Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3236. 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 26-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\fkl11\3rdyearlab\Freq Analysis for NH3BH3\FKL_NH3BH3_FREQ. chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity cphf=fine int=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=5,96=4,98=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=1,60=4/2; 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 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 -1.14023 -0.26545 H -1.24148 0.34023 1.12019 H -1.24148 0.8 -0.85474 H 1.0965 0.92591 0.21556 H 1.09651 -0.64963 0.69408 H 1.09651 -0.27628 -0.90964 N 0.73112 0. 0. B -0.93659 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 -1.241476 -1.140227 -0.265452 2 1 0 -1.241479 0.340225 1.120192 3 1 0 -1.241479 0.800002 -0.854740 4 1 0 1.096503 0.925913 0.215559 5 1 0 1.096509 -0.649633 0.694083 6 1 0 1.096509 -0.276276 -0.909640 7 7 0 0.731122 0.000000 0.000000 8 5 0 -0.936589 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027745 2.027745 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574406 2.574408 3.156974 1.646612 0.000000 6 H 2.574405 3.156973 2.574408 1.646612 1.646610 7 N 2.293845 2.293848 2.293848 1.018471 1.018470 8 B 1.209767 1.209769 1.209770 2.244381 2.244384 6 7 8 6 H 0.000000 7 N 1.018470 0.000000 8 B 2.244384 1.667711 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 0.044929 1.351367 1.040977 2 1 0 -1.082969 -0.316686 1.280133 3 1 0 0.939590 -0.441143 1.354406 4 1 0 -0.034149 -1.111451 -0.932529 5 1 0 -0.760648 0.344141 -1.187050 6 1 0 0.881750 0.243077 -1.126738 7 7 0 0.019326 -0.116514 -0.721520 8 5 0 -0.024757 0.149259 0.924288 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939782 17.5068234 17.5068215 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 40.4427157833 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246890717 A.U. after 11 cycles NFock= 11 Conv=0.31D-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=2561388. 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 1.89D+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 1.29D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418944 7 N -0.027571 -0.027570 -0.027570 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 -0.027570 0.417381 3 H -0.027570 0.417381 4 H 0.338531 -0.017553 5 H 0.338531 -0.017553 6 H 0.338531 -0.017553 7 N 6.475573 0.182973 8 B 0.182973 3.582082 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 -0.591428 8 B 0.035462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 APT charges: 1 1 H -0.235333 2 H -0.235331 3 H -0.235332 4 H 0.180650 5 H 0.180650 6 H 0.180650 7 N -0.363336 8 B 0.527382 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178614 8 B -0.178614 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1471 Y= -0.8868 Z= -5.4916 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5739 YY= -15.5871 ZZ= -16.0944 XY= 0.0023 XZ= 0.0140 YZ= -0.0841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1647 