Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7032. 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 17-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\IC\Day4\ams_nh3bh3_freq_631g.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 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 0.24424 -0.91876 H -1.09651 -0.91779 0.24786 H -1.09651 0.67355 0.6709 H 1.24148 -0.30078 1.13142 H 1.24148 -0.82945 -0.82619 H 1.24148 1.13023 -0.30523 N -0.73112 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 -1.096509 0.244240 -0.918762 2 1 0 -1.096505 -0.917792 0.247863 3 1 0 -1.096510 0.673551 0.670898 4 1 0 1.241477 -0.300776 1.131422 5 1 0 1.241477 -0.829453 -0.826190 6 1 0 1.241478 1.130229 -0.305231 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156973 2.574402 2.574408 0.000000 5 H 2.574406 2.574404 3.156973 2.027744 0.000000 6 H 2.574409 3.156971 2.574407 2.027744 2.027746 7 N 1.018471 1.018471 1.018471 2.293847 2.293847 8 B 2.244387 2.244384 2.244387 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209768 1.667714 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 0.898903 0.221701 -1.117556 2 1 0 -0.123638 -1.061753 -0.981578 3 1 0 -0.729917 0.457813 -1.167792 4 1 0 -1.105465 -0.285666 1.268144 5 1 0 0.900370 -0.576425 1.330005 6 1 0 0.153752 1.294866 1.100697 7 7 0 0.010079 -0.084956 -0.726101 8 5 0 -0.012911 0.108831 0.930157 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939739 17.5067862 17.5067818 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 40.4426919500 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) = -83.2246890458 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 1.87D+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 1.14D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.54D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.19D-06. 5 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= 4.44D-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 -- -14.41340 -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 -- 3.21913 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 0.418944 -0.021357 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418943 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021357 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020035 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027571 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027570 0.417381 5 H -0.027570 0.417381 6 H -0.027571 0.417381 7 N 6.475575 0.182972 8 B 0.182972 3.582081 Mulliken charges: 1 1 H 0.302271 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591429 8 B 0.035464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315385 8 B -0.315385 APT charges: 1 1 H 0.180651 2 H 0.180652 3 H 0.180650 4 H -0.235331 5 H -0.235330 6 H -0.235329 7 N -0.363332 8 B 0.527369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178620 8 B -0.178620 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0767 Y= -0.6466 Z= -5.5264 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5737 YY= -15.5808 ZZ= -16.1011 XY= 0.0009 XZ= 0.0073 YZ= -0.0617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1782 YY= 0.1711 ZZ= -0.3492 XY= 0.0009 XZ= 0.0073 YZ= -0.0617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0121 YYY= -4.2309 ZZZ= -18.3380 XYY= -0.5527 XXY= 0.4895 XXZ= -8.2074 XZZ= 0.0175 YZZ= -0.2789 YYZ= -7.8146 XYZ= 0.0880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2801 YYYY= -34.9400 ZZZZ= -105.6902 XXXY= 0.0485 