Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79600/Gau-21735.inp" -scrdir="/home/scan-user-1/run/79600/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21736. 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 9-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5398491.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 FREQ ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24166 1.04412 0.53017 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 B -0.93681 0.00001 0. N 0.73127 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 -1.241656 1.044125 0.530173 2 1 0 -1.241740 -0.062889 -1.169301 3 1 0 -1.241801 -0.981171 0.639124 4 1 0 1.096731 -0.847744 -0.430472 5 1 0 1.096822 0.796648 -0.518892 6 1 0 1.096784 0.051014 0.949383 7 5 0 -0.936808 0.000008 0.000003 8 7 0 0.731271 -0.000003 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028224 2.028212 0.000000 4 H 3.157540 2.574939 2.574989 0.000000 5 H 2.574929 2.575016 3.157657 1.646767 0.000000 6 H 2.574938 3.157608 2.575004 1.646744 1.646755 7 B 1.210038 1.210046 1.210045 2.244833 2.244892 8 N 2.294282 2.294337 2.294382 1.018591 1.018590 6 7 8 6 H 0.000000 7 B 2.244865 0.000000 8 N 1.018596 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 1.050668 -0.517086 2 1 0 1.241740 -0.077494 1.168424 3 1 0 1.241801 -0.973109 -0.651333 4 1 0 -1.096731 -0.853056 0.419846 5 1 0 -1.096822 0.790102 0.528805 6 1 0 -1.096784 0.062872 -0.948671 7 5 0 0.936808 0.000008 -0.000003 8 7 0 -0.731271 -0.000003 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681101 17.4992731 17.4992377 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 40.4350493990 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) = -83.2246898034 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 7.79D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.86D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 0.47855 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 1.44148 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 2.69152 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90646 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 0.766737 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766731 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020039 0.766706 -0.001438 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001438 0.418970 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418957 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418967 7 B 0.417339 0.417339 0.417345 -0.017537 -0.017533 -0.017534 8 N -0.027552 -0.027546 -0.027542 0.338485 0.338489 0.338487 7 8 1 H 0.417339 -0.027552 2 H 0.417339 -0.027546 3 H 0.417345 -0.027542 4 H -0.017537 0.338485 5 H -0.017533 0.338489 6 H -0.017534 0.338487 7 B 3.582065 0.182847 8 N 0.182847 6.475928 Mulliken charges: 1 1 H -0.116972 2 H -0.116968 3 H -0.116955 4 H 0.302273 5 H 0.302277 6 H 0.302272 7 B 0.035669 8 N -0.591596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315227 8 N 0.315227 APT charges: 1 1 H -0.235405 2 H -0.235410 3 H -0.235383 4 H 0.180593 5 H 0.180601 6 H 0.180588 7 B 0.527780 8 N -0.363364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178419 8 N 0.178419 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= -0.0002 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= -0.0002 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3932 YYY= -0.3147 ZZZ= -1.5606 XYY= -8.1087 XXY= 0.0001 XXZ= -0.0001 XZZ= -8.1087 YZZ= 0.3140 YYZ= 1.5605 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= 0.1544 YYYZ= 0.0000 ZZZX= 0.7688 ZZZY= 0.0001 