Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4804. 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-Oct-2014 ****************************************** %chk=H:\Year 3\3rdYearLab\ns_assoc_energy_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; ---------------- NH3BH3 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00123 H -1.09679 -0.47645 -0.82276 H -1.0968 -0.47431 0.824 H 1.24175 -1.17099 0.00153 H 1.24175 0.58417 -1.01486 H 1.24175 0.58681 1.01334 N -0.73127 0. 0. B 0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001234 2 1 0 -1.096793 -0.476450 -0.822764 3 1 0 -1.096795 -0.474312 0.823998 4 1 0 1.241745 -1.170986 0.001527 5 1 0 1.241752 0.584168 -1.014865 6 1 0 1.241753 0.586813 1.013338 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574996 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028205 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.233868 -1.125531 -0.886228 2 1 0 -0.755296 0.410592 -1.169548 3 1 0 0.856963 0.075255 -1.169126 4 1 0 0.283663 1.365030 0.984566 5 1 0 -1.059847 -0.113885 1.333007 6 1 0 0.925859 -0.526907 1.333532 7 7 0 -0.029381 -0.142168 -0.716712 8 5 0 0.037639 0.182124 0.918156 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684593 17.4992517 17.4992495 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 40.4349514785 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888660 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.85D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.23D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.97D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.24D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -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 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180590 2 H 0.180592 3 H 0.180592 4 H -0.235389 5 H -0.235390 6 H -0.235386 7 N -0.363333 8 B 0.527724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178441 8 B -0.178441 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2236 Y= -1.0819 Z= -5.4544 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5759 YY= -15.5952 ZZ= -16.0872 XY= -0.0042 XZ= -0.0210 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1769 YY= 0.1576 ZZ= -0.3344 XY= -0.0042 XZ= -0.0210 YZ= -0.1016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0759 YYY= -5.9021 ZZZ= -18.2441 XYY= -1.2052 XXY= -0.2981 XXZ= -8.2281 XZZ= -0.1095 YZZ= -0.5287 YYZ= -7.4499 XYZ= 0.1693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4847 YYYY= -36.5721 ZZZZ= -103.8972 XXXY= -0.4455 XXXZ= -1.8463 YYYX= -0.0039 YYYZ= -6.4032 ZZZX= -1.4057 ZZZY= -6.8035 XXYY= -12.1180 XXZZ= -22.7855 YYZZ= -23.7561 XXYZ= -2.8974 YYXZ= -0.0761 ZZXY= -0.2108 N-N= 4.043495147854D+01 E-N=-2.729564727286D+02 KE= 8.236638364915D+01 Exact polarizability: 24.108 -0.009 24.067 -0.046 -0.220 22.999 Approx polarizability: 31.236 -0.038 31.059 -0.193 -0.934 26.536 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0012 -0.0009 16.4527 17.2121 37.0875 Low frequencies --- 265.9053 632.1948 639.3044 Diagonal vibrational polarizability: 2.5507095 2.6405771 4.9284869 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 265.9052 632.1948 639.3044 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0364 3.5489 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.09 0.00 0.01 0.07 0.35 -0.10 -0.03 0.54 2 1 -0.30 -0.33 0.08 0.01 0.07 0.35 -0.13 -0.17 0.01 3 1 -0.14 0.42 -0.08 0.02 0.07 0.35 -0.12 -0.25 -0.45 4 1 0.36 -0.07 0.00 -0.02 -0.09 -0.27 -0.07 0.00 0.42 5 1 -0.12 0.34 -0.06 0.02 -0.05 -0.28 -0.07 -0.18 -0.35 6 1 -0.24 -0.27 0.06 -0.04 -0.03 -0.29 -0.10 -0.12 0.00 7 7 0.00 0.00 0.00 0.01 0.07 0.35 0.03 0.04 -0.01 8 5 0.00 0.00 0.00 -0.02 -0.09 -0.47 0.02 0.02 -0.01 4 5 6 A A A Frequencies -- 639.3836 1069.3132 1069.3532 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5477 40.5058 40.5050 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.06 -0.28 0.07 -0.03 -0.37 0.10 -0.01 0.26 2 1 -0.11 0.22 0.56 0.09 0.08 -0.06 0.03 -0.14 -0.43 3 1 -0.16 0.08 -0.33 0.06 0.15 0.38 0.07 -0.06 0.20 4 1 -0.13 0.03 -0.21 -0.08 0.09 0.51 -0.14 -0.02 -0.36 5 1 -0.11 0.05 -0.26 -0.03 -0.19 -0.55 -0.07 0.09 -0.28 6 1 -0.07 0.15 0.44 -0.11 -0.11 0.09 0.01 0.16 0.61 7 7 0.04 -0.03 0.00 -0.08 -0.07 0.02 -0.07 0.08 -0.01 8 5 0.02 -0.02 0.00 0.10 0.09 -0.02 0.09 -0.10 0.02 7 8 9 A A A Frequencies -- 1196.4363 1203.7603 1203.7732 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9058 0.9058 IR Inten -- 109.0398 3.5020 3.4982 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 