.02 -0.07 0.00 10 11 12 A A A Frequencies -- 1329.3238 1676.2128 1676.2374 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5371 27.5526 27.5528 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.24 0.52 0.55 0.18 -0.17 0.49 -0.06 0.22 2 1 -0.20 0.05 0.54 -0.19 -0.08 0.28 0.25 0.69 0.09 3 1 0.17 0.10 0.54 0.39 -0.58 -0.13 -0.27 0.13 -0.26 4 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 7 7 0.00 0.01 -0.11 -0.05 0.03 0.00 -0.03 -0.05 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 A A A Frequencies -- 2470.3601 2530.2851 2530.3092 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2137 231.3385 231.3237 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.08 0.54 0.18 -0.11 0.73 0.25 0.02 -0.22 -0.07 5 1 -0.44 -0.35 0.13 0.45 0.35 -0.14 0.42 0.35 -0.13 6 1 0.52 -0.22 0.14 -0.18 0.06 -0.05 0.70 -0.30 0.19 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 -0.02 -0.10 -0.01 -0.10 0.02 0.00 16 17 18 A A A Frequencies -- 3462.6368 3579.5853 3579.5911 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2447 IR Inten -- 2.5091 27.9237 27.9235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.53 0.21 -0.07 0.37 0.16 -0.08 0.64 0.28 2 1 0.51 -0.22 0.17 0.34 -0.16 0.13 -0.62 0.26 -0.24 3 1 -0.43 -0.35 0.16 0.60 0.48 -0.26 0.00 -0.02 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.06 -0.05 0.00 0.05 -0.06 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 -- 24.56484 103.13247 103.13250 X -0.00305 0.00000 1.00000 Y -0.05509 0.99848 -0.00017 Z 0.99848 0.05509 0.00304 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46847 17.49925 17.49925 Zero-point vibrational energy 183950.1 (Joules/Mol) 43.96512 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.54 909.60 919.85 919.89 1538.53 (Kelvin) 1538.56 1721.46 1731.98 1731.98 1912.60 2411.69 2411.73 3554.29 3640.51 3640.55 4981.96 5150.22 5150.23 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381198D-21 -21.418850 -49.318724 Total V=0 0.642343D+11 10.807767 24.885804 Vib (Bot) 0.968296D-32 -32.013992 -73.714941 Vib (Bot) 1 0.728400D+00 -0.137630 -0.316904 Vib (V=0) 0.163164D+01 0.212625 0.489587 Vib (V=0) 1 0.138350D+01 0.140978 0.324614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051663 0.000096938 0.000019033 2 1 0.000051530 -0.000032062 -0.000093016 3 1 0.000051791 -0.000064911 0.000074432 4 1 -0.000039891 -0.000114539 -0.000022110 5 1 -0.000040159 0.000075546 -0.000086721 6 1 -0.000040275 0.000037338 0.000109064 7 7 -0.000055581 -0.000000013 -0.000000486 8 5 0.000020922 0.000001702 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114539 RMS 0.000059750 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 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14024 0.19805 0.30422 0.50806 0.50807 Eigenvalues --- 0.61173 0.94706 0.94707 Angle between quadratic step and forces= 45.30 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07265 0.00005 0.00000 0.00059 0.00058 -2.07207 Y1 -1.76369 0.00010 0.00000 0.00015 0.00015 -1.76353 Z1 -0.34271 0.00002 0.00000 0.00004 0.00004 -0.34267 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y2 