Entering Link 1 = C:\G09W\l1.exe PID= 4892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrc10\3rdyearlab\NH3BH3_frequency_631G_dp.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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 ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. -0.9371 H -0.37045 -1.11054 -1.24164 H -0.77653 0.87609 -1.24164 N 0. 0. 0.73145 H -0.93131 -0.1908 1.09677 H 0.6309 -0.71114 1.09677 H 0.30042 0.90194 1.09677 H 1.14698 0.23445 -1.24164 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 5 0 0.000000 0.000000 -0.937102 2 1 0 -0.370448 -1.110535 -1.241642 3 1 0 -0.776528 0.876085 -1.241642 4 7 0 0.000000 0.000000 0.731446 5 1 0 -0.931313 -0.190802 1.096772 6 1 0 0.630896 -0.711140 1.096772 7 1 0 0.300417 0.901942 1.096772 8 1 0 1.146976 0.234450 -1.241642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209655 0.000000 3 H 1.209655 2.027698 0.000000 4 N 1.668548 2.294253 2.294253 0.000000 5 H 2.245082 2.574618 2.574954 1.018436 0.000000 6 H 2.245082 2.574954 3.157262 1.018437 1.646587 7 H 2.245082 3.157262 2.574618 1.018436 1.646587 8 H 1.209655 2.027698 2.027699 2.294253 3.157262 6 7 8 6 H 0.000000 7 H 1.646587 0.000000 8 H 2.574618 2.574954 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.937102 2 1 0 1.110535 -0.370448 -1.241642 3 1 0 -0.876085 -0.776528 -1.241642 4 7 0 0.000000 0.000000 0.731446 5 1 0 0.190802 -0.931313 1.096772 6 1 0 0.711140 0.630896 1.096772 7 1 0 -0.901942 0.300417 1.096772 8 1 0 -0.234450 1.146976 -1.241642 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4968902 17.4946754 17.4946754 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4359772169 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246883966 A.U. after 11 cycles Convg = 0.5064D-08 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2497859. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 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= 2.36D-01 1.50D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.46D-03 1.54D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 5.97D-06 6.29D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.86D-09 2.65D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.63D-12 5.73D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.35D-15 1.10D-08. Inverted reduced A of dimension 87 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54785 -0.54785 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66865 0.78877 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99963 Alpha virt. eigenvalues -- 1.18500 1.18500 1.44147 1.54894 1.54894 Alpha virt. eigenvalues -- 1.66067 1.76102 1.76102 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27053 2.27053 2.29434 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44801 2.69205 2.69205 Alpha virt. eigenvalues -- 2.72453 2.90686 2.90686 3.04097 3.16396 Alpha virt. eigenvalues -- 3.21933 3.21933 3.40198 3.40198 3.63685 Alpha virt. eigenvalues -- 4.11348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581960 0.417397 0.417397 0.182716 -0.017516 -0.017516 2 H 0.417397 0.766617 -0.020047 -0.027545 -0.001438 -0.001434 3 H 0.417397 -0.020047 0.766617 -0.027545 -0.001434 0.003398 4 N 0.182716 -0.027545 -0.027545 6.476071 0.338531 0.338531 5 H -0.017516 -0.001438 -0.001434 0.338531 0.418918 -0.021356 6 H -0.017516 -0.001434 0.003398 0.338531 -0.021356 0.418918 7 H -0.017516 0.003398 -0.001438 0.338531 -0.021356 -0.021356 8 H 0.417397 -0.020047 -0.020047 -0.027545 0.003398 -0.001438 7 8 1 B -0.017516 0.417397 2 H 0.003398 -0.020047 3 H -0.001438 -0.020047 4 N 0.338531 -0.027545 5 H -0.021356 0.003398 6 H -0.021356 -0.001438 7 H 0.418918 -0.001434 8 H -0.001434 0.766617 Mulliken atomic charges: 1 1 B 0.035682 2 H -0.116900 3 H -0.116900 4 N -0.591743 5 H 0.302253 6 H 0.302253 7 H 0.302253 8 H -0.116900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315017 4 N 0.315017 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.527753 