Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3548. 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 03-Mar-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ll5112\Desktop\3rdyearlab\NH3BH3\change symmetry\LL_NH 3BH3_OPT_C3V_frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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; -------------------- NH3BH3_OPT_frequency -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0141 -0.58549 -1.24176 H 0. 1.17098 -1.24176 H 1.0141 -0.58549 -1.24176 H 0.82338 0.47538 1.09679 H -0.82338 0.47538 1.09679 H 0. -0.95076 1.09679 B 0. 0. -0.9368 N 0. 0. 0.73127 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 -1.014101 -0.585491 -1.241757 2 1 0 0.000000 1.170983 -1.241757 3 1 0 1.014101 -0.585491 -1.241757 4 1 0 0.823384 0.475381 1.096789 5 1 0 -0.823384 0.475381 1.096789 6 1 0 0.000000 -0.950762 1.096789 7 5 0 0.000000 0.000000 -0.936799 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157626 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157626 1.646769 0.000000 6 H 2.575000 3.157626 2.575000 1.646769 1.646769 7 B 1.210042 1.210042 1.210042 2.244868 2.244868 8 N 2.294345 2.294345 2.294345 1.018606 1.018606 6 7 8 6 H 0.000000 7 B 2.244867 0.000000 8 N 1.018605 1.668064 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 -1.170983 -1.241755 2 1 0 -1.014101 0.585491 -1.241755 3 1 0 1.014101 0.585491 -1.241755 4 1 0 0.000000 0.950762 1.096792 5 1 0 -0.823384 -0.475381 1.096792 6 1 0 0.823384 -0.475381 1.096792 7 5 0 0.000000 0.000000 -0.936797 8 7 0 0.000000 0.000000 0.731267 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684214 17.4992977 17.4992977 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 40.4349688727 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-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) = -83.2246889138 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 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= 7.00D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95654 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18091 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72445 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40166 3.40166 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766714 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766714 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418969 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418969 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582093 0.182850 8 N 0.182850 6.475919 Mulliken charges: 1 1 H -0.116957 2 H -0.116957 3 H -0.116957 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035634 8 N -0.591584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315238 8 N 0.315238 APT charges: 1 1 H -0.235384 2 H -0.235386 3 H -0.235386 4 H 0.180593 5 H 0.180593 6 H 0.180593 7 B 0.527712 8 N -0.363334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178442 8 N 0.178446 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5918 ZZZ= 18.3935 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7230 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043496887273D+01 E-N=-2.729565006742D+02 KE= 8.236637821641D+01 Symmetry A' KE= 7.822409790630D+01 Symmetry A" KE= 4.142280310107D+00 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 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 --- -0.0251 -0.0033 -0.0010 17.1308 17.1334 37.1684 Low frequencies --- 265.7947 632.2135 639.3527 Diagonal vibrational polarizability: 2.5467674 2.5467707 5.0259124 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 -- 265.7947 632.2135 639.3527 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0419 1.1778 0.2517 IR Inten -- 0.0000 14.0329 3.5494 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 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.05 0.00 0.00 4 5 6 E E E Frequencies -- 639.3530 1069.3498 1069.3499 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5501 40.5047 40.5039 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 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 8 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 7 8 9 A1 E E Frequencies -- 1196.4663 1203.7733 1203.7734 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0485 3.4981 3.4983 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 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -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 A1 E E Frequencies -- 1329.3191 1676.2188 1676.2188 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5371 27.5521 27.5517 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 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2470.3362 2530.2793 2530.2796 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2158 IR Inten -- 67.2114 231.3299 231.3240 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.02 0.00 0.00 0.00 0.78 0.21 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 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 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 A1 E E Frequencies -- 3462.6452 3579.5930 3579.5930 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2447 IR Inten -- 2.5093 27.9237 27.9242 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 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 0.00 -0.08 0.00 -0.08 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 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 -- 24.56486 103.13221 103.13221 X 0.00000 0.94852 -0.31672 Y 0.00000 0.31672 0.94852 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46842 17.49930 17.49930 Zero-point vibrational energy 183949.2 (Joules/Mol) 43.96492 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.42 909.61 919.88 919.89 1538.55 (Kelvin) 1538.55 1721.45 1731.96 1731.96 1912.59 2411.70 2411.70 3554.26 3640.50 3640.50 4981.97 5150.23 5150.23 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.597 6.045 3.095 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.127127D-21 -21.895764 -50.416859 Total V=0 0.214145D+11 10.330709 23.787336 Vib (Bot) 0.968760D-32 -32.013784 -73.714461 Vib (Bot) 1 0.728657D+00 -0.137477 -0.316552 Vib (V=0) 0.163188D+01 0.212689 0.489734 Vib (V=0) 1 0.138371D+01 0.141045 0.324767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000099701 0.000057562 0.000040745 2 1 0.000000000 -0.000115125 0.000040745 3 1 -0.000099701 0.000057562 0.000040745 4 1 -0.000086624 -0.000050012 -0.000051750 5 1 0.000086624 -0.000050012 -0.000051750 6 1 0.000000000 0.000100024 -0.000051750 7 5 0.000000000 0.000000000 -0.000022953 8 7 0.000000000 0.000000000 0.000055969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115125 RMS 0.000060017 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 0.04247 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61172 0.94707 0.94707 Angle between quadratic step and forces= 45.49 degrees. ClnCor: largest displacement from symmetrization is 1.25D-09 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.02D-16 for atom 1. TrRot= 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91637 0.00010 0.00000 0.00043 0.00043 -1.91594 Y1 -1.10642 0.00006 0.00000 0.00025 0.00025 -1.10617 Z1 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34606 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.21284 -0.00012 0.00000 -0.00050 -0.00050 2.21234 Z2 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34606 X3 1.91637 -0.00010 0.00000 -0.00043 -0.00043 1.91594 Y3 -1.10642 0.00006 0.00000 0.00025 0.00025 -1.10617 Z3 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34606 X4 1.55597 -0.00009 0.00000 -0.00014 -0.00014 1.55583 Y4 0.89834 -0.00005 0.00000 -0.00008 -0.00008 0.89826 Z4 2.07263 -0.00005 0.00000 -0.00057 -0.00057 2.07206 X5 -1.55597 0.00009 0.00000 0.00014 0.00014 -1.55583 Y5 0.89834 -0.00005 0.00000 -0.00008 -0.00008 0.89826 Z5 2.07263 -0.00005 0.00000 -0.00057 -0.00057 2.07206 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.79668 0.00010 0.00000 0.00016 0.00016 -1.79652 Z6 2.07263 -0.00005 0.00000 -0.00057 -0.00057 2.07206 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 -1.77029 -0.00002 0.00000 0.00040 0.00040 -1.76989 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 1.38189 0.00006 0.00000 -0.00028 -0.00027 1.38162 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.739820D-07 Optimization completed. -- Stationary point found. 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0.00009970,-0.00005756,-0.00004074,0.,0.00011512,-0.00004074,0.0000997 0,-0.00005756,-0.00004074,0.00008662,0.00005001,0.00005175,-0.00008662 ,0.00005001,0.00005175,0.,-0.00010002,0.00005175,0.,0.,0.00002295,0.,0 .,-0.00005597|||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 03 16:23:17 2015.