Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/NH3BH3/Gau-5432.inp" -scrdir="/Users/yf1411/Documents/NH3BH3/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5456. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 31-Jan-2014 ****************************************** %chk=nh3bh3_freq.chk ----------------------------------------- # 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 1.05483 -0.50853 H 1.24174 -0.08699 1.16776 H 1.2418 -0.96779 -0.65922 H -1.09673 -0.85644 0.4129 H -1.09682 0.78578 0.53521 H -1.09678 0.07058 -0.94813 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 1.054835 -0.508531 2 1 0 1.241740 -0.086986 1.167756 3 1 0 1.241801 -0.967785 -0.659219 4 1 0 -1.096731 -0.856439 0.412901 5 1 0 -1.096822 0.785779 0.535208 6 1 0 -1.096784 0.070579 -0.948129 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 2.028224 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 1.646766 0.000000 6 H 2.574938 3.157608 2.575005 1.646744 1.646754 7 N 2.294282 2.294337 2.294382 1.018591 1.018589 8 B 1.210038 1.210047 1.210045 2.244832 2.244892 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 1.052815 -0.512700 2 1 0 1.241740 -0.082365 1.168091 3 1 0 1.241801 -0.970386 -0.655385 4 1 0 -1.096731 -0.854799 0.416286 5 1 0 -1.096822 0.787890 0.532095 6 1 0 -1.096784 0.066827 -0.948401 7 7 0 -0.731271 -0.000003 0.000004 8 5 0 0.936808 0.000008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681075 17.4992730 17.4992376 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 40.4350515151 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) = -83.2246897333 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 4.53D-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= 1.78D-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 2.69151 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 0.418968 7 N -0.027552 -0.027547 -0.027542 0.338485 0.338489 0.338487 8 B 0.417339 0.417339 0.417345 -0.017537 -0.017533 -0.017534 7 8 1 H -0.027552 0.417339 2 H -0.027547 0.417339 3 H -0.027542 0.417345 4 H 0.338485 -0.017537 5 H 0.338489 -0.017533 6 H 0.338487 -0.017534 7 N 6.475927 0.182847 8 B 0.182847 3.582066 Mulliken charges: 1 1 H -0.116972 2 H -0.116968 3 H -0.116955 4 H 0.302272 5 H 0.302277 6 H 0.302272 7 N -0.591595 8 B 0.035668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315227 8 B -0.315227 APT charges: 1 1 H -0.235404 2 H -0.235412 3 H -0.235383 4 H 0.180594 5 H 0.180602 6 H 0.180589 7 N -0.363365 8 B 0.527779 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178419 8 B -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= -0.3342 ZZZ= -1.5565 XYY= -8.1087 XXY= 0.0001 XXZ= -0.0001 XZZ= -8.1087 YZZ= 0.3335 YYZ= 1.5564 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= 0.1640 YYYZ= 0.0000 ZZZX= 0.7668 ZZZY= 0.0001 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= 0.0002 YYXZ= -0.7669 ZZXY= -0.1644 N-N= 4.043505151512D+01 E-N=-2.729566986069D+02 KE= 8.236643101764D+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 --- -2.2121 -1.1044 -0.0001 0.0004 0.0005 4.3753 Low frequencies --- 266.1280 632.3146 639.0903 Diagonal vibrational polarizability: 5.0220681 2.5468700 2.5469481 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 -- 266.1274 632.3145 639.0902 Red. masses -- 1.0078 4.9961 1.0452 Frc consts -- 0.0421 1.1769 0.2515 IR Inten -- 0.0000 14.0013 3.5555 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 0.03 -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 -0.11 0.11 4 1 0.00 -0.20 -0.40 0.36 0.00 0.00 0.56 -0.13 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 0.00 -0.42 -0.16 0.12 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.04 -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 -- 640.1788 1069.1149 1069.5620 Red. masses -- 1.0452 1.3344 1.3349 Frc consts -- 0.2524 0.8987 0.8997 IR Inten -- 3.5516 40.4970 40.5529 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.09 0.12 0.63 -0.03 0.04 -0.07 0.08 0.15 2 1 -0.32 0.11 0.08 -0.38 -0.13 0.01 -0.50 0.10 0.04 3 1 0.44 0.07 0.09 -0.25 -0.10 0.12 0.58 -0.01 0.07 4 1 -0.16 0.13 0.16 -0.44 0.06 -0.04 0.05 -0.06 -0.11 5 1 0.57 0.11 0.14 0.18 0.09 -0.08 -0.41 -0.02 -0.08 6 1 -0.41 0.14 0.13 0.27 0.11 -0.03 0.36 -0.07 -0.06 7 7 0.00 -0.03 -0.04 0.00 -0.09 0.06 0.00 0.06 0.09 8 5 0.00 -0.02 -0.02 0.00 0.11 -0.07 0.00 -0.07 -0.11 7 8 9 A A A Frequencies -- 1196.7264 1203.5952 1203.9444 Red. masses -- 1.1452 1.0607 1.0609 Frc consts -- 0.9664 0.9053 0.9061 IR Inten -- 108.8342 3.4822 3.5736 