Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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 06-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\INORGANIC\06. Association ene rgies\NH3BH3_FREQ_6-31.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5,140=1/1,2,3; 4//1; 5/5=2,38=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 6-31(d.p) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09682 0.66389 -0.68054 H -1.09676 -0.92137 -0.23464 H -1.09678 0.25745 0.91524 H 1.24186 -0.81735 0.83851 H 1.24169 -0.31753 -1.12713 H 1.24174 1.1349 0.28852 N -0.73126 0. 0. B 0.93678 0.00001 0.00001 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 -1.096821 0.663889 -0.680542 2 1 0 -1.096758 -0.921372 -0.234638 3 1 0 -1.096784 0.257446 0.915240 4 1 0 1.241855 -0.817346 0.838509 5 1 0 1.241694 -0.317531 -1.127129 6 1 0 1.241741 1.134897 0.288522 7 7 0 -0.731258 -0.000004 0.000001 8 5 0 0.936776 0.000009 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646780 0.000000 3 H 1.646729 1.646764 0.000000 4 H 3.157686 2.575185 2.574936 0.000000 5 H 2.575127 2.574786 3.157586 2.028188 0.000000 6 H 2.574841 3.157612 2.575149 2.028235 2.028205 7 N 1.018592 1.018609 1.018603 2.294410 2.294294 8 B 2.244861 2.244830 2.244837 1.210054 1.210058 6 7 8 6 H 0.000000 7 N 2.294334 0.000000 8 B 1.210048 1.668034 0.000000 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 1.096821 0.668536 0.675977 2 1 0 1.096758 -0.919743 0.240945 3 1 0 1.096784 0.251169 -0.916983 4 1 0 -1.241855 -0.823072 -0.832889 5 1 0 -1.241694 -0.309801 1.129278 6 1 0 -1.241741 1.132893 -0.296291 7 7 0 0.731258 -0.000004 -0.000001 8 5 0 -0.936776 0.000009 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684978 17.4997127 17.4995867 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 40.4351884372 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= 8.41D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -83.2246904272 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -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=2557731. 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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.90D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.83D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 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 -- -14.41343 -6.67465 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66861 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95653 0.95654 0.99942 Alpha virt. eigenvalues -- 1.18497 1.18498 1.44148 1.54899 1.54903 Alpha virt. eigenvalues -- 1.66069 1.76069 1.76071 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27027 2.27029 2.29436 Alpha virt. eigenvalues -- 2.44305 2.44312 2.44801 2.69150 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90640 2.90643 3.04017 3.16338 Alpha virt. eigenvalues -- 3.21874 3.21876 3.40165 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418960 -0.021356 -0.021360 0.003399 -0.001438 -0.001440 2 H -0.021356 0.418963 -0.021357 -0.001437 -0.001441 0.003400 3 H -0.021360 -0.021357 0.418976 -0.001441 0.003400 -0.001437 4 H 0.003399 -0.001437 -0.001441 0.766691 -0.020040 -0.020036 5 H -0.001438 -0.001441 0.003400 -0.020040 0.766717 -0.020035 6 H -0.001440 0.003400 -0.001437 -0.020036 -0.020035 0.766698 7 N 0.338490 0.338485 0.338482 -0.027540 -0.027550 -0.027548 8 B -0.017534 -0.017537 -0.017537 0.417345 0.417342 0.417345 7 8 1 H 0.338490 -0.017534 2 H 0.338485 -0.017537 3 H 0.338482 -0.017537 4 H -0.027540 0.417345 5 H -0.027550 0.417342 6 H -0.027548 0.417345 7 N 6.475901 0.182855 8 B 0.182855 3.582133 Mulliken charges: 1 1 H 0.302277 2 H 0.302280 3 H 0.302274 4 H -0.116941 5 H -0.116956 6 H -0.116947 7 N -0.591576 8 B 0.035588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315255 8 B -0.315255 APT charges: 1 1 H 0.180605 2 H 0.180599 3 H 0.180586 4 H -0.235360 5 H -0.235412 6 H -0.235405 7 N -0.363327 8 B 0.527712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178464 8 B -0.178464 Electronic spatial extent (au): = 117.9526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5653 Y= -0.0001 Z= -0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5753 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1779 ZZ= 0.1776 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3939 YYY= -1.1448 ZZZ= -1.1066 XYY= 8.1088 XXY= 0.0002 XXZ= 0.0000 XZZ= 8.1087 YZZ= 1.1445 YYZ= 1.