ZZ= -0.3426 XY= 0.0023 XZ= 0.0140 YZ= -0.0841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9577 YYY= -5.3561 ZZZ= -18.2916 XYY= -0.0839 XXY= 0.2491 XXZ= -8.2359 XZZ= 0.0408 YZZ= -0.4066 YYZ= -7.6159 XYZ= 0.0641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3190 YYYY= -35.6539 ZZZZ= -104.8002 XXXY= 0.1882 XXXZ= 0.7834 YYYX= 0.2024 YYYZ= -5.0258 ZZZX= 0.9730 ZZZY= -5.6319 XXYY= -11.9930 XXZZ= -22.9740 YYZZ= -23.7254 XXYZ= -2.6281 YYXZ= 0.4473 ZZXY= -0.0347 N-N= 4.044271578329D+01 E-N=-2.729731684216D+02 KE= 8.236808963877D+01 Exact polarizability: 24.101 0.005 24.072 0.030 -0.182 22.974 Approx polarizability: 31.229 0.021 31.108 0.128 -0.771 26.460 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 --- -6.1521 -0.0008 0.0007 0.0015 2.7228 4.2459 Low frequencies --- 263.4348 632.9643 638.4593 Diagonal vibrational polarizability: 2.5473932 2.6085855 4.9588168 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.4347 632.9643 638.4593 Red. masses -- 1.0078 5.0020 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0107 3.5476 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.02 -0.01 0.01 -0.08 -0.28 0.15 0.00 -0.09 2 1 0.16 -0.32 0.06 0.04 -0.03 -0.28 0.10 0.07 0.43 3 1 0.20 0.30 -0.04 -0.02 -0.03 -0.29 0.13 -0.01 -0.34 4 1 -0.45 0.03 -0.02 -0.01 0.05 0.36 0.21 0.00 -0.12 5 1 0.25 0.37 -0.05 -0.01 0.06 0.35 0.20 -0.02 -0.43 6 1 0.20 -0.40 0.07 -0.01 0.06 0.36 0.16 0.11 0.55 7 7 0.00 0.00 0.00 -0.01 0.06 0.36 -0.05 -0.01 0.00 8 5 0.00 0.00 0.00 0.01 -0.08 -0.47 -0.03 0.00 0.00 4 5 6 A A A Frequencies -- 638.5306 1069.1543 1069.1773 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5469 40.5076 40.5125 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 0.46 0.14 -0.05 -0.41 -0.10 -0.04 -0.47 2 1 0.04 -0.17 -0.11 0.00 0.14 0.60 -0.08 0.12 -0.15 3 1 0.01 -0.18 -0.28 0.10 0.09 -0.21 -0.02 0.16 0.58 4 1 0.02 -0.08 0.59 -0.11 0.01 0.30 0.07 0.00 0.34 5 1 0.02 -0.26 -0.36 -0.09 -0.07 0.15 0.04 -0.14 -0.41 6 1 0.05 -0.23 -0.14 -0.04 -0.12 -0.43 0.07 -0.09 0.11 7 7 -0.01 0.05 -0.01 0.08 0.06 -0.01 -0.06 0.08 -0.01 8 5 0.00 0.03 0.00 -0.11 -0.08 0.01 0.08 -0.11 0.02 7 8 9 A A A Frequencies -- 1196.1882 1203.5241 1203.5516 Red. masses -- 1.1451 1.0608 1.0607 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9491 3.4685 3.4660 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.08 0.57 0.69 -0.01 -0.10 0.29 -0.10 0.28 2 1 0.14 0.16 0.53 0.20 -0.60 -0.07 -0.29 0.31 -0.29 3 1 -0.16 0.18 0.52 -0.07 0.18 0.25 0.43 0.60 -0.12 4 1 0.00 -0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.02 -0.11 -0.06 0.03 -0.01 -0.03 -0.06 0.01 10 11 12 A A A Frequencies -- 1328.8627 1676.0415 1676.0639 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7471 IR Inten -- 113.6359 27.5657 27.5638 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 -0.01 -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 0.00 -0.01 0.01 0.01 0.00 4 1 -0.03 -0.12 0.56 0.72 -0.02 -0.06 0.19 -0.11 0.30 5 1 -0.19 0.20 0.50 -0.03 0.27 0.24 0.44 0.57 -0.15 6 1 0.18 0.18 0.52 