Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1856. 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 04-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa7516\2ndYearMO\NHBH_frequ.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17082 -1.2414 H 1.01396 -0.58541 -1.2414 H -1.01396 -0.58541 -1.24139 H 0.00001 -0.9506 1.09695 H 0.82324 0.4753 1.09695 H -0.82324 0.47529 1.09695 B 0. 0. -0.93721 N 0. 0. 0.73134 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 0.000000 1.170816 -1.241400 2 1 0 1.013958 -0.585409 -1.241398 3 1 0 -1.013959 -0.585409 -1.241394 4 1 0 0.000006 -0.950595 1.096951 5 1 0 0.823236 0.475305 1.096951 6 1 0 -0.823242 0.475292 1.096951 7 5 0 0.000000 0.000000 -0.937209 8 7 0 0.000000 0.000000 0.731340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027914 0.000000 3 H 2.027915 2.027917 0.000000 4 H 3.157257 2.574750 2.574752 0.000000 5 H 2.574750 2.574755 3.157255 1.646481 0.000000 6 H 2.574756 3.157256 2.574747 1.646479 1.646478 7 B 1.209687 1.209688 1.209688 2.245315 2.245315 8 N 2.294017 2.294016 2.294014 1.018481 1.018481 6 7 8 6 H 0.000000 7 B 2.245315 0.000000 8 N 1.018480 1.668549 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 -1.241400 -0.619839 -0.993283 2 1 0 -1.241398 -0.550290 1.033438 3 1 0 -1.241394 1.170130 -0.040155 4 1 0 1.096951 0.503247 0.806457 5 1 0 1.096951 -0.950037 0.032594 6 1 0 1.096951 0.446789 -0.839053 7 5 0 -0.937209 0.000000 0.000000 8 7 0 0.731340 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4912124 17.4949138 17.4949099 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 40.4354476062 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= 8.40D-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) = -83.2246888920 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.95D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.12D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.85D-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= 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 -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95673 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27047 2.27047 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766673 -0.020045 -0.020045 0.003400 -0.001437 -0.001437 2 H -0.020045 0.766673 -0.020045 -0.001437 -0.001437 0.003400 3 H -0.020045 -0.020045 0.766674 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.419003 -0.021365 -0.021365 5 H -0.001437 -0.001437 0.003400 -0.021365 0.419003 -0.021365 6 H -0.001437 0.003400 -0.001437 -0.021365 -0.021365 0.419003 7 B 0.417388 0.417388 0.417387 -0.017511 -0.017511 -0.017511 8 N -0.027558 -0.027558 -0.027559 0.338500 0.338500 0.338500 7 8 1 H 0.417388 -0.027558 2 H 0.417388 -0.027558 3 H 0.417387 -0.027559 4 H -0.017511 0.338500 5 H -0.017511 0.338500 6 H -0.017511 0.338500 7 B 3.581785 0.182681 8 N 0.182681 6.476210 Mulliken charges: 1 1 H -0.116940 2 H -0.116940 3 H -0.116940 4 H 0.302211 5 H 0.302211 6 H 0.302211 7 B 0.035904 8 N -0.591717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314916 8 N 0.314916 APT charges: 1 1 H -0.235321 2 H -0.235318 3 H -0.235317 4 H 0.180538 5 H 0.180538 6 H 0.180538 7 B 0.527855 8 N -0.363511 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178102 8 N 0.178102 Electronic spatial extent (au): = 117.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5626 Y= 0.0000 Z= 0.0000 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1041 YY= -15.5738 ZZ= -15.5738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3535 YY= 0.1768 ZZ= 0.1768 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3871 YYY= -1.5820 ZZZ= -0.1634 XYY= 8.1055 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1055 YZZ= 1.5820 YYZ= 0.