Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\borazine\MH_boraz ine_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; ------------- borazine freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.4215 -1.3883 0. H 0.7688 -2.5319 0. B 0.9915 1.0592 0. H 1.8083 1.9318 0.0001 B -1.4131 0.3291 0. H -2.5772 0.6002 -0.0001 N -0.9633 -1.0291 0. N 1.3729 -0.3197 0. N -0.4095 1.3488 0. H -1.6533 -1.7662 0.0001 H -0.7029 2.3149 0. H 2.3562 -0.5488 -0.0001 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 0.421500 -1.388300 0.000000 2 1 0 0.768800 -2.531900 0.000000 3 5 0 0.991500 1.059200 0.000000 4 1 0 1.808300 1.931800 0.000100 5 5 0 -1.413100 0.329100 0.000000 6 1 0 -2.577200 0.600200 -0.000100 7 7 0 -0.963300 -1.029100 0.000000 8 7 0 1.372900 -0.319700 0.000000 9 7 0 -0.409500 1.348800 0.000000 10 1 0 -1.653300 -1.766200 0.000100 11 1 0 -0.702900 2.314900 0.000000 12 1 0 2.356200 -0.548800 -0.000100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195173 0.000000 3 B 2.512997 3.597999 0.000000 4 H 3.598094 4.583141 1.195238 0.000000 5 B 2.513010 3.598056 2.512996 3.598064 0.000000 6 H 3.598101 4.583205 3.598097 4.583205 1.195251 7 N 1.430628 2.293159 2.860461 4.055699 1.430744 8 N 1.430758 2.293200 1.430675 2.293213 2.860548 9 N 2.860468 4.055641 1.430618 2.293148 1.430734 10 H 2.108934 2.540249 3.870123 5.065361 2.109023 11 H 3.870138 5.065311 2.108975 2.540254 2.108977 12 H 2.108987 2.540182 2.109045 2.540388 3.870185 6 7 8 9 10 6 H 0.000000 7 N 2.293315 0.000000 8 N 4.055799 2.441532 0.000000 9 N 2.293322 2.441537 2.441484 0.000000 10 H 2.540362 1.009662 3.354139 3.354141 0.000000 11 H 2.540314 3.354123 3.354111 1.009670 4.190303 12 H 5.065435 3.354067 1.009636 3.354099 4.190245 11 12 11 H 0.000000 12 H 4.190331 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 5 0 -0.815049 -1.200305 0.000000 2 1 0 -1.486380 -2.189119 0.000000 3 5 0 1.447001 -0.105643 0.000000 4 1 0 2.639067 -0.192656 0.000100 5 5 0 -0.632019 1.306031 0.000000 6 1 0 -1.152677 2.381921 -0.000100 7 7 0 -1.405868 0.102626 0.000000 8 7 0 0.614065 -1.268850 0.000000 9 7 0 0.791861 1.166151 0.000000 10 1 0 -2.412849 0.176154 0.000100 11 1 0 1.358990 2.001494 0.000000 12 1 0 1.053777 -2.177706 -0.000100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2681322 5.2680597 2.6340480 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7372068740 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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=27367172. 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) = -242.684600072 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.53D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.17D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.97D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.74D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.71D-05. 