0.58505 -0.00003 0.00000 -0.00004 -0.00004 0.58501 Z2 1.69875 -0.00009 0.00000 -0.00015 -0.00015 1.69860 X3 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y3 1.17864 -0.00006 0.00000 -0.00012 -0.00011 1.17853 Z3 -1.35604 0.00007 0.00000 0.00011 0.00011 -1.35593 X4 2.34656 -0.00004 0.00000 -0.00050 -0.00050 2.34605 Y4 2.17222 -0.00011 0.00000 -0.00050 -0.00050 2.17172 Z4 0.42208 -0.00002 0.00000 -0.00008 -0.00008 0.42199 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00052 2.34605 Y5 -1.45163 0.00008 0.00000 0.00032 0.00032 -1.45131 Z5 1.67015 -0.00009 0.00000 -0.00038 -0.00038 1.66977 X6 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34605 Y6 -0.72057 0.00004 0.00000 0.00017 0.00017 -0.72040 Z6 -2.09223 0.00011 0.00000 0.00047 0.00047 -2.09176 X7 -1.38189 -0.00006 0.00000 0.00028 0.00027 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.739107D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-043|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MZ571 7|17-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||trial 6||0,1|H,-1.096801,-0.933302,-0.181354|H,-1.096793 ,0.309596,0.898941|H,-1.096795,0.62371,-0.717586|H,1.241745,1.149489,0 .223354|H,1.241752,-0.768172,0.883807|H,1.241754,-0.381311,-1.10716|N, -0.731267,-0.000001,0.|B,0.936801,-0.000001,0.||Version=EM64W-G09RevD. 01|State=1-A|HF=-83.2246889|RMSD=9.121e-009|RMSF=5.975e-005|ZeroPoint= 0.0700629|Thermal=0.0739033|Dipole=-2.1894883,-0.0000014,-0.0000004|Di poleDeriv=0.1660469,-0.059454,-0.0115537,-0.0365556,0.1730747,-0.00597 29,-0.0071032,-0.0059723,0.2026517,0.1660527,0.0197217,0.0572621,0.012 1252,0.2004285,-0.0098202,0.0352073,-0.0098215,0.1752968,0.1660473,0.0 397284,-0.0457117,0.02443,0.1900839,0.0157943,-0.0281081,0.0157933,0.1 856412,-0.1964549,0.0136005,0.0026406,-0.0864078,-0.3942179,-0.056277, -0.0167883,-0.0562756,-0.1155013,-0.19645,-0.0090913,0.01046,0.057742, -0.2339262,0.1488235,-0.0664324,0.1488253,-0.2757956,-0.1964477,-0.004 5124,-0.0131026,0.0286614,-0.1364349,-0.0925412,0.0832199,-0.0925407,- 0.3732679,-0.6927158,0.000001,-0.0000013,0.0000001,-0.1986425,-0.00000 31,0.0000024,-0.0000024,-0.198643,0.7839214,0.000006,0.0000065,0.00000 48,0.3996345,-0.0000036,0.0000024,-0.0000062,0.3996181|Polar=22.953396 3,0.0000404,24.1102404,0.0000905,-0.000097,24.1100825|PG=C01 [X(B1H6N1 )]|NImag=0||0.08768989,0.12597109,0.39015347,0.02447863,0.06430708,0.0 7169011,0.00306613,-0.00481530,-0.01507753,0.08769078,0.01560092,-0.00 852976,-0.03403409,-0.04178482,0.09562032,0.00266763,0.00073429,-0.003 84589,-0.12133120,0.10574554,0.36623152,0.00306583,-0.01011085,0.01217 726,0.00306580,-0.01064963,0.01170851,0.08768928,0.01546425,-0.0194350 9,0.02773712,-0.00548988,0.00940240,-0.01108788,-0.08417968,0.20700569 ,0.00336880,-0.00703107,0.00706005,-0.01484459,0.02368101,-0.02177766, 0.09684879,-0.17005401,0.25484139,-0.00667893,0.00002689,0.00000522,0. 