Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79778/Gau-27061.inp" -scrdir="/home/scan-user-1/run/79778/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27062. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 11-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5407381.cx1b/rwf ----------------------------------------- # 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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24166 1.04412 0.53018 H -1.24174 -0.06289 -1.1693 H -1.2418 -0.98117 0.63912 H 1.09673 -0.84774 -0.43047 H 1.09682 0.79665 -0.51889 H 1.09678 0.05101 0.94938 N 0.73127 0. 0. B -0.93681 0.00001 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 -1.241656 1.044124 0.530175 2 1 0 -1.241740 -0.062886 -1.169301 3 1 0 -1.241801 -0.981173 0.639122 4 1 0 1.096731 -0.847743 -0.430474 5 1 0 1.096822 0.796649 -0.518890 6 1 0 1.096784 0.051011 0.949383 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028223 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157540 2.574939 2.574990 0.000000 5 H 2.574929 2.575016 3.157657 1.646767 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646755 7 N 2.294282 2.294337 2.294382 1.018591 1.018590 8 B 1.210038 1.210046 1.210045 2.244833 2.244891 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 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 1.241656 1.034687 -0.548363 2 1 0 1.241740 -0.042417 1.170222 3 1 0 1.241801 -0.992206 -0.621856 4 1 0 -1.096731 -0.840081 0.445241 5 1 0 -1.096822 0.805606 0.504872 6 1 0 -1.096784 0.034392 -0.950130 7 7 0 -0.731271 -0.000003 0.000004 8 5 0 0.936808 0.000008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681073 17.4992736 17.4992370 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 40.4350499294 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=2587155. 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) = -83.2246901760 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 7.81D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.09D-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= 3.11D-15 Solved reduced A of dimension 124 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 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44796 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90645 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766736 -0.020037 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766733 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766710 -0.001438 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001438 0.418969 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418958 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418966 7 N -0.027552 -0.027546 -0.027542 0.338484 0.338489 0.338487 8 B 0.417340 0.417338 0.417344 -0.017537 -0.017533 -0.017534 7 8 1 H -0.027552 0.417340 2 H -0.027546 0.417338 3 H -0.027542 0.417344 4 H 0.338484 -0.017537 5 H 0.338489 -0.017533 6 H 0.338487 -0.017534 7 N 6.475930 0.182847 8 B 0.182847 3.582060 Mulliken charges: 1 1 H -0.116971 2 H -0.116971 3 H -0.116957 4 H 0.302273 5 H 0.302277 6 H 0.302273 7 N -0.591598 8 B 0.035674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315225 8 B -0.315225 APT charges: 1 1 H -0.235411 2 H -0.235398 3 H -0.235390 4 H 0.180591 5 H 0.180600 6 H 0.180588 7 N -0.363361 8 B 0.527782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178418 8 B -0.178418 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5650 Y= -0.0002 Z= 0.0000 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5751 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3933 