Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5680. 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 10-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\br516\year 2 labs\inorganic_comp\BR_NH3BH3_freq_631G_D P_2.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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 -1.24176 -1.17078 -0.02165 H -1.24175 0.56664 1.02476 H -1.24175 0.60415 -1.0031 H 1.09679 0.9506 0.01758 H 1.0968 -0.49052 0.81445 H 1.0968 -0.46007 -0.83203 B -0.9368 0. 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 -1.241757 -1.170783 -0.021654 2 1 0 -1.241748 0.566641 1.024755 3 1 0 -1.241750 0.604147 -1.003100 4 1 0 1.096789 0.950601 0.017578 5 1 0 1.096802 -0.490519 0.814449 6 1 0 1.096800 -0.460072 -0.832029 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028205 0.000000 3 H 2.028204 2.028202 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157625 2.575004 1.646764 1.646759 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018604 1.668064 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 -0.025349 1.117514 1.289838 2 1 0 -0.997855 -0.660833 1.216851 3 1 0 1.029782 -0.613021 1.215277 4 1 0 0.020429 -0.903633 -1.135750 5 1 0 -0.836269 0.501442 -1.075231 6 1 0 0.810032 0.540268 -1.076507 7 5 0 0.001654 -0.039313 0.935972 8 7 0 -0.001291 0.030690 -0.730620 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685859 17.4993003 17.4992904 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 40.4349826773 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=2589627. 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) = -83.2246888928 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=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 1.88D+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 1.24D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 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 -6.67465 -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 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 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 0.766712 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582090 0.182849 8 N 0.182849 6.475919 Mulliken charges: 1 1 H -0.116956 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035637 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315235 8 N 0.315235 APT charges: 1 1 H -0.235385 2 H -0.235389 3 H -0.235386 4 H 0.180592 5 H 0.180590 6 H 0.180590 7 B 0.527717 8 N -0.363329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178443 8 N 0.178443 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0098 Y= 0.2335 Z= -5.5602 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5760 ZZ= -16.1073 XY= 0.0000 XZ= -0.0009 YZ= 0.0224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1768 ZZ= -0.3545 XY= 0.0000 XZ= -0.0009 YZ= 0.0224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1552 YYY= -0.5632 ZZZ= -18.3879 XYY= 0.0980 XXY= 1.9267 XXZ= -8.0347 XZZ= -0.0039 YZZ= 0.0890 YYZ= -8.1578 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2961 YYYY= -34.5550 ZZZZ= -106.5949 XXXY= -0.0038 XXXZ= -0.0089 YYYX= 0.0110 YYYZ= 2.2964 ZZZX= -0.0637 ZZZY= 1.5199 XXYY= -11.3880 XXZZ= -23.5678 YYZZ= -23.4575 XXYZ= -0.2726 YYXZ= -0.0765 ZZXY= -0.0010 N-N= 4.043498267734D+01 E-N=-2.729565338615D+02 KE= 8.236638579277D+01 Exact polarizability: 24.110 0.000 24.108 -0.002 0.049 22.955 Approx polarizability: 31.244 0.000 31.235 -0.009 0.206 26.351 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 --- 0.0004 0.0009 0.0012 16.4186 17.2680 37.2272 Low frequencies --- 265.8841 632.2034 639.2870 Diagonal vibrational polarizability: 2.5467043 2.5512545 5.0217536 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 -- 265.8840 632.2034 639.2870 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0354 3.5506 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.01 0.00 0.00 0.02 0.29 -0.01 -0.13 0.45 2 1 0.19 -0.31 -0.01 -0.03 -0.03 0.29 0.01 -0.13 -0.28 3 1 0.17 0.32 0.01 0.03 -0.03 0.29 -0.03 -0.14 -0.19 4 1 -0.45 -0.01 0.00 0.00 0.02 -0.36 -0.02 -0.20 0.58 5 1 0.21 0.39 0.02 0.00 0.01 -0.36 -0.03 -0.19 -0.25 6 1 0.23 -0.38 -0.02 0.00 0.01 -0.36 0.00 -0.19 -0.35 7 5 0.00 0.00 0.00 0.00 -0.02 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.02 -0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 639.3617 1069.3190 1069.3583 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5482 40.5039 40.5031 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.01 -0.05 0.00 -0.07 0.63 -0.17 0.00 -0.02 2 1 -0.12 0.05 -0.37 0.06 -0.12 -0.33 -0.07 0.08 -0.53 3 1 -0.12 -0.03 0.42 -0.05 -0.13 -0.31 -0.07 -0.08 0.55 4 1 -0.21 0.02 -0.06 0.00 0.09 -0.44 0.13 0.00 0.01 5 1 -0.18 -0.02 0.54 0.03 0.11 0.22 0.08 0.04 -0.39 6 1 -0.19 0.05 -0.47 -0.03 0.10 0.24 0.09 -0.04 0.38 7 5 0.03 0.00 0.00 0.00 0.14 0.01 