Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3264. 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-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_FREQ1A.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity 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=5,98=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; ----------- BH3NH3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17073 -1.24149 H 1.01388 -0.58536 -1.24149 H -1.01388 -0.58536 -1.24149 H 0. -0.95071 1.0964 H 0.82334 0.47536 1.0964 H -0.82334 0.47536 1.0964 N 0. 0. 0.73118 B 0. 0. -0.9366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170728 -1.241488 2 1 0 1.013880 -0.585364 -1.241488 3 1 0 -1.013880 -0.585364 -1.241488 4 1 0 0.000000 -0.950713 1.096400 5 1 0 0.823342 0.475357 1.096400 6 1 0 -0.823342 0.475357 1.096400 7 7 0 0.000000 0.000000 0.731183 8 5 0 0.000000 0.000000 -0.936603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027760 0.000000 3 H 2.027760 2.027760 0.000000 4 H 3.156934 2.574326 2.574326 0.000000 5 H 2.574326 2.574326 3.156934 1.646683 0.000000 6 H 2.574326 3.156934 2.574326 1.646683 1.646683 7 N 2.293912 2.293912 2.293912 1.018449 1.018449 8 B 1.209776 1.209776 1.209776 2.244317 2.244317 6 7 8 6 H 0.000000 7 N 1.018449 0.000000 8 B 2.244317 1.667786 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170728 -1.241488 2 1 0 -1.013880 0.585364 -1.241488 3 1 0 1.013880 0.585364 -1.241488 4 1 0 0.000000 0.950713 1.096400 5 1 0 -0.823342 -0.475357 1.096400 6 1 0 0.823342 -0.475357 1.096400 7 7 0 0.000000 0.000000 0.731183 8 5 0 0.000000 0.000000 -0.936603 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4907539 17.5061744 17.5061744 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 40.4423640513 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-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) = -83.2246890795 A.U. after 11 cycles NFock= 11 Conv=0.41D-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= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.45D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41338 -6.67454 -0.94745 -0.54792 -0.54792 Alpha occ. eigenvalues -- -0.50380 -0.34682 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02817 0.10586 0.10586 0.18575 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24967 0.45499 0.45499 0.47857 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66858 0.78880 0.80142 Alpha virt. eigenvalues -- 0.80142 0.88747 0.95664 0.95664 0.99966 Alpha virt. eigenvalues -- 1.18493 1.18493 1.44164 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66101 1.76102 1.76102 2.00515 2.08659 Alpha virt. eigenvalues -- 2.18105 2.18105 2.27057 2.27057 2.29457 Alpha virt. eigenvalues -- 2.44339 2.44339 2.44819 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72431 2.90687 2.90687 3.04078 3.16390 Alpha virt. eigenvalues -- 3.21910 3.21910 3.40197 3.40197 3.63701 Alpha virt. eigenvalues -- 4.11361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766684 -0.020035 -0.020035 0.003404 -0.001441 -0.001441 2 H -0.020035 0.766684 -0.020035 -0.001441 -0.001441 0.003404 3 H -0.020035 -0.020035 0.766684 -0.001441 0.003404 -0.001441 4 H 0.003404 -0.001441 -0.001441 0.418903 -0.021352 -0.021352 5 H -0.001441 -0.001441 0.003404 -0.021352 0.418903 -0.021352 6 H -0.001441 0.003404 -0.001441 -0.021352 -0.021352 0.418903 7 N -0.027571 -0.027571 -0.027571 0.338543 0.338543 0.338543 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027571 0.417381 3 H -0.027571 0.417381 4 H 0.338543 -0.017553 5 H 0.338543 -0.017553 6 H 0.338543 -0.017553 7 N 6.475580 0.182964 8 B 0.182964 3.582115 Mulliken charges: 1 1 H -0.116946 2 H -0.116946 3 H -0.116946 4 H 0.302288 5 H 0.302288 6 H 0.302288 7 N -0.591460 8 B 0.035436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315403 8 B -0.315403 APT charges: 1 1 H -0.235332 2 H -0.235334 3 H -0.235334 4 H 0.180703 5 H 0.180703 6 H 0.180703 7 N -0.363526 8 B 0.527420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178583 8 B -0.178579 Electronic spatial extent (au): = 117.9184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5642 Tot= 5.5642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5732 YY= -15.5732 ZZ= -16.1097 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1788 YY= 0.1788 ZZ= -0.3577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5917 ZZZ= 18.3831 XYY= 0.0000 XXY= -1.5917 XXZ= 8.1064 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2844 YYYY= -34.2844 ZZZZ= -106.6820 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7838 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5146 YYZZ= -23.5146 XXYZ= -0.7838 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044236405126D+01 E-N=-2.729724779798D+02 KE= 8.236809035143D+01 Symmetry A' KE= 7.822525983074D+01 Symmetry A" KE= 4.142830520685D+00 Exact polarizability: 24.102 0.000 24.101 0.000 0.000 22.943 Approx polarizability: 31.232 0.000 31.232 0.000 0.000 26.330 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0172 -0.4024 -0.0636 -0.0010 0.8463 0.9843 Low frequencies --- 263.2369 632.8506 638.3695 Diagonal vibrational polarizability: 2.5454972 2.5455006 5.0280028 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 263.2368 