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7219 YYYY= -34.2965 ZZZZ= -34.2964 XXXY= 0.0002 XXXZ= 0.0001 YYYX= -0.5634 YYYZ= 0.0001 ZZZX= -0.5456 ZZZY= 0.0000 XXYY= -23.5231 XXZZ= -23.5233 YYZZ= -11.4322 XXYZ= 0.0002 YYXZ= 0.5457 ZZXY= 0.5634 N-N= 4.043518843718D+01 E-N=-2.729569053514D+02 KE= 8.236637974448D+01 Exact polarizability: 22.955 0.000 24.112 0.000 -0.001 24.112 Approx polarizability: 26.342 0.001 31.245 0.001 0.000 31.244 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 --- -0.0017 -0.0013 -0.0009 16.9040 23.2865 47.7745 Low frequencies --- 267.8653 632.3298 638.5009 Diagonal vibrational polarizability: 5.0238330 2.5455019 2.5455946 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 -- 267.8637 632.3297 638.5009 Red. masses -- 1.0078 4.9970 1.0453 Frc consts -- 0.0426 1.1772 0.2511 IR Inten -- 0.0000 14.0067 3.5534 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.32 0.32 0.37 -0.01 0.00 0.59 -0.12 -0.13 2 1 0.00 -0.11 -0.43 0.35 0.00 0.00 -0.29 -0.13 -0.16 3 1 0.00 0.43 0.12 0.36 0.00 0.00 -0.30 -0.15 -0.13 4 1 0.00 -0.26 0.26 -0.28 -0.02 -0.02 0.46 -0.07 -0.08 5 1 0.00 0.35 0.10 -0.29 -0.01 0.03 -0.23 -0.11 -0.09 6 1 0.00 -0.09 -0.35 -0.29 0.03 -0.01 -0.22 -0.08 -0.12 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.03 0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.02 0.02 4 5 6 A A A Frequencies -- 640.6527 1069.1294 1070.1037 Red. masses -- 1.0451 1.3344 1.3346 Frc consts -- 0.2527 0.8986 0.9004 IR Inten -- 3.5186 40.4662 40.5550 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.15 -0.15 -0.45 0.05 0.05 0.00 0.09 -0.09 2 1 0.51 0.12 -0.14 0.23 0.06 0.10 0.39 0.04 -0.08 3 1 -0.50 0.15 -0.12 0.22 0.10 0.06 -0.39 0.08 -0.04 4 1 -0.01 0.11 -0.11 0.63 -0.03 -0.03 0.00 -0.12 0.12 5 1 -0.39 0.10 -0.07 -0.31 -0.14 -0.06 0.55 -0.09 0.01 6 1 0.40 0.07 -0.10 -0.32 -0.06 -0.14 -0.54 -0.01 0.09 7 7 0.00 -0.03 0.03 0.00 -0.07 -0.07 0.00 -0.07 0.07 8 5 0.00 -0.02 0.02 0.00 0.10 0.10 0.00 0.10 -0.10 7 8 9 A A A Frequencies -- 1196.5142 1203.8768 1204.0441 Red. masses -- 1.1451 1.0609 1.0610 Frc consts -- 0.9659 0.9059 0.9063 IR Inten -- 108.9878 3.4889 3.6676 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 3 1 -0.02 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 4 1 0.56 -0.13 -0.13 0.00 -0.53 0.53 0.26 -0.09 -0.09 5 1 0.54 -0.02 0.17 -0.24 -0.34 -0.21 -0.16 0.65 0.10 6 1 0.54 0.17 -0.02 0.24 0.21 0.33 -0.16 0.09 0.65 7 7 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 0.05 -0.05 0.00 -0.05 -0.05 10 11 12 A A A Frequencies -- 1329.3630 1676.2543 1676.3618 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2278 1.7476 1.7476 IR Inten -- 113.4216 27.5826 27.5299 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.15 -0.15 0.29 -0.13 -0.08 -0.01 -0.53 0.53 2 1 0.53 0.21 -0.05 -0.13 0.10 0.66 0.25 0.22 0.30 3 1 0.53 -0.06 0.20 -0.15 0.63 0.09 -0.24 -0.36 -0.23 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 7 7 -0.11 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 -0.04 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 2470.3268 2530.2232 2530.3849 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2156 4.2162 IR Inten -- 67.2369 231.3150 231.4493 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 4 1 -0.15 -0.39 -0.40 0.21 0.54 0.54 0.04 0.10 0.13 5 1 -0.15 -0.15 0.54 -0.14 -0.15 0.50 0.16 0.14 -0.56 6 1 -0.15 0.54 -0.14 -0.07 0.23 -0.07 -0.20 0.72 -0.18 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 -0.06 -0.09 0.00 -0.09 0.06 16 17 18 A A A Frequencies -- 3462.4390 3579.3745 3579.4668 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2437 8.2443 IR Inten -- 