Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4108. 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 26-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\NL_NH3BH3_OPT_631G_DP_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.94947 -0.0495 H -1.09679 -0.51761 -0.79751 H -1.0968 -0.43187 0.84702 H 1.24175 -1.1694 0.06098 H 1.24175 0.53189 -1.04321 H 1.24175 0.6375 0.98224 N -0.73127 0. 0. B 0.9368 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 -1.096802 0.949468 -0.049503 2 1 0 -1.096793 -0.517608 -0.797513 3 1 0 -1.096795 -0.431865 0.847016 4 1 0 1.241745 -1.169398 0.060976 5 1 0 1.241753 0.531890 -1.043214 6 1 0 1.241753 0.637504 0.982238 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574998 3.157626 2.028205 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018604 2.294338 2.294343 8 B 2.244878 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 -0.290912 -1.118635 -0.878032 2 1 0 -0.720734 0.442138 -1.179812 3 1 0 0.869500 0.014736 -1.162177 4 1 0 0.353590 1.355804 0.974634 5 1 0 -1.075618 -0.040082 1.324611 6 1 0 0.882961 -0.566492 1.346336 7 7 0 -0.031591 -0.147074 -0.715627 8 5 0 0.040470 0.188409 0.916766 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685001 17.4992524 17.4992482 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 40.4349558430 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=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) = -83.2246888523 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 1.89D+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 1.30D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.24D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.33D-06. 5 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= 1.33D-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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180590 2 H 0.180592 3 H 0.180592 4 H -0.235388 5 H -0.235389 6 H -0.235385 7 N -0.363334 8 B 0.527722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178440 8 B -0.178440 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2404 Y= -1.1193 Z= -5.4461 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5761 YY= -15.5967 ZZ= -16.0857 XY= -0.0046 XZ= -0.0225 YZ= -0.1049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1767 YY= 0.1561 ZZ= -0.3329 XY= -0.0046 XZ= -0.0225 YZ= -0.1049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0635 YYY= -5.8819 ZZZ= -18.2321 XYY= -1.4299 XXY= -0.5295 XXZ= -8.1995 XZZ= -0.1288 YZZ= -0.5496 YYZ= -7.4391 XYZ= 0.2259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5265 YYYY= -36.8194 ZZZZ= -103.6894 XXXY= -0.4957 XXXZ= -2.0531 YYYX= 0.0310 YYYZ= -6.7158 ZZZX= -1.4943 ZZZY= -7.0290 XXYY= -12.1152 XXZZ= -22.7678 YYZZ= -23.7360 XXYZ= -2.8899 YYXZ= -0.0257 ZZXY= -0.2696 N-N= 4.043495584301D+01 E-N=-2.729564823697D+02 KE= 8.236638537455D+01 Exact polarizability: 24.108 -0.010 24.063 -0.049 -0.228 23.002 Approx polarizability: 31.235 -0.043 31.046 -0.207 -0.965 26.550 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 --- -0.0013 -0.0007 0.0010 16.4395 17.0181 37.2320 Low frequencies --- 265.9102 632.1914 639.3305 Diagonal vibrational polarizability: 2.5513797 2.6471497 4.9213805 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 -- 265.9102 632.1914 639.3304 Red. masses -- 1.0078 5.0016 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0372 3.5498 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.12 0.00 0.01 0.07 0.35 -0.07 -0.03 0.59 2 1 -0.32 -0.31 0.08 0.01 0.07 0.35 -0.12 -0.21 -0.12 3 1 -0.12 0.42 -0.08 0.02 0.07 0.35 -0.09 -0.26 -0.35 4 1 0.35 -0.09 0.00 -0.02 -0.09 -0.27 -0.04 0.00 0.46 5 1 -0.09 0.34 -0.07 0.02 -0.05 -0.28 -0.06 -0.19 -0.28 6 1 -0.26 -0.25 0.06 -0.04 -0.04 -0.29 -0.09 -0.15 -0.10 7 7 0.00 0.00 0.00 0.02 0.07 0.35 0.02 0.04 -0.01 8 5 0.00 0.00 0.00 -0.02 -0.10 -0.47 0.01 0.03 -0.01 4 5 6 A A A Frequencies -- 639.3456 1069.3197 1069.3409 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5485 40.5026 40.5045 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.06 -0.14 -0.08 0.04 0.35 0.10 -0.01 0.29 2 1 -0.14 0.19 0.54 -0.09 -0.06 0.09 0.01 -0.15 -0.42 3 1 -0.18 0.02 -0.43 -0.07 -0.14 -0.40 0.06 -0.08 0.17 4 1 -0.14 0.04 -0.11 0.09 -0.10 -0.48 -0.14 -0.02 -0.40 5 1 -0.12 0.01 -0.34 0.05 0.18 0.56 -0.06 0.10 -0.24 6 1 -0.09 0.13 0.43 0.12 0.09 -0.13 0.02 0.17 0.60 7 7 0.04 -0.02 0.00 0.09 0.06 -0.02 -0.06 0.08 -0.01 8 5 0.03 -0.01 0.00 -0.11 -0.08 0.02 0.08 -0.11 0.02 7 8 9 A A A Frequencies -- 1196.4279 1203.7640 1203.7712 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9058 0.9058 IR Inten -- 109.0407 3.5007 3.4996 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 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 -0.02 0.00 0.02 