Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87154/Gau-22323.inp" -scrdir="/home/scan-user-1/run/87154/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22324. 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: ES64L-G09RevD.01 24-Apr-2013 31-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6417609.cx1b/rwf ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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 opt ptf ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.71672 1.21173 0. C -1.41546 0.00003 0. C -0.71677 -1.2117 0. C 0.6669 -1.19025 0. C 0.66695 1.19023 0. H -1.23466 2.16346 0. H -2.5007 0.00005 0. H -1.23474 -2.16341 0. H 1.28557 -2.07944 0. H 2.32595 -0.00005 0. H 1.28565 2.07939 0. N 1.30908 -0.00003 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 -0.716722 1.211726 -0.000001 2 6 0 -1.415458 0.000026 -0.000002 3 6 0 -0.716772 -1.211697 0.000002 4 6 0 0.666902 -1.190254 -0.000001 5 6 0 0.666947 1.190231 0.000004 6 1 0 -1.234656 2.163456 -0.000002 7 1 0 -2.500702 0.000052 0.000000 8 1 0 -1.234736 -2.163411 0.000004 9 1 0 1.285568 -2.079444 0.000001 10 1 0 2.325953 -0.000045 -0.000003 11 1 0 1.285653 2.079392 0.000003 12 7 0 1.309077 -0.000027 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398731 0.000000 3 C 2.423423 1.398726 0.000000 4 C 2.771989 2.398539 1.383840 0.000000 5 C 1.383836 2.398541 2.771991 2.380485 0.000000 6 H 1.083534 2.170972 3.414654 3.855294 2.136179 7 H 2.156557 1.085244 2.156558 3.383865 3.383863 8 H 3.414658 2.170972 1.083534 2.136179 3.855297 9 H 3.852397 3.408774 2.182281 1.083239 3.327682 10 H 3.275097 3.741411 3.275099 2.041825 2.041827 11 H 2.182281 3.408777 3.852398 3.327678 1.083238 12 N 2.360552 2.724535 2.360553 1.352416 1.352422 6 7 8 9 10 6 H 0.000000 7 H 2.506629 0.000000 8 H 4.326867 2.506640 0.000000 9 H 4.934950 4.319739 2.521702 0.000000 10 H 4.166374 4.826655 4.166372 2.325145 0.000000 11 H 2.521711 4.319738 4.934951 4.158836 2.325141 12 N 3.339347 3.809779 3.339343 2.079550 1.016876 11 12 11 H 0.000000 12 N 2.079551 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 -0.716732 1.211720 -0.000001 2 6 0 -1.415458 0.000014 -0.000002 3 6 0 -0.716762 -1.211703 0.000002 4 6 0 0.666912 -1.190249 -0.000001 5 6 0 0.666937 1.190236 0.000004 6 1 0 -1.234674 2.163446 -0.000002 7 1 0 -2.500702 0.000032 0.000000 8 1 0 -1.234718 -2.163421 0.000004 9 1 0 1.285585 -2.079434 0.000001 10 1 0 2.325953 -0.000026 -0.000003 11 1 0 1.285636 2.079402 0.000003 12 7 0 1.309077 -0.000016 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655280 2.8618722 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 215.9885741031 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=27367412. 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) = -248.668060917 A.U. after 12 cycles NFock= 12 Conv=0.98D-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= 4.36D-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= 8.88D-15 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 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20810 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781444 0.514058 -0.018861 -0.035865 0.544373 0.384663 2 C 0.514058 4.757777 0.514062 -0.034422 -0.034422 -0.026777 3 C -0.018861 0.514062 4.781444 0.544369 -0.035865 0.003884 4 C -0.035865 -0.034422 0.544369 4.712183 -0.053536 0.000292 5 C 0.544373 -0.034422 -0.035865 -0.053536 4.712183 -0.034452 6 H 0.384663 -0.026777 0.003884 0.000292 -0.034452 0.487327 7 H -0.034069 0.381148 -0.034069 0.004486 0.004486 -0.004567 8 H 0.003884 -0.026777 0.384663 -0.034452 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024918 0.382042 0.003086 0.000009 10 H 0.003909 -0.000051 0.003909 -0.027770 -0.027770 -0.000105 11 H -0.024917 0.003233 0.000146 0.003086 0.382042 -0.003077 12 N -0.013200 -0.042681 -0.013199 0.360818 0.360815 0.003384 7 8 9 10 11 12 1 C -0.034069 0.003884 0.000146 0.003909 -0.024917 -0.013200 2 C 