Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104065/Gau-30257.inp" -scrdir="/home/scan-user-1/run/104065/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30258. 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: ES64L-G09RevD.01 24-Apr-2013 18-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8495840.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; ---------------- NH3BF3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.82653 0.47785 1.83493 H -0.00057 -0.95472 1.83493 H 0.8271 0.47687 1.83493 B 0. 0. -0.2293 N 0. 0. 1.47993 F 0. 1.33268 -0.54511 F -1.15413 -0.66634 -0.54511 F 1.15413 -0.66634 -0.54511 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 -0.826531 0.477851 1.834929 2 1 0 -0.000566 -0.954722 1.834929 3 1 0 0.827096 0.476871 1.834929 4 5 0 0.000000 0.000000 -0.229299 5 7 0 0.000000 0.000000 1.479934 6 9 0 0.000000 1.332677 -0.545105 7 9 0 -1.154132 -0.666339 -0.545105 8 9 0 1.154132 -0.666339 -0.545105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653627 0.000000 3 H 1.653627 1.653627 0.000000 4 B 2.274320 2.274320 2.274320 0.000000 5 N 1.018586 1.018585 1.018585 1.709233 0.000000 6 F 2.660534 3.301024 2.661025 1.369584 2.424213 7 F 2.661025 2.660534 3.301023 1.369585 2.424214 8 F 3.301024 2.661025 2.660534 1.369585 2.424214 6 7 8 6 F 0.000000 7 F 2.308265 0.000000 8 F 2.308265 2.308264 0.000000 Stoichiometry BF3H3N Framework group C3[C3(BN),X(F3H3)] 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 -0.826531 0.477851 1.834929 2 1 0 -0.000566 -0.954722 1.834929 3 1 0 0.827097 0.476871 1.834929 4 5 0 0.000000 0.000000 -0.229299 5 7 0 0.000000 0.000000 1.479934 6 9 0 0.000000 1.332677 -0.545105 7 9 0 -1.154132 -0.666339 -0.545105 8 9 0 1.154132 -0.666339 -0.545105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8603013 4.6059100 4.6059100 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 161 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3899421096 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= 90 RedAO= T EigKep= 2.73D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=9343735. 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) = -381.145759664 A.U. after 12 cycles NFock= 12 Conv=0.50D-09 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 90 NOA= 21 NOB= 21 NVA= 69 NVB= 69 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=9299786. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 9.66D-15 6.67D-09 XBig12= 8.75D+00 1.43D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 9.66D-15 6.67D-09 XBig12= 9.30D-01 2.29D-01. 15 vectors produced by pass 2 Test12= 9.66D-15 6.67D-09 XBig12= 1.64D-02 3.78D-02. 15 vectors produced by pass 3 Test12= 9.66D-15 6.67D-09 XBig12= 2.46D-04 2.93D-03. 15 vectors produced by pass 4 Test12= 9.66D-15 6.67D-09 XBig12= 1.23D-06 2.54D-04. 15 vectors produced by pass 5 Test12= 9.66D-15 6.67D-09 XBig12= 2.83D-09 1.34D-05. 4 vectors produced by pass 6 Test12= 9.66D-15 6.67D-09 XBig12= 4.33D-12 6.04D-07. 2 vectors produced by pass 7 Test12= 9.66D-15 6.67D-09 XBig12= 5.22D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 9.03D-16 Solved reduced A of dimension 96 with 15 vectors. Isotropic polarizability for W= 0.000000 20.46 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) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.64264 -24.64263 -24.64263 -14.42175 -6.84121 Alpha occ. eigenvalues -- -1.17341 -1.13250 -1.13250 -0.95960 -0.56435 Alpha occ. eigenvalues -- -0.56435 -0.54349 -0.48267 -0.46896 -0.46896 Alpha occ. eigenvalues -- -0.38057 -0.38057 -0.35939 -0.35939 -0.34968 Alpha occ. eigenvalues -- -0.33658 Alpha virt. eigenvalues -- 0.02444 0.09729 0.09729 0.23045 0.26577 Alpha virt. eigenvalues -- 0.27222 0.27222 0.46726 0.52087 0.52087 Alpha virt. eigenvalues -- 0.56373 0.66778 