Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4752. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_NH3BH3_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 FREQ ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.09647 -0.37501 0.8736 H 1.09646 -0.56905 -0.76157 H 1.09646 0.94406 -0.11203 H -1.24148 0.46179 -1.07579 H -1.24148 -1.16256 0.13798 H -1.24148 0.70077 0.93782 N 0.73113 0. 0. B -0.93658 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 1.096468 -0.375011 0.873595 2 1 0 1.096462 -0.569051 -0.761568 3 1 0 1.096462 0.944063 -0.112030 4 1 0 -1.241479 0.461790 -1.075790 5 1 0 -1.241481 -1.162555 0.137975 6 1 0 -1.241475 0.700768 0.937816 7 7 0 0.731131 0.000000 0.000000 8 5 0 -0.936575 0.000000 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646636 0.000000 3 H 1.646637 1.646637 0.000000 4 H 3.156950 2.574361 2.574372 0.000000 5 H 2.574367 2.574374 3.156948 2.027738 0.000000 6 H 2.574374 3.156944 2.574358 2.027738 2.027737 7 N 1.018466 1.018465 1.018466 2.293854 2.293855 8 B 2.244340 2.244336 2.244336 1.209770 1.209768 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209767 1.667706 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 0.460594 -1.075413 -0.858711 2 1 0 -1.095547 -0.542550 -0.781953 3 1 0 0.082556 0.439934 -1.380463 4 1 0 -0.585472 1.285351 0.957570 5 1 0 -0.119909 -0.580703 1.600079 6 1 0 1.330835 0.629187 0.863039 7 7 0 -0.122781 -0.261840 -0.671504 8 5 0 0.157282 0.335415 0.860193 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4933899 17.5070385 17.5070365 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 40.4428731624 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) = -83.2246890515 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 1.77D+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= 1.64D-01 1.10D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.26D-04 6.90D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.52D-07 2.63D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.34D-10 5.59D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.79D-13 8.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-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 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27052 2.27052 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72446 2.90681 2.90681 3.04080 3.16381 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40200 3.40200 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418932 -0.021356 -0.021356 0.003405 -0.001442 -0.001442 2 H -0.021356 0.418932 -0.021356 -0.001442 -0.001442 0.003405 3 H -0.021356 -0.021356 0.418931 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766685 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 N 0.338535 0.338535 0.338535 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017555 -0.017555 0.417381 0.417381 0.417381 7 8 1 H 0.338535 -0.017554 2 H 0.338535 -0.017555 3 H 0.338535 -0.017555 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475557 0.182979 8 B 0.182979 3.582098 Mulliken charges: 1 1 H 0.302277 2 H 0.302277 3 H 0.302278 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 N -0.591428 8 B 0.035442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315405 8 B -0.315405 APT charges: 1 1 H 0.180668 2 H 0.180666 3 H 0.180669 4 H -0.235330 5 H -0.235328 6 H -0.235336 7 N -0.363377 8 B 0.527369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178625 8 B -0.178625 Electronic spatial extent (au): = 117.