Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2456. 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 15-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_freq _631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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 B 0. 0. -0.93658 H 0. 1.1707 -1.24147 H 1.01385 -0.58535 -1.24147 N 0. 0. 0.73112 H 0.82333 0.47535 1.09652 H -0.82333 0.47535 1.09652 H 0. -0.95069 1.09652 H -1.01385 -0.58535 -1.24147 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 5 0 0.000000 0.000000 -0.936583 2 1 0 0.000000 1.170698 -1.241471 3 1 0 1.013854 -0.585349 -1.241471 4 7 0 0.000000 0.000000 0.731117 5 1 0 0.823325 0.475347 1.096516 6 1 0 -0.823325 0.475347 1.096516 7 1 0 0.000000 -0.950694 1.096516 8 1 0 -1.013854 -0.585349 -1.241471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209748 0.000000 3 H 1.209748 2.027709 0.000000 4 N 1.667700 2.293826 2.293826 0.000000 5 H 2.244395 2.574405 2.574405 1.018497 0.000000 6 H 2.244395 2.574405 3.156974 1.018497 1.646651 7 H 2.244395 3.156974 2.574405 1.018497 1.646651 8 H 1.209748 2.027709 2.027709 2.293826 3.156974 6 7 8 6 H 0.000000 7 H 1.646651 0.000000 8 H 2.574405 2.574405 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936585 2 1 0 -1.013854 0.585349 -1.241473 3 1 0 1.013854 0.585349 -1.241473 4 7 0 0.000000 0.000000 0.731115 5 1 0 0.000000 0.950694 1.096514 6 1 0 -0.823325 -0.475347 1.096514 7 1 0 0.823325 -0.475347 1.096514 8 1 0 0.000000 -1.170698 -1.241473 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4941492 17.5069608 17.5069608 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4426346474 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246891230 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -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 symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.25D-12 7.37D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.54D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 87 with 15 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67452 -0.94745 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02815 0.10584 0.10584 0.18577 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24969 0.45498 0.45498 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78882 0.80139 Alpha virt. eigenvalues -- 0.80139 0.88742 0.95666 0.95666 0.99968 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66104 1.76106 1.76106 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18104 2.18104 2.27049 2.27049 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44823 2.69206 2.69206 Alpha virt. eigenvalues -- 2.72450 2.90674 2.90674 3.04083 3.16372 Alpha virt. eigenvalues -- 3.21914 3.21914 3.40200 3.40200 3.63698 Alpha virt. eigenvalues -- 4.11356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582078 0.417383 0.417383 0.182977 -0.017555 -0.017555 2 H 0.417383 0.766683 -0.020035 -0.027571 -0.001442 -0.001442 3 H 0.417383 -0.020035 0.766683 -0.027571 -0.001442 0.003405 4 N 0.182977 -0.027571 -0.027571 6.475592 0.338525 0.338525 5 H -0.017555 -0.001442 -0.001442 0.338525 0.418952 -0.021357 6 H -0.017555 -0.001442 0.003405 0.338525 -0.021357 0.418952 7 H -0.017555 0.003405 -0.001442 0.338525 -0.021357 -0.021357 8 H 0.417383 -0.020035 -0.020035 -0.027571 0.003405 -0.001442 7 8 1 B -0.017555 0.417383 2 H 0.003405 -0.020035 3 H -0.001442 -0.020035 4 N 0.338525 -0.027571 5 H -0.021357 0.003405 6 H -0.021357 -0.001442 7 H 0.418952 -0.001442 8 H -0.001442 0.766683 Mulliken charges: 1 1 B 0.035459 2 H -0.116948 3 H -0.116948 4 N -0.591429 5 H 0.302272 6 H 0.302272 7 H 0.302272 8 H -0.116948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315386 4 N 0.315386 APT charges: 1 1 B 0.527347 2 H -0.235325 3 H -0.235325 4 N -0.363292 5 H 0.180640 6 H 0.180639 7 H 0.180639 8 H -0.235324 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178628 