Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4324. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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\pyridinium\MH_pyr idinium_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; --------------- pyridinium freq --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.72215 -1.20859 0. C 1.41542 0.00601 0. C 0.71137 1.21476 0. C -0.67205 1.18747 0. C -0.66178 -1.19301 0. H 1.24403 -2.15817 0. H 2.50066 0.01099 0. H 1.22534 2.16865 0. H -1.29479 2.07381 0. H -1.27633 -2.08504 0. N -1.30908 -0.00568 0. H -2.32596 -0.01033 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 6 0 0.722152 -1.208593 0.000000 2 6 0 1.415418 0.006012 -0.000001 3 6 0 0.711366 1.214760 0.000000 4 6 0 -0.672054 1.187471 -0.000001 5 6 0 -0.661776 -1.193009 -0.000001 6 1 0 1.244030 -2.158170 0.000004 7 1 0 2.500664 0.010985 0.000002 8 1 0 1.225343 2.168645 0.000003 9 1 0 -1.294792 2.073808 0.000001 10 1 0 -1.276334 -2.085042 0.000001 11 7 0 -1.309084 -0.005678 0.000001 12 1 0 -2.325956 -0.010325 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398529 0.000000 3 C 2.423377 1.398843 0.000000 4 C 2.772171 2.398621 1.383689 0.000000 5 C 1.384016 2.398413 2.771799 2.380502 0.000000 6 H 1.083537 2.170958 3.414731 3.855476 2.136266 7 H 2.156496 1.085257 2.156539 3.383823 3.383878 8 H 3.414519 2.170970 1.083545 2.136075 3.855118 9 H 3.852560 3.408962 2.182346 1.083234 3.327582 10 H 2.182226 3.408524 3.852226 3.327836 1.083238 11 N 2.360704 2.724527 2.360442 1.352557 1.352317 12 H 3.275181 3.741410 3.275081 2.042084 2.041626 6 7 8 9 10 6 H 0.000000 7 H 2.506863 0.000000 8 H 4.326855 2.506380 0.000000 9 H 4.935104 4.319806 2.521919 0.000000 10 H 2.521425 4.319611 4.934799 4.158891 0.000000 11 N 3.339403 3.809784 3.339311 2.079535 2.079622 12 H 4.166298 4.826667 4.166490 2.325276 2.325114 11 12 11 N 0.000000 12 H 1.016883 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] 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 6 0 0.722144 -1.208598 0.000000 2 6 0 1.415418 0.006003 -0.000001 3 6 0 0.711374 1.214755 0.000000 4 6 0 -0.672046 1.187475 -0.000001 5 6 0 -0.661784 -1.193005 -0.000001 6 1 0 1.244016 -2.158178 0.000004 7 1 0 2.500664 0.010968 0.000002 8 1 0 1.225357 2.168637 0.000003 9 1 0 -1.294778 2.073817 0.000001 10 1 0 -1.276348 -2.085034 0.000001 11 7 0 -1.309084 -0.005669 0.000001 12 1 0 -2.325956 -0.010310 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832159 5.6655144 2.8618801 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 215.9886866411 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= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-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) = -248.668060827 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0101 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=27305468. 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= 8.12D+01 6.78D+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= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.90D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.35D-11 2.04D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 205 with 39 vectors. Isotropic polarizability for W= 0.000000 49.06 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 -- -14.63690 -10.45809 -10.45805 -10.41806 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99320 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65085 -0.64061 -0.57740 -0.57432 -0.50848 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22035 -0.12817 -0.07316 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03532 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09929 0.10521 0.22793 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38784 0.39754 0.40257 0.41022 0.43120 Alpha virt. eigenvalues -- 0.45704 0.49005 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70355 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78772 0.86484 0.90177 0.94545 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05615 1.17128 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19722 