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= 0.0002 YYXZ= -0.7689 ZZXY= -0.1548 N-N= 4.043504939899D+01 E-N=-2.729566946741D+02 KE= 8.236643020029D+01 Exact polarizability: 22.954 -0.001 24.111 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 --- -0.0014 -0.0007 -0.0007 17.8653 22.5681 40.7538 Low frequencies --- 266.1825 632.3177 639.1301 Diagonal vibrational polarizability: 5.0219634 2.5468395 2.5468297 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 -- 266.1816 632.3176 639.1300 Red. masses -- 1.0078 4.9959 1.0452 Frc consts -- 0.0421 1.1769 0.2515 IR Inten -- 0.0000 14.0003 3.5550 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.16 -0.33 0.29 0.03 -0.01 0.44 -0.07 0.08 2 1 0.00 0.36 0.02 0.28 0.00 0.03 -0.33 -0.11 0.07 3 1 0.00 -0.20 0.30 0.29 -0.03 -0.02 -0.11 -0.10 0.11 4 1 0.00 -0.20 -0.40 -0.36 0.00 0.00 0.56 -0.12 0.13 5 1 0.00 -0.25 0.37 -0.35 0.00 0.00 -0.14 -0.15 0.15 6 1 0.00 0.45 0.03 -0.37 0.00 0.01 -0.42 -0.15 0.12 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.02 -0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.03 -0.03 4 5 6 A A A Frequencies -- 640.1907 1069.1247 1069.5689 Red. masses -- 1.0452 1.3344 1.3348 Frc consts -- 0.2524 0.8987 0.8997 IR Inten -- 3.5507 40.5006 40.5502 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.09 0.12 0.63 -0.03 0.03 -0.06 0.08 0.15 2 1 -0.32 0.11 0.08 -0.36 -0.14 0.01 -0.51 0.10 0.04 3 1 0.44 0.07 0.09 -0.26 -0.10 0.12 0.57 -0.01 0.08 4 1 -0.16 0.13 0.16 -0.45 0.06 -0.04 0.04 -0.06 -0.11 5 1 0.57 0.11 0.14 0.19 0.09 -0.08 -0.41 -0.02 -0.08 6 1 -0.40 0.15 0.13 0.26 0.11 -0.03 0.37 -0.07 -0.06 7 5 0.00 -0.02 -0.02 0.00 0.12 -0.07 0.00 -0.07 -0.12 8 7 0.00 -0.03 -0.03 0.00 -0.09 0.05 0.00 0.05 0.09 7 8 9 A A A Frequencies -- 1196.7284 1203.5948 1203.9406 Red. masses -- 1.1452 1.0607 1.0610 Frc consts -- 0.9664 0.9053 0.9061 IR Inten -- 108.8247 3.4784 3.5913 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.16 0.07 0.12 0.25 0.63 -0.24 0.25 0.24 2 1 0.54 0.03 -0.17 0.16 0.63 -0.03 0.25 -0.41 -0.14 3 1 0.55 0.16 0.08 -0.28 -0.14 -0.03 0.04 -0.40 0.63 4 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 5 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 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 5 -0.11 0.00 0.00 0.00 -0.06 -0.04 0.00 0.04 -0.06 8 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 10 11 12 A A A Frequencies -- 1329.7015 1676.3629 1676.3651 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2285 1.7476 1.7477 IR Inten -- 113.7071 27.5446 27.5496 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 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 4 1 0.53 -0.19 0.09 -0.03 0.34 0.66 -0.28 0.10 -0.13 5 1 0.53 0.18 0.12 -0.23 -0.34 0.29 0.16 -0.27 0.56 6 1 0.53 0.01 -0.21 0.26 0.32 -0.11 0.12 -0.67 -0.11 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 8 7 -0.11 0.00 0.00 0.00 -0.02 -0.06 0.00 0.06 -0.02 13 14 15 A A A Frequencies -- 2470.3732 2530.3621 2530.4298 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2161 4.2163 IR Inten -- 67.2355 231.3590 231.3187 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.50 -0.25 0.20 0.65 -0.33 -0.08 -0.26 0.11 2 1 0.15 -0.04 0.56 -0.03 -0.01 -0.12 0.21 -0.05 0.77 3 1 0.15 -0.46 -0.31 -0.17 0.50 0.35 -0.13 0.41 0.26 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 5 -0.04 0.00 0.00 0.00 -0.10 0.01 0.00 -0.01 -0.10 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 -- 3462.6283 3579.4372 3579.5431 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2439 8.2446 IR Inten -- 2.5114 27.9258 27.9302 