0.66778 0.71663 0.78849 Alpha virt. eigenvalues -- 0.78849 0.83747 1.10984 1.10984 1.13678 Alpha virt. eigenvalues -- 1.13678 1.15592 1.32444 1.33231 1.33231 Alpha virt. eigenvalues -- 1.35953 1.39087 1.39087 1.48325 1.51278 Alpha virt. eigenvalues -- 1.51278 1.61304 1.66406 1.66406 1.86227 Alpha virt. eigenvalues -- 1.86227 1.87590 1.87590 1.87760 1.95433 Alpha virt. eigenvalues -- 1.95433 1.97650 1.98724 2.00227 2.10195 Alpha virt. eigenvalues -- 2.18629 2.18629 2.19003 2.27951 2.27951 Alpha virt. eigenvalues -- 2.42697 2.42697 2.47427 2.72713 2.79168 Alpha virt. eigenvalues -- 2.79168 2.93155 2.93155 3.03441 3.03441 Alpha virt. eigenvalues -- 3.14337 3.28686 3.37717 3.37717 3.59527 Alpha virt. eigenvalues -- 4.13111 4.45899 4.45899 5.31080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.397100 -0.018666 -0.018666 0.000138 0.326996 0.000853 2 H -0.018666 0.397100 -0.018666 0.000138 0.326996 0.001388 3 H -0.018666 -0.018666 0.397100 0.000138 0.326996 0.000848 4 B 0.000138 0.000138 0.000138 3.117602 0.070115 0.379869 5 N 0.326996 0.326996 0.326996 0.070115 6.717724 -0.035786 6 F 0.000853 0.001388 0.000848 0.379869 -0.035786 9.009824 7 F 0.000848 0.000853 0.001388 0.379869 -0.035786 -0.021694 8 F 0.001388 0.000848 0.000853 0.379869 -0.035786 -0.021694 7 8 1 H 0.000848 0.001388 2 H 0.000853 0.000848 3 H 0.001388 0.000853 4 B 0.379869 0.379869 5 N -0.035786 -0.035786 6 F -0.021694 -0.021694 7 F 9.009824 -0.021694 8 F -0.021694 9.009824 Mulliken charges: 1 1 H 0.310010 2 H 0.310010 3 H 0.310010 4 B 0.672261 5 N -0.661468 6 F -0.313608 7 F -0.313608 8 F -0.313608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.672261 5 N 0.268563 6 F -0.313608 7 F -0.313608 8 F -0.313608 APT charges: 1 1 H 0.209755 2 H 0.209752 3 H 0.209755 4 B 1.723323 5 N -0.468696 6 F -0.627946 7 F -0.627958 8 F -0.627958 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 4 B 1.723323 5 N 0.160567 6 F -0.627946 7 F -0.627958 8 F -0.627958 Electronic spatial extent (au): = 356.7976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.9666 Tot= 5.9666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9931 YY= -27.9931 ZZ= -18.5032 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1633 YY= -3.1633 ZZ= 6.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -3.4929 ZZZ= 10.1325 XYY= -0.0020 XXY= 3.4929 XXZ= 3.9084 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.9084 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9944 YYYY= -101.9944 ZZZZ= -120.3250 XXXY= 0.0000 XXXZ= 0.0038 YYYX= 0.0000 YYYZ= -1.1935 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.9981 XXZZ= -35.2672 YYZZ= -35.2672 XXYZ= 1.1935 YYXZ= -0.0038 ZZXY= 0.0000 N-N= 1.903899421096D+02 E-N=-1.286440389634D+03 KE= 3.783892697789D+02 Exact polarizability: 20.229 0.000 20.230 0.000 0.000 20.928 Approx polarizability: 26.956 0.000 26.956 0.000 0.000 24.218 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 --- -3.1916 -3.1777 -0.0190 0.1133 0.1185 4.3847 Low frequencies --- 124.2504 263.9610 263.9618 Diagonal vibrational polarizability: 10.4299676 10.4297524 19.7477999 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 E E Frequencies -- 124.2503 263.9610 263.9617 Red. masses -- 1.0338 3.6815 3.6815 Frc consts -- 0.0094 0.1511 0.1511 IR Inten -- 0.0000 11.5557 11.5571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.50 0.00 0.40 0.01 0.41 0.01 0.41 -0.24 2 1 0.58 0.00 0.00 0.42 0.00 0.00 0.00 0.39 0.47 3 1 -0.29 0.50 0.00 0.40 -0.01 -0.41 -0.01 0.41 -0.24 4 5 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 -0.09 0.00 5 7 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.22 0.00 6 9 0.02 0.00 0.00 -0.11 0.00 0.00 0.00 -0.01 0.25 7 9 -0.01 0.02 0.00 -0.03 0.04 -0.22 0.04 -0.08 -0.12 8 9 -0.01 -0.02 0.00 -0.03 -0.04 0.22 -0.04 -0.08 -0.12 4 5 6 A E E Frequencies -- 420.7161 449.6454 449.6458 Red. masses -- 4.8132 7.5768 7.5768 Frc consts -- 0.5020 0.9026 0.9026 IR Inten -- 0.4661 0.4420 0.4415 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.49 0.20 0.01 0.49 -0.01 -0.21 0.29 2 1 0.00 0.01 0.49 0.21 0.00 0.00 0.00 -0.19 -0.57 3 1 -0.01 -0.01 0.49 0.20 -0.01 -0.49 0.01 -0.21 0.28 4 5 0.00 0.00 -0.08 -0.24 0.00 0.00 0.00 0.24 0.00 5 7 0.00 0.00 0.46 -0.02 0.00 0.00 0.00 0.02 0.00 6 9 0.00 -0.06 -0.12 0.37 0.00 0.00 0.00 0.29 -0.03 7 9 0.05 0.03 -0.12 -0.13 -0.29 -0.02 0.29 -0.21 0.01 8 9 -0.05 0.03 -0.12 -0.13 0.29 0.02 -0.29 -0.20 0.01 7 8 9 A E E Frequencies -- 662.5460 797.8151 797.8152 Red. masses -- 12.7974 1.5202 1.5202 Frc consts -- 3.3098 0.5701 0.5701 IR Inten -- 143.5507 3.6689 3.6701 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.18 -0.16 -0.03 -0.66 0.03 0.19 -0.38 2 1 0.00 -0.02 -0.18 -0.21 0.00 0.00 0.00 0.14 0.76 3 1 0.02 0.01 -0.18 -0.16 0.03 0.66 -0.03 0.19 -0.38 4 5 0.00 0.00 0.74 0.01 0.00 0.00 0.00 -0.01 0.00 5 7 0.00 0.00 -0.13 0.15 0.00 0.00 0.00 -0.15 0.00 6 9 0.00 -0.32 -0.10 0.02 0.00 0.00 0.00 0.08 -0.05 7 9 0.28 0.16 -0.10 -0.05 -0.04 -0.04 0.04 0.01 0.02 8 9 -0.28 0.16 -0.10 -0.05 0.04 0.04 -0.04 0.01 0.02 10 11 12 A E E Frequencies -- 884.3480 1301.8029 1301.8047 Red. masses -- 14.6731 8.8079 8.8079 Frc consts -- 6.7611 8.7945 8.7946 IR Inten -- 222.0187 340.5436 340.4988 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.05 0.10 0.04 0.34 0.04 0.16 -0.20 2 1 0.00 -0.03 0.05 0.18 0.00 0.00 0.00 0.08 0.40 3 1 0.02 0.01 0.05 0.10 -0.04 -0.34 -0.04 0.16 -0.20 4 5 0.00 0.00 0.72 0.78 0.00 0.00 0.00 0.78 0.00 5 7 0.00 0.00 0.09 -0.08 0.00 0.00 0.00 -0.08 0.00 6 9 0.00 0.36 -0.16 -0.04 0.00 0.00 0.00 -0.24 0.05 7 9 -0.31 -0.18 -0.16 -0.19 -0.09 -0.04 -0.09 -0.09 -0.03 8 9 0.31 -0.18 -0.16 -0.19 0.09 0.04 0.09 -0.09 -0.03 13 14 15 A E E Frequencies -- 1324.1794 1662.8543 1662.8547 Red. masses -- 1.2048 1.0564 1.0564 Frc consts -- 1.2447 1.7211 1.7211 IR Inten -- 209.0903 26.8802 26.8790 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.11 0.53 0.07 0.39 -0.25 0.39 0.52 0.14 2 1 0.00 0.21 0.53 0.75 0.00 0.00 0.00 -0.15 -0.29 3 1 -0.18 -0.11 0.53 0.07 -0.39 0.25 -0.39 0.52 0.14 4 5 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 5 7 0.00 0.00 -0.12 -0.06 0.00 0.00 0.00 -0.06 0.00 6 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 9 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 -- 3468.3182 3595.8309 3595.8309 Red. masses -- 1.0269 1.0925 1.0925 Frc consts -- 7.2778 8.3229 8.3229 IR Inten -- 12.3959 40.0979 40.0943 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 -0.27 -0.18 0.56 -0.33 -0.24 -0.35 0.19 0.15 2 1 0.00 0.55 -0.18 -0.01 0.02 -0.01 0.00 0.76 -0.28 3 1 -0.48 -0.27 -0.18 0.58 0.34 0.25 0.32 0.17 0.13 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 6 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 9 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 5 and mass 11.00931 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Atom 8 has atomic number 9 and mass 18.99840 Molecular mass: 85.03106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 371.32291 391.83163 391.83163 X 0.00000 0.81373 0.58124 Y 0.00000 -0.58124 0.81373 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.23326 0.22105 0.22105 Rotational constants (GHZ): 4.86030 4.60591 4.60591 Zero-point vibrational energy 137739.1 (Joules/Mol) 32.92044 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 178.77 379.78 379.78 605.32 646.94 (Kelvin) 646.94 953.25 1147.88 1147.88 1272.38 1873.00 1873.00 1905.20 2392.47 2392.47 4990.13 5173.59 5173.59 Zero-point correction= 0.052462 (Hartree/Particle) Thermal correction to Energy= 0.058118 Thermal correction to Enthalpy= 0.059062 Thermal