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49194 1.52414 1.55290 1.67957 1.68148 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76530 1.77672 Alpha virt. eigenvalues -- 1.81692 1.87588 1.91154 2.06877 2.08234 Alpha virt. eigenvalues -- 2.13635 2.15860 2.16470 2.19600 2.20173 Alpha virt. eigenvalues -- 2.20809 2.22523 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36177 2.39381 2.39822 2.45313 Alpha virt. eigenvalues -- 2.57583 2.60415 2.61734 2.83153 2.85810 Alpha virt. eigenvalues -- 2.90812 3.03115 3.03177 3.04318 3.17195 Alpha virt. eigenvalues -- 3.28334 3.32206 3.75444 3.86415 3.94836 Alpha virt. eigenvalues -- 3.98238 4.13667 4.22311 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781410 0.514180 -0.018863 -0.035864 0.544235 0.384660 2 C 0.514180 4.757742 0.513974 -0.034418 -0.034427 -0.026773 3 C -0.018863 0.513974 4.781456 0.544496 -0.035871 0.003884 4 C -0.035864 -0.034418 0.544496 4.712140 -0.053535 0.000292 5 C 0.544235 -0.034427 -0.035871 -0.053535 4.712266 -0.034453 6 H 0.384660 -0.026773 0.003884 0.000292 -0.034453 0.487325 7 H -0.034071 0.381147 -0.034071 0.004486 0.004487 -0.004565 8 H 0.003886 -0.026778 0.384663 -0.034455 0.000292 -0.000109 9 H 0.000146 0.003232 -0.024908 0.382045 0.003087 0.000009 10 H -0.024926 0.003234 0.000146 0.003085 0.382037 -0.003077 11 N -0.013191 -0.042683 -0.013204 0.360714 0.360903 0.003383 12 H 0.003908 -0.000051 0.003909 -0.027755 -0.027782 -0.000105 7 8 9 10 11 12 1 C -0.034071 0.003886 0.000146 -0.024926 -0.013191 0.003908 2 C 0.381147 -0.026778 0.003232 0.003234 -0.042683 -0.000051 3 C -0.034071 0.384663 -0.024908 0.000146 -0.013204 0.003909 4 C 0.004486 -0.034455 0.382045 0.003085 0.360714 -0.027755 5 C 0.004487 0.000292 0.003087 0.382037 0.360903 -0.027782 6 H -0.004565 -0.000109 0.000009 -0.003077 0.003383 -0.000105 7 H 0.496751 -0.004570 -0.000107 -0.000107 -0.000012 0.000013 8 H -0.004570 0.487333 -0.003076 0.000009 0.003385 -0.000105 9 H -0.000107 -0.003076 0.473720 -0.000135 -0.040628 -0.004805 10 H -0.000107 0.000009 -0.000135 0.473722 -0.040610 -0.004809 11 N -0.000012 0.003385 -0.040628 -0.040610 6.537381 0.357173 12 H 0.000013 -0.000105 -0.004805 -0.004809 0.357173 0.358363 Mulliken charges: 1 1 C -0.105510 2 C -0.008377 3 C -0.105611 4 C 0.178770 5 C 0.178762 6 H 0.189529 7 H 0.190620 8 H 0.189527 9 H 0.211421 10 H 0.211431 11 N -0.472609 12 H 0.342047 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084019 2 C 0.182242 3 C 0.083917 4 C 0.390191 5 C 0.390193 11 N -0.130562 APT charges: 1 1 C -0.103813 2 C 0.203270 3 C -0.103637 4 C 0.164982 5 C 0.165215 6 H 0.112780 7 H 0.103504 8 H 0.112754 9 H 0.123636 10 H 0.123607 11 N -0.201874 12 H 0.299576 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008967 2 C 0.306774 3 C 0.009118 4 C 0.288617 5 C 0.288822 11 N 0.097702 Electronic spatial extent (au): = 433.1664 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8724 Y= -0.0090 Z= 0.0000 Tot= 1.8724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7609 YY= -20.5266 ZZ= -35.4044 XY= 0.0170 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4697 YY= 3.7040 ZZ= -11.1738 XY= 0.0170 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2130 YYY= -0.0438 ZZZ= 0.0000 XYY= -2.8376 XXY= -0.0310 XXZ= 0.0001 XZZ= -1.7579 YZZ= -0.0083 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6034 YYYY= -204.4118 ZZZZ= -34.0052 XXXY= 0.1029 XXXZ= 0.0000 YYYX= 0.0493 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6869 XXZZ= -51.4862 YYZZ= -53.7596 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0140 N-N= 2.159886866411D+02 E-N=-9.985006667237D+02 KE= 2.461911057750D+02 Exact polarizability: 62.431 -0.009 64.524 0.000 0.000 20.227 Approx polarizability: 107.319 -0.006 108.848 0.000 0.000 30.181 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 --- -9.2678 -4.2432 -0.0009 -0.0005 0.0006 3.2265 Low frequencies --- 391.8842 404.3507 620.1968 Diagonal vibrational polarizability: 1.1324060 1.2915278 9.8542462 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 -- 391.8841 404.3507 620.1968 Red. masses -- 2.9461 2.7460 