Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5396. 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 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\3rdyearlab\NH3BH3_opt_631G_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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_631G --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 1.1153 0.35593 H -1.24148 -0.2494 -1.14385 H -1.24148 -0.8659 0.78791 H 1.0965 -0.90567 -0.28903 H 1.09651 0.70314 -0.63982 H 1.09651 0.20252 0.92885 B -0.93659 0. 0. N 0.73112 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 -1.241476 1.115300 0.355933 2 1 0 -1.241479 -0.249402 -1.143845 3 1 0 -1.241479 -0.865897 0.787912 4 1 0 1.096503 -0.905671 -0.289034 5 1 0 1.096509 0.703143 -0.639816 6 1 0 1.096510 0.202524 0.928847 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027744 2.027745 0.000000 4 H 3.156969 2.574403 2.574404 0.000000 5 H 2.574405 2.574408 3.156973 1.646612 0.000000 6 H 2.574407 3.156974 2.574408 1.646612 1.646610 7 B 1.209767 1.209769 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 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 0.331353 1.094797 1.266282 2 1 0 -1.137307 -0.303001 1.235547 3 1 0 0.807845 -0.875662 1.221661 4 1 0 -0.269118 -0.887032 -1.116623 5 1 0 -0.656047 0.713063 -1.080393 6 1 0 0.923493 0.248038 -1.091670 7 5 0 0.000475 -0.021089 0.936352 8 7 0 -0.000371 0.016463 -0.730937 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939932 17.5068095 17.5068082 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 40.4427108948 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= 8.40D-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-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) = -83.2246890758 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 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 1.88D+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= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.11D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.29D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 123 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766686 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418943 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338532 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338532 7 B 3.582083 0.182972 8 N 0.182972 6.475573 Mulliken charges: 1 1 H -0.116949 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035462 8 N -0.591429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 APT charges: 1 1 H -0.235332 2 H -0.235333 3 H -0.235328 4 H 0.180652 5 H 0.180650 6 H 0.180651 7 B 0.527376 8 N -0.363335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178618 8 N 0.178618 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0028 Y= 0.1253 Z= -5.5632 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5738 ZZ= -16.1081 XY= 0.0000 XZ= -0.0003 YZ= 0.0120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1780 ZZ= -0.3563 XY= 0.0000 XZ= -0.0003 YZ= 0.0120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1929 YYY= -0.4911 ZZZ= -18.3838 XYY= -1.2087 XXY= 1.2216 XXZ= -8.0813 XZZ= -0.0017 YZZ= 0.0485 YYZ= -8.1239 XYZ= -0.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2859 YYYY= -34.3675 ZZZZ= -106.6395 XXXY= 0.0130 XXXZ= -0.6118 YYYX= -0.0394 YYYZ= 1.3268 ZZZX= -0.0174 ZZZY= 0.8142 XXYY= -11.4107 XXZZ= -23.5303 YYZZ= -23.4915 XXYZ= -0.2392 YYXZ= 0.5863 ZZXY= 0.0274 N-N= 4.044271089479D+01 E-N=-2.729731588656D+02 KE= 8.236809011625D+01 Exact polarizability: 24.102 0.000 24.101 -0.001 0.026 22.945 Approx polarizability: 31.233 0.000 31.230 -0.002 0.110 26.334 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 --- -2.6405 -1.6489 -0.0014 -0.0009 0.0007 4.0744 Low frequencies --- 263.4621 632.9593 638.4302 Diagonal vibrational polarizability: 2.5456958 2.5469191 5.0224959 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 -- 263.4621 632.9593 638.4302 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0115 3.5479 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.10 0.00 0.01 0.02 0.29 -0.13 0.08 -0.17 2 1 0.09 -0.35 -0.01 -0.03 -0.01 0.29 -0.09 0.11 -0.28 3 1 0.26 0.25 0.01 0.02 -0.03 0.29 -0.09 0.05 0.46 4 1 -0.43 0.13 0.00 0.00 0.01 -0.36 -0.17 0.12 -0.22 5 1 0.32 0.31 0.01 0.00 0.01 -0.36 -0.14 0.09 0.58 6 1 0.11 -0.44 -0.01 0.00 0.01 -0.36 -0.14 0.15 -0.36 7 5 0.00 0.00 0.00 0.00 -0.01 0.48 0.02 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 0.04 -0.03 0.00 4 5 6 A A A Frequencies -- 638.4594 1069.1639 1069.1770 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5470 40.5073 40.5099 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.09 0.42 -0.16 0.05 -0.05 -0.02 -0.05 0.63 2 1 -0.06 -0.10 -0.36 -0.05 0.10 -0.52 0.01 -0.13 -0.36 3 1 -0.10 -0.11 -0.06 -0.08 -0.04 0.57 -0.10 -0.11 -0.27 4 1 -0.12 -0.14 0.54 0.12 -0.04 0.03 0.03 0.07 -0.44 5 1 -0.14 -0.16 -0.08 0.08 0.00 -0.40 0.06 0.10 0.19 6 1 -0.10 -0.15 -0.47 0.07 -0.07 0.37 0.01 0.11 0.26 7 5 0.02 0.02 0.00 0.13 -0.05 0.00 0.05 0.13 0.00 8 7 0.03 0.04 0.00 -0.10 0.04 0.00 -0.04 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.1976 