Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7112. 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 11-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\NH3BH3_freq2.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 FREQ ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.24148 -0.75414 -0.89546 H 1.24148 1.15256 -0.20538 H 1.24148 -0.39842 1.10084 H -1.09649 0.61239 0.72716 H -1.09649 0.32354 -0.89393 H -1.09649 -0.93594 0.16677 B 0.93659 0. 0. N -0.73113 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 1.241478 -0.754144 -0.895458 2 1 0 1.241478 1.152562 -0.205379 3 1 0 1.241481 -0.398418 1.100836 4 1 0 -1.096492 0.612392 0.727162 5 1 0 -1.096492 0.323543 -0.893929 6 1 0 -1.096490 -0.935938 0.166767 7 5 0 0.936589 0.000000 0.000000 8 7 0 -0.731129 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027742 0.000000 3 H 2.027740 2.027742 0.000000 4 H 3.156964 2.574397 2.574391 0.000000 5 H 2.574396 2.574389 3.156966 1.646624 0.000000 6 H 2.574386 3.156964 2.574397 1.646623 1.646623 7 B 1.209767 1.209767 1.209767 2.244372 2.244372 8 N 2.293852 2.293852 2.293854 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244371 0.000000 8 N 1.018469 1.667718 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 0.972131 -0.392627 1.346347 2 1 0 -0.014446 1.352341 1.040583 3 1 0 -1.054684 -0.370383 1.289305 4 1 0 -0.787122 0.304842 -1.180506 5 1 0 0.858751 0.286797 -1.134186 6 1 0 0.014042 -1.112146 -0.932211 7 5 0 -0.024393 0.148200 0.924468 8 7 0 0.019041 -0.115689 -0.721667 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936964 17.5067860 17.5067841 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 40.4427012644 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) = -83.2246890471 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 1.86D+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 1.17D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.89D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.01D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.64D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 8.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 0.10585 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 0.78883 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 1.76104 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 3.16379 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 -0.020035 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020035 -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 0.418939 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027570 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027570 4 H -0.017553 0.338533 5 H -0.017553 0.338533 6 H -0.017553 0.338533 7 B 3.582087 0.182973 8 N 0.182973 6.475573 Mulliken charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116949 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035457 8 N -0.591432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315390 8 N 0.315390 APT charges: 1 1 H -0.235334 2 H -0.235330 3 H -0.235332 4 H 0.180658 5 H 0.180658 6 H 0.180658 7 B 0.527379 8 N -0.363357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178616 8 N 0.178616 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1449 Y= -0.8805 Z= -5.4926 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5739 YY= -15.5869 ZZ= -16.0948 XY= 0.0022 XZ= 0.0138 YZ= -0.0836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1780 YY= 0.1650 ZZ= -0.3430 XY= 0.0022 XZ= 0.0138 YZ= -0.0836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7061 YYY= -5.3558 ZZZ= -18.2921 XYY= 0.1491 XXY= 0.2870 XXZ= -8.2469 XZZ= 0.0458 YZZ= -0.4057 YYZ= -7.6107 XYZ= 0.0266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3300 YYYY= -35.6228 ZZZZ= -104.8291 XXXY= 0.2041 XXXZ= 0.8871 YYYX= 0.1433 YYYZ= -4.9751 ZZZX= 0.9505 ZZZY= -5.5896 XXYY= -11.9850 XXZZ= -22.9690 YYZZ= -23.7341 XXYZ= -2.6295 YYXZ= 0.3341 ZZXY= 0.0007 N-N= 4.044270126444D+01 E-N=-2.729731465610D+02 KE= 8.236809301883D+01 Exact polarizability: 24.101 0.005 24.073 0.030 -0.181 22.973 Approx polarizability: 31.229 0.020 31.110 0.126 -0.765 26.458 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 --- -6.2319 -2.3128 -0.0003 0.0008 0.0011 3.4404 Low frequencies --- 263.3948 632.9572 638.4212 Diagonal vibrational polarizability: 2.5473375 2.6076885 4.9602590 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 -- 263.3948 632.9572 638.4212 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0115 3.5469 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.31 0.04 0.02 0.03 0.29 0.13 -0.06 -0.41 2 1 0.36 0.00 0.01 -0.01 0.08 0.28 0.15 0.00 0.04 3 1 -0.18 0.31 -0.05 -0.04 0.03 0.29 0.11 0.03 0.38 4 1 -0.23 -0.38 0.05 0.01 -0.06 -0.36 0.20 -0.09 -0.52 5 1 -0.22 0.39 -0.07 0.01 -0.06 -0.36 0.17 0.04 0.49 6 1 0.45 0.00 0.01 0.01 -0.05 -0.36 0.21 -0.01 0.05 7 5 0.00 0.00 0.00 -0.01 0.08 0.47 -0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.01 -0.06 -0.36 -0.05 0.00 0.00 4 5 6 A A A Frequencies -- 638.4926 1069.1457 1069.1539 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5461 40.5076 40.5085 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.17 -0.17 0.10 0.07 -0.30 0.00 -0.17 -0.54 2 1 -0.03 -0.03 0.47 0.15 -0.03 -0.33 0.08 0.05 0.53 3 1 0.02 -0.18 -0.23 0.01 0.12 0.62 0.08 -0.14 0.05 4 1 -0.03 -0.24 -0.22 -0.09 -0.05 0.21 -0.03 0.14 0.38 5 1 0.01 -0.25 -0.30 -0.05 -0.11 -0.44 -0.06 0.11 -0.04 6 1 -0.03 -0.08 0.60 -0.11 0.00 0.24 -0.06 0.00 -0.38 7 5 0.00 0.03 0.00 -0.12 -0.07 0.01 -0.07 0.11 -0.02 8 7 0.00 0.05 -0.01 0.09 0.05 -0.01 0.06 -0.09 0.02 7 8 9 A A A Frequencies -- 1196.1797 1203.5345 1203.5488 Red. masses -- 1.1451 1.0608 1.0607 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9504 3.4696 3.4664 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.17 0.52 0.24 0.58 0.08 0.32 0.28 -0.27 2 1 -0.02 -0.09 0.57 0.68 -0.04 0.14 -0.32 -0.08 0.26 3 1 0.14 0.17 0.53 -0.07 -0.17 -0.26 -0.37 0.63 -0.14 4 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 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 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.02 7 5 0.00 -0.02 -0.11 -0.07 -0.03 0.00 0.03 -0.07 0.01 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7871 1676.0170 1676.0352 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6480 27.5655 27.5666 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 0.01 0.01 0.01 2 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 4 1 -0.20 0.19 0.50 0.19 0.55 0.12 0.36 0.35 -0.26 5 1 0.17 0.19 0.51 -0.04 -0.26 -0.24 -0.38 0.60 -0.17 6 1 -0.02 -0.12 0.56 0.71 -0.04 0.11 -0.22 -0.10 0.29 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 -0.02 -0.11 -0.06 -0.02 0.00 0.02 -0.06 0.01 13 14 15 A A A Frequencies -- 2471.9932 2532.0868 2532.1046 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.2011 231.2529 231.2486 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.26 0.20 0.56 -0.31 0.25 -0.36 0.18 -0.15 2 1 0.00 0.57 0.06 -0.01 0.03 0.00 0.01 0.81 0.09 3 1 -0.49 -0.25 0.18 0.61 0.31 -0.23 0.33 0.15 -0.12 4 1 0.00 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 -0.01 0.01 7 5 0.00 -0.01 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.02 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 -- 3464.0869 3581.1406 3581.1477 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2519 8.2519 IR Inten -- 2.5119 27.9594 27.9597 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.47 -0.25 0.23 0.61 -0.32 0.34 -0.22 0.10 -0.12 5 1 -0.48 -0.24 0.21 0.51 0.26 -0.25 0.44 0.20 -0.21 6 1 0.00 0.57 0.09 -0.02 -0.15 -0.03 0.00 0.78 0.16 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 -0.01 -0.04 -0.08 0.02 0.00 -0.02 -0.08 0.01 ------------------- - 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 -- 24.55641 103.08809 103.08811 X -0.02604 0.00000 0.99966 Y 0.15823 0.98739 0.00412 Z 0.98706 -0.15829 0.02572 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52714 0.84019 0.84019 Rotational constants (GHZ): 73.49370 17.50679 17.50678 Zero-point vibrational energy 183975.1 (Joules/Mol) 43.97109 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.97 910.68 918.54 918.65 1538.26 (Kelvin) 1538.27 1721.03 1731.62 1731.64 1911.83 2411.41 2411.44 3556.64 3643.10 3643.13 4984.04 5152.46 5152.47 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= 0.046572 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 0.378994D-21 -21.421368 -49.324522 Total V=0 0.645104D+11 10.809630 24.890092 Vib (Bot) 0.963278D-32 -32.016248 -73.720136 Vib (Bot) 1 0.736179D+00 -0.133017 -0.306282 Vib (V=0) 0.163964D+01 0.214749 0.494478 Vib (V=0) 1 0.138992D+01 0.142990 0.329247 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578279D+04 3.762137 8.662641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000519 -0.000000684 -0.000000922 2 1 0.000000224 0.000001081 -0.000000179 3 1 0.000000312 -0.000000458 0.000001028 4 1 -0.000000918 0.000000407 0.000000217 5 1 -0.000000321 0.000000170 -0.000000293 6 1 -0.000000514 0.000000157 0.000000001 7 5 -0.000002716 0.000000386 -0.000000001 8 7 0.000003415 -0.000001060 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001043 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 0.08907 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30462 0.50869 0.50869 Eigenvalues --- 0.61217 0.94786 0.94786 Angle between quadratic step and forces= 71.78 degrees. Linear search not attempted -- first point. TrRot= 0.000001 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 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y1 -1.42513 0.00000 0.00000 0.00001 0.00001 -1.42511 Z1 -1.69217 0.00000 0.00000 -0.00001 -0.00001 -1.69218 X2 2.34605 0.00000 0.00000 -0.00001 -0.00001 2.34605 Y2 2.17803 0.00000 0.00000 0.00001 0.00001 2.17803 Z2 -0.38811 0.00000 0.00000 0.00001 0.00001 -0.38810 X3 2.34606 0.00000 0.00000 0.00000 0.00001 2.34606 Y3 -0.75290 0.00000 0.00000 -0.00002 -0.00002 -0.75292 Z3 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 X4 -2.07207 0.00000 0.00000 -0.00001 0.00000 -2.07207 Y4 1.15725 0.00000 0.00000 0.00002 0.00002 1.15727 Z4 1.37414 0.00000 0.00000 -0.00002 -0.00002 1.37412 X5 -2.07207 0.00000 0.00000 0.00001 0.00001 -2.07206 Y5 0.61141 0.00000 0.00000 -0.00002 -0.00002 0.61139 Z5 -1.68928 0.00000 0.00000 -0.00001 0.00000 -1.68929 X6 -2.07207 0.00000 0.00000 -0.00001 -0.00001 -2.07207 Y6 -1.76867 0.00000 0.00000 0.00001 0.00001 -1.76866 Z6 0.31514 0.00000 0.00000 0.00002 0.00002 0.31516 X7 1.76990 0.00000 0.00000 -0.00001 -0.00001 1.76989 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 -1.38163 0.00000 0.00000 0.00001 0.00001 -1.38162 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 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.165292D-11 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 13:03:18 2013.