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9884 0.0000 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.03 0.23 0.00 2 6 0.00 0.00 0.25 0.00 0.00 0.00 0.39 0.00 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 -0.23 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 -0.20 0.00 5 6 0.00 0.00 -0.11 0.00 0.00 -0.19 -0.03 0.20 0.00 6 1 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 0.08 0.00 7 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 0.00 8 1 0.00 0.00 -0.29 0.00 0.00 -0.40 -0.25 -0.08 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 0.51 0.25 -0.01 0.00 10 1 0.00 0.00 -0.19 0.00 0.00 -0.51 0.25 0.01 0.00 11 7 0.00 0.00 0.21 0.00 0.00 0.00 -0.34 0.00 0.00 12 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 0.00 4 5 6 A A A Frequencies -- 645.1671 676.7577 747.7128 Red. masses -- 6.2045 1.7582 1.5812 Frc consts -- 1.5216 0.4744 0.5208 IR Inten -- 0.2822 89.6281 82.3791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 2 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 3 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 4 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 6 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 7 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 8 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 9 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 10 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 12 1 0.00 0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 7 8 9 A A A Frequencies -- 854.1122 882.7847 991.8976 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5267 0.5787 0.7408 IR Inten -- 10.7729 0.0000 1.5328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 3 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 6 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 7 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 8 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 9 1 0.00 0.00 -0.01 0.00 0.00 0.53 0.00 0.00 0.58 10 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 11 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 12 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 10 11 12 A A A Frequencies -- 1005.6796 1022.4351 1047.8287 Red. masses -- 1.3861 6.1834 4.2425 Frc consts -- 0.8260 3.8084 2.7444 IR Inten -- 0.0000 3.6583 0.4324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.18 0.31 0.00 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 3 6 0.00 0.00 0.10 -0.18 -0.32 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 -0.08 0.03 -0.13 0.00 -0.17 0.19 0.00 5 6 0.00 0.00 0.08 0.03 0.13 0.00 -0.17 -0.19 0.00 6 1 0.00 0.00 0.55 -0.25 0.31 0.00 -0.24 -0.11 0.00 7 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 8 1 0.00 0.00 -0.55 -0.24 -0.32 0.00 -0.24 0.10 0.00 9 1 0.00 0.00 0.43 -0.01 -0.19 0.00 -0.45 0.02 0.00 10 1 0.00 0.00 -0.43 -0.01 0.19 0.00 -0.45 -0.03 0.00 11 7 0.00 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 12 1 0.00 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 13 14 15 A A A Frequencies -- 1052.3103 1082.2056 1087.1678 Red. masses -- 1.3585 1.9505 1.7371 Frc consts -- 0.8864 1.3459 1.2097 IR Inten -- 0.4117 2.7412 4.2122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.02 0.12 0.00 -0.07 0.08 0.00 2 6 0.00 0.00 0.14 -0.04 0.00 0.00 0.00 -0.10 0.00 3 6 0.00 0.00 -0.08 0.02 -0.13 0.00 0.07 0.08 0.00 4 6 0.00 0.00 0.01 -0.01 0.15 0.00 -0.08 0.08 0.00 5 6 0.00 0.00 0.01 -0.02 -0.16 0.00 0.08 0.07 0.00 6 1 0.00 0.00 0.44 0.45 0.37 0.00 -0.31 -0.04 0.00 7 1 0.00 0.00 -0.75 -0.05 0.01 0.00 0.00 -0.56 0.00 8 1 0.00 0.00 0.44 0.45 -0.36 0.00 0.32 -0.05 0.00 9 1 0.00 0.00 -0.10 0.18 0.30 0.00 -0.35 -0.10 0.00 10 1 0.00 0.00 -0.10 0.17 -0.30 0.00 0.36 -0.10 0.00 11 7 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 -0.09 0.00 12 1 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 -0.38 0.00 16 17 18 A A A Frequencies -- 1199.7908 1228.7097 1299.7410 Red. masses -- 1.0923 1.1875 1.3936 Frc consts -- 0.9264 1.0563 1.3871 IR Inten -- 2.7178 1.7792 3.1839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 2 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.03 -0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 4 6 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 5 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 6 1 -0.45 -0.25 0.00 -0.40 -0.20 0.00 0.04 0.01 0.00 7 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 8 1 0.45 -0.24 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 9 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 10 1 0.12 -0.08 0.00 0.43 -0.32 0.00 0.40 -0.30 0.00 11 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 19 20 21 A A A Frequencies -- 1374.0789 1416.1101 1523.6918 Red. masses -- 2.6447 1.4776 1.9693 Frc consts -- 2.9420 1.7458 2.6938 IR Inten -- 10.6755 3.0809 21.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 2 6 0.00 -0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 3 6 -0.10 0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 4 6 0.17 0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 5 6 -0.17 0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 6 1 0.15 0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 7 1 0.00 0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 8 1 -0.15 0.07 0.00 0.39 -0.23 0.00 -0.44 0.18 0.00 9 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 10 1 0.40 -0.30 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 11 7 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 12 1 0.00 0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2715 1656.6660 1676.5086 Red. masses -- 2.0661 3.4755 4.7928 Frc consts -- 3.0399 5.6200 7.9368 IR Inten -- 47.9313 31.7878 33.8011 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.00 -0.10 -0.14 0.00 0.26 0.05 0.00 2 6 0.00 0.20 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 3 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 0.26 -0.05 0.00 4 6 0.13 0.02 0.00 -0.01 0.14 0.00 -0.28 -0.09 0.00 5 6 -0.13 0.02 0.00 0.01 0.14 0.00 -0.28 0.09 0.00 6 1 -0.04 -0.16 0.00 0.21 0.02 0.00 -0.19 -0.22 0.00 7 1 0.00 -0.48 0.00 0.00 -0.23 0.00 -0.15 0.00 0.00 8 1 0.04 -0.16 0.00 -0.20 0.02 0.00 -0.20 0.22 0.00 9 1 -0.24 -0.26 0.00 -0.07 0.13 0.00 0.31 0.36 0.00 10 1 0.25 -0.26 0.00 0.07 0.13 0.00 0.32 -0.35 0.00 11 7 0.00 0.07 0.00 0.00 -0.26 0.00 0.13 0.00 0.00 12 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.14 0.01 0.00 25 26 27 A A A Frequencies -- 3223.1813 3240.1219 3241.6377 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6840 6.7539 6.7795 IR Inten -- 0.3040 1.0215 10.8258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.05 0.00 2 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.04 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.03 0.00 6 1 -0.12 0.21 0.00 -0.30 0.54 0.00 -0.28 0.51 0.00 7 1 0.93 0.00 0.00 0.01 0.00 0.00 -0.33 0.00 0.00 8 1 -0.12 -0.21 0.00 0.31 0.57 0.00 -0.26 -0.49 0.00 9 1 -0.03 0.05 0.00 0.18 -0.26 0.00 -0.19 0.27 0.00 10 1 -0.03 -0.05 0.00 -0.17 -0.25 0.00 -0.20 -0.29 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 3252.4428 3253.7923 3569.7053 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8448 6.8651 8.1129 IR Inten -- 20.2519 0.4095 158.4669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 5 6 -0.03 -0.05 0.00 0.03 0.05 0.00 0.00 0.00 0.00 6 1 -0.15 0.27 0.00 0.17 -0.30 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 8 1 0.15 0.27 0.00 0.16 0.30 0.00 0.00 0.00 0.00 9 1 -0.36 0.52 0.00 -0.36 0.50 0.00 -0.01 0.01 0.00 10 1 0.36 0.52 0.00 -0.35 -0.50 0.00 -0.01 -0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 12 1 0.00 -0.01 0.00 0.02 0.00 0.00 -1.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06534 318.54852 630.61385 X 1.00000 0.00002 0.00000 Y -0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78322 5.66551 2.86188 Zero-point vibrational energy 270648.8 (Joules/Mol) 64.68661 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.83 581.77 892.32 928.25 973.70 (Kelvin) 1075.79 1228.88 1270.13 1427.12 1446.95 1471.05 1507.59 1514.04 1557.05 1564.19 1726.23 1767.84 1870.04 1976.99 2037.46 2192.25 2273.66 2383.57 2412.12 4637.43 4661.81 4663.99 4679.53 4681.48 5136.00 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107457 Thermal correction to Enthalpy= 0.108401 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560604 Sum of electronic and thermal Enthalpies= -248.559660 Sum of electronic and thermal Free Energies= -248.592476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.430 16.854 69.