1203.5371 1203.5558 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9697 3.4687 3.4671 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.18 0.54 0.68 -0.15 -0.11 0.23 -0.20 0.26 2 1 0.17 0.03 0.55 0.06 -0.59 -0.19 -0.21 0.43 -0.21 3 1 -0.12 0.11 0.55 -0.01 0.16 0.28 0.55 0.50 -0.03 4 1 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 0.02 7 5 0.00 0.00 -0.11 -0.06 0.04 0.00 -0.04 -0.06 0.00 8 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7968 1676.0453 1676.0564 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6122 27.5660 27.5657 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 2 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 4 1 -0.06 -0.22 0.53 0.54 -0.04 -0.20 0.48 -0.26 0.20 5 1 -0.15 0.14 0.54 -0.24 -0.04 0.28 0.50 0.52 0.09 6 1 0.21 0.04 0.53 0.13 -0.71 -0.09 -0.19 0.16 -0.27 7 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 -0.03 0.05 0.00 -0.05 -0.03 0.00 13 14 15 A A A Frequencies -- 2471.9722 2532.0616 2532.0857 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2012 231.2545 231.2518 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.53 -0.16 0.05 0.21 0.06 0.22 0.72 0.22 2 1 0.54 0.13 -0.15 0.74 0.19 -0.20 0.19 0.03 -0.05 3 1 -0.38 0.41 -0.14 0.37 -0.40 0.14 -0.40 0.40 -0.15 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.00 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 A A A Frequencies -- 3464.1062 3581.1424 3581.1487 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5108 27.9542 27.9545 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 0.00 0.00 0.00 4 1 0.15 0.52 0.19 0.18 0.58 0.24 0.12 0.44 0.18 5 1 0.38 -0.40 0.17 -0.49 0.51 -0.25 0.20 -0.23 0.11 6 1 -0.53 -0.13 0.18 -0.09 -0.04 0.03 0.74 0.18 -0.28 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 0.03 -0.08 0.00 -0.08 -0.03 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 -- 24.55631 103.08796 103.08796 X 0.00051 0.00000 1.00000 Y -0.02252 0.99975 0.00001 Z 0.99975 0.02252 -0.00051 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49399 17.50681 17.50681 Zero-point vibrational energy 183975.8 (Joules/Mol) 43.97128 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.06 910.69 918.56 918.60 1538.29 (Kelvin) 1538.31 1721.06 1731.62 1731.65 1911.84 2411.45 2411.47 3556.61 3643.07 3643.10 4984.07 5152.46 5152.47 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378827D-21 -21.421559 -49.324962 Total V=0 0.645022D+11 10.809575 24.889965 Vib (Bot) 0.962857D-32 -32.016438 -73.720573 Vib (Bot) 1 0.735966D+00 -0.133142 -0.306571 Vib (V=0) 0.163944D+01 0.214695 0.494354 Vib (V=0) 1 0.138975D+01 0.142935 0.329120 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000918 0.000001235 0.000000216 2 1 -0.000000505 0.000000001 -0.000000693 3 1 -0.000000438 -0.000000113 0.000000143 4 1 -0.000001391 -0.000000139 0.000000197 5 1 -0.000001645 0.000000603 -0.000000632 6 1 -0.000001523 0.000000154 0.000001515 7 5 0.000003668 -0.000000849 0.000000416 8 7 0.000002753 -0.000000893 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001251 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 --- 0.00265 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14022 Eigenvalues --- 0.14022 0.19816 0.30462 0.50868 0.50869 Eigenvalues --- 0.61219 0.94785 0.94786 Angle between quadratic step and forces= 46.60 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -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 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 Y1 2.10761 0.00000 0.00000 0.00000 0.00000 2.10761 Z1 0.67262 0.00000 0.00000 0.00000 0.00000 0.67262 X2 -2.34606 0.00000 0.00000 0.00000 0.00001 -2.34605 Y2 -0.47130 0.00000 0.00000 0.00001 0.00001 -0.47129 Z2 -2.16155 0.00000 0.00000 0.00000 0.00000 -2.16155 X3 -2.34606 0.00000 0.00000 0.00000 0.00001 -2.34605 Y3 -1.63631 0.00000 0.00000 0.00000 0.00000 -1.63631 Z3 1.48894 0.00000 0.00000 0.00000 0.00000 1.48894 X4 2.07209 0.00000 0.00000 -0.00001 -0.00001 2.07208 Y4 -1.71147 0.00000 0.00000 -0.00001 -0.00001 -1.71148 Z4 -0.54620 0.00000 0.00000 0.00000 0.00000 -0.54619 X5 2.07210 0.00000 0.00000 -0.00003 -0.00002 2.07208 Y5 1.32875 0.00000 0.00000 0.00000 0.00000 1.32875 Z5 -1.20908 0.00000 0.00000 -0.00001 -0.00001 -1.20909 X6 2.07210 0.00000 0.00000 -0.00003 -0.00003 2.07208 Y6 0.38271 0.00000 0.00000 0.00001 0.00001 0.38272 Z6 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 X7 -1.76990 0.00000 0.00000 0.00002 0.00002 -1.76987 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 1.38162 0.00000 0.00000 0.00000 0.00001 1.38163 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 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.106803D-10 Optimization completed. -- Stationary point found. 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45,0.00000457,0.71417449||0.00000092,-0.00000123,-0.00000022,0.0000005 0,0.,0.00000069,0.00000044,0.00000011,-0.00000014,0.00000139,0.0000001 4,-0.00000020,0.00000164,-0.00000060,0.00000063,0.00000152,-0.00000015 ,-0.00000151,-0.00000367,0.00000085,-0.00000042,-0.00000275,0.00000089 ,0.00000116|||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 14:32:57 2014.