Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. 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 06-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\nh3\JS_NH3BH3_631g_freq .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; ---------- NH3BH3freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 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 -1.170915 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596407 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466462 -0.828463 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 2.028204 0.000000 3 H 2.028204 2.028201 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 2.575009 3.157624 2.575003 1.646763 1.646760 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 1.018603 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 0.097539 1.248515 1.159681 2 1 0 -1.051189 -0.418846 1.277776 3 1 0 0.970743 -0.578184 1.279260 4 1 0 -0.079599 -1.019693 -1.029946 5 1 0 -0.788585 0.463459 -1.127054 6 1 0 0.853085 0.334091 -1.125850 7 5 0 0.004299 0.063244 0.934652 8 7 0 -0.003356 -0.049366 -0.729589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686078 17.4993007 17.4992912 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 40.4349854946 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-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) = -83.2246888974 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 1.21D-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= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-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= 8.88D-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 0.78872 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 3.582089 0.182850 8 N 0.182850 6.475919 Mulliken charges: 1 1 H -0.116957 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 -0.235383 2 H -0.235389 3 H -0.235388 4 H 0.180593 5 H 0.180591 6 H 0.180591 7 B 0.527710 8 N -0.363325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178450 8 N 0.178450 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0255 Y= -0.3757 Z= -5.5524 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5775 ZZ= -16.1058 XY= -0.0002 XZ= -0.0024 YZ= -0.0359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1753 ZZ= -0.3530 XY= -0.0002 XZ= -0.0024 YZ= -0.0359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2598 YYY= -3.1774 ZZZ= -18.3780 XYY= -0.4078 XXY= 0.9968 XXZ= -8.1962 XZZ= -0.0108 YZZ= -0.1560 YYZ= -7.9574 XYZ= 0.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3011 YYYY= -34.4224 ZZZZ= -106.3926 XXXY= -0.0341 XXXZ= -0.3480 YYYX= 0.0292 YYYZ= -1.6982 ZZZX= -0.1645 ZZZY= -2.4245 XXYY= -11.5885 XXZZ= -23.3638 YYZZ= -23.6260 XXYZ= -1.5701 YYXZ= 0.1254 ZZXY= -0.0214 N-N= 4.043498549457D+01 E-N=-2.729565403382D+02 KE= 8.236638676442D+01 Exact polarizability: 24.110 0.000 24.105 -0.005 -0.078 22.958 Approx polarizability: 31.244 -0.002 31.222 -0.022 -0.330 26.365 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 --- -0.0008 0.0006 0.0008 16.9814 17.2565 37.2620 Low frequencies --- 265.8828 632.2123 639.3451 Diagonal vibrational polarizability: 2.5468109 2.5580667 5.0143410 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 -- 265.8828 632.2123 639.3451 Red. masses -- 1.0078 5.0012 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0319 3.5490 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.03 0.00 0.00 0.05 0.29 -0.15 0.03 -0.11 2 1 0.16 -0.33 0.02 -0.03 0.01 0.29 -0.12 0.04 -0.33 3 1 0.21 0.30 -0.02 0.03 0.00 0.29 -0.11 0.05 0.44 4 1 -0.45 0.04 0.00 0.00 -0.02 -0.36 -0.20 0.05 -0.14 5 1 0.25 0.37 -0.03 0.00 -0.03 -0.36 -0.17 0.08 0.56 6 1 0.19 -0.40 0.03 0.00 -0.03 -0.36 -0.18 0.05 -0.43 7 5 0.00 0.00 0.00 0.00 0.03 0.48 0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.02 -0.36 0.04 -0.01 0.00 4 5 6 A A A Frequencies -- 639.3632 1069.3460 1069.3472 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5493 40.5064 40.5049 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.07 0.45 -0.03 0.01 0.62 -0.16 0.01 -0.11 2 1 -0.02 -0.15 -0.31 0.03 -0.15 -0.39 -0.08 0.05 -0.49 3 1 -0.06 -0.15 -0.12 -0.08 -0.15 -0.21 -0.06 0.01 0.59 4 1 -0.06 -0.13 0.58 0.02 0.04 -0.44 0.13 -0.02 0.08 5 1 -0.08 -0.21 -0.15 0.05 0.12 0.15 0.08 -0.03 -0.42 6 1 -0.04 -0.22 -0.39 0.00 0.13 0.28 0.08 -0.03 0.35 7 5 0.01 0.03 0.00 0.03 0.13 -0.01 0.13 -0.03 0.00 8 7 0.01 0.04 0.00 -0.03 -0.10 0.01 -0.10 0.03 0.00 7 8 9 A A A Frequencies -- 1196.4684 1203.7730 1203.7843 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0449 