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9345 Y= -1.9928 Z= -5.1107 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5885 YY= -15.6421 ZZ= -16.0251 XY= -0.0322 XZ= -0.0826 YZ= -0.1761 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1634 YY= 0.1098 ZZ= -0.2732 XY= -0.0322 XZ= -0.0826 YZ= -0.1761 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2169 YYY= -7.8054 ZZZ= -17.8303 XYY= -0.0852 XXY= -3.7053 XXZ= -6.7429 XZZ= -0.5079 YZZ= -0.8796 YYZ= -7.2022 XYZ= 0.0377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.9453 YYYY= -44.0282 ZZZZ= -95.1989 XXXY= -1.7617 XXXZ= -5.2025 YYYX= -2.8393 YYYZ= -11.9648 ZZZX= -5.5860 ZZZY= -12.1888 XXYY= -13.2045 XXZZ= -22.4591 YYZZ= -22.8286 XXYZ= -3.6330 YYXZ= -2.2409 ZZXY= -0.4796 N-N= 4.044287316243D+01 E-N=-2.729734896205D+02 KE= 8.236810896133D+01 Exact polarizability: 24.069 -0.070 23.953 -0.179 -0.381 23.125 Approx polarizability: 31.094 -0.295 30.604 -0.756 -1.612 27.098 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 --- -6.4842 -4.4175 -0.0011 -0.0009 -0.0008 0.8459 Low frequencies --- 263.3113 632.9812 638.3942 Diagonal vibrational polarizability: 2.6156033 2.8635599 4.6365953 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 -- 263.3113 632.9812 638.3942 Red. masses -- 1.0078 5.0025 1.0452 Frc consts -- 0.0412 1.1809 0.2510 IR Inten -- 0.0000 14.0135 3.5459 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.27 0.16 0.06 0.13 0.33 -0.26 -0.14 -0.44 2 1 -0.10 0.41 -0.14 0.06 0.13 0.33 -0.08 0.25 0.48 3 1 0.42 -0.15 -0.02 0.06 0.13 0.33 -0.21 0.06 -0.01 4 1 -0.26 -0.22 0.13 -0.03 -0.13 -0.26 -0.19 -0.12 -0.34 5 1 0.34 -0.12 -0.02 -0.04 -0.07 -0.28 -0.15 0.04 -0.01 6 1 -0.08 0.33 -0.12 -0.08 -0.11 -0.26 -0.04 0.20 0.37 7 7 0.00 0.00 0.00 0.06 0.13 0.33 0.05 -0.01 0.00 8 5 0.00 0.00 0.00 -0.08 -0.17 -0.44 0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 638.4214 1069.1282 1069.1699 Red. masses -- 1.0452 1.3346 1.3347 Frc consts -- 0.2510 0.8988 0.8989 IR Inten -- 3.5460 40.5019 40.5042 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 -0.37 -0.12 -0.11 -0.42 0.09 0.07 -0.05 2 1 -0.01 0.09 -0.33 -0.02 0.18 0.18 -0.02 -0.07 -0.39 3 1 0.14 0.37 0.47 -0.06 0.14 0.19 0.14 0.17 0.33 4 1 0.01 0.03 -0.28 0.13 0.20 0.58 -0.12 -0.10 0.07 5 1 0.10 0.26 0.38 0.08 -0.17 -0.28 -0.18 -0.20 -0.49 6 1 -0.02 0.06 -0.25 0.00 -0.25 -0.26 0.08 0.11 0.53 7 7 -0.01 -0.04 0.02 0.07 -0.07 0.02 -0.07 -0.06 0.04 8 5 -0.01 -0.03 0.01 -0.09 0.10 -0.02 0.10 0.08 -0.05 7 8 9 A A A Frequencies -- 1196.1681 1203.5321 1203.5551 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9476 3.4667 3.4721 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.02 2 1 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 3 1 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.01 0.00 -0.01 4 1 0.21 0.07 0.53 0.48 0.43 -0.34 -0.28 -0.13 -0.19 5 1 0.14 0.35 0.43 0.45 -0.33 -0.17 0.56 -0.01 0.12 6 1 -0.08 0.17 0.54 -0.12 0.25 0.22 0.15 -0.65 0.30 7 7 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 8 5 -0.02 -0.04 -0.10 -0.06 -0.03 0.02 -0.03 0.06 -0.02 10 11 12 A A A Frequencies -- 1328.6944 1676.0014 1676.0142 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2265 1.7469 1.7470 IR Inten -- 113.6616 27.5696 27.5678 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.04 0.52 0.48 0.31 0.01 0.27 0.32 -0.39 2 1 -0.11 0.16 0.54 -0.19 0.69 -0.15 -0.05 -0.10 0.35 3 1 0.15 0.38 0.41 -0.27 -0.16 -0.19 0.66 -0.29 -0.09 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 7 7 -0.02 -0.04 -0.11 0.00 -0.06 0.02 -0.06 0.01 0.01 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 -- 2471.9837 2532.0613 2532.0898 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2017 231.2527 231.2567 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 4 1 -0.35 0.45 0.05 -0.49 0.62 0.07 0.09 -0.14 -0.01 5 1 -0.13 -0.44 0.36 0.13 0.40 -0.34 0.13 0.46 -0.38 6 1 0.56 0.14 0.00 -0.25 -0.08 0.00 0.75 0.19 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.01 -0.01 -0.03 0.05 -0.09 0.02 -0.09 -0.05 0.03 16 17 18 A A A Frequencies -- 3464.1189 3581.1785 3581.1992 