00191825,-0.00021745,-0.00061929,0.00191888,-0.00043353,0.00049288,0.0 5020628,0.00129246,0.00162344,0.00015651,-0.00074569,-0.00056079,0.000 27108,-0.00101717,-0.00036158,-0.00038823,0.04711863,0.20246344,0.0002 5109,0.00015648,0.00084862,-0.00087020,0.00010426,-0.00007152,0.000528 20,-0.00022105,-0.00026997,0.00915822,0.03323756,0.03787592,0.00191904 ,0.00064498,0.00012144,0.00191899,-0.00021026,-0.00062150,-0.00667886, -0.00001803,0.00002075,0.00436061,-0.00322678,0.00452591,0.05021182,0. 00112695,-0.00003124,0.00020140,0.00005054,-0.00055736,0.00010832,-0.0 0086382,0.00117783,-0.00041376,0.00532957,-0.01078153,0.01383262,-0.03 149186,0.10780710,-0.00020932,0.00003416,-0.00060082,-0.00114507,0.000 27559,-0.00007508,0.00099383,-0.00041374,0.00129421,0.00157899,-0.0015 7074,0.00490822,0.03623304,-0.08788644,0.13253422,0.00191932,0.0006430 7,0.00012913,-0.00667879,-0.00000896,-0.00002602,0.00191906,-0.0004275 1,0.00049781,0.00436103,-0.00129720,-0.00540445,0.00436010,-0.00230634 ,-0.00505762,0.05021310,0.00096685,-0.00002966,0.00002942,-0.00042877, 0.00090676,0.00025728,-0.00038171,-0.00035618,-0.00022168,0.00553259,- 0.00432367,-0.01756117,-0.00403259,0.00629496,0.01143052,-0.01563066,0 .05024151,0.00061573,0.00019664,-0.00060277,-0.00124497,0.00025730,0.0 0156523,0.00108099,-0.00038901,-0.00027579,0.00053162,-0.00215751,-0.0 0154945,0.00382596,-0.00397359,-0.01216903,-0.04539090,0.05465061,0.19 010371,-0.08611336,-0.10971669,-0.02132049,-0.08611593,0.03639269,0.10 567614,-0.08611332,0.07331799,-0.08435211,-0.01414496,-0.00153109,-0.0 0029748,-0.01414341,0.00102329,-0.00117695,-0.01414264,0.00050794,0.00 147397,0.35726462,-0.13758525,-0.36567398,-0.05862975,0.04563772,-0.09 714144,-0.09641031,0.09194136,-0.19869479,0.15504170,-0.02500914,0.000 37136,-0.00001007,0.01671283,0.00040043,0.00002638,0.00829590,0.000417 71,-0.00001653,0.00000550,0.71366587,-0.02673565,-0.05862971,-0.075322 37,0.13251809,-0.09641087,-0.34386316,-0.10577915,0.15504232,-0.242306 62,-0.00485920,-0.00001004,0.00042118,-0.01922827,0.00002638,0.0003929 4,0.02408701,-0.00001667,0.00037580,-0.00000326,-0.00000127,0.71364812 ,-0.00486791,-0.00264319,-0.00051366,-0.00486524,0.00087751,0.00254573 ,-0.00486668,0.00176640,-0.00203233,-0.04194116,-0.04059316,-0.0078913 0,-0.04194828,0.02713166,-0.03121691,-0.04195118,0.01346634,0.03910759 ,-0.05649100,0.00000109,0.00000043,0.19693145,-0.02283726,0.00192281,0 .00023232,0.00757620,0.00085986,0.00038167,0.01526150,0.00126171,-0.00 061397,-0.03234756,-0.18843067,-0.02953863,0.02162170,-0.10431019,0.07 810426,0.01073171,-0.05315144,-0.04856791,0.00000038,-0.05334517,-0.00 000015,-0.00000665,0.39519309,-0.00443692,0.00023213,0.00077307,0.0219 9547,0.00038125,0.00183656,-0.01755843,-0.00061374,0.00143438,-0.00628 844,-0.02953863,-0.04216300,-0.02487734,0.07810506,-0.12628467,0.03116 503,-0.04856831,-0.17744769,0.00000019,-0.00000016,-0.05334589,0.00000 044,0.00000240,0.39519724||-0.00005166,-0.00009694,-0.00001903,-0.0000 5153,0.00003206,0.00009302,-0.00005179,0.00006491,-0.00007443,0.000039 89,0.00011454,0.00002211,0.00004016,-0.00007555,0.00008672,0.00004028, -0.00003734,-0.00010906,0.00005558,0.00000001,0.00000049,-0.00002092,- 0.00000170,0.00000020|||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 15:26:36 2019.