3.4974 3.4997 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.14 0.56 -0.24 -0.09 0.28 0.71 -0.09 0.09 2 1 0.16 0.11 0.54 -0.34 0.65 -0.10 -0.05 -0.22 -0.26 3 1 -0.14 0.13 0.54 0.37 0.34 -0.23 0.24 0.52 0.15 4 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.02 0.00 -0.01 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 7 5 0.00 -0.01 -0.11 0.02 -0.07 0.00 -0.07 -0.02 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 -- 1329.3334 1676.2204 1676.2496 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7475 IR Inten -- 113.5348 27.5523 27.5527 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 4 1 -0.01 -0.17 0.55 0.74 -0.04 -0.04 0.09 -0.14 0.29 5 1 -0.17 0.16 0.52 0.05 0.33 0.24 0.44 0.53 -0.15 6 1 0.19 0.13 0.52 0.09 -0.48 -0.19 -0.34 0.48 -0.21 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 -0.01 -0.11 -0.06 0.01 0.00 -0.01 -0.06 0.00 13 14 15 A A A Frequencies -- 2470.3685 2530.3005 2530.3045 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2159 4.2159 IR Inten -- 67.2095 231.3334 231.3266 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.56 0.11 -0.01 0.12 0.02 0.06 0.78 0.16 2 1 -0.50 -0.23 0.17 0.65 0.30 -0.22 0.26 0.11 -0.09 3 1 0.46 -0.31 0.17 0.50 -0.34 0.19 -0.41 0.26 -0.15 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.01 0.00 0.01 -0.10 0.01 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 -- 3462.6401 3579.5615 3579.6128 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2446 8.2448 IR Inten -- 2.5090 27.9226 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 0.04 0.56 0.14 0.06 0.78 0.23 -0.02 0.00 0.00 5 1 0.45 -0.30 0.20 -0.32 0.19 -0.15 0.54 -0.36 0.27 6 1 -0.49 -0.22 0.20 0.35 0.14 -0.15 0.59 0.27 -0.27 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 -0.01 -0.08 0.01 -0.08 0.01 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 -- 24.56479 103.13219 103.13225 X 0.00459 0.00000 0.99999 Y 0.06751 0.99772 -0.00031 Z 0.99771 -0.06751 -0.00458 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46861 17.49930 17.49929 Zero-point vibrational energy 183950.4 (Joules/Mol) 43.96521 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.55 909.61 919.87 919.90 1538.55 (Kelvin) 1538.55 1721.45 1731.96 1731.97 1912.61 2411.70 2411.75 3554.30 3640.53 3640.54 4981.96 5150.18 5150.26 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381129D-21 -21.418928 -49.318904 Total V=0 0.642330D+11 10.807758 24.885783 Vib (Bot) 0.968126D-32 -32.014068 -73.715116 Vib (Bot) 1 0.728383D+00 -0.137640 -0.316928 Vib (V=0) 0.163161D+01 0.212618 0.489570 Vib (V=0) 1 0.138348D+01 0.140974 0.324604 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 0.000039990 0.000115326 0.000001180 2 1 0.000040518 -0.000056620 -0.000100543 3 1 0.000040062 -0.000059065 0.000099099 4 1 -0.000052069 -0.000100624 -0.000000972 5 1 -0.000051861 0.000049847 -0.000083724 6 1 -0.000052096 0.000047681 0.000084920 7 5 -0.000021298 0.000000554 0.000000411 8 7 0.000056755 0.000002900 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115326 RMS 0.000059748 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 --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14024 0.19805 0.30422 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 0.00052 0.00053 -2.34605 Y1 -2.21271 0.00012 0.00000 0.00050 0.00050 -2.21221 Z1 -0.02389 0.00000 0.00000 0.00000 0.00000 -0.02389 X2 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34604 Y2 1.08567 -0.00006 0.00000 -0.00025 -0.00025 1.08542 Z2 1.92820 -0.00010 0.00000 -0.00043 -0.00043 1.92777 X3 -2.34657 0.00004 0.00000 0.00050 0.00051 -2.34606 Y3 1.12705 -0.00006 0.00000 -0.00026 -0.00026 1.12679 Z3 -1.90432 0.00010 0.00000 0.00043 0.00043 -1.90389 X4 2.07263 -0.00005 0.00000 -0.00056 -0.00055 2.07208 Y4 1.79658 -0.00010 0.00000 -0.00016 -0.00016 1.79642 Z4 0.01939 0.00000 0.00000 0.00000 0.00000 0.01939 X5 2.07266 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y5 -0.91507 0.00005 0.00000 0.00008 0.00008 -0.91499 Z5 1.54618 -0.00008 0.00000 -0.00013 -0.00013 1.54605 X6 2.07265 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y6 -0.88149 0.00005 0.00000 0.00007 0.00007 -0.88141 Z6 -1.56557 0.00008 0.00000 0.00013 0.00013 -1.56543 X7 -1.77029 -0.00002 0.00000 0.00041 0.00042 -1.76988 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 1.38189 0.00006 0.00000 -0.00027 -0.00027 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 0.000583 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.736647D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 15:32:02 2015.