Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3032. 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 12-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3 BH3_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 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.24148 -1.12821 -0.31261 H 1.24148 0.83483 -0.82076 H 1.24148 0.29338 1.13336 H -1.09649 0.91616 0.25385 H -1.09649 -0.23824 -0.92034 H -1.09649 -0.67792 0.66649 N -0.73113 0. 0. B 0.93659 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 1.241479 -1.128210 -0.312605 2 1 0 1.241479 0.834830 -0.820756 3 1 0 1.241481 0.293381 1.133360 4 1 0 -1.096490 0.916159 0.253854 5 1 0 -1.096492 -0.238237 -0.920343 6 1 0 -1.096492 -0.677922 0.666491 7 7 0 -0.731129 0.000000 0.000000 8 5 0 0.936587 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027742 2.027742 0.000000 4 H 3.156964 2.574393 2.574392 0.000000 5 H 2.574394 2.574393 3.156966 1.646623 0.000000 6 H 2.574392 3.156965 2.574396 1.646622 1.646622 7 N 2.293853 2.293853 2.293854 1.018468 1.018469 8 B 1.209768 1.209769 1.209768 2.244369 2.244370 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244370 1.667716 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 -0.270362 1.182450 1.200236 2 1 0 -0.848559 -0.759837 1.270609 3 1 0 1.123710 -0.289182 1.251201 4 1 0 0.219437 -0.963370 -1.062941 5 1 0 -0.912620 0.231662 -1.104328 6 1 0 0.688955 0.613859 -1.120090 7 7 0 -0.000940 -0.026193 -0.730659 8 5 0 0.001204 0.033554 0.935985 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936883 17.5068074 17.5068054 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 40.4427146611 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) = -83.2246890928 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 1.24D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 6.72D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.27D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.35D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 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 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 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 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -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 0.766685 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418938 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418938 7 N -0.027571 -0.027571 -0.027570 0.338533 0.338533 0.338533 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027571 0.417381 3 H -0.027570 0.417381 4 H 0.338533 -0.017553 5 H 0.338533 -0.017553 6 H 0.338533 -0.017553 7 N 6.475571 0.182973 8 B 0.182973 3.582089 Mulliken charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116948 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 N -0.591431 8 B 0.035454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315392 8 B -0.315392 APT charges: 1 1 H -0.235331 2 H -0.235327 3 H -0.235331 4 H 0.180659 5 H 0.180659 6 H 0.180658 7 N -0.363356 8 B 0.527371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178619 8 B -0.178619 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0072 Y= -0.1994 Z= -5.5610 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5742 ZZ= -16.1079 XY= 0.0000 XZ= -0.0007 YZ= -0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1777 ZZ= -0.3560 XY= 0.0000 XZ= -0.0007 YZ= -0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0606 YYY= -2.0826 ZZZ= -18.3808 XYY= 1.0175 XXY= 0.9227 XXZ= -8.1431 XZZ= -0.0014 YZZ= -0.0796 YYZ= -8.0512 XYZ= -0.0381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2821 YYYY= -34.2922 ZZZZ= -106.5838 XXXY= 0.0142 XXXZ= 0.4601 YYYX= -0.0553 YYYZ= -0.7041 ZZZX= -0.0485 ZZZY= -1.2916 XXYY= -11.4878 XXZZ= -23.4570 YYZZ= -23.5552 XXYZ= -1.0289 YYXZ= -0.5201 ZZXY= 0.0372 N-N= 4.044271466113D+01 E-N=-2.729731694026D+02 KE= 8.236809274332D+01 Exact polarizability: 24.102 0.000 24.100 -0.002 -0.042 22.945 Approx polarizability: 31.232 0.000 31.226 -0.006 -0.175 26.338 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 --- -2.0261 -0.0011 -0.0011 0.0002 1.9448 3.0966 Low frequencies --- 263.4674 632.9569 638.4417 Diagonal vibrational polarizability: 2.5456252 2.5486746 5.0208130 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 -- 263.4674 632.9569 638.4417 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0120 3.5469 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 -0.08 0.00 0.01 -0.04 -0.29 -0.15 -0.02 -0.06 2 1 0.25 -0.26 0.01 0.02 0.01 -0.29 -0.13 0.00 -0.36 3 1 0.10 0.35 -0.01 -0.03 0.00 -0.29 -0.11 -0.01 0.42 4 1 -0.44 -0.10 0.00 0.00 0.01 0.36 -0.21 -0.03 -0.08 5 1 0.13 0.43 -0.02 0.00 0.01 0.36 -0.18 -0.01 0.54 6 1 0.31 -0.33 0.01 0.00 0.01 0.36 -0.19 -0.02 -0.46 7 7 0.00 0.00 0.00 0.00 0.01 0.36 0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.02 -0.48 0.03 0.00 0.00 4 5 6 A A A Frequencies -- 638.5062 1069.1652 1069.1770 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5458 40.5082 40.5070 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.09 0.46 -0.15 -0.03 -0.28 -0.06 -0.03 0.57 2 1 0.04 -0.14 -0.28 -0.11 0.07 -0.35 0.04 -0.11 -0.52 3 1 0.00 -0.15 -0.17 -0.04 0.02 0.63 -0.05 -0.16 -0.04 4 1 0.01 -0.15 0.59 0.12 0.00 0.20 0.04 0.06 -0.40 5 1 0.01 -0.22 -0.21 0.07 -0.03 -0.45 0.03 0.12 0.03 6 1 0.04 -0.21 -0.35 0.10 -0.04 0.25 -0.01 0.10 0.37 7 7 0.00 0.05 0.00 -0.10 0.02 0.00 -0.02 -0.10 0.00 8 5 0.00 0.03 0.00 0.13 -0.03 0.00 0.03 0.13 0.00 7 8 9 A A A Frequencies -- 1196.1954 1203.5370 1203.5695 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9541 3.4670 3.4669 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.15 0.55 0.62 0.08 0.16 -0.39 -0.20 0.24 2 1 0.13 0.14 0.54 -0.14 -0.06 -0.28 -0.51 0.55 0.00 3 1 -0.17 0.07 0.54 0.14 0.67 0.10 0.21 0.26 -0.26 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 -0.01 -0.01 0.00 -0.01 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 7 7 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.05 -0.05 0.00 0.05 -0.05 0.00 10 11 12 A A A Frequencies -- 1328.7810 1676.0253 1676.0491 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6415 27.5666 27.5670 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 0.00 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 4 1 0.05 -0.19 0.54 0.73 0.16 0.02 -0.03 -0.15 0.29 5 1 -0.20 0.08 0.53 0.01 0.46 0.22 0.26 0.55 -0.19 6 1 0.15 0.16 0.53 0.12 -0.33 -0.25 -0.51 0.45 -0.13 7 7 0.00 0.00 -0.11 -0.06 -0.02 0.00 0.02 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2471.9724 2532.0696 2532.0797 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.1997 231.2544 231.2486 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.55 0.13 -0.18 0.76 0.19 0.01 -0.11 -0.03 2 1 -0.40 -0.38 0.16 0.36 0.32 -0.15 0.44 0.42 -0.18 3 1 0.53 -0.15 0.15 -0.28 0.07 -0.08 0.70 -0.21 0.21 4 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.01 -0.10 0.00 -0.10 -0.01 0.00 16 17 18 A A A Frequencies -- 3464.1150 3581.1665 3581.1747 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2521 IR Inten -- 2.5118 27.9590 27.9605 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 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 -0.13 0.54 0.16 -0.11 0.41 0.14 0.14 -0.63 -0.21 5 1 0.53 -0.15 0.18 0.32 -0.11 0.13 0.66 -0.18 0.26 6 1 -0.40 -0.37 0.19 0.55 0.51 -0.30 0.02 0.04 -0.02 7 7 0.00 0.00 -0.04 -0.06 -0.06 0.00 -0.06 0.06 0.00 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 -- 24.55641 103.08797 103.08798 X 0.00129 0.00000 1.00000 Y 0.03583 0.99936 -0.00005 Z 0.99936 -0.03583 -0.00129 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52714 0.84019 0.84019 Rotational constants (GHZ): 73.49369 17.50681 17.50681 Zero-point vibrational energy 183976.4 (Joules/Mol) 43.97141 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.07 910.68 918.57 918.67 1538.29 (Kelvin) 1538.31 1721.06 1731.62 1731.67 1911.82 2411.42 2411.46 3556.61 3643.08 3643.09 4984.08 5152.49 5152.51 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 0.378736D-21 -21.421664 -49.325204 Total V=0 0.645009D+11 10.809566 24.889945 Vib (Bot) 0.962622D-32 -32.016544 -73.720817 Vib (Bot) 1 0.735950D+00 -0.133152 -0.306593 Vib (V=0) 0.163940D+01 0.214685 0.494332 Vib (V=0) 1 0.138973D+01 0.142931 0.329110 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578278D+04 3.762137 8.662640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000443 -0.000001043 -0.000000204 2 1 0.000000119 0.000000454 -0.000000358 3 1 0.000000525 0.000000115 0.000001148 4 1 -0.000001070 0.000000606 -0.000000119 5 1 -0.000000890 0.000000182 -0.000000389 6 1 -0.000000779 -0.000000177 0.000000268 7 7 0.000004657 -0.000000477 0.000000303 8 5 -0.000003005 0.000000340 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004657 RMS 0.000001259 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 0.14021 Eigenvalues --- 0.14022 0.19816 0.30462 0.50868 0.50869 Eigenvalues --- 0.61218 0.94787 0.94788 Angle between quadratic step and forces= 63.86 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 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 2.34606 0.00000 0.00000 0.00000 0.00000 2.34606 Y1 -2.13201 0.00000 0.00000 0.00000 0.00000 -2.13201 Z1 -0.59074 0.00000 0.00000 -0.00001 -0.00001 -0.59075 X2 2.34606 0.00000 0.00000 -0.00001 0.00000 2.34605 Y2 1.57760 0.00000 0.00000 0.00001 0.00001 1.57761 Z2 -1.55100 0.00000 0.00000 0.00001 0.00001 -1.55100 X3 2.34606 0.00000 0.00000 0.00000 0.00000 2.34606 Y3 0.55441 0.00000 0.00000 -0.00001 -0.00001 0.55440 Z3 2.14174 0.00000 0.00000 0.00001 0.00001 2.14175 X4 -2.07207 0.00000 0.00000 0.00000 0.00000 -2.07207 Y4 1.73129 0.00000 0.00000 0.00000 0.00000 1.73129 Z4 0.47971 0.00000 0.00000 -0.00002 -0.00002 0.47970 X5 -2.07207 0.00000 0.00000 0.00000 0.00000 -2.07207 Y5 -0.45020 0.00000 0.00000 -0.00001 -0.00001 -0.45021 Z5 -1.73920 0.00000 0.00000 0.00001 0.00001 -1.73919 X6 -2.07207 0.00000 0.00000 0.00000 0.00000 -2.07207 Y6 -1.28109 0.00000 0.00000 0.00001 0.00001 -1.28107 Z6 1.25949 0.00000 0.00000 0.00001 0.00001 1.25949 X7 -1.38163 0.00000 0.00000 0.00001 0.00001 -1.38162 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 1.76989 0.00000 0.00000 -0.00001 -0.00001 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 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.329660D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 14:30:13 2014.