0.381148 -0.026777 0.003233 -0.000051 0.003233 -0.042681 3 C -0.034069 0.384663 -0.024918 0.003909 0.000146 -0.013199 4 C 0.004486 -0.034452 0.382042 -0.027770 0.003086 0.360818 5 C 0.004486 0.000292 0.003086 -0.027770 0.382042 0.360815 6 H -0.004567 -0.000109 0.000009 -0.000105 -0.003077 0.003384 7 H 0.496743 -0.004567 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004567 0.487327 -0.003077 -0.000105 0.000009 0.003384 9 H -0.000107 -0.003077 0.473724 -0.004808 -0.000135 -0.040620 10 H 0.000013 -0.000105 -0.004808 0.358365 -0.004808 0.357177 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473724 -0.040621 12 N -0.000012 0.003384 -0.040620 0.357177 -0.040621 6.537354 Mulliken charges: 1 1 C -0.105564 2 C -0.008381 3 C -0.105564 4 C 0.178769 5 C 0.178768 6 H 0.189528 7 H 0.190622 8 H 0.189528 9 H 0.211425 10 H 0.342045 11 H 0.211424 12 N -0.472599 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083963 2 C 0.182241 3 C 0.083963 4 C 0.390194 5 C 0.390192 12 N -0.130554 APT charges: 1 1 C -0.103730 2 C 0.203268 3 C -0.103734 4 C 0.165110 5 C 0.165105 6 H 0.112769 7 H 0.103512 8 H 0.112769 9 H 0.123619 10 H 0.299572 11 H 0.123619 12 N -0.201880 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009039 2 C 0.306780 3 C 0.009035 4 C 0.288729 5 C 0.288724 12 N 0.097693 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7036 ZZ= -11.1738 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2121 YYY= -0.0002 ZZZ= 0.0000 XYY= 2.8374 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6014 YYYY= -204.4165 ZZZZ= -34.0052 XXXY= -0.0003 XXXZ= -0.0001 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6868 XXZZ= -51.4860 YYZZ= -53.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.159885741031D+02 E-N=-9.985004118099D+02 KE= 2.461911085710D+02 Exact polarizability: 62.431 0.000 64.524 0.000 0.000 20.227 Approx polarizability: 107.320 0.000 108.847 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 --- -9.3845 -2.9473 0.0005 0.0011 0.0012 0.8646 Low frequencies --- 391.9004 404.3424 620.1995 Diagonal vibrational polarizability: 1.1324641 1.2915292 9.8549199 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 -- 391.9004 404.3424 620.1995 Red. masses -- 2.9458 2.7461 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9881 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 0.46 0.00 0.00 0.00 -0.35 0.00 0.00 11 1 0.00 0.00 -0.20 0.00 0.00 -0.51 0.25 0.01 0.00 12 7 0.00 0.00 0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.1581 676.7435 747.6944 Red. masses -- 6.2044 1.7579 1.5814 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2823 89.6585 82.3475 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 0.00 0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 11 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 12 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 854.0761 882.7840 991.8983 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5267 0.5787 0.7408 IR Inten -- 10.7752 0.0000 1.5300 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 0.00 0.00 0.00 0.53 0.00 0.00 0.58 10 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 11 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.6696 1022.4366 1047.8075 Red. masses -- 1.3862 6.1853 4.2388 Frc consts -- 0.8260 3.8096 2.7419 IR Inten -- 0.0000 3.6549 0.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.18 0.32 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 -0.24 0.32 0.00 -0.25 -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 -0.25 0.11 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 0.00 0.39 0.00 0.00 0.17 0.00 0.00 11 1 0.00 0.00 -0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 12 7 0.00 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.2632 1082.1894 1087.1607 Red. masses -- 1.3586 1.9511 1.7370 Frc consts -- 0.8863 1.3463 1.2096 IR Inten -- 0.4122 2.7413 4.