0.01 0.00 0.00 0.02 4 1 -0.02 -0.05 0.57 0.60 -0.12 -0.17 0.41 -0.17 0.25 5 1 0.19 0.16 0.52 0.12 -0.69 0.02 -0.21 0.21 -0.30 6 1 -0.10 0.23 0.51 -0.14 0.09 0.28 0.52 0.53 -0.10 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 8 5 0.00 -0.02 -0.11 -0.05 0.06 -0.01 -0.06 -0.04 0.01 10 11 12 A A A Frequencies -- 1329.3167 1676.2073 1676.2545 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7475 IR Inten -- 113.5418 27.5532 27.5512 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.09 0.57 0.64 -0.13 -0.15 0.34 -0.17 0.27 2 1 -0.13 0.25 0.50 -0.10 0.16 0.26 0.53 0.52 -0.13 3 1 0.23 0.16 0.50 0.09 -0.66 -0.01 -0.23 0.27 -0.30 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 7 7 0.00 -0.02 -0.11 -0.04 0.04 -0.01 -0.04 -0.04 0.01 8 5 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.3522 2530.2835 2530.3053 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2159 4.2159 IR Inten -- 67.2082 231.3367 231.3268 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 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.15 0.56 0.03 0.18 0.70 0.04 -0.11 -0.35 -0.02 5 1 -0.53 -0.11 0.20 0.63 0.12 -0.24 0.40 0.09 -0.16 6 1 0.40 -0.36 0.21 -0.04 0.01 -0.01 0.56 -0.50 0.30 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 -0.01 -0.04 -0.07 -0.08 0.02 -0.08 0.07 -0.01 16 17 18 A A A Frequencies -- 3462.6512 3579.5950 3579.6054 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2447 8.2448 IR Inten -- 2.5091 27.9228 27.9226 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.55 0.06 0.03 0.18 0.03 0.21 0.76 0.12 2 1 0.40 -0.35 0.24 0.40 -0.36 0.27 -0.38 0.31 -0.24 3 1 -0.52 -0.10 0.23 0.69 0.13 -0.33 0.22 0.02 -0.10 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.01 -0.04 -0.08 0.00 0.00 0.00 -0.08 0.02 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 103.13247 103.13250 X 0.04320 0.00000 0.99907 Y 0.20112 0.97953 -0.00870 Z 0.97861 -0.20131 -0.04232 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46850 17.49925 17.49925 Zero-point vibrational energy 183949.6 (Joules/Mol) 43.96501 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.58 909.58 919.85 919.87 1538.51 (Kelvin) 1538.54 1721.39 1731.95 1731.96 1912.59 2411.69 2411.75 3554.28 3640.51 3640.54 4981.98 5150.23 5150.25 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381247D-21 -21.418794 -49.318596 Total V=0 0.642309D+11 10.807744 24.885750 Vib (Bot) 0.968420D-32 -32.013936 -73.714812 Vib (Bot) 1 0.728298D+00 -0.137691 -0.317044 Vib (V=0) 0.163156D+01 0.212602 0.489534 Vib (V=0) 1 0.138341D+01 0.140952 0.324554 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051909 -0.000098195 0.000004971 2 1 0.000051675 0.000053955 0.000082753 3 1 0.000051574 0.000044837 -0.000087725 4 1 -0.000040130 0.000115779 -0.000006084 5 1 -0.000039613 -0.000052353 0.000102319 6 1 -0.000040013 -0.000062767 -0.000096666 7 7 -0.000055285 -0.000000682 -0.000000296 8 5 0.000019883 -0.000000573 0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115779 RMS 0.000059626 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 --- 0.00270 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12356 0.14023 Eigenvalues --- 0.14024 0.19804 0.30420 0.50806 0.50807 Eigenvalues --- 0.61173 0.94707 0.94708 Angle between quadratic step and forces= 45.31 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000001 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 -2.07266 0.00005 0.00000 0.00059 0.00058 -2.07208 Y1 1.79423 -0.00010 0.00000 -0.00016 -0.00016 1.79408 Z1 -0.09355 0.00000 0.00000 0.00001 0.00001 -0.09354 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y2 -0.97814 0.00005 0.00000 0.00009 0.00009 -0.97805 Z2 -1.50708 0.00008 0.00000 0.00013 0.00013 -1.50695 X3 -2.07264 0.00005 0.00000 0.00057 0.00057 -2.07208 Y3 -0.81611 0.00004 0.00000 0.00007 0.00007 -0.81604 Z3 1.60063 -0.00009 0.00000 -0.00014 -0.00014 1.60049 X4 2.34656 -0.00004 0.00000 -0.00051 -0.00051 2.34604 Y4 -2.20984 0.00012 0.00000 0.00051 0.00051 -2.20934 Z4 0.11523 -0.00001 0.00000 -0.00003 -0.00003 0.11520 X5 2.34657 -0.00004 0.00000 -0.00051 -0.00052 2.34606 Y5 1.00513 -0.00005 0.00000 -0.00023 -0.00023 1.00490 Z5 -1.97139 0.00010 0.00000 0.00045 0.00045 -1.97094 X6 2.34657 -0.00004 0.00000 -0.00052 -0.00052 2.34605 Y6 1.20471 -0.00006 0.00000 -0.00027 -0.00027 1.20444 Z6 1.85616 -0.00010 0.00000 -0.00042 -0.00042 1.85574 X7 -1.38189 -0.00006 0.00000 0.00028 0.00027 -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 1.77030 0.00002 0.00000 -0.00041 -0.00042 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 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.737655D-07 Optimization completed. -- Stationary point found. 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 26 22:26:10 2014.