2 H -0.235321 3 H -0.235310 4 N -0.363784 5 H 0.180656 6 H 0.180659 7 H 0.180659 8 H -0.235325 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B -0.178202 2 H 0.000000 3 H 0.000000 4 N 0.178189 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= -0.00001 Electronic spatial extent (au): = 117.9527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9059 YYY= -1.3077 ZZZ= 18.3851 XYY= 0.9059 XXY= 1.3077 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2802 YYYY= -34.2802 ZZZZ= -106.7279 XXXY= 0.0000 XXXZ= -0.4473 YYYX= 0.0000 YYYZ= -0.6441 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4267 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= 0.6441 YYXZ= 0.4473 ZZXY= 0.0000 N-N= 4.043597721685D+01 E-N=-2.729601218761D+02 KE= 8.236796037226D+01 Exact polarizability: 24.101 -0.001 24.101 0.000 0.000 22.949 Approx polarizability: 31.229 0.000 31.229 0.000 0.000 26.335 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 --- -31.1375 -0.2974 -0.0606 0.0694 10.7195 10.8466 Low frequencies --- 260.9068 631.3021 637.4558 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A E Frequencies -- 260.9066 631.3021 637.4558 Red. masses -- 1.0078 5.0048 1.0452 Frc consts -- 0.0404 1.1752 0.2502 IR Inten -- 0.0000 14.1104 3.5519 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 0.02 -0.02 0.00 2 1 0.12 0.35 0.00 -0.03 0.01 0.29 -0.06 0.11 -0.38 3 1 0.24 -0.27 0.00 0.02 0.02 0.29 -0.10 0.12 -0.02 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.03 -0.04 0.00 5 1 -0.44 -0.09 0.00 0.00 0.00 -0.36 -0.13 0.13 0.52 6 1 0.30 -0.34 0.00 0.00 0.00 -0.36 -0.13 0.16 -0.03 7 1 0.14 0.43 0.00 0.00 0.00 -0.36 -0.10 0.16 -0.49 8 1 -0.36 -0.07 0.00 0.01 -0.03 0.29 -0.09 0.08 0.41 4 5 6 E E E Frequencies -- 637.4577 1068.6756 1068.6760 Red. masses -- 1.0452 1.3340 1.3340 Frc consts -- 0.2502 0.8976 0.8976 IR Inten -- 3.5555 40.4507 40.4523 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 0.02 0.00 0.01 0.13 0.00 0.13 -0.01 0.00 2 1 -0.10 -0.10 -0.25 -0.04 -0.16 0.16 -0.05 -0.03 -0.61 3 1 -0.09 -0.07 0.46 0.06 -0.11 0.45 -0.10 0.07 0.44 4 7 0.04 0.03 0.00 -0.01 -0.10 0.00 -0.10 0.01 0.00 5 1 -0.17 -0.12 -0.27 0.02 0.07 0.43 0.12 0.01 -0.12 6 1 -0.14 -0.11 0.59 -0.02 0.10 -0.32 0.10 -0.04 -0.32 7 1 -0.15 -0.14 -0.32 0.02 0.12 -0.11 0.07 0.01 0.43 8 1 -0.12 -0.08 -0.21 -0.04 -0.05 -0.61 -0.16 -0.02 0.16 7 8 9 A E E Frequencies -- 1195.9031 1203.3179 1203.3190 Red. masses -- 1.1449 1.0610 1.0610 Frc consts -- 0.9648 0.9051 0.9051 IR Inten -- 109.3518 3.4930 3.4931 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 0.07 0.00 0.00 0.00 -0.07 0.00 2 1 0.16 -0.05 0.55 0.04 -0.28 0.26 0.27 0.66 0.10 3 1 -0.13 -0.12 0.55 -0.25 0.43 -0.22 -0.45 0.37 0.18 4 7 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.02 6 1 0.00 0.00 -0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 7 1 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.02 -0.01 8 1 -0.03 0.17 0.55 -0.72 -0.17 -0.05 0.16 -0.10 -0.28 10 11 12 A E E Frequencies -- 1328.1791 1675.6772 1675.6777 Red. masses -- 1.1792 1.0556 1.0556 Frc consts -- 1.2256 1.7463 1.7463 IR Inten -- 113.5048 27.5873 27.5881 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 3 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 4 7 0.00 0.00 0.11 -0.06 0.02 0.00 0.02 0.06 0.00 5 1 0.04 -0.21 -0.53 0.62 0.20 0.14 -0.39 0.05 0.25 6 1 0.16 0.14 -0.53 0.37 -0.53 0.14 0.34 -0.19 -0.25 7 1 -0.20 0.07 -0.53 -0.14 0.05 -0.29 -0.24 -0.71 0.00 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 13 14 15 A E E Frequencies -- 2472.6503 2532.9495 2532.9504 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6808 4.2248 4.2248 IR Inten -- 67.1081 231.2048 231.1972 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.00 0.10 0.00 0.10 0.00 0.00 2 1 0.53 -0.18 -0.15 0.21 -0.05 -0.06 -0.71 0.24 0.21 3 1 -0.42 -0.37 -0.15 -0.41 -0.35 -0.15 -0.41 -0.38 -0.15 