Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3676. 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 11-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\8. nh3bh3\m sm11 - nh3bh3 frequency.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.06408 0.48917 -1.24159 H -0.95567 0.67694 -1.24159 H -0.10841 -1.1661 -1.24159 H -0.86385 -0.39715 1.096 H 0.77586 -0.54954 1.096 H 0.08798 0.94669 1.096 B 0. 0. -0.93604 N 0. 0. 0.731 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 1.064079 0.489165 -1.241587 2 1 0 -0.955669 0.676936 -1.241587 3 1 0 -0.108410 -1.166102 -1.241587 4 1 0 -0.863847 -0.397147 1.095997 5 1 0 0.775863 -0.549540 1.095997 6 1 0 0.087984 0.946687 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028458 0.000000 3 H 2.028457 2.028457 0.000000 4 H 3.157015 2.574176 2.574155 0.000000 5 H 2.574155 3.157015 2.574177 1.646776 0.000000 6 H 2.574177 2.574155 3.157016 1.646776 1.646776 7 B 1.210332 1.210331 1.210332 2.243468 2.243468 8 N 2.294045 2.294045 2.294045 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243468 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.489165 1.064079 -1.241587 2 1 0 -0.676937 -0.955669 -1.241587 3 1 0 1.166102 -0.108410 -1.241587 4 1 0 0.397147 -0.863847 1.095997 5 1 0 0.549540 0.775863 1.095997 6 1 0 -0.946687 0.087984 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570043 17.5156247 17.5156247 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 40.4454074870 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= 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.2246885693 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 canonical form, NReq=2559269. 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= 2.29D-01 1.57D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D-03 1.23D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.17D-06 6.50D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 8.34D-09 2.53D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.17D-12 5.03D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 1.98D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 85 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99938 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 0.003408 -0.001445 -0.001445 2 H -0.020019 0.766817 -0.020019 -0.001445 0.003408 -0.001445 3 H -0.020019 -0.020019 0.766817 -0.001445 -0.001445 0.003408 4 H 0.003408 -0.001445 -0.001445 0.418830 -0.021342 -0.021342 5 H -0.001445 0.003408 -0.001445 -0.021342 0.418830 -0.021342 6 H -0.001445 -0.001445 0.003408 -0.021342 -0.021342 0.418830 7 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 8 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 7 8 1 H 0.417309 -0.027581 2 H 0.417309 -0.027581 3 H 0.417309 -0.027581 4 H -0.017585 0.338568 5 H -0.017585 0.338568 6 H -0.017585 0.338568 7 B 3.582429 0.183206 8 N 0.183206 6.475016 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 B 0.035193 8 N -0.591184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315880 8 N 0.315880 APT charges: 1 1 H -0.235456 2 H -0.235458 3 H -0.235457 4 H 0.180818 5 H 0.180818 6 H 0.180818 7 B 0.527414 8 N -0.363495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178956 8 N 0.178960 Electronic spatial extent (au): = 117.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5320 YYY= -0.4373 ZZZ= 18.3894 XYY= 1.5320 XXY= 0.4373 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6651 XXXY= 0.0000 XXXZ= -0.7533 YYYX= 0.0000 YYYZ= -0.2150 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= 0.2150 YYXZ= 0.7533 ZZXY= 0.0000 N-N= 4.044540748701D+01 E-N=-2.729767962902D+02 KE= 8.236710100283D+01 Exact polarizability: 24.111 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 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 --- -0.0278 -0.0159 -0.0027 9.9777 9.9857 38.0969 Low frequencies --- 265.4104 634.4271 639.1925 Diagonal vibrational polarizability: 2.5485412 2.5485236 5.0117155 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 E Frequencies -- 265.3595 634.4271 639.1918 Red. masses -- 1.0078 4.9941 1.0452 Frc consts -- 0.0418 1.1843 0.2516 IR Inten -- 0.0000 13.8829 3.5423 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.15 0.00 0.01 -0.03 0.29 -0.05 -0.12 -0.36 2 1 0.30 -0.21 0.00 0.02 0.03 0.29 -0.01 -0.11 0.43 3 1 0.03 0.36 0.00 -0.03 0.00 0.29 -0.03 -0.15 -0.07 4 1 -0.41 -0.19 0.00 0.00 0.00 -0.36 -0.06 -0.18 -0.46 5 1 0.37 -0.26 0.00 0.00 0.00 -0.36 -0.03 -0.18 0.55 6 1 0.04 0.45 0.00 0.00 0.00 -0.36 -0.05 -0.21 -0.09 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.01 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.01 0.05 0.00 4 5 6 E E E Frequencies -- 639.1920 1069.8583 1069.8584 Red. masses -- 1.0452 1.3348 1.3348 Frc consts -- 0.2516 0.9002 0.9002 IR Inten -- 3.5428 40.5016 40.5016 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.01 -0.28 -0.15 -0.07 -0.04 -0.03 0.03 0.63 2 1 0.14 -0.05 -0.17 -0.08 0.01 0.57 -0.11 0.10 -0.28 3 1 0.10 -0.03 0.45 -0.04 -0.09 -0.52 -0.01 0.14 -0.35 4 1 0.20 -0.03 -0.37 0.11 0.06 0.03 0.04 -0.06 -0.45 5 1 0.20 -0.06 -0.21 0.08 0.02 -0.40 0.08 -0.09 0.20 6 1 0.17 -0.05 0.58 0.06 0.07 0.37 0.03 -0.11 0.25 7 5 -0.03 0.01 0.00 0.12 0.06 0.00 0.06 -0.12 0.00 8 7 -0.05 0.01 0.00 -0.09 -0.05 0.00 -0.05 0.09 0.00 7 8 9 A E E Frequencies -- 1197.0806 1204.0633 1204.0634 Red. masses -- 