correction to Gibbs Free Energy= 0.024663 Sum of electronic and zero-point Energies= -381.093298 Sum of electronic and thermal Energies= -381.087642 Sum of electronic and thermal Enthalpies= -381.086698 Sum of electronic and thermal Free Energies= -381.121096 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.469 18.765 72.397 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.235 Rotational 0.889 2.981 23.364 Vibrational 34.692 12.803 9.798 Vibration 1 0.610 1.929 3.033 Vibration 2 0.671 1.739 1.635 Vibration 3 0.671 1.739 1.635 Vibration 4 0.783 1.425 0.890 Vibration 5 0.809 1.362 0.797 Vibration 6 0.809 1.362 0.797 Q Log10(Q) Ln(Q) Total Bot 0.452533D-11 -11.344349 -26.121330 Total V=0 0.611603D+13 12.786470 29.441934 Vib (Bot) 0.515381D-23 -23.287871 -53.622306 Vib (Bot) 1 0.164308D+01 0.215658 0.496571 Vib (Bot) 2 0.734393D+00 -0.134072 -0.308711 Vib (Bot) 3 0.734390D+00 -0.134073 -0.308715 Vib (Bot) 4 0.417130D+00 -0.379729 -0.874358 Vib (Bot) 5 0.381493D+00 -0.418513 -0.963662 Vib (Bot) 6 0.381493D+00 -0.418514 -0.963663 Vib (V=0) 0.696542D+01 0.842947 1.940958 Vib (V=0) 1 0.221747D+01 0.345858 0.796367 Vib (V=0) 2 0.138844D+01 0.142528 0.328184 Vib (V=0) 3 0.138844D+01 0.142528 0.328182 Vib (V=0) 4 0.115115D+01 0.061132 0.140762 Vib (V=0) 5 0.112892D+01 0.052662 0.121259 Vib (V=0) 6 0.112892D+01 0.052662 0.121259 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308192D+08 7.488822 17.243649 Rotational 0.284905D+05 4.454701 10.257327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000440 -0.000001164 0.000000169 2 1 0.000001228 0.000000226 0.000000125 3 1 -0.000000788 0.000000963 0.000000169 4 5 0.000000000 0.000000116 0.000000013 5 7 0.000000000 0.000000002 -0.000000377 6 9 -0.000001698 -0.000000219 0.000000021 7 9 0.000000914 -0.000001433 -0.000000060 8 9 0.000000784 0.000001508 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000753 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 --- 0.00075 0.01272 0.01272 0.03191 0.06595 Eigenvalues --- 0.06595 0.13601 0.13601 0.17109 0.17110 Eigenvalues --- 0.19801 0.23108 0.48070 0.63936 0.79614 Eigenvalues --- 0.79614 1.00480 1.00480 Angle between quadratic step and forces= 67.91 degrees. ClnCor: largest displacement from symmetrization is 8.92D-07 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 7. TrRot= 0.000000 0.000000 -0.000001 -0.000065 0.000000 -0.000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.56192 0.00000 0.00000 -0.00052 -0.00040 -1.56232 Y1 0.90301 0.00000 0.00000 -0.00090 -0.00070 0.90231 Z1 3.46751 0.00000 0.00000 0.00000 0.00000 3.46752 X2 -0.00107 0.00000 0.00000 0.00104 0.00081 -0.00026 Y2 -1.80416 0.00000 0.00000 0.00000 0.00000 -1.80416 Z2 3.46751 0.00000 0.00000 0.00000 0.00000 3.46752 X3 1.56299 0.00000 0.00000 -0.00052 -0.00040 1.56258 Y3 0.90116 0.00000 0.00000 0.00090 0.00070 0.90185 Z3 3.46751 0.00000 0.00000 0.00000 0.00000 3.46752 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.43331 0.00000 0.00000 0.00000 0.00000 -0.43331 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 2.79667 0.00000 0.00000 0.00000 0.00000 2.79667 X6 0.00000 0.00000 0.00000 0.00025 0.00058 0.00058 Y6 2.51839 0.00000 0.00000 0.00000 0.00000 2.51839 Z6 -1.03010 0.00000 0.00000 0.00000 0.00000 -1.03010 X7 -2.18099 0.00000 0.00000 -0.00012 -0.00029 -2.18128 Y7 -1.25920 0.00000 0.00000 0.00022 0.00050 -1.25870 Z7 -1.03010 0.00000 0.00000 0.00000 0.00000 -1.03010 X8 2.18099 0.00000 0.00000 -0.00013 -0.00029 2.18070 Y8 -1.25920 0.00000 0.00000 -0.00022 -0.00050 -1.25970 Z8 -1.03010 0.00000 0.00000 0.00000 0.00000 -1.03010 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.266796D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 2 minutes 14.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 18 15:08:24 2014.