0.15 -0.56 -0.11 -0.32 0.38 -0.28 7 7 0.00 -0.02 -0.11 -0.06 0.02 0.00 -0.02 -0.06 0.01 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 -- 2471.9830 2532.0716 2532.0931 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2011 231.2524 231.2524 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.57 0.06 -0.01 0.09 0.01 0.05 0.80 0.09 2 1 -0.50 -0.22 0.17 0.65 0.29 -0.23 0.29 0.11 -0.10 3 1 0.46 -0.28 0.21 0.51 -0.32 0.24 -0.39 0.22 -0.18 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 -0.01 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.02 16 17 18 A A A Frequencies -- 3464.0973 3581.1359 3581.1408 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5110 27.9540 27.9534 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 0.00 0.00 0.00 4 1 0.03 0.57 0.09 0.05 0.77 0.16 -0.01 0.19 0.04 5 1 0.45 -0.27 0.24 -0.44 0.25 -0.25 0.45 -0.28 0.26 6 1 -0.50 -0.21 0.20 0.20 0.07 -0.09 0.66 0.28 -0.30 7 7 0.00 -0.01 -0.04 0.01 -0.08 0.01 -0.08 -0.01 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 -- 24.55631 103.08787 103.08789 X -0.02643 0.00000 0.99965 Y 0.15936 0.98721 0.00421 Z 0.98687 -0.15942 0.02610 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49398 17.50682 17.50682 Zero-point vibrational energy 183976.5 (Joules/Mol) 43.97145 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.02 910.69 918.60 918.70 1538.27 (Kelvin) 1538.31 1721.05 1731.60 1731.64 1911.93 2411.45 2411.48 3556.63 3643.08 3643.11 4984.06 5152.45 5152.46 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378731D-21 -21.421669 -49.325216 Total V=0 0.645039D+11 10.809586 24.889992 Vib (Bot) 0.962613D-32 -32.016548 -73.720826 Vib (Bot) 1 0.736053D+00 -0.133091 -0.306453 Vib (V=0) 0.163948D+01 0.214707 0.494381 Vib (V=0) 1 0.138982D+01 0.142958 0.329172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000497 -0.000001010 -0.000000256 2 1 -0.000000674 -0.000000034 0.000000158 3 1 -0.000000167 -0.000000049 0.000000270 4 1 -0.000001903 0.000000099 0.000000128 5 1 -0.000001808 -0.000000720 0.000000730 6 1 -0.000001746 -0.000000295 -0.000001349 7 7 0.000004510 0.000001377 0.000000558 8 5 0.000002285 0.000000633 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004510 RMS 0.000001340 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 --- 0.00265 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14022 Eigenvalues --- 0.14022 0.19817 0.30462 0.50868 0.50869 Eigenvalues --- 0.61220 0.94785 0.94785 Angle between quadratic step and forces= 46.50 degrees. Linear search not attempted -- first point. TrRot= 0.000004 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 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 Y1 -2.15472 0.00000 0.00000 0.00000 0.00000 -2.15472 Z1 -0.50163 0.00000 0.00000 0.00000 0.00000 -0.50163 X2 -2.34606 0.00000 0.00000 -0.00001 0.00000 -2.34606 Y2 0.64293 0.00000 0.00000 0.00000 0.00000 0.64293 Z2 2.11686 0.00000 0.00000 0.00000 0.00000 2.11685 X3 -2.34606 0.00000 0.00000 0.00001 0.00001 -2.34604 Y3 1.51178 0.00000 0.00000 0.00000 0.00000 