21 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 5.12D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.55D-16 Solved reduced A of dimension 204 with 39 vectors. Isotropic polarizability for W= 0.000000 50.85 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) (A) (A) (A) (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) (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 -- -14.31550 -14.31549 -14.31548 -6.74687 -6.74684 Alpha occ. eigenvalues -- -6.74683 -0.88853 -0.83517 -0.83515 -0.55137 Alpha occ. eigenvalues -- -0.52455 -0.52453 -0.43406 -0.43405 -0.43199 Alpha occ. eigenvalues -- -0.38643 -0.36131 -0.31992 -0.31989 -0.27594 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02419 0.02422 0.08952 0.11824 0.11826 Alpha virt. eigenvalues -- 0.12492 0.16895 0.19639 0.19640 0.24255 Alpha virt. eigenvalues -- 0.27181 0.27182 0.28688 0.34552 0.34553 Alpha virt. eigenvalues -- 0.42102 0.45507 0.45508 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55303 0.55304 0.63670 0.67004 Alpha virt. eigenvalues -- 0.76386 0.76389 0.79015 0.79015 0.83801 Alpha virt. eigenvalues -- 0.83803 0.87422 0.88029 0.88494 0.88905 Alpha virt. eigenvalues -- 0.88907 1.02089 1.07206 1.07207 1.09345 Alpha virt. eigenvalues -- 1.11083 1.12895 1.20962 1.20964 1.24707 Alpha virt. eigenvalues -- 1.24708 1.30845 1.30845 1.31024 1.42160 Alpha virt. eigenvalues -- 1.42163 1.49844 1.66262 1.74466 1.74468 Alpha virt. eigenvalues -- 1.80258 1.80260 1.84798 1.84799 1.91399 Alpha virt. eigenvalues -- 1.93265 1.93270 1.98896 2.14860 2.14869 Alpha virt. eigenvalues -- 2.29923 2.32499 2.33069 2.33073 2.34710 Alpha virt. eigenvalues -- 2.34713 2.35660 2.37688 2.37692 2.44105 Alpha virt. eigenvalues -- 2.47242 2.49591 2.49599 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71101 2.71105 2.73523 2.90030 2.90036 Alpha virt. eigenvalues -- 2.90107 3.11328 3.14791 3.14796 3.15220 Alpha virt. eigenvalues -- 3.44196 3.44202 3.56578 3.62914 3.62918 Alpha virt. eigenvalues -- 4.02020 4.16622 4.16624 4.31281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477668 0.383118 -0.009009 0.002908 -0.009013 0.002906 2 H 0.383118 0.779634 0.002908 -0.000098 0.002907 -0.000098 3 B -0.009009 0.002908 3.477671 0.383121 -0.009016 0.002906 4 H 0.002908 -0.000098 0.383121 0.779659 0.002908 -0.000098 5 B -0.009013 0.002907 -0.009016 0.002908 3.477699 0.383115 6 H 0.002906 -0.000098 0.002906 -0.000098 0.383115 0.779607 7 N 0.460170 -0.037328 -0.017036 -0.000061 0.460125 -0.037320 8 N 0.460118 -0.037332 0.460157 -0.037329 -0.017039 -0.000061 9 N -0.017038 -0.000061 0.460158 -0.037333 0.460132 -0.037319 10 H -0.030043 -0.003443 0.000831 0.000008 -0.030039 -0.003441 11 H 0.000831 0.000008 -0.030040 -0.003443 -0.030042 -0.003441 12 H -0.030039 -0.003441 -0.030039 -0.003442 0.000831 0.000008 7 8 9 10 11 12 1 B 0.460170 0.460118 -0.017038 -0.030043 0.000831 -0.030039 2 H -0.037328 -0.037332 -0.000061 -0.003443 0.000008 -0.003441 3 B -0.017036 0.460157 0.460158 0.000831 -0.030040 -0.030039 4 H -0.000061 -0.037329 -0.037333 0.000008 -0.003443 -0.003442 5 B 0.460125 -0.017039 0.460132 -0.030039 -0.030042 0.000831 