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.488 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171242D-34 -34.766389 -80.052568 Total V=0 0.445828D+13 12.649167 29.125784 Vib (Bot) 0.678696D-47 -47.168325 -108.609082 Vib (Bot) 1 0.457504D+00 -0.339605 -0.781969 Vib (Bot) 2 0.439388D+00 -0.357151 -0.822372 Vib (Bot) 3 0.235748D+00 -0.627551 -1.444990 Vib (V=0) 0.176698D+01 0.247231 0.569271 Vib (V=0) 1 0.117772D+01 0.071044 0.163584 Vib (V=0) 2 0.116563D+01 0.066560 0.153261 Vib (V=0) 3 0.105279D+01 0.022342 0.051444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896270D+05 4.952439 11.403412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191887 -0.000073192 -0.000000098 2 6 0.000059110 0.000144515 0.000000422 3 6 0.000114643 0.000008274 -0.000000186 4 6 -0.000141847 -0.000105211 0.000000455 5 6 0.000150336 -0.000063932 0.000000451 6 1 0.000010041 0.000010825 -0.000000193 7 1 -0.000009420 -0.000011614 -0.000000100 8 1 -0.000007031 -0.000003547 -0.000000140 9 1 0.000022711 0.000016445 -0.000000050 10 1 -0.000027988 0.000016059 -0.000000045 11 7 0.000014065 0.000030144 -0.000000443 12 1 0.000007267 0.000031234 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191887 RMS 0.000062830 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 --- 0.01365 0.01381 0.02981 0.03190 0.05232 Eigenvalues --- 0.05353 0.06184 0.06610 0.07120 0.08047 Eigenvalues --- 0.08068 0.10762 0.10900 0.18491 0.20075 Eigenvalues --- 0.20307 0.20655 0.20789 0.29591 0.40316 Eigenvalues --- 0.42019 0.71179 0.72408 0.86962 1.04794 Eigenvalues --- 1.09403 1.18847 1.19046 1.33669 1.38280 Angle between quadratic step and forces= 52.48 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000033 0.000001 0.000005 0.000000 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.36467 -0.00019 0.00000 -0.00026 -0.00023 1.36444 Y1 -2.28391 -0.00007 0.00000 0.00000 -0.00002 -2.28393 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.67475 0.00006 0.00000 0.00006 0.00006 2.67481 Y2 0.01136 0.00014 0.00000 0.00027 0.00026 0.01162 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.34429 0.00011 0.00000 0.00018 0.00016 1.34444 Y3 2.29556 0.00001 0.00000 0.00010 0.00008 2.29564 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.27000 -0.00014 0.00000 -0.00009 -0.00011 -1.27011 Y4 2.24399 -0.00011 0.00000 -0.00030 -0.00035 2.24365 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.25058 0.00015 0.00000 0.00008 0.00010 -1.25047 Y5 -2.25446 -0.00006 0.00000 -0.00026 -0.00031 -2.25477 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.35088 0.00001 0.00000 0.00015 0.00019 2.35107 Y6 -4.07835 0.00001 0.00000 0.00024 0.00023 -4.07812 Z6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X7 4.72557 -0.00001 0.00000 0.00003 0.00003 4.72560 Y7 0.02076 -0.00001 0.00000 -0.00020 -0.00019 0.02057 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.31556 -0.00001 0.00000 -0.00014 -0.00018 2.31538 Y8 4.09815 0.00000 0.00000 0.00025 0.00024 4.09838 Z8 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 X9 -2.44680 0.00002 0.00000 0.00027 0.00023 -2.44657 Y9 3.91893 0.00002 0.00000 -0.00004 -0.00009 3.91884 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.41192 -0.00003 0.00000 -0.00039 -0.00034 -2.41227 Y10 -3.94016 0.00002 0.00000 0.00006 0.00000 -3.94016 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.47381 0.00001 0.00000 0.00004 0.00004 -2.47377 Y11 -0.01073 0.00003 0.00000 -0.00007 -0.00012 -0.01085 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.39542 0.00001 0.00000 0.00006 0.00006 -4.39536 Y12 -0.01951 0.00003 0.00000 0.00035 0.00027 -0.01924 Z12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.095703D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 5 minutes 10.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:08:32 2015.