632.8506 638.3695 Red. masses -- 1.0078 5.0033 1.0452 Frc consts -- 0.0411 1.1806 0.2509 IR Inten -- 0.0000 14.0265 3.5442 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.15 0.00 0.00 2 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 0.12 0.02 -0.40 3 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.12 -0.02 0.40 4 1 0.45 0.00 0.00 0.00 0.00 0.36 0.21 0.00 0.00 5 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.18 -0.02 0.51 6 1 -0.22 -0.39 0.00 0.00 0.00 0.36 0.18 0.02 -0.51 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 0.00 0.00 4 5 6 E E E Frequencies -- 638.3698 1069.1357 1069.1359 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2509 0.8988 0.8988 IR Inten -- 3.5449 40.4923 40.4915 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 2 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 3 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 4 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 5 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 6 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 7 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 8 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 7 8 9 A1 E E Frequencies -- 1196.1882 1203.5465 1203.5466 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9859 3.4719 3.4721 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1328.4473 1675.9723 1675.9723 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2260 1.7469 1.7469 IR Inten -- 113.7208 27.5735 27.5731 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2471.9126 2532.0201 2532.0204 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6787 4.2216 4.2216 IR Inten -- 67.1964 231.2562 231.2503 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.2917 3581.4331 3581.4332 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2618 8.2533 8.2533 IR Inten -- 2.5192 27.9925 27.9930 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55739 103.09170 103.09170 X 0.00000 0.99998 0.00591 Y 0.00000 -0.00591 0.99998 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52700 0.84016 0.84016 Rotational constants (GHZ): 73.49075 17.50617 17.50617 Zero-point vibrational energy 183973.0 (Joules/Mol) 43.97060 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.74 910.53 918.47 918.47 1538.25 (Kelvin) 1538.25 1721.05 1731.63 1731.63 1911.34 2411.35 2411.35 3556.53 3643.01 3643.01 4984.34 5152.88 5152.88 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073916 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150773 Sum of electronic and thermal Enthalpies= -83.149829 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.015 57.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.053 3.114 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126490D-21 -21.897944 -50.421879 Total V=0 0.215125D+11 10.332691 23.791901 Vib (Bot) 0.964435D-32 -32.015727 -73.718936 Vib (Bot) 1 0.736679D+00 -0.132722 -0.305603 Vib (V=0) 0.164024D+01 0.214908 0.494844 Vib (V=0) 1 0.139033D+01 0.143119 0.329544 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192770D+04 3.285040 7.564084 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000002504 0.000001197 2 1 -0.000002168 0.000001252 0.000001197 3 1 0.000002168 0.000001252 0.000001197 4 1 0.000000000 -0.000003805 0.000017837 5 1 0.000003295 0.000001902 0.000017837 6 1 -0.000003295 0.000001902 0.000017837 7 7 0.000000000 0.000000000 -0.000064812 8 5 0.000000000 0.000000000 0.000007710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064812 RMS 0.000014834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00264 0.01755 0.01755 0.04250 0.05833 Eigenvalues --- 0.05833 0.08907 0.08907 0.12353 0.14021 Eigenvalues --- 0.14021 0.19811 0.30458 0.50867 0.50867 Eigenvalues --- 0.61209 0.94804 0.94804 Angle between quadratic step and forces= 43.42 degrees. ClnCor: largest displacement from symmetrization is 4.15D-10 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 -0.000029 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.21235 0.00000 0.00000 -0.00001 -0.00001 2.21234 Z1 -2.34607 0.00000 0.00000 -0.00001 -0.00004 -2.34612 X2 1.91596 0.00000 0.00000 -0.00001 -0.00001 1.91594 Y2 -1.10618 0.00000 0.00000 0.00001 0.00001 -1.10617 Z2 -2.34607 0.00000 0.00000 -0.00001 -0.00004 -2.34612 X3 -1.91596 0.00000 0.00000 0.00001 0.00001 -1.91594 Y3 -1.10618 0.00000 0.00000 0.00001 0.00001 -1.10617 Z3 -2.34607 0.00000 0.00000 -0.00001 -0.00004 -2.34612 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79659 0.00000 0.00000 0.00007 0.00007 -1.79652 Z4 2.07190 0.00002 0.00000 0.00014 0.00011 2.07201 X5 1.55589 0.00000 0.00000 -0.00006 -0.00006 1.55583 Y5 0.89829 0.00000 0.00000 -0.00003 -0.00003 0.89826 Z5 2.07190 0.00002 0.00000 0.00014 0.00011 2.07201 X6 -1.55589 0.00000 0.00000 0.00006 0.00006 -1.55583 Y6 0.89829 0.00000 0.00000 -0.00003 -0.00003 0.89826 Z6 2.07190 0.00002 0.00000 0.00014 0.00011 2.07201 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 1.38174 -0.00006 0.00000 -0.00015 -0.00018 1.38156 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 -1.76992 0.00001 0.00000 0.00001 -0.00002 -1.76995 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-8.106389D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 15:43:28 2013.