6 H -0.037320 -0.000061 -0.037319 -0.003441 -0.003441 0.000008 7 N 6.335027 -0.026608 -0.026617 0.356219 0.002240 0.002240 8 N -0.026608 6.335079 -0.026608 0.002240 0.002240 0.356226 9 N -0.026617 -0.026608 6.335018 0.002240 0.356219 0.002240 10 H 0.356219 0.002240 0.002240 0.455222 -0.000107 -0.000107 11 H 0.002240 0.002240 0.356219 -0.000107 0.455222 -0.000107 12 H 0.002240 0.356226 0.002240 -0.000107 -0.000107 0.455213 Mulliken charges: 1 1 B 0.307421 2 H -0.086773 3 B 0.307386 4 H -0.086798 5 B 0.307431 6 H -0.086763 7 N -0.471050 8 N -0.471083 9 N -0.471030 10 H 0.250420 11 H 0.250421 12 H 0.250417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220649 3 B 0.220588 5 B 0.220668 7 N -0.220630 8 N -0.220666 9 N -0.220609 APT charges: 1 1 B 0.838033 2 H -0.206470 3 B 0.838131 4 H -0.206493 5 B 0.838113 6 H -0.206461 7 N -0.820573 8 N -0.820592 9 N -0.820614 10 H 0.188970 11 H 0.188977 12 H 0.188979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631562 3 B 0.631638 5 B 0.631653 7 N -0.631603 8 N -0.631613 9 N -0.631637 Electronic spatial extent (au): = 476.2970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0005 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2474 YY= -33.2455 ZZ= -36.8225 XY= 0.0002 XZ= -0.0008 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1911 YY= 1.1930 ZZ= -2.3841 XY= 0.0002 XZ= -0.0008 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0601 YYY= -3.1237 ZZZ= 0.0000 XYY= 14.0554 XXY= 3.1240 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9212 YYYY= -303.9050 ZZZZ= -36.6075 XXXY= 0.0018 XXXZ= -0.0039 YYYX= 0.0006 YYYZ= 0.0027 ZZZX= -0.0008 ZZZY= 0.0006 XXYY= -101.3050 XXZZ= -61.7631 YYZZ= -61.7624 XXYZ= 0.0009 YYXZ= -0.0013 ZZXY= 0.0004 N-N= 1.977372068740D+02 E-N=-9.594751726324D+02 KE= 2.403787709132D+02 Exact polarizability: 62.450 0.000 62.452 0.000 0.000 27.642 Approx polarizability: 84.831 0.000 84.833 0.000 0.000 40.291 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 --- 0.0011 0.0013 0.0014 5.5065 8.9373 11.5093 Low frequencies --- 289.8399 290.1287 404.6026 Diagonal vibrational polarizability: 7.3663582 7.3646429 14.1465234 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 -- 289.8399 290.1287 404.6026 Red. masses -- 2.9272 2.9273 1.9269 Frc consts -- 0.1449 0.1452 0.1859 IR Inten -- 0.0000 0.0000 23.7137 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 2 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 3 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 4 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 5 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 6 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 7 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 8 7 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 -0.13 9 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 10 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 11 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 12 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.0353 