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.16 0.07 0.12 0.24 0.63 -0.24 0.25 0.26 2 1 0.54 0.03 -0.17 0.15 0.63 -0.03 0.25 -0.40 -0.14 3 1 0.54 0.16 0.08 -0.29 -0.13 -0.04 0.03 -0.41 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 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 -0.06 -0.04 0.00 0.04 -0.06 10 11 12 A A A Frequencies -- 1329.6840 1676.3373 1676.3518 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2284 1.7476 1.7476 IR Inten -- 113.7106 27.5433 27.5511 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 2 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 4 1 0.53 -0.19 0.09 -0.27 0.02 -0.28 -0.09 0.35 0.62 5 1 0.53 0.18 0.12 0.21 -0.18 0.47 -0.19 -0.40 0.41 6 1 0.53 0.02 -0.21 0.06 -0.73 -0.08 0.28 0.16 -0.14 7 7 -0.11 0.00 0.00 0.00 0.06 -0.01 0.00 -0.01 -0.06 8 5 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2470.3712 2530.3518 2530.4328 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2161 4.2163 IR Inten -- 67.2345 231.3582 231.3211 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.50 -0.24 0.20 0.66 -0.33 -0.08 -0.25 0.11 2 1 0.15 -0.04 0.56 -0.03 -0.01 -0.13 0.21 -0.06 0.77 3 1 0.15 -0.46 -0.31 -0.17 0.50 0.35 -0.14 0.42 0.27 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 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 -0.10 0.01 0.00 -0.01 -0.10 16 17 18 A A A Frequencies -- 3462.6306 3579.4351 3579.5448 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2439 8.2446 IR Inten -- 2.5114 27.9259 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 0.40 -0.21 5 1 0.18 -0.45 -0.31 0.03 -0.08 -0.04 -0.28 0.63 0.43 6 1 0.18 -0.04 0.55 -0.26 0.04 -0.70 0.11 -0.04 0.30 7 7 -0.04 0.00 0.00 0.00 -0.04 0.07 0.00 -0.07 -0.04 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 103.13256 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 183960.5 (Joules/Mol) 43.96761 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.90 909.76 919.51 921.07 1538.22 (Kelvin) 1538.86 1721.82 1731.70 1732.21 1913.12 2411.87 2411.89 3554.31 3640.61 3640.72 4981.95 5150.00 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 59.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.043 3.091 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.379358D-21 -21.420951 -49.323562 Total V=0 0.641941D+11 10.807495 24.885177 Vib (Bot) 0.963620D-32 -32.016094 -73.719781 Vib (Bot) 1 0.727624D+00 -0.138093 -0.317970 Vib (V=0) 0.163062D+01 0.212352 0.488958 Vib (V=0) 1 0.138286D+01 0.140777 0.324152 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 -0.000037012 -0.000105420 0.000045986 2 1 -0.000046845 0.000005066 -0.000118471 3 1 -0.000041629 0.000093358 0.000062898 4 1 0.000049994 0.000089888 -0.000032370 5 1 0.000046546 -0.000074241 -0.000052741 6 1 0.000062725 -0.000005079 0.000096485 7 7 -0.000066563 -0.000021498 -0.000017513 8 5 0.000032783 0.000017928 0.000015726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118471 RMS 0.000060366 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 0.01758 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 0.94694 0.94708 Angle between quadratic step and forces= 59.32 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000002 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 -0.00045 -0.00047 2.34592 Y1 1.99335 -0.00011 0.00000 -0.00022 -0.00020 1.99314 Z1 -0.96098 0.00005 0.00000 0.00062 0.00063 -0.96035 X2 2.34655 -0.00005 0.00000 -0.00049 -0.00050 2.34605 Y2 -0.16438 0.00001 0.00000 -0.00060 -0.00059 -0.16497 Z2 2.20674 -0.00012 0.00000 -0.00055 -0.00054 2.20620 X3 2.34666 -0.00004 0.00000 -0.00062 -0.00062 2.34604 Y3 -1.82885 0.00009 0.00000 0.00077 0.00078 -1.82807 Z3 -1.24574 0.00006 0.00000 -0.00023 -0.00022 -1.24597 X4 -2.07252 0.00005 0.00000 0.00053 0.00053 -2.07199 Y4 -1.61844 0.00009 0.00000 0.00044 0.00043 -1.61801 Z4 0.78027 -0.00003 0.00000 0.00063 0.00064 0.78091 X5 -2.07269 0.00005 0.00000 0.00046 0.00045 -2.07224 Y5 1.48491 -0.00007 0.00000 0.00025 0.00024 1.48515 Z5 1.01140 -0.00005 0.00000 -0.00067 -0.00066 1.01074 X6 -2.07262 0.00006 0.00000 0.00076 0.00075 -2.07187 Y6 0.13337 -0.00001 0.00000 -0.00069 -0.00069 0.13268 Z6 -1.79170 0.00010 0.00000 0.00006 0.00007 -1.79164 X7 -1.38190 -0.00007 0.00000 0.00024 0.00023 -1.38167 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 0.00003 0.00000 -0.00036 -0.00037 1.76994 Y8 0.00002 0.00002 0.00000 0.00006 0.00007 0.00009 Z8 -0.00001 0.00002 0.00000 0.00004 0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-1.757061D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 31 13:20:05 2014.