1.51178 Z3 -1.61522 0.00000 0.00000 0.00000 0.00000 -1.61522 X4 2.07209 0.00000 0.00000 -0.00001 -0.00001 2.07208 Y4 1.74972 0.00000 0.00000 0.00001 0.00001 1.74973 Z4 0.40735 0.00000 0.00000 0.00000 0.00000 0.40735 X5 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07208 Y5 -1.22763 0.00000 0.00000 -0.00001 -0.00001 -1.22764 Z5 1.31163 0.00000 0.00000 0.00000 0.00001 1.31163 X6 2.07210 0.00000 0.00000 -0.00003 -0.00003 2.07207 Y6 -0.52209 0.00000 0.00000 0.00000 0.00000 -0.52209 Z6 -1.71897 0.00000 0.00000 -0.00001 -0.00001 -1.71898 X7 1.38162 0.00000 0.00000 0.00001 0.00001 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 -1.76990 0.00000 0.00000 0.00002 0.00002 -1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.204783D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP71|Freq|RB3LYP|6-31G(d,p)|B1H6N1|FKL11|2 6-Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity cphf=fine int= ultrafine||NH3BH3 frequency||0,1|H,-1.241476,-1.140227,-0.265452|H,-1. 241479,0.340225,1.120192|H,-1.241479,0.800002,-0.85474|H,1.096503,0.92 5913,0.215559|H,1.096509,-0.649633,0.694083|H,1.096509,-0.276276,-0.90 964|N,0.731122,0.,0.|B,-0.936589,-0.000001,0.||Version=EM64W-G09RevD.0 1|State=1-A|HF=-83.2246891|RMSD=3.120e-009|RMSF=1.340e-006|ZeroPoint=0 .070073|Thermal=0.0739172|Dipole=2.1893028,0.0000014,0.0000008|DipoleD eriv=-0.1963931,0.013529,0.00315,-0.0857331,-0.3896529,-0.0663865,-0.0 199596,-0.0663856,-0.1199532,-0.1963892,-0.0040353,-0.0132892,0.025581 7,-0.1298829,-0.0835918,0.0842266,-0.0835917,-0.3797199,-0.1963913,-0. 009492,0.0101412,0.0601518,-0.2448695,0.1499774,-0.0642673,0.1499769,- 0.2647349,0.1661497,-0.0589381,-0.0137215,-0.0362806,0.1736051,-0.0070 376,-0.0084467,-0.007038,0.2021953,0.1661482,0.0413532,-0.0441829,0.02 54559,0.1889533,0.0158995,-0.0271972,0.0158992,0.1868472,0.1661492,0.0 175864,0.0579033,0.0108262,0.2011429,-0.0088613,0.0356439,-0.0088617,0 .1746582,-0.6927247,-0.0000043,-0.0000009,-0.0000038,-0.1986435,-0.000 0012,-0.0000006,-0.0000006,-0.1986397,0.7834513,0.0000011,0.,0.0000019 ,0.3993475,0.0000015,0.0000008,0.0000015,0.399347|Polar=22.9440383,-0. 0000126,24.1019043,-0.0000051,-0.0000006,24.1018593|PG=C01 [X(B1H6N1)] |NImag=0||0.05021840,0.04684067,0.20006307,0.01090488,0.03926962,0.040 52585,0.00436126,-0.00109772,-0.00545425,0.05021013,0.00551522,-0.0035 9405,-0.01764514,-0.01397839,0.04640134,0.00073520,-0.00223066,-0.0022 7765,-0.04601305,0.04944833,0.19418273,0.00436114,-0.00339393,0.004408 75,0.00436079,-0.00417482,0.00367803,0.05021218,0.00527300,-0.01121345 ,0.01324624,-0.00212123,0.00599976,-0.00330828,-0.03286393,0.11441743, 0.00177644,-0.00216835,0.00534154,-0.00514393,0.01210612,-0.01187172,0 .03511155,-0.08871463,0.12616954,-0.00668311,0.00128269,0.00029863,0.0 0191947,0.00094273,0.00065171,0.00192063,0.00113397,-0.00016756,0.0876 8655,0.00002617,0.00161182,0.00018448,0.00063926,-0.00003829,0.0002177 4,0.00064081,-0.00004041,0.00005475,0.12508860,0.38532592,0.00000610,0 .00018448,0.00086225,0.00015313,0.00005064,-0.00059395,0.00014488,0.00 