4 N 0.178626 Electronic spatial extent (au): = 117.9158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5734 YY= -15.5734 ZZ= -16.1084 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3850 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1060 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2842 YYYY= -34.2842 ZZZZ= -106.6752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7838 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5136 YYZZ= -23.5136 XXYZ= -0.7838 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044263464736D+01 E-N=-2.729730162289D+02 KE= 8.236803042848D+01 Symmetry A' KE= 7.822523471404D+01 Symmetry A" KE= 4.142795714434D+00 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0759 -0.0292 -0.0144 3.7967 3.9207 7.7606 Low frequencies --- 263.6126 632.9815 638.6073 Diagonal vibrational polarizability: 2.5451104 2.5451008 5.0229069 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 A2 A1 E Frequencies -- 263.6119 632.9815 638.6072 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0413 1.1809 0.2511 IR Inten -- 0.0000 14.0100 3.5436 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 -0.01 0.00 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.11 0.01 0.44 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 -0.12 0.05 -0.34 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 -0.01 0.00 5 1 0.45 0.00 0.00 0.00 0.00 -0.36 -0.21 0.04 -0.13 6 1 -0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 0.06 -0.43 7 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.18 0.03 0.56 8 1 0.36 0.00 0.00 0.00 0.03 0.29 -0.15 0.02 -0.10 4 5 6 E E E Frequencies -- 638.6089 1069.2029 1069.2042 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8990 0.8990 IR Inten -- 3.5446 40.5150 40.5134 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.03 0.00 0.13 -0.03 0.00 0.03 0.13 0.00 2 1 -0.05 -0.14 -0.13 -0.06 -0.02 0.60 -0.07 -0.15 -0.18 3 1 -0.01 -0.13 -0.31 -0.08 0.09 -0.46 0.04 -0.12 -0.43 4 7 0.01 0.05 0.00 -0.10 0.02 0.00 -0.02 -0.10 0.00 5 1 -0.05 -0.17 0.57 0.12 -0.02 0.10 0.03 0.07 -0.43 6 1 -0.03 -0.19 -0.40 0.09 -0.05 0.32 -0.01 0.10 0.31 7 1 -0.06 -0.20 -0.17 0.08 0.00 -0.43 0.04 0.12 0.13 8 1 -0.03 -0.11 0.45 -0.16 0.01 -0.15 -0.04 -0.04 0.61 7 8 9 A1 E E Frequencies -- 1196.1746 1203.5482 1203.5491 Red. masses -- 1.1451 1.0607 1.0607 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9435 3.4647 3.4649 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 -0.07 0.02 0.00 -0.02 -0.07 0.00 2 1 -0.15 0.09 0.55 0.00 0.25 0.27 0.39 0.60 -0.08 3 1 0.15 0.09 0.55 0.17 -0.50 -0.20 -0.35 0.43 -0.19 4 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 7 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.01 8 1 0.00 -0.17 0.55 0.73 0.03 -0.07 0.17 -0.13 0.27 10 11 12 A1 E E Frequencies -- 1328.9310 1676.0683 1676.0683 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2270 1.7471 1.7471 IR Inten -- 113.6201 27.5623 27.5619 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 7 0.00 0.00 0.11 -0.06 0.01 0.00 -0.01 -0.06 0.00 5 1 0.00 0.21 -0.53 0.74 0.02 -0.04 0.10 -0.15 0.28 6 1 -0.18 -0.11 -0.53 0.13 -0.45 -0.23 -0.38 0.47 -0.17 7 1 0.18 -0.11 -0.53 0.02 0.32 0.26 0.40 0.57 -0.11 8 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 13 14 15 A1 E E Frequencies -- 2472.1216 2532.2284 2532.2305 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6793 4.2223 4.2223 IR Inten -- 67.2018 231.2384 231.2303 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.10 -0.02 0.00 0.02 0.10 0.00 2 1 0.48 -0.28 0.15 -0.64 0.38 -0.20 0.21 -0.11 0.07 3 1 -0.48 -0.28 0.15 -0.50 -0.30 0.16 -0.46 -0.25 0.14 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 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 0.01 0.00 7 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.56 0.15 0.01 0.17 0.05 0.00 -0.76 -0.21 16 17 18 A1 E E Frequencies -- 3463.8158 3580.8389 3580.8390 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2599 8.2505 8.2505 IR Inten -- 2.5084 27.9462 27.9466 Atom AN X Y Z X Y Z X Y Z 1 5 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 -0.01 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 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 5 1 0.00 0.55 0.18 0.00 -0.76 -0.28 0.02 0.00 0.00 6 1 -0.47 -0.27 0.18 -0.33 -0.18 0.14 -0.57 -0.34 0.25 7 1 0.47 -0.27 0.18 0.34 -0.18 0.14 -0.57 0.34 -0.24 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55626 103.08707 103.08707 X 0.00000 -0.13222 0.99122 Y 0.00000 0.99122 0.13222 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52716 0.84020 0.84020 Rotational constants (GHZ): 73.49415 17.50696 17.50696 Zero-point vibrational energy 183977.5 (Joules/Mol) 43.97167 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.28 910.72 918.81 918.81 1538.34 (Kelvin) 1538.34 1721.03 1731.64 1731.64 1912.03 2411.49 2411.49 3556.83 3643.31 3643.31 4983.65 5152.02 5152.02 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.013 57.355 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.051 3.110 Vibration 1 0.670 1.740 1.638 Q Log10(Q) Ln(Q) Total Bot 0.126145D-21 -21.899129 -50.424607 Total V=0 0.214927D+11 10.332290 23.790978 Vib (Bot) 0.961873D-32 -32.016882 -73.721596 Vib (Bot) 1 0.735493D+00 -0.133421 -0.307214 Vib (V=0) 0.163884D+01 0.214537 0.493989 Vib (V=0) 1 0.138935D+01 0.142813 0.328839 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192757D+04 3.285010 7.564016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000006707 2 1 0.000000000 0.000009205 -0.000002520 3 1 0.000007972 -0.000004603 -0.000002520 4 7 0.000000000 0.000000000 0.000027780 5 1 -0.000017365 -0.000010026 -0.000008976 6 1 0.000017365 -0.000010026 -0.000008976 7 1 0.000000000 0.000020052 -0.000008976 8 1 -0.000007972 -0.000004603 -0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027780 RMS 0.000010283 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 --- 0.00265 0.01756 0.01756 0.04251 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12354 0.14022 Eigenvalues --- 0.14022 0.19818 0.30465 0.50874 0.50874 Eigenvalues --- 0.61211 0.94771 0.94771 Angle between quadratic step and forces= 30.94 degrees. ClnCor: largest displacement from symmetrization is 2.23D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. TrRot= 0.000000 0.000000 0.000007 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 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.76989 0.00001 0.00000 0.00001 0.00002 -1.76987 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.21230 0.00001 0.00000 0.00004 0.00004 2.21234 Z2 -2.34604 0.00000 0.00000 0.00000 0.00001 -2.34603 X3 1.91591 0.00001 0.00000 0.00003 0.00003 1.91594 Y3 -1.10615 0.00000 0.00000 -0.00002 -0.00002 -1.10617 Z3 -2.34604 0.00000 0.00000 0.00000 0.00001 -2.34603 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.38161 0.00003 0.00000 0.00003 0.00003 1.38164 X5 1.55586 -0.00002 0.00000 -0.00003 -0.00003 1.55583 Y5 0.89828 -0.00001 0.00000 -0.00002 -0.00002 0.89826 Z5 2.07211 -0.00001 0.00000 -0.00003 -0.00003 2.07209 X6 -1.55586 0.00002 0.00000 0.00003 0.00003 -1.55583 Y6 0.89828 -0.00001 0.00000 -0.00002 -0.00002 0.89826 Z6 2.07211 -0.00001 0.00000 -0.00003 -0.00003 2.07209 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -1.79655 0.00002 0.00000 0.00003 0.00003 -1.79652 Z7 2.07211 -0.00001 0.00000 -0.00003 -0.00003 2.07209 X8 -1.91591 -0.00001 0.00000 -0.00003 -0.00003 -1.91594 Y8 -1.10615 0.00000 0.00000 -0.00002 -0.00002 -1.10617 Z8 -2.34604 0.00000 0.00000 0.00000 0.00001 -2.34603 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-2.355232D-09 Optimization completed. -- Stationary point found. 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 15 11:25:00 2014.