525.0922 709.5703 Red. masses -- 6.4531 6.4532 1.1571 Frc consts -- 1.0481 1.0483 0.3432 IR Inten -- 0.6354 0.6350 0.0019 Atom AN X Y Z X Y Z X Y Z 1 5 0.19 0.31 0.00 0.13 -0.04 0.00 0.00 0.00 0.03 2 1 0.23 0.28 0.00 -0.18 0.18 0.00 0.00 0.00 -0.07 3 5 0.21 -0.12 0.00 -0.29 -0.06 0.00 0.00 0.00 0.03 4 1 0.23 0.18 0.00 -0.27 0.17 0.00 0.00 0.00 -0.06 5 5 -0.17 0.07 0.00 -0.10 0.32 0.00 0.00 0.00 -0.05 6 1 0.15 0.23 0.00 -0.23 0.25 0.00 0.00 0.00 0.13 7 7 -0.21 0.16 0.00 0.30 0.09 0.00 0.00 0.00 -0.04 8 7 0.21 -0.06 0.00 0.08 -0.33 0.00 0.00 0.00 0.07 9 7 -0.19 -0.31 0.00 -0.17 0.06 0.00 0.00 0.00 -0.04 10 1 -0.23 -0.13 0.00 0.28 -0.13 0.00 0.00 0.00 0.38 11 1 -0.22 -0.28 0.00 0.12 -0.14 0.00 0.00 0.00 0.42 12 1 -0.09 -0.20 0.00 0.21 -0.27 0.00 0.00 0.00 -0.80 7 8 9 A A A Frequencies -- 709.7817 732.0864 864.4089 Red. masses -- 1.1571 1.2610 7.4061 Frc consts -- 0.3435 0.3982 3.2605 IR Inten -- 0.0000 60.3555 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.01 0.00 2 1 0.00 0.00 -0.11 0.00 0.00 -0.08 0.01 0.02 0.00 3 5 0.00 0.00 -0.05 0.00 0.00 0.09 -0.01 0.00 0.00 4 1 0.00 0.00 0.12 0.00 0.00 -0.08 -0.02 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.02 0.00 7 7 0.00 0.00 0.07 0.00 0.00 -0.02 0.40 -0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.02 -0.18 0.36 0.00 9 7 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.23 -0.34 0.00 10 1 0.00 0.00 -0.70 0.00 0.00 -0.57 0.41 -0.03 0.00 11 1 0.00 0.00 0.68 0.00 0.00 -0.57 -0.23 -0.34 0.00 12 1 0.00 0.00 0.02 0.00 0.00 -0.56 -0.18 0.37 0.00 10 11 12 A A A Frequencies -- 928.0134 928.0991 937.2162 Red. masses -- 1.4796 1.4796 1.4562 Frc consts -- 0.7507 0.7509 0.7536 IR Inten -- 0.0123 0.0013 235.5648 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.10 2 1 0.00 0.00 -0.78 0.00 0.00 -0.02 0.00 0.00 -0.49 3 5 0.00 0.00 -0.09 0.00 0.00 0.14 0.00 0.00 0.10 4 1 0.00 0.00 0.40 0.00 0.00 -0.66 0.00 0.00 -0.50 5 5 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.10 6 1 0.00 0.00 0.37 0.00 0.00 0.68 0.00 0.00 -0.50 7 7 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.06 8 7 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 9 7 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.27 11 1 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.28 12 1 0.00 0.00 0.09 0.00 0.00 0.16 0.00 0.00 0.27 13 14 15 A A A Frequencies -- 944.6145 944.7220 944.9227 Red. masses -- 1.6550 1.6575 5.5319 Frc consts -- 0.8701 0.8716 2.9102 IR Inten -- 0.0038 0.0033 0.0001 Atom AN X Y Z X Y Z X Y Z 1 5 -0.13 -0.02 0.00 -0.02 -0.14 0.00 -0.20 -0.30 0.00 2 1 -0.54 0.26 0.00 0.24 -0.33 0.00 -0.20 -0.32 0.00 3 5 0.08 0.09 0.00 -0.09 0.06 0.00 0.40 -0.05 0.00 4 1 0.12 0.62 0.00 -0.08 0.32 0.00 0.41 -0.17 0.00 5 5 0.06 -0.10 0.00 0.09 0.07 0.00 -0.19 0.36 0.00 6 1 0.08 -0.09 0.00 0.62 0.33 0.00 -0.30 0.33 0.00 7 7 0.04 0.04 0.00 -0.08 0.03 0.00 0.02 -0.01 0.00 8 7 0.04 -0.08 0.00 0.04 0.03 0.00 -0.02 0.01 0.00 9 7 -0.06 -0.02 0.00 -0.02 -0.08 0.00 0.01 0.01 0.00 10 1 0.06 