1.1455 1.0608 1.0608 Frc consts -- 0.9671 0.9061 0.9061 IR Inten -- 108.8406 3.4907 3.4907 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.16 0.55 0.68 0.31 0.00 -0.05 0.13 0.28 2 1 -0.10 -0.14 0.55 0.23 -0.31 0.25 0.57 -0.33 -0.14 3 1 0.17 -0.02 0.55 -0.08 0.39 -0.24 -0.13 -0.64 -0.14 4 1 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 -0.03 0.00 -0.03 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 A E E Frequencies -- 1328.3147 1675.8764 1675.8765 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2258 1.7467 1.7467 IR Inten -- 113.8448 27.5878 27.5876 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 4 1 -0.09 0.19 0.53 -0.24 0.05 0.28 0.64 0.34 0.07 5 1 -0.12 -0.17 0.53 0.49 -0.22 -0.20 0.37 -0.39 0.20 6 1 0.21 -0.02 0.53 -0.11 -0.72 -0.07 -0.13 0.20 -0.28 7 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 -0.01 0.06 0.00 -0.06 -0.01 0.00 13 14 15 A E E Frequencies -- 2468.6415 2528.2401 2528.2406 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6691 4.2089 4.2089 IR Inten -- 67.3661 231.5631 231.5602 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.51 -0.15 -0.09 0.15 -0.05 -0.32 0.70 -0.21 2 1 -0.32 -0.45 -0.15 0.43 0.61 0.21 0.15 0.18 0.06 3 1 0.56 -0.05 -0.15 0.57 -0.06 -0.16 -0.53 0.04 0.15 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 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 5 0.00 0.00 0.04 -0.08 -0.06 0.00 0.06 -0.08 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 A E E Frequencies -- 3464.5242 3581.7512 3581.7512 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2627 8.2549 8.2549 IR Inten -- 2.5217 28.0746 28.0747 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 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 0.50 -0.18 0.24 -0.54 0.22 -0.21 0.43 -0.18 5 1 -0.32 -0.45 -0.18 0.05 0.10 0.04 0.44 0.61 0.28 6 1 0.55 -0.05 -0.18 0.71 -0.06 -0.26 0.27 -0.04 -0.10 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 -0.07 0.04 0.00 -0.04 -0.07 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 -- 24.56867 103.03607 103.03607 X 0.00000 0.50268 0.86447 Y 0.00000 0.86447 -0.50268 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45700 17.51562 17.51562 Zero-point vibrational energy 183963.6 (Joules/Mol) 43.96835 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.79 912.80 919.65 919.65 1539.29 (Kelvin) 1539.29 1722.33 1732.38 1732.38 1911.15 2411.21 2411.21 3551.82 3637.57 3637.57 4984.67 5153.33 5153.33 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.002 57.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.601 6.041 3.094 Vibration 1 0.671 1.737 1.626 Q Log10(Q) Ln(Q) Total Bot 0.126324D-21 -21.898513 -50.423190 Total V=0 0.214030D+11 10.330475 23.786798 Vib (Bot) 0.963470D-32 -32.016162 -73.719937 Vib (Bot) 1 0.730012D+00 -0.136670 -0.314695 Vib (V=0) 0.163240D+01 0.212826 0.490051 Vib (V=0) 1 0.138483D+01 0.141395 0.325574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192710D+04 3.284905 7.563774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000199792 -0.000091631 0.000082616 2 1 0.000179245 -0.000127207 0.000082615 3 1 0.000020546 0.000218846 0.000082620 4 1 -0.000012559 -0.000005647 0.000052216 5 1 0.000011173 -0.000008053 0.000052219 6 1 0.000001387 0.000013698 0.000052212 7 5 0.000000001 -0.000000004 -0.000350187 8 7 -0.000000002 -0.000000003 -0.000054312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350187 RMS 0.000111756 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 --- 0.00269 0.01760 0.01760 0.04257 0.05837 Eigenvalues --- 0.05837 0.08914 0.08914 0.12367 0.14020 Eigenvalues --- 0.14020 0.19824 0.30459 0.50734 0.50734 Eigenvalues --- 0.61225 0.94827 0.94827 Angle between quadratic step and forces= 32.16 degrees. ClnCor: largest displacement from symmetrization is 1.26D-07 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.52D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000168 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.01082 -0.00020 0.00000 -0.00073 -0.00073 2.01009 Y1 0.92439 -0.00009 0.00000 -0.00028 -0.00028 0.92411 Z1 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X2 -1.80595 0.00018 0.00000 0.00061 0.00061 -1.80535 Y2 1.27923 -0.00013 0.00000 -0.00049 -0.00049 1.27874 Z2 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X3 -0.20487 0.00002 0.00000 0.00012 0.00012 -0.20474 Y3 -2.20361 0.00022 0.00000 0.00077 0.00077 -2.20284 Z3 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X4 -1.63243 -0.00001 0.00000 0.00013 0.00013 -1.63231 Y4 -0.75050 -0.00001 0.00000 0.00013 0.00013 -0.75037 Z4 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 X5 1.46617 0.00001 0.00000 -0.00017 -0.00017 1.46600 Y5 -1.03848 -0.00001 0.00000 0.00005 0.00005 -1.03843 Z5 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 X6 0.16627 0.00000 0.00000 0.00004 0.00004 0.16631 Y6 1.78898 0.00001 0.00000 -0.00017 -0.00017 1.78880 Z6 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 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 -1.76887 -0.00035 0.00000 -0.00118 -0.00135 -1.77022 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 1.38139 -0.00005 0.00000 0.00007 -0.00009 1.38129 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-5.241005D-07 Optimization completed. -- Stationary point found. 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 14:20:12 2013.