0.02 4 1 -0.02 -0.06 0.57 0.68 -0.11 -0.12 0.27 -0.13 0.28 5 1 0.19 0.16 0.52 0.11 -0.62 -0.05 -0.25 0.35 -0.29 6 1 -0.11 0.22 0.52 -0.03 0.21 0.25 0.51 0.53 -0.16 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.02 -0.11 -0.06 0.04 -0.01 -0.04 -0.06 0.01 10 11 12 A A A Frequencies -- 1329.3236 1676.2321 1676.2420 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5412 27.5543 27.5513 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.10 0.56 -0.55 0.05 0.21 0.49 -0.17 0.23 2 1 -0.14 0.24 0.50 0.21 -0.03 -0.29 0.46 0.57 -0.07 3 1 0.22 0.17 0.50 -0.18 0.70 -0.05 -0.22 0.11 -0.29 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 7 7 0.00 -0.02 -0.11 0.03 -0.05 0.01 -0.05 -0.03 0.01 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3525 2530.2888 2530.2958 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2159 4.2159 IR Inten -- 67.2101 231.3347 231.3333 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.12 0.56 0.03 0.16 0.79 0.06 -0.02 -0.01 0.00 5 1 -0.52 -0.14 0.20 0.38 0.09 -0.15 0.63 0.18 -0.25 6 1 0.42 -0.34 0.20 -0.30 0.22 -0.14 0.51 -0.42 0.25 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 -0.01 -0.04 -0.02 -0.10 0.02 -0.10 0.02 0.00 16 17 18 A A A Frequencies -- 3462.6462 3579.5904 3579.6009 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2448 IR Inten -- 2.5089 27.9219 27.9238 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.56 0.07 0.10 0.54 0.09 -0.13 -0.57 -0.09 2 1 0.42 -0.32 0.23 0.16 -0.14 0.11 0.56 -0.42 0.34 3 1 -0.51 -0.13 0.23 0.69 0.17 -0.34 0.15 0.05 -0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 -0.01 -0.04 -0.07 -0.04 0.01 -0.04 0.07 -0.01 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 -- 24.56484 103.13248 103.13249 X 0.04018 0.00000 0.99919 Y 0.19441 0.98089 -0.00782 Z 0.98010 -0.19457 -0.03941 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46846 17.49925 17.49925 Zero-point vibrational energy 183949.7 (Joules/Mol) 43.96504 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.58 909.59 919.82 919.93 1538.50 (Kelvin) 1538.56 1721.40 1731.94 1731.96 1912.60 2411.72 2411.74 3554.28 3640.52 3640.53 4981.97 5150.23 5150.24 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= 0.046566 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= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381227D-21 -21.418817 -49.318648 Total V=0 0.642313D+11 10.807746 24.885756 Vib (Bot) 0.968369D-32 -32.013959 -73.714865 Vib (Bot) 1 0.728314D+00 -0.137681 -0.317023 Vib (V=0) 0.163156D+01 0.212604 0.489539 Vib (V=0) 1 0.138343D+01 0.140956 0.324563 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051671 -0.000098261 -0.000000066 2 1 0.000051618 0.000049659 0.000085501 3 1 0.000052172 0.000049307 -0.000085831 4 1 -0.000039769 0.000116177 -0.000000206 5 1 -0.000040274 -0.000057333 0.000099971 6 1 -0.000039949 -0.000057726 -0.000099487 7 7 -0.000055659 -0.000000903 0.000000182 8 5 0.000020191 -0.000000920 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116177 RMS 0.000059722 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 --- 0.00270 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12356 0.14023 Eigenvalues --- 0.14024 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61172 0.94707 0.94708 Angle between quadratic step and forces= 45.36 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00059 0.00058 -2.07207 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00015 1.79652 Z1 -0.00233 0.00000 0.00000 -0.00002 -0.00002 -0.00235 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y2 -0.90036 0.00005 0.00000 0.00007 0.00007 -0.90029 Z2 -1.55480 0.00009 0.00000 0.00014 0.00014 -1.55465 X3 -2.07264 0.00005 0.00000 0.00058 0.00057 -2.07207 Y3 -0.89632 0.00005 0.00000 0.00010 0.00010 -0.89622 Z3 1.55713 -0.00009 0.00000 -0.00013 -0.00013 1.55700 X4 2.34656 -0.00004 0.00000 -0.00050 -0.00051 2.34605 Y4 -2.21284 0.00012 0.00000 0.00051 0.00051 -2.21234 Z4 0.00289 0.00000 0.00000 -0.00001 -0.00001 0.00287 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34605 Y5 1.10392 -0.00006 0.00000 -0.00024 -0.00024 1.10368 Z5 -1.91782 0.00010 0.00000 0.00044 0.00044 -1.91737 X6 2.34657 -0.00004 0.00000 -0.00052 -0.00052 2.34605 Y6 1.10892 -0.00006 0.00000 -0.00027 -0.00027 1.10865 Z6 1.91493 -0.00010 0.00000 -0.00043 -0.00043 1.91451 X7 -1.38189 -0.00006 0.00000 0.00028 0.00027 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.740716D-07 Optimization completed. -- Stationary point found. 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 14:14:14 2014.