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A A A Frequencies -- 1196.4425 1203.7678 1203.7747 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9058 0.9058 IR Inten -- 109.0518 3.4998 3.4989 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.20 0.54 -0.40 -0.13 0.23 0.64 -0.06 0.15 2 1 0.15 0.07 0.55 -0.39 0.64 0.04 -0.13 -0.03 -0.28 3 1 -0.15 0.06 0.55 0.27 0.26 -0.24 0.27 0.61 0.16 4 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 5 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 7 5 0.00 0.00 -0.11 0.04 -0.06 0.00 -0.06 -0.04 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.3115 1676.2191 1676.2419 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5281 27.5524 27.5524 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 -0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.01 4 1 0.01 -0.23 0.52 0.59 -0.09 0.17 -0.47 -0.14 0.22 5 1 -0.19 0.08 0.54 0.29 0.63 0.13 0.25 0.18 -0.26 6 1 0.18 0.09 0.54 -0.19 0.03 -0.28 -0.37 0.64 0.07 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.05 -0.04 0.00 0.04 -0.05 0.00 13 14 15 A A A Frequencies -- 2470.3521 2530.2882 2530.2955 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2097 231.3327 231.3287 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.55 0.17 -0.01 -0.20 -0.07 -0.02 0.75 0.24 2 1 -0.48 -0.30 0.14 0.46 0.30 -0.14 0.48 0.29 -0.14 3 1 0.49 -0.27 0.14 0.66 -0.37 0.19 -0.18 0.08 -0.05 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 0.03 0.00 -0.03 -0.10 0.00 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 -- 3462.6388 3579.5584 3579.6127 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2446 8.2448 IR Inten -- 2.5090 27.9217 27.9228 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 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.01 0.54 0.20 -0.02 0.75 0.31 -0.02 -0.04 -0.02 5 1 0.48 -0.27 0.17 -0.31 0.16 -0.12 0.59 -0.34 0.24 6 1 -0.47 -0.29 0.17 0.36 0.21 -0.15 0.54 0.35 -0.22 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 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 -- 24.56480 103.13219 103.13225 X 0.00177 0.00000 1.00000 Y -0.04197 0.99912 0.00007 Z 0.99912 0.04197 -0.00176 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46859 17.49930 17.49929 Zero-point vibrational energy 183949.3 (Joules/Mol) 43.96493 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.55 909.60 919.79 919.90 1538.51 (Kelvin) 1538.57 1721.41 1731.95 1731.96 1912.58 2411.70 2411.74 3554.28 3640.52 3640.53 4981.96 5150.18 5150.26 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 0.381316D-21 -21.418715 -49.318413 Total V=0 0.642340D+11 10.807765 24.885798 Vib (Bot) 0.968600D-32 -32.013855 -73.714626 Vib (Bot) 1 0.728380D+00 -0.137642 -0.316933 Vib (V=0) 0.163164D+01 0.212624 0.489585 Vib (V=0) 1 0.138348D+01 0.140973 0.324602 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040153 0.000115277 0.000002020 2 1 0.000040064 -0.000055948 -0.000100898 3 1 0.000039951 -0.000059638 0.000098463 4 1 -0.000052180 -0.000100613 -0.000001792 5 1 -0.000051875 0.000050355 -0.000083378 6 1 -0.000052098 0.000047288 0.000085521 7 5 -0.000020883 0.000000371 0.000000597 8 7 0.000056869 0.000002908 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115277 RMS 0.000059735 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 0.30421 0.50806 0.50807 Eigenvalues --- 0.61173 0.94705 0.94708 Angle between quadratic step and forces= 45.48 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000002 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 -2.34658 0.00004 0.00000 0.00053 0.00054 -2.34604 Y1 -2.21246 0.00012 0.00000 0.00050 0.00050 -2.21196 Z1 -0.04092 0.00000 0.00000 0.00001 0.00001 -0.04091 X2 -2.34656 0.00004 0.00000 0.00050 0.00051 -2.34605 Y2 1.07080 -0.00006 0.00000 -0.00025 -0.00025 1.07055 Z2 1.93651 -0.00010 0.00000 -0.00044 -0.00044 1.93607 X3 -2.34657 0.00004 0.00000 0.00050 0.00051 -2.34606 Y3 1.14167 -0.00006 0.00000 -0.00026 -0.00026 1.14141 Z3 -1.89558 0.00010 0.00000 0.00043 0.00043 -1.89516 X4 2.07263 -0.00005 0.00000 -0.00055 -0.00055 2.07208 Y4 1.79638 -0.00010 0.00000 -0.00016 -0.00016 1.79622 Z4 0.03322 0.00000 0.00000 0.00000 0.00000 0.03321 X5 2.07266 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y5 -0.92695 0.00005 0.00000 0.00008 0.00008 -0.92687 Z5 1.53909 -0.00008 0.00000 -0.00013 -0.00013 1.53896 X6 2.07265 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y6 -0.86941 0.00005 0.00000 0.00007 0.00007 -0.86934 Z6 -1.57231 0.00009 0.00000 0.00013 0.00013 -1.57217 X7 -1.77029 -0.00002 0.00000 0.00041 0.00042 -1.76988 Y7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.38189 0.00006 0.00000 -0.00027 -0.00026 1.38163 Y8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.735667D-07 Optimization completed. -- Stationary point found. 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 17:06:45 2018.