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7161 YYYY= -34.2844 ZZZZ= -34.2843 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7795 YYYZ= 0.0000 ZZZX= -0.0805 ZZZY= 0.0000 XXYY= -23.5216 XXZZ= -23.5216 YYZZ= -11.4281 XXYZ= 0.0000 YYXZ= 0.0805 ZZXY= 0.7796 N-N= 4.043544760616D+01 E-N=-2.729590245093D+02 KE= 8.236778399922D+01 Exact polarizability: 22.949 0.000 24.103 0.000 0.000 24.103 Approx polarizability: 26.337 0.000 31.233 0.000 0.000 31.233 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 --- -12.0212 0.0005 0.0006 0.0010 9.2159 10.3218 Low frequencies --- 262.8497 631.2224 638.0448 Diagonal vibrational polarizability: 5.0404769 2.5472014 2.5470809 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 -- 262.8497 631.2224 638.0447 Red. masses -- 1.0078 5.0084 1.0452 Frc consts -- 0.0410 1.1758 0.2507 IR Inten -- 0.0000 14.1530 3.5721 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.31 -0.19 0.29 0.02 0.03 -0.36 0.13 0.02 2 1 0.00 -0.32 -0.17 0.29 0.02 -0.03 -0.07 0.14 0.06 3 1 0.00 0.01 0.36 0.29 -0.03 0.00 0.43 0.10 0.05 4 1 0.00 0.38 -0.24 -0.36 0.00 0.00 -0.46 0.18 0.05 5 1 0.00 0.02 0.45 -0.36 0.00 0.00 0.54 0.16 0.07 6 1 0.00 -0.40 -0.21 -0.36 0.00 0.00 -0.08 0.20 0.08 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 -0.01 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 -0.02 4 5 6 A A A Frequencies -- 638.1177 1068.7728 1068.7942 Red. masses -- 1.0452 1.3341 1.3342 Frc consts -- 0.2508 0.8979 0.8979 IR Inten -- 3.5692 40.4992 40.5041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.07 0.12 0.56 -0.08 0.01 -0.29 -0.12 0.09 2 1 0.45 -0.03 0.10 -0.03 -0.15 -0.08 0.63 -0.03 0.03 3 1 -0.17 -0.03 0.14 -0.53 -0.04 -0.09 -0.34 -0.02 0.14 4 1 -0.36 -0.08 0.18 -0.40 0.08 0.02 0.20 0.08 -0.09 5 1 -0.22 -0.06 0.20 0.38 0.06 0.07 0.24 0.03 -0.11 6 1 0.58 -0.05 0.17 0.02 0.11 0.06 -0.45 0.04 -0.06 7 5 0.00 0.01 -0.03 0.00 0.12 0.07 0.00 0.07 -0.12 8 7 0.00 0.02 -0.04 0.00 -0.09 -0.05 0.00 -0.05 0.09 7 8 9 A A A Frequencies -- 1195.9115 1203.4264 1203.4593 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9647 0.9052 0.9053 IR Inten -- 109.1741 3.4938 3.4932 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.09 -0.15 -0.08 0.63 -0.35 0.27 0.12 -0.23 2 1 0.55 -0.08 0.15 0.27 0.08 0.19 -0.06 0.66 0.32 3 1 0.55 0.17 -0.01 -0.19 -0.11 -0.55 -0.21 -0.08 0.51 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 0.01 0.00 0.01 0.02 0.00 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 7 5 -0.11 0.00 0.00 0.00 -0.05 0.05 0.00 -0.05 -0.05 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 -- 1328.9310 1676.1162 1676.1236 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2269 1.7472 1.7472 IR Inten -- 113.4983 27.5460 27.5449 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 4 1 0.53 -0.11 -0.18 0.28 -0.02 -0.16 -0.03 0.64 -0.38 5 1 0.53 0.21 -0.01 -0.17 -0.07 0.61 -0.23 -0.14 -0.43 6 1 0.53 -0.10 0.19 -0.12 0.63 0.27 0.26 0.21 0.27 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 -0.04 -0.05 0.00 -0.05 0.04 13 14 15 A A A Frequencies -- 2472.3968 2532.7312 2532.7401 Red. masses -- 1.0218 1.1176 1.1177 Frc consts -- 3.6799 4.2241 4.2241 IR Inten -- 67.0490 231.1425 231.1373 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.30 -0.47 0.16 0.31 0.48 0.15 0.28 0.46 2 1 -0.15 -0.26 0.49 -0.21 -0.36 0.66 0.06 0.09 -0.21 3 1 -0.15 0.56 -0.02 0.05 -0.18 -0.01 -0.21 0.76 -0.03 4 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 5 1 0.01 0.00 0.00 0.00 0.00 0.00 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 5 0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02 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 -- 3464.0842 3581.0364 3581.0470 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2513 8.2514 IR Inten -- 2.5138 27.8812 27.8826 