0.28 0.00 -0.07 0.15 0.00 -0.01 -0.06 0.00 11 1 -0.25 0.11 0.00 0.10 -0.17 0.00 0.02 0.02 0.00 12 1 0.06 -0.08 0.00 0.29 0.15 0.00 -0.05 -0.02 0.00 16 17 18 A A A Frequencies -- 1052.1258 1080.6183 1080.6671 Red. masses -- 1.0305 1.2587 1.2586 Frc consts -- 0.6721 0.8660 0.8660 IR Inten -- 0.0000 0.1970 0.1991 Atom AN X Y Z X Y Z X Y Z 1 5 -0.01 0.00 0.00 0.04 0.03 0.00 0.00 -0.03 0.00 2 1 0.41 -0.28 0.00 0.23 -0.10 0.00 0.36 -0.28 0.00 3 5 0.00 -0.01 0.00 0.05 0.01 0.00 0.03 -0.02 0.00 4 1 0.04 0.49 0.00 0.06 0.27 0.00 0.00 -0.44 0.00 5 5 0.01 0.00 0.00 0.02 0.01 0.00 0.02 -0.05 0.00 6 1 -0.44 -0.21 0.00 0.47 0.23 0.00 0.04 -0.04 0.00 7 7 0.00 0.02 0.00 0.03 -0.05 0.00 0.02 0.08 0.00 8 7 -0.02 -0.01 0.00 -0.09 -0.04 0.00 0.01 -0.03 0.00 9 7 0.02 -0.01 0.00 -0.02 0.05 0.00 -0.08 0.03 0.00 10 1 0.02 0.30 0.00 0.01 -0.33 0.00 0.06 0.52 0.00 11 1 0.25 -0.17 0.00 -0.22 0.19 0.00 -0.46 0.29 0.00 12 1 -0.27 -0.13 0.00 -0.56 -0.27 0.00 0.00 -0.04 0.00 19 20 21 A A A Frequencies -- 1245.3480 1313.8430 1400.1433 Red. masses -- 4.3266 1.4702 1.9454 Frc consts -- 3.9534 1.4952 2.2470 IR Inten -- 0.0000 0.0000 10.5730 Atom AN X Y Z X Y Z X Y Z 1 5 0.24 -0.16 0.00 -0.01 0.01 0.00 -0.13 0.01 0.00 2 1 -0.24 0.16 0.00 -0.20 0.14 0.00 0.16 -0.21 0.00 3 5 0.02 0.29 0.00 0.00 -0.01 0.00 0.02 0.20 0.00 4 1 -0.02 -0.28 0.00 -0.02 -0.24 0.00 -0.03 -0.46 0.00 5 5 -0.26 -0.13 0.00 0.01 0.01 0.00 0.11 -0.02 0.00 6 1 0.26 0.12 0.00 0.22 0.11 0.00 -0.15 -0.18 0.00 7 7 0.01 0.15 0.00 -0.01 -0.11 0.00 0.01 0.07 0.00 8 7 -0.13 -0.06 0.00 0.10 0.05 0.00 0.06 -0.05 0.00 9 7 0.12 -0.08 0.00 -0.09 0.06 0.00 -0.07 -0.03 0.00 10 1 0.03 0.38 0.00 0.04 0.51 0.00 -0.04 -0.61 0.00 11 1 0.32 -0.22 0.00 0.42 -0.29 0.00 0.23 -0.25 0.00 12 1 -0.34 -0.17 0.00 -0.46 -0.22 0.00 -0.21 -0.19 0.00 22 23 24 A A A Frequencies -- 1400.1594 1492.0014 1492.2499 Red. masses -- 1.9469 4.2362 4.2414 Frc consts -- 2.2487 5.5560 5.5647 IR Inten -- 10.7021 494.2834 494.4747 Atom AN X Y Z X Y Z X Y Z 1 5 0.12 -0.13 0.00 0.21 0.02 0.00 -0.11 0.21 0.00 2 1 -0.35 0.17 0.00 -0.04 0.22 0.00 0.23 -0.01 0.00 3 5 -0.07 0.02 0.00 0.17 0.09 0.00 -0.05 0.25 0.00 4 1 -0.11 -0.02 0.00 0.18 -0.11 0.00 -0.09 -0.23 0.00 5 5 0.15 0.11 0.00 0.25 0.09 0.00 -0.04 0.17 0.00 6 1 -0.39 -0.14 0.00 -0.21 -0.13 0.00 -0.12 0.16 0.00 7 7 -0.08 0.01 0.00 -0.09 -0.10 0.00 0.02 -0.26 0.00 8 7 0.04 0.06 0.00 -0.26 -0.11 0.00 0.01 -0.10 0.00 9 7 0.03 -0.07 0.00 -0.19 0.04 0.00 0.15 -0.17 0.00 10 1 -0.09 -0.02 0.00 -0.07 0.23 0.00 0.08 0.56 0.00 11 1 -0.45 0.25 0.00 0.27 -0.27 0.00 -0.43 0.22 0.00 12 1 -0.51 -0.20 0.00 0.54 0.27 0.00 0.12 -0.05 0.00 25 26 27 A A A Frequencies -- 2639.1071 2639.4396 2649.2105 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5086 4.5098 4.5525 IR Inten -- 283.8152 283.6485 0.1676 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.04 -0.06 0.00 0.03 0.05 0.00 2 1 -0.03 -0.05 0.00 0.45 0.66 0.00 -0.33 -0.49 0.00 3 5 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 4 1 0.67 -0.05 0.00 0.47 -0.04 0.00 0.57 -0.04 0.00 5 5 -0.03 0.06 0.00 0.02 -0.03 0.00 0.02 -0.05 0.00 6 1 0.32 -0.66 0.00 -0.16 0.33 0.00 -0.24 0.51 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 3642.6131 3644.3416 3644.5691 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4181 8.4208 8.4219 IR Inten -- 0.2591 39.7935 39.6193 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 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 8 7 0.02 -0.03 0.00 0.00 0.01 0.00 -0.03 0.06 0.00 9 7 0.03 0.04 0.00 0.03 0.04 0.00 0.01 0.02 0.00 10 1 0.59 -0.04 0.00 -0.68 0.05 0.00 0.43 -0.03 0.00 11 1 -0.35 -0.51 0.00 -0.41 -0.60 0.00 -0.16 -0.24 0.00 12 1 -0.22 0.46 0.00 0.04 -0.09 0.00 0.37 -0.77 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 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.57705 342.58177 685.15882 X 1.00000 0.00060 0.00000 Y -0.00060 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25283 0.25283 0.12641 Rotational constants (GHZ): 5.26813 5.26806 2.63405 Zero-point vibrational energy 245800.1 (Joules/Mol) 58.74764 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 417.01 417.43 582.13 755.41 755.49 (Kelvin) 1020.91 1021.22 1053.31 1243.69 1335.20 1335.33 1348.44 1359.09 1359.24 1359.53 1513.77 1554.77 1554.84 1791.78 1890.32 2014.49 2014.51 2146.65 2147.01 3797.08 3797.56 3811.62 5240.90 5243.39 5243.72 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098830 Thermal correction to Enthalpy= 0.099774 Thermal correction to Gibbs Free Energy= 0.065496 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585770 Sum of electronic and thermal Enthalpies= -242.584826 Sum of electronic and thermal Free Energies= -242.619105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.443 72.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.239 14.481 7.163 Vibration 1 0.686 1.693 1.475 Vibration 2 0.686 1.692 1.473 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.748547D-30 -30.125781 -69.367174 Total V=0 0.863944D+13 12.936486 29.787359 Vib (Bot) 0.256955D-42 -42.590143 -98.067428 Vib (Bot) 1 0.659847D+00 -0.180557 -0.415747 Vib (Bot) 2 0.659086D+00 -0.181058 -0.416901 Vib (Bot) 3 0.439033D+00 -0.357503 -0.823181 Vib (Bot) 4 0.306012D+00 -0.514261 -1.184129 Vib (Bot) 5 0.305963D+00 -0.514331 -1.184290 Vib (V=0) 0.296567D+01 0.472124 1.087105 Vib (V=0) 1 0.132789D+01 0.123161 0.283590 Vib (V=0) 2 0.132728D+01 0.122963 0.283133 Vib (V=0) 3 0.116539D+01 0.066473 0.153060 Vib (V=0) 4 0.108621D+01 0.035914 0.082696 Vib (V=0) 5 0.108619D+01 0.035904 0.082672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101509D+06 5.006503 11.527900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000050850 0.000065544 0.000000000 2 1 -0.000009180 0.000019068 0.000000000 3 5 0.000048967 -0.000002871 0.000008517 4 1 -0.000032338 -0.000036453 -0.000004507 5 5 0.000051220 -0.000016185 -0.000008517 6 1 0.000059275 -0.000013342 0.000004508 7 7 0.000049558 0.000148700 0.000006685 8 7 -0.000204935 -0.000008894 -0.000006681 9 7 -0.000045442 -0.000155393 -0.000000001 10 1 -0.000025034 -0.000028647 -0.000003713 11 1 -0.000000747 0.000031332 0.000000000 12 1 0.000057805 -0.000002860 0.000003710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204935 RMS 0.000057161 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 --- 0.00863 0.00865 0.01379 0.02650 0.03933 Eigenvalues --- 0.03933 0.04350 0.04717 0.04720 0.05458 Eigenvalues --- 0.05458 0.08138 0.08139 0.13840 0.16585 Eigenvalues --- 0.16590 0.17010 0.17469 0.22401 0.32855 Eigenvalues --- 0.32861 0.59992 0.59995 0.71496 0.74213 Eigenvalues --- 0.99783 0.99789 1.15163 1.15192 1.15435 Angle between quadratic step and forces= 53.05 degrees. Linear search not attempted -- first point. TrRot= -0.000011 0.000001 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 0.79652 0.00005 0.00000 0.00002 0.00001 0.79653 Y1 -2.62351 0.00007 0.00000 0.00018 0.00018 -2.62333 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.45282 -0.00001 0.00000 -0.00011 -0.00012 1.45270 Y2 -4.78460 0.00002 0.00000 0.00022 0.00022 -4.78437 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.87366 0.00005 0.00000 -0.00004 -0.00006 1.87361 Y3 2.00160 0.00000 0.00000 -0.00009 -0.00009 2.00151 Z3 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 X4 3.41719 -0.00003 0.00000 -0.00015 -0.00016 3.41703 Y4 3.65057 -0.00004 0.00000 -0.00027 -0.00027 3.65031 Z4 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00001 X5 -2.67037 0.00005 0.00000 0.00018 0.00017 -2.67020 Y5 0.62191 -0.00002 0.00000 -0.00006 -0.00006 0.62184 Z5 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 X6 -4.87020 0.00006 0.00000 0.00041 0.00040 -4.86980 Y6 1.13421 -0.00001 0.00000 -0.00011 -0.00011 1.13410 Z6 -0.00019 0.00000 0.00000 0.00018 0.00018 -0.00001 X7 -1.82037 0.00005 0.00000 0.00013 0.00012 -1.82025 Y7 -1.94472 0.00015 0.00000 0.00025 0.00025 -1.94447 Z7 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 X8 2.59441 -0.00020 0.00000 -0.00032 -0.00033 2.59408 Y8 -0.60415 -0.00001 0.00000 0.00002 0.00002 -0.60412 Z8 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 X9 -0.77384 -0.00005 0.00000 -0.00001 -0.00002 -0.77387 Y9 2.54886 -0.00016 0.00000 -0.00028 -0.00028 2.54858 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.12428 -0.00003 0.00000 0.00010 0.00009 -3.12419 Y10 -3.33763 -0.00003 0.00000 0.00016 0.00016 -3.33748 Z10 0.00019 0.00000 0.00000 -0.00019 -0.00019 -0.00001 X11 -1.32829 0.00000 0.00000 0.00007 0.00006 -1.32823 Y11 4.37453 0.00003 0.00000 -0.00018 -0.00018 4.37434 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.45257 0.00006 0.00000 -0.00015 -0.00016 4.45241 Y12 -1.03708 0.00000 0.00000 0.00016 0.00016 -1.03692 Z12 -0.00019 0.00000 0.00000 0.00019 0.00020 0.00001 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-9.994696D-08 Optimization completed. -- Stationary point found. 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step. -- William Drayton Job cpu time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 13:34:30 2015.