XXXZ= 0.1621 YYYX= 0.1623 YYYZ= -3.5190 ZZZX= 0.5147 ZZZY= -4.1454 XXYY= -11.7665 XXZZ= -23.1964 YYZZ= -23.6610 XXYZ= -2.0843 YYXZ= 0.4797 ZZXY= -0.0755 N-N= 4.044269194996D+01 E-N=-2.729731229773D+02 KE= 8.236808863923D+01 Exact polarizability: 24.102 0.002 24.086 0.016 -0.134 22.960 Approx polarizability: 31.232 0.008 31.166 0.067 -0.566 26.399 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 --- -5.0883 -3.2312 -0.0012 -0.0012 -0.0010 2.6790 Low frequencies --- 263.3861 632.9542 638.4091 Diagonal vibrational polarizability: 2.5460668 2.5791687 4.9899303 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 -- 263.3861 632.9542 638.4091 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0119 3.5480 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.41 -0.05 0.00 0.04 0.36 0.01 -0.23 -0.20 2 1 0.44 -0.06 0.01 -0.01 0.04 0.36 -0.01 -0.11 0.60 3 1 -0.28 -0.35 0.04 -0.01 0.04 0.36 -0.02 -0.24 -0.33 4 1 -0.13 0.34 -0.04 0.03 -0.02 -0.29 0.02 -0.17 -0.16 5 1 -0.23 -0.28 0.03 -0.02 -0.01 -0.29 -0.02 -0.17 -0.26 6 1 0.36 -0.05 0.01 0.00 -0.07 -0.28 0.00 -0.05 0.46 7 7 0.00 0.00 0.00 0.00 0.04 0.36 0.00 0.05 -0.01 8 5 0.00 0.00 0.00 0.01 -0.06 -0.48 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 638.4804 1069.1428 1069.1724 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5473 40.5064 40.5078 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.04 0.54 0.01 0.14 0.32 0.07 -0.03 0.31 2 1 0.21 -0.02 -0.07 0.05 0.01 -0.43 0.12 -0.02 0.14 3 1 0.20 -0.04 -0.46 0.06 0.12 0.08 0.08 -0.07 -0.43 4 1 0.11 0.03 0.42 0.02 -0.17 -0.45 -0.06 0.06 -0.44 5 1 0.13 -0.02 -0.36 -0.09 -0.15 -0.12 -0.06 0.07 0.61 6 1 0.15 -0.02 -0.05 -0.06 0.04 0.60 -0.15 0.01 -0.19 7 7 -0.05 0.00 0.00 -0.05 -0.09 0.01 -0.09 0.05 -0.01 8 5 -0.03 0.00 0.00 0.06 0.12 -0.01 0.12 -0.06 0.01 7 8 9 A A A Frequencies -- 1196.1753 1203.5318 1203.5489 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9611 3.4675 3.4689 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.02 2 1 0.00 -0.01 -0.02 0.02 0.00 -0.01 -0.01 0.00 -0.02 3 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.00 4 1 0.15 0.13 0.54 -0.15 0.60 0.10 -0.26 0.36 -0.27 5 1 -0.14 0.17 0.53 0.05 -0.19 -0.26 0.48 0.57 -0.10 6 1 -0.03 -0.11 0.56 -0.69 0.06 0.09 0.27 -0.13 0.28 7 7 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.01 -0.11 0.06 -0.04 0.01 -0.04 -0.06 0.01 10 11 12 A A A Frequencies -- 1328.8058 1676.0285 1676.0436 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6228 27.5658 27.5653 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.14 0.52 -0.29 0.67 -0.12 -0.09 -0.19 -0.26 2 1 -0.04 -0.15 0.55 -0.30 -0.07 0.27 0.68 -0.14 0.13 3 1 -0.17 0.19 0.51 0.38 0.26 -0.25 0.29 0.54 0.12 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 7 7 0.00 -0.01 -0.11 0.01 -0.06 0.01 -0.06 -0.01 0.00 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 -- 2471.9703 2532.0673 2532.0863 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2218 4.2218 IR Inten -- 67.1962 231.2496 231.2492 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 0.52 0.19 -0.16 0.20 0.06 -0.06 0.70 0.26 -0.23 5 1 -0.43 0.33 -0.19 -0.44 0.31 -0.20 0.43 -0.33 0.20 6 1 -0.08 -0.57 -0.08 0.11 0.77 0.12 0.01 0.21 0.03 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 0.01 -0.10 -0.01 0.00 16 17 18 A A A Frequencies -- 3464.0965 3581.1310 3581.1405 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5106 27.9540 27.9540 Atom AN X Y Z X Y Z X Y Z 1 1 -0.51 -0.18 0.19 0.71 0.24 -0.30 -0.06 -0.04 0.03 2 1 0.08 0.56 0.12 0.05 0.46 0.11 0.10 0.64 0.16 3 1 0.43 -0.32 0.22 0.24 -0.19 0.14 -0.54 0.39 -0.31 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 -0.04 -0.07 -0.04 0.00 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 -- 24.55632 103.08809 103.08812 X -0.01379 0.00000 0.99990 Y 0.11620 0.99322 0.00160 Z 0.99313 -0.11621 0.01369 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49397 17.50679 17.50678 Zero-point vibrational energy 183974.7 (Joules/Mol) 43.97101 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.95 910.68 918.53 918.63 1538.26 (Kelvin) 1538.30 1721.03 1731.61 1731.64 1911.85 2411.43 2411.45 3556.61 3643.08 3643.10 4984.06 5152.44 5152.46 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 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 0.379054D-21 -21.421299 -49.324364 Total V=0 0.645117D+11 10.809638 24.890112 Vib (Bot) 0.963432D-32 -32.016179 -73.719976 Vib (Bot) 1 0.736207D+00 -0.133000 -0.306245 Vib (V=0) 0.163968D+01 0.214759 0.494500 Vib (V=0) 1 0.138994D+01 0.142997 0.329263 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 0.000001707 -0.000000241 -0.000000256 2 1 0.000001907 -0.000000545 0.000000375 3 1 0.000001881 0.000000205 0.000000535 4 1 0.000000930 0.000000002 0.000001126 5 1 0.000000915 -0.000000600 -0.000000903 6 1 0.000000364 0.000000492 -0.000000230 7 7 -0.000003828 0.000000290 -0.000000525 8 5 -0.000003877 0.000000397 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003877 RMS 0.000001381 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 --- 0.14021 0.19816 0.30461 0.50868 0.50869 Eigenvalues --- 0.61219 0.94785 0.94785 Angle between quadratic step and forces= 49.45 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000000 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07210 0.00000 0.00000 0.00002 0.00001 -2.07209 Y1 0.46155 0.00000 0.00000 -0.00001 -0.00001 0.46154 Z1 -1.73621 0.00000 0.00000 -0.00001 -0.00001 -1.73622 X2 -2.07209 0.00000 0.00000 0.00002 0.00002 -2.07207 Y2 -1.73438 0.00000 0.00000 0.00000 0.00000 -1.73438 Z2 0.46839 0.00000 0.00000 0.00001 0.00001 0.46841 X3 -2.07210 0.00000 0.00000 0.00003 0.00003 -2.07208 Y3 1.27283 0.00000 0.00000 0.00001 0.00001 1.27284 Z3 1.26781 0.00000 0.00000 0.00000 0.00000 1.26781 X4 2.34605 0.00000 0.00000 -0.00001 -0.00001 2.34604 Y4 -0.56838 0.00000 0.00000 -0.00001 -0.00001 -0.56839 Z4 2.13808 0.00000 0.00000 0.00000 0.00000 2.13808 X5 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y5 -1.56744 0.00000 0.00000 0.00001 0.00001 -1.56743 Z5 -1.56127 0.00000 0.00000 -0.00001 -0.00001 -1.56128 X6 2.34605 0.00000 0.00000 -0.00001 -0.00001 2.34604 Y6 2.13582 0.00000 0.00000 0.00000 0.00000 2.13582 Z6 -0.57680 0.00000 0.00000 0.00001 0.00001 -0.57679 X7 -1.38162 0.00000 0.00000 -0.00001 -0.00001 -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 1.76990 0.00000 0.00000 -0.00002 -0.00003 1.76987 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 0.000012 0.001200 YES Predicted change in Energy=-1.275468D-10 Optimization completed. -- Stationary point found. 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,0.,0.39558810||-0.00000171,0.00000024,0.00000026,-0.00000191,0.000000 55,-0.00000038,-0.00000188,-0.00000020,-0.00000054,-0.00000093,0.,-0.0 0000113,-0.00000092,0.00000060,0.00000090,-0.00000036,-0.00000049,0.00 000023,0.00000383,-0.00000029,0.00000053,0.00000388,-0.00000040,0.0000 0012|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 19:53:35 2013.