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 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.18 -0.29 -0.47 0.19 0.26 0.43 -0.21 -0.31 -0.48 5 1 -0.18 0.55 -0.02 -0.28 0.75 -0.03 -0.06 0.15 0.01 6 1 -0.18 -0.26 0.48 0.09 0.10 -0.22 0.27 0.34 -0.64 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 -0.08 -0.01 0.00 -0.01 0.08 ------------------- - 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 -- 24.55724 103.15805 103.15807 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) 3.52702 0.83962 0.83962 Rotational constants (GHZ): 73.49121 17.49491 17.49491 Zero-point vibrational energy 183960.6 (Joules/Mol) 43.96763 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.18 908.19 918.00 918.11 1537.72 (Kelvin) 1537.75 1720.65 1731.46 1731.51 1912.03 2411.55 2411.56 3557.22 3644.03 3644.04 4984.04 5152.31 5152.32 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073913 Thermal correction to Enthalpy= 0.074858 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150776 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.178125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 12.021 59.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.604 6.059 3.120 Vibration 1 0.670 1.741 1.643 Q Log10(Q) Ln(Q) Total Bot 0.382109D-21 -21.417813 -49.316337 Total V=0 0.646615D+11 10.810646 24.892432 Vib (Bot) 0.970520D-32 -32.012996 -73.712647 Vib (Bot) 1 0.737906D+00 -0.131999 -0.303939 Vib (V=0) 0.164234D+01 0.215463 0.496122 Vib (V=0) 1 0.139135D+01 0.143436 0.330275 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578681D+04 3.762439 8.663337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000174 0.000013954 -0.000041989 2 1 0.000011969 -0.000007156 -0.000042125 3 1 -0.000011491 -0.000006835 -0.000041680 4 1 0.000000105 -0.000008142 -0.000034118 5 1 0.000007131 0.000003887 -0.000034421 6 1 -0.000007280 0.000004302 -0.000033878 7 5 -0.000000595 -0.000000287 0.000263150 8 7 0.000000336 0.000000277 -0.000034938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263150 RMS 0.000057740 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 --- 0.00264 0.01753 0.01753 0.04243 0.05831 Eigenvalues --- 0.05831 0.08903 0.08903 0.12348 0.14021 Eigenvalues --- 0.14021 0.19793 0.30411 0.50894 0.50895 Eigenvalues --- 0.61209 0.94770 0.94771 Angle between quadratic step and forces= 36.82 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000148 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Y1 2.21252 0.00001 0.00000 -0.00018 -0.00018 2.21234 Z1 -2.34591 -0.00004 0.00000 -0.00001 0.00014 -2.34577 X2 1.91610 0.00001 0.00000 -0.00015 -0.00015 1.91595 Y2 -1.10626 -0.00001 0.00000 0.00011 0.00011 -1.10616 Z2 -2.34590 -0.00004 0.00000 -0.00001 0.00014 -2.34576 X3 -1.91611 -0.00001 0.00000 0.00017 0.00017 -1.91593 Y3 -1.10626 -0.00001 0.00000 0.00008 0.00008 -1.10619 Z3 -2.34590 -0.00004 0.00000 -0.00001 0.00013 -2.34576 X4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Y4 -1.79636 -0.00001 0.00000 -0.00015 -0.00015 -1.79652 Z4 2.07294 -0.00003 0.00000 -0.00073 -0.00059 2.07235 X5 1.55569 0.00001 0.00000 0.00015 0.00015 1.55584 Y5 0.89820 0.00000 0.00000 0.00006 0.00006 0.89825 Z5 2.07294 -0.00003 0.00000 -0.00074 -0.00059 2.07235 X6 -1.55570 -0.00001 0.00000 -0.00012 -0.00012 -1.55583 Y6 0.89817 0.00000 0.00000 0.00010 0.00010 0.89827 Z6 2.07294 -0.00003 0.00000 -0.00073 -0.00058 2.07236 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77107 0.00026 0.00000 0.00132 0.00147 -1.76960 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38203 -0.00003 0.00000 -0.00027 -0.00013 1.38191 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001471 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-2.152510D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 13:08:57 2018.