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.11 0.55 -0.15 0.16 -0.74 0.21 -0.02 0.19 -0.05 16 17 18 A E E Frequencies -- 3464.2484 3581.3265 3581.3275 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2617 8.2528 8.2528 IR Inten -- 2.5329 27.9643 27.9665 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.04 0.04 0.07 0.00 0.07 -0.04 0.00 5 1 -0.11 0.54 -0.18 0.13 -0.57 0.22 -0.09 0.48 -0.18 6 1 -0.41 -0.36 -0.18 -0.54 -0.47 -0.27 -0.18 -0.18 -0.10 7 1 0.52 -0.17 -0.18 -0.12 0.06 0.05 -0.71 0.23 0.28 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55534 103.15946 103.15946 X 0.00000 -0.55470 0.83205 Y 0.00000 0.83205 0.55470 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52729 0.83961 0.83961 Rotational constants (GHZ): 73.49689 17.49468 17.49468 Zero-point vibrational energy 183937.8 (Joules/Mol) 43.96219 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 375.39 908.30 917.16 917.16 1537.58 (Kelvin) 1537.58 1720.64 1731.30 1731.31 1910.95 2410.92 2410.92 3557.59 3644.34 3644.35 4984.27 5152.72 5152.73 Zero-point correction= 0.070058 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.047589 Sum of electronic and zero-point Energies= -83.154630 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.028 57.381 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.601 6.066 3.135 Vibration 1 0.669 1.744 1.656 Q Log10(Q) Ln(Q) Total Bot 0.129054D-21 -21.889228 -50.401811 Total V=0 0.216393D+11 10.335243 23.797777 Vib (Bot) 0.983379D-32 -32.007279 -73.699483 Vib (Bot) 1 0.744117D+00 -0.128359 -0.295557 Vib (V=0) 0.164889D+01 0.217193 0.500104 Vib (V=0) 1 0.139650D+01 0.145041 0.333968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192889D+04 3.285307 7.564699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000213164 2 1 -0.000009764 -0.000042685 -0.000015844 3 1 -0.000032084 0.000029798 -0.000015844 4 7 0.000000000 0.000000000 -0.000165664 5 1 -0.000016996 -0.000005053 0.000000010 6 1 0.000012874 -0.000012192 0.000000010 7 1 0.000004122 0.000017246 0.000000010 8 1 0.000041848 0.000012886 -0.000015844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213164 RMS 0.000057855 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 --- 0.00260 0.01749 0.01750 0.04240 0.05829 Eigenvalues --- 0.05829 0.08902 0.08902 0.12347 0.14017 Eigenvalues --- 0.14017 0.19785 0.30433 0.50899 0.50900 Eigenvalues --- 0.61198 0.94792 0.94793 Angle between quadratic step and forces= 53.97 degrees. ClnCor: largest displacement from symmetrization is 5.84D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.48D-16 for atom 8. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.77087 0.00021 0.00000 0.00103 0.00106 -1.76980 X2 -0.70005 -0.00001 0.00000 0.00032 0.00032 -0.69973 Y2 -2.09861 -0.00004 0.00000 -0.00019 -0.00019 -2.09880 Z2 -2.34636 -0.00002 0.00000 0.00034 0.00037 -2.34599 X3 -1.46742 -0.00003 0.00000 -0.00032 -0.00032 -1.46775 Y3 1.65556 0.00003 0.00000 -0.00018 -0.00018 1.65538 Z3 -2.34636 -0.00002 0.00000 0.00034 0.00037 -2.34599 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 1.38223 -0.00017 0.00000 -0.00064 -0.00061 1.38163 X5 -1.75993 -0.00002 0.00000 -0.00012 -0.00012 -1.76004 Y5 -0.36056 -0.00001 0.00000 0.00043 0.00043 -0.36013 Z5 2.07260 0.00000 0.00000 -0.00055 -0.00053 2.07207 X6 1.19222 0.00001 0.00000 -0.00032 -0.00032 1.19190 Y6 -1.34386 -0.00001 0.00000 -0.00032 -0.00032 -1.34418 Z6 2.07260 0.00000 0.00000 -0.00055 -0.00053 2.07207 X7 0.56771 0.00000 0.00000 0.00043 0.00043 0.56814 Y7 1.70442 0.00002 0.00000 -0.00011 -0.00011 1.70431 Z7 2.07260 0.00000 0.00000 -0.00055 -0.00053 2.07207 X8 2.16747 0.00004 0.00000 0.00000 0.00000 2.16747 Y8 0.44305 0.00001 0.00000 0.00037 0.00037 0.44342 Z8 -2.34636 -0.00002 0.00000 0.00034 0.00037 -2.34599 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.617610D-07 Optimization completed. -- Stationary point found. 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 14:49:16 2013.