YYY= -0.1732 ZZZ= -1.5825 XYY= -8.1087 XXY= 0.0001 XXZ= -0.0001 XZZ= -8.1087 YZZ= 0.1725 YYZ= 1.5824 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= -0.0005 XXXZ= 0.0000 YYYX= 0.0848 YYYZ= 0.0000 ZZZX= 0.7796 ZZZY= 0.0001 XXYY= -23.5234 XXZZ= -23.5235 YYZZ= -11.4321 XXYZ= 0.0002 YYXZ= -0.7796 ZZXY= -0.0851 N-N= 4.043504992943D+01 E-N=-2.729566958471D+02 KE= 8.236643076772D+01 Exact polarizability: 22.953 -0.001 24.110 0.001 0.000 24.110 Approx polarizability: 26.342 -0.001 31.244 0.000 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 --- -0.0006 0.0003 0.0003 18.4763 23.1317 41.3195 Low frequencies --- 266.3031 632.3364 639.4683 Diagonal vibrational polarizability: 5.0213819 2.5466643 2.5461531 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 -- 266.2985 632.3363 639.4682 Red. masses -- 1.0078 4.9935 1.0452 Frc consts -- 0.0421 1.1764 0.2518 IR Inten -- 0.0000 13.9940 3.5521 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 -0.32 -0.29 -0.03 0.01 0.43 -0.07 0.09 2 1 0.00 0.36 0.01 -0.28 0.00 -0.04 -0.35 -0.10 0.08 3 1 0.00 -0.19 0.31 -0.29 0.03 0.01 -0.09 -0.10 0.12 4 1 0.00 -0.21 -0.40 0.35 0.00 0.00 0.56 -0.11 0.14 5 1 0.00 -0.24 0.38 0.35 0.00 0.00 -0.11 -0.14 0.16 6 1 0.00 0.45 0.02 0.37 0.00 -0.01 -0.44 -0.14 0.13 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 -- 640.1593 1069.2039 1069.6021 Red. masses -- 1.0452 1.3347 1.3346 Frc consts -- 0.2524 0.8990 0.8996 IR Inten -- 3.5465 40.5439 40.5112 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.10 0.11 0.62 -0.05 0.00 -0.10 -0.07 -0.15 2 1 -0.30 0.12 0.07 -0.23 -0.16 0.01 0.59 -0.06 -0.04 3 1 0.45 0.07 0.08 -0.39 -0.09 0.10 -0.49 0.03 -0.10 4 1 -0.19 0.14 0.15 -0.44 0.07 -0.01 0.07 0.05 0.12 5 1 0.58 0.12 0.13 0.28 0.09 -0.06 0.35 0.00 0.10 6 1 -0.38 0.16 0.12 0.16 0.12 -0.02 -0.42 0.04 0.07 7 7 0.00 -0.03 -0.03 0.00 -0.10 0.03 0.00 -0.03 -0.10 8 5 0.00 -0.02 -0.02 0.00 0.13 -0.04 0.00 0.04 0.13 7 8 9 A A A Frequencies -- 1196.7374 1203.6201 1203.8714 Red. masses -- 1.1451 1.0608 1.0610 Frc consts -- 0.9663 0.9054 0.9060 IR Inten -- 108.7272 3.5159 3.6864 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.17 0.06 0.10 0.29 0.65 0.24 -0.22 -0.15 2 1 0.53 0.02 -0.17 0.20 0.57 -0.07 -0.23 0.49 0.12 3 1 0.55 0.17 0.06 -0.27 -0.19 0.06 -0.08 0.36 -0.64 4 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 6 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 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 -- 1329.8004 1676.4147 1676.5339 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2287 1.7478 1.7479 IR Inten -- 113.6804 27.5670 27.5261 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 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 3 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 4 1 0.53 -0.19 0.10 -0.11 0.37 0.58 -0.26 -0.02 -0.33 5 1 0.53 0.18 0.11 -0.17 -0.39 0.46 0.23 -0.13 0.44 6 1 0.53 0.01 -0.21 0.28 0.09 -0.15 0.03 -0.74 -0.04 7 7 -0.11 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 0.00 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 -- 2470.3794 2530.3823 2530.4240 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2161 4.2164 IR Inten -- 67.2411 231.3054 231.3634 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.49 -0.26 -0.08 -0.25 0.12 0.20 0.64 -0.35 2 1 0.15 -0.02 0.56 0.21 -0.03 0.77 -0.03 -0.01 -0.12 3 1 0.15 -0.47 -0.30 -0.14 0.42 0.25 -0.17 0.51 0.33 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 -0.01 -0.10 0.00 -0.10 0.01 16 17 18 A A A Frequencies -- 3462.6457 3579.4812 3579.5654 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2441 