022182,-0.00059195,0.02912243,0.07593212,0.07684166,0.00192043,-0.0010 3550,0.00049086,0.00192086,-0.00042212,0.00106594,-0.00668305,-0.00089 990,0.00096148,0.00306583,-0.01055333,0.01180023,0.08768493,-0.0004523 0,-0.00033892,-0.00022440,-0.00044565,-0.00033439,-0.00039159,-0.00001 833,0.00120943,-0.00041681,0.01533350,-0.02016228,0.02674293,-0.087768 26,0.21972384,0.00047701,-0.00039116,-0.00029367,0.00048259,-0.0002247 4,-0.00029835,0.00001954,-0.00041678,0.00126463,0.00393801,-0.00803738 ,0.00779069,0.09377205,-0.17154244,0.24244409,0.00192005,-0.00071225,- 0.00089790,-0.00668317,-0.00038270,-0.00126006,0.00192096,0.00009248,- 0.00114278,0.00306646,-0.00425659,-0.01524781,0.00306708,-0.00494211,- 0.01503931,0.08768243,-0.00019520,-0.00057415,0.00008616,-0.00000774,0 .00088995,0.00023230,-0.00018714,-0.00057132,0.00025705,0.01549596,-0. 00729697,-0.03417068,-0.01107682,0.00890203,0.02481787,-0.03732936,0.0 8820177,-0.00062739,0.00025320,-0.00005855,-0.00002555,0.00023232,0.00 158414,-0.00062989,0.00009003,-0.00006109,0.00323949,0.00060965,-0.005 07424,0.01131069,-0.00996209,-0.02127355,-0.12289509,0.09561004,0.3739 6467,-0.01415339,-0.00151794,-0.00035339,-0.01415594,0.00045328,0.0014 9198,-0.01415566,0.00106539,-0.00113808,-0.08609717,-0.10896366,-0.025 36862,-0.08609389,0.07645421,-0.08168434,-0.08609172,0.03251817,0.1070 5221,0.35743524,-0.02483270,0.00037295,-0.00001186,0.00741064,0.000419 35,-0.00001506,0.01742457,0.00039843,0.00002679,-0.13660536,-0.3613057 0,-0.06923505,0.09584692,-0.21030818,0.15641307,0.04076468,-0.09038577 ,-0.08717788,-0.00000542,0.71417486,-0.00578142,-0.00001181,0.00042111 ,0.02439729,-0.00001468,0.00037445,-0.01861676,0.00002727,0.00039502,- 0.03180386,-0.06923528,-0.08002808,-0.10240331,0.15641271,-0.23102403, 0.13420739,-0.08717794,-0.35094601,-0.00000031,0.00000054,0.71417122,- 0.04194477,-0.04036601,-0.00939759,-0.04193341,0.01204681,0.03965025,- 0.04193698,0.02832022,-0.03025712,-0.00487866,-0.00262126,-0.00061035, -0.00488219,0.00183895,-0.00196554,-0.00488209,0.00078212,0.00257553,- 0.05668748,-0.00000335,0.00000096,0.19714558,-0.03217487,-0.18632727,- 0.03490509,0.00960084,-0.04974368,-0.04395280,0.02257276,-0.11019985,0 .07885508,-0.02267211,0.00190592,0.00027374,0.01590901,0.00130847,-0.0 0061844,0.00676586,0.00083446,0.00034474,-0.00000403,-0.05336594,-0.00 000081,0.00000254,0.39558788,-0.00749082,-0.03490531,-0.04452089,0.031 60377,-0.04395285,-0.18109965,-0.02411611,0.07885431,-0.12064597,-0.00 527886,0.00027392,0.00079363,-0.01699795,-0.00061831,0.00139019,0.0222 7556,0.00034521,0.00186463,0.00000055,-0.00000054,-0.05336369,0.000003 86,0.00000357,0.39558174||0.00000050,0.00000101,0.00000026,0.00000067, 0.00000003,-0.00000016,0.00000017,0.00000005,-0.00000027,0.00000190,-0 .00000010,-0.00000013,0.00000181,0.00000072,-0.00000073,0.00000175,0.0 0000029,0.00000135,-0.00000451,-0.00000138,-0.00000056,-0.00000228,-0. 00000063,0.00000024|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 26 17:08:36 2014.