2.5115 27.9243 27.9297 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.39 -0.39 0.28 0.53 0.54 0.02 0.06 0.04 2 1 -0.18 0.53 -0.14 -0.16 0.42 -0.12 0.23 -0.61 0.15 3 1 -0.18 -0.14 0.53 -0.12 -0.10 0.31 -0.26 -0.18 0.67 4 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 7 0.04 0.00 0.00 0.00 -0.06 -0.05 0.00 0.05 -0.06 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 -- 24.56483 103.12976 103.13050 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83985 0.83985 Rotational constants (GHZ): 73.46850 17.49971 17.49959 Zero-point vibrational energy 183969.0 (Joules/Mol) 43.96964 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 385.40 909.78 918.66 921.76 1538.24 (Kelvin) 1539.64 1721.51 1732.11 1732.35 1912.65 2411.75 2411.91 3554.24 3640.42 3640.66 4981.67 5149.92 5150.05 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.001 59.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.039 3.080 Vibration 1 0.673 1.732 1.610 Q Log10(Q) Ln(Q) Total Bot 0.376853D-21 -21.423828 -49.330186 Total V=0 0.639886D+11 10.806103 24.881971 Vib (Bot) 0.957283D-32 -32.018960 -73.726380 Vib (Bot) 1 0.722275D+00 -0.141297 -0.325349 Vib (V=0) 0.162544D+01 0.210971 0.485778 Vib (V=0) 1 0.137845D+01 0.139392 0.320963 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578614D+04 3.762389 8.663221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055684 -0.000069641 0.000062243 2 1 0.000048870 0.000102444 0.000029479 3 1 0.000048435 -0.000034197 -0.000094137 4 1 -0.000049020 0.000083215 -0.000082277 5 1 -0.000034681 0.000037710 0.000109677 6 1 -0.000037185 -0.000108715 -0.000028163 7 7 -0.000050172 -0.000006725 0.000014180 8 5 0.000018070 -0.000004091 -0.000011003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109677 RMS 0.000059836 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 --- 0.00274 0.01755 0.01767 0.04247 0.05834 Eigenvalues --- 0.05837 0.08908 0.08912 0.12359 0.14024 Eigenvalues --- 0.14026 0.19805 0.30432 0.50805 0.50811 Eigenvalues --- 0.61172 0.94697 0.94712 Angle between quadratic step and forces= 50.93 degrees. Linear search not attempted -- first point. TrRot= -0.000005 -0.000005 0.000001 0.000000 0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07269 0.00006 0.00000 0.00067 0.00066 -2.07204 Y1 1.25457 -0.00007 0.00000 -0.00042 -0.00043 1.25414 Z1 -1.28604 0.00006 0.00000 -0.00019 -0.00018 -1.28622 X2 -2.07257 0.00005 0.00000 0.00050 0.00049 -2.07208 Y2 -1.74114 0.00010 0.00000 0.00008 0.00008 -1.74107 Z2 -0.44340 0.00003 0.00000 0.00048 0.00049 -0.44292 X3 -2.07262 0.00005 0.00000 0.00056 0.00056 -2.07206 Y3 0.48650 -0.00003 0.00000 0.00027 0.00026 0.48677 Z3 1.72955 -0.00009 0.00000 -0.00022 -0.00021 1.72934 X4 2.34677 -0.00005 0.00000 -0.00068 -0.00068 2.34609 Y4 -1.54456 0.00008 0.00000 0.00016 0.00015 -1.54441 Z4 1.58455 -0.00008 0.00000 -0.00055 -0.00056 1.58399 X5 2.34646 -0.00003 0.00000 -0.00040 -0.00041 2.34605 Y5 -0.60005 0.00004 0.00000 0.00053 0.00053 -0.59952 Z5 -2.12997 0.00011 0.00000 0.00036 0.00035 -2.12962 X6 2.34655 -0.00004 0.00000 -0.00048 -0.00049 2.34606 Y6 2.14464 -0.00011 0.00000 -0.00056 -0.00056 2.14408 Z6 0.54523 -0.00003 0.00000 0.00014 0.00013 0.54536 X7 -1.38188 -0.00005 0.00000 0.00030 0.00029 -1.38159 Y7 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 Z7 0.00000 0.00001 0.00000 0.00004 0.00004 0.00005 X8 1.77025 0.00002 0.00000 -0.00042 -0.00043 1.76982 Y8 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 Z8 0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.795282D-07 Optimization completed. -- Stationary point found. 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00002379,0.00001058,0.39520820||-0.00005568,0.00006964,-0.00006224,-0. 00004887,-0.00010244,-0.00002948,-0.00004843,0.00003420,0.00009414,0.0 0004902,-0.00008321,0.00008228,0.00003468,-0.00003771,-0.00010968,0.00 003719,0.00010871,0.00002816,0.00005017,0.00000672,-0.00001418,-0.0000 1807,0.00000409,0.00001100|||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 06 13:38:08 2014.