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 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 0.49 -0.24 -0.23 -0.55 0.26 0.17 0.41 -0.22 5 1 0.18 -0.46 -0.30 -0.04 0.09 0.04 -0.28 0.63 0.42 6 1 0.18 -0.04 0.55 0.26 -0.04 0.70 0.11 -0.03 0.29 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 0.04 -0.07 0.00 -0.07 -0.04 ------------------- - 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 -- 24.56496 103.13235 103.13256 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 183961.6 (Joules/Mol) 43.96788 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.98 909.76 919.56 921.09 1538.23 (Kelvin) 1538.87 1721.82 1731.70 1732.20 1913.14 2411.91 2411.91 3554.31 3640.62 3640.72 4981.94 5150.01 5150.16 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154623 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.004 59.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.042 3.091 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.379143D-21 -21.421197 -49.324128 Total V=0 0.641868D+11 10.807446 24.885063 Vib (Bot) 0.963075D-32 -32.016340 -73.720346 Vib (Bot) 1 0.727456D+00 -0.138193 -0.318201 Vib (V=0) 0.163043D+01 0.212302 0.488845 Vib (V=0) 1 0.138272D+01 0.140734 0.324052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578628D+04 3.762400 8.663246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037412 -0.000104410 -0.000048166 2 1 0.000046638 0.000002578 0.000118446 3 1 0.000041809 0.000094525 -0.000060754 4 1 -0.000050101 0.000089374 0.000034226 5 1 -0.000046717 -0.000075823 0.000051138 6 1 -0.000062893 -0.000003057 -0.000096800 7 5 -0.000033364 0.000018179 -0.000015570 8 7 0.000067215 -0.000021366 0.000017479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118446 RMS 0.000060458 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 0.01759 0.01765 0.04248 0.05835 Eigenvalues --- 0.05835 0.08907 0.08908 0.12361 0.14023 Eigenvalues --- 0.14026 0.19815 0.30432 0.50808 0.50814 Eigenvalues --- 0.61181 0.94695 0.94708 Angle between quadratic step and forces= 59.12 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000003 -0.000010 -0.000002 0.000000 -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 0.00046 0.00048 -2.34591 Y1 1.97311 -0.00010 0.00000 -0.00021 -0.00020 1.97291 Z1 1.00188 -0.00005 0.00000 -0.00062 -0.00063 1.00125 X2 -2.34655 0.00005 0.00000 0.00049 0.00049 -2.34606 Y2 -0.11884 0.00000 0.00000 -0.00060 -0.00059 -0.11943 Z2 -2.20966 0.00012 0.00000 0.00053 0.00052 -2.20914 X3 -2.34666 0.00004 0.00000 0.00063 0.00063 -2.34604 Y3 -1.85414 0.00009 0.00000 0.00076 0.00077 -1.85337 Z3 1.20777 -0.00006 0.00000 0.00024 0.00023 1.20800 X4 2.07252 -0.00005 0.00000 -0.00052 -0.00052 2.07200 Y4 -1.60200 0.00009 0.00000 0.00044 0.00044 -1.60157 Z4 -0.81347 0.00003 0.00000 -0.00061 -0.00062 -0.81409 X5 2.07269 -0.00005 0.00000 -0.00046 -0.00045 2.07224 Y5 1.50545 -0.00008 0.00000 0.00023 0.00022 1.50567 Z5 -0.98056 0.00005 0.00000 0.00066 0.00065 -0.97991 X6 2.07262 -0.00006 0.00000 -0.00077 -0.00076 2.07186 Y6 0.09640 0.00000 0.00000 -0.00067 -0.00068 0.09572 Z6 1.79407 -0.00010 0.00000 -0.00007 -0.00008 1.79399 X7 -1.77031 -0.00003 0.00000 0.00036 0.00037 -1.76995 Y7 0.00002 0.00002 0.00000 0.00006 0.00007 0.00009 Z7 0.00001 -0.00002 0.00000 -0.00004 -0.00005 -0.00004 X8 1.38190 0.00007 0.00000 -0.00023 -0.00023 1.38167 Y8 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 Z8 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.756294D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 56.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 9 15:49:42 2013.