8.2446 IR Inten -- 2.5110 27.9261 27.9297 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.18 0.48 -0.26 -0.20 -0.49 0.25 0.20 0.46 -0.26 5 1 0.18 -0.46 -0.29 -0.07 0.16 0.08 -0.28 0.63 0.40 6 1 0.18 -0.02 0.55 0.27 -0.02 0.73 0.08 -0.02 0.21 7 7 -0.04 0.00 0.00 0.00 0.03 -0.08 0.00 -0.08 -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 -- 24.56496 103.13235 103.13257 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) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46811 17.49927 17.49924 Zero-point vibrational energy 183967.3 (Joules/Mol) 43.96923 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.14 909.79 920.05 921.05 1538.34 (Kelvin) 1538.92 1721.84 1731.74 1732.10 1913.28 2411.98 2412.16 3554.32 3640.65 3640.71 4981.97 5150.07 5150.19 Zero-point correction= 0.070069 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.601 6.041 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378169D-21 -21.422314 -49.326700 Total V=0 0.641679D+11 10.807318 24.884768 Vib (Bot) 0.960601D-32 -32.017457 -73.722919 Vib (Bot) 1 0.727094D+00 -0.138409 -0.318699 Vib (V=0) 0.162995D+01 0.212174 0.488550 Vib (V=0) 1 0.138242D+01 0.140640 0.323836 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578629D+04 3.762400 8.663246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000038945 -0.000103921 -0.000048435 2 1 0.000045405 0.000003572 0.000118573 3 1 0.000044215 0.000095911 -0.000060225 4 1 -0.000049162 0.000087566 0.000034746 5 1 -0.000048061 -0.000076869 0.000049046 6 1 -0.000063133 -0.000003086 -0.000096934 7 7 0.000069045 -0.000017228 0.000020146 8 5 -0.000037254 0.000014054 -0.000016918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118573 RMS 0.000060631 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 0.01764 0.04247 0.05834 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14024 Eigenvalues --- 0.14028 0.19817 0.30434 0.50807 0.50815 Eigenvalues --- 0.61183 0.94700 0.94709 Angle between quadratic step and forces= 54.41 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000001 -0.000012 -0.000002 -0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34639 0.00004 0.00000 0.00051 0.00052 -2.34587 Y1 1.97311 -0.00010 0.00000 -0.00029 -0.00028 1.97283 Z1 1.00189 -0.00005 0.00000 -0.00046 -0.00047 1.00141 X2 -2.34655 0.00005 0.00000 0.00044 0.00044 -2.34610 Y2 -0.11884 0.00000 0.00000 -0.00039 -0.00039 -0.11922 Z2 -2.20966 0.00012 0.00000 0.00052 0.00050 -2.20916 X3 -2.34666 0.00004 0.00000 0.00066 0.00065 -2.34601 Y3 -1.85415 0.00010 0.00000 0.00066 0.00067 -1.85348 Z3 1.20777 -0.00006 0.00000 0.00010 0.00009 1.20785 X4 2.07252 -0.00005 0.00000 -0.00049 -0.00049 2.07203 Y4 -1.60200 0.00009 0.00000 0.00034 0.00034 -1.60167 Z4 -0.81348 0.00003 0.00000 -0.00040 -0.00041 -0.81388 X5 2.07269 -0.00005 0.00000 -0.00047 -0.00046 2.07223 Y5 1.50545 -0.00008 0.00000 0.00011 0.00010 1.50555 Z5 -0.98056 0.00005 0.00000 0.00048 0.00046 -0.98010 X6 2.07262 -0.00006 0.00000 -0.00080 -0.00079 2.07183 Y6 0.09640 0.00000 0.00000 -0.00046 -0.00046 0.09593 Z6 1.79407 -0.00010 0.00000 -0.00007 -0.00008 1.79399 X7 1.38190 0.00007 0.00000 -0.00023 -0.00022 1.38168 Y7 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 Z7 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00004 X8 -1.77031 -0.00004 0.00000 0.00034 0.00035 -1.76996 Y8 0.00002 0.00001 0.00000 0.00005 0.00006 0.00007 Z8 0.00001 -0.00002 0.00000 -0.00005 -0.00006 -0.00006 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.738920D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 11:53:48 2013.