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2521 8.2522 IR Inten -- 2.5128 27.9662 27.9665 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 0.46 0.08 -0.45 0.63 0.14 -0.13 0.15 0.04 2 1 0.56 0.15 0.04 -0.54 -0.17 -0.05 0.56 0.15 0.06 3 1 -0.12 -0.42 0.38 0.06 0.14 -0.15 0.16 0.55 -0.54 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 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.01 -0.01 -0.04 0.07 -0.04 0.00 -0.04 -0.06 0.03 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 -- 24.55651 103.08661 103.08662 X 0.16793 0.00000 0.98580 Y 0.35813 0.93168 -0.06101 Z 0.91845 -0.36329 -0.15646 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52712 0.84020 0.84020 Rotational constants (GHZ): 73.49339 17.50704 17.50704 Zero-point vibrational energy 183973.7 (Joules/Mol) 43.97077 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.85 910.72 918.51 918.54 1538.24 (Kelvin) 1538.30 1721.02 1731.61 1731.65 1911.69 2411.39 2411.41 3556.63 3643.07 3643.11 4984.09 5152.51 5152.54 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073916 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= -83.150773 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 59.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.053 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379262D-21 -21.421061 -49.323816 Total V=0 0.645209D+11 10.809700 24.890255 Vib (Bot) 0.963970D-32 -32.015936 -73.719418 Vib (Bot) 1 0.736443D+00 -0.132861 -0.305923 Vib (V=0) 0.163993D+01 0.214825 0.494653 Vib (V=0) 1 0.139014D+01 0.143058 0.329404 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578272D+04 3.762132 8.662629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005007 -0.000000279 0.000000669 2 1 0.000004703 -0.000000227 -0.000000784 3 1 0.000004455 0.000000194 0.000000147 4 1 -0.000000254 0.000000252 -0.000000633 5 1 0.000000279 -0.000001309 0.000000178 6 1 -0.000000139 0.000000843 0.000001181 7 7 -0.000013896 0.000000620 -0.000000765 8 5 -0.000000154 -0.000000094 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013896 RMS 0.000003335 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 --- 0.00264 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19815 0.30462 0.50868 0.50869 Eigenvalues --- 0.61216 0.94788 0.94789 Angle between quadratic step and forces= 58.71 degrees. Linear search not attempted -- first point. TrRot= -0.000008 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 2.07202 0.00001 0.00000 0.00005 0.00004 2.07206 Y1 -0.70867 0.00000 0.00000 -0.00002 -0.00002 -0.70869 Z1 1.65086 0.00000 0.00000 -0.00003 -0.00003 1.65082 X2 2.07201 0.00000 0.00000 0.00005 0.00004 2.07205 Y2 -1.07535 0.00000 0.00000 0.00004 0.00004 -1.07531 Z2 -1.43915 0.00000 0.00000 -0.00001 -0.00001 -1.43916 X3 2.07201 0.00000 0.00000 0.00005 0.00004 2.07206 Y3 1.78402 0.00000 0.00000 -0.00002 -0.00002 1.78400 Z3 -0.21171 0.00000 0.00000 0.00004 0.00004 -0.21167 X4 -2.34606 0.00000 0.00000 -0.00002 -0.00002 -2.34608 Y4 0.87266 0.00000 0.00000 -0.00002 -0.00002 0.87263 Z4 -2.03295 0.00000 0.00000 -0.00001 -0.00001 -2.03296 X5 -2.34606 0.00000 0.00000 -0.00001 -0.00001 -2.34607 Y5 -2.19691 0.00000 0.00000 0.00000 0.00000 -2.19691 Z5 0.26073 0.00000 0.00000 0.00003 0.00003 0.26076 X6 -2.34605 0.00000 0.00000 -0.00001 -0.00002 -2.34607 Y6 1.32426 0.00000 0.00000 0.00003 0.00003 1.32429 Z6 1.77222 0.00000 0.00000 -0.00001 -0.00001 1.77220 X7 1.38164 -0.00001 0.00000 -0.00003 -0.00003 1.38160 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 -1.76987 0.00000 0.00000 -0.00002 -0.00003 -1.76990 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 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-5.283247D-10 Optimization completed. -- Stationary point found. 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 15:30:35 2013.