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.02 0.13 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 -0.02 0.15 0.00 -0.08 0.08 0.00 5 6 0.00 0.00 0.01 -0.02 -0.15 0.00 0.08 0.08 0.00 6 1 0.00 0.00 0.44 0.45 0.37 0.00 -0.32 -0.04 0.00 7 1 0.00 0.00 -0.75 -0.05 0.00 0.00 0.00 -0.56 0.00 8 1 0.00 0.00 0.44 0.45 -0.37 0.00 0.32 -0.04 0.00 9 1 0.00 0.00 -0.10 0.17 0.30 0.00 -0.35 -0.10 0.00 10 1 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 -0.38 0.00 11 1 0.00 0.00 -0.10 0.17 -0.30 0.00 0.35 -0.10 0.00 12 7 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.7393 1228.7222 1299.7913 Red. masses -- 1.0923 1.1875 1.3932 Frc consts -- 0.9264 1.0563 1.3868 IR Inten -- 2.7165 1.7791 3.1809 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 -0.19 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 -0.25 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 11 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 1374.0745 1416.0907 1523.6669 Red. masses -- 2.6456 1.4777 1.9693 Frc consts -- 2.9430 1.7459 2.6936 IR Inten -- 10.6718 3.0787 21.0679 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 0.38 -0.23 0.00 -0.44 0.19 0.00 9 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 10 1 0.00 0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 11 1 0.40 -0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 12 7 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2429 1656.6321 1676.5388 Red. masses -- 2.0671 3.4729 4.7928 Frc consts -- 3.0413 5.6156 7.9371 IR Inten -- 47.8967 31.8270 33.7932 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.00 -0.10 -0.13 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 0.20 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 -0.19 0.22 0.00 9 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 0.31 0.35 0.00 10 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.14 0.00 0.00 11 1 0.25 -0.26 0.00 0.07 0.13 0.00 0.31 -0.35 0.00 12 7 0.00 0.07 0.00 0.00 -0.26 0.00 0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3223.3067 3240.1711 3241.6877 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6845 6.7540 6.7797 IR Inten -- 0.3001 0.9886 10.8534 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 0.05 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.03 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 0.55 0.00 -0.27 0.50 0.00 7 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 8 1 -0.12 -0.21 0.00 0.30 0.56 0.00 -0.27 -0.50 0.00 9 1 -0.03 0.05 0.00 0.18 -0.26 0.00 -0.20 0.28 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.03 -0.05 0.00 -0.18 -0.26 0.00 -0.20 -0.28 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3252.4352 3253.7897 3569.7784 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8448 6.8652 8.1132 IR Inten -- 20.2752 0.3949 158.4642 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 0.17 0.30 0.00 0.00 0.00 0.00 9 1 -0.36 0.52 0.00 -0.35 0.50 0.00 0.01 -0.01 0.00 10 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 11 1 0.36 0.52 0.00 -0.35 -0.50 0.00 0.01 0.01 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 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 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06784 318.54775 630.61559 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) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78317 5.66553 2.86187 Zero-point vibrational energy 270649.1 (Joules/Mol) 64.68668 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.86 581.76 892.33 928.24 973.68 (Kelvin) 1075.76 1228.82 1270.13 1427.12 1446.93 1471.06 1507.56 1513.97 1557.03 1564.18 1726.16 1767.86 1870.11 1976.98 2037.44 2192.21 2273.61 2383.52 2412.16 4637.61 4661.88 4664.06 4679.52 4681.47 5136.11 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= -248.559659 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 1.487 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 0.171223D-34 -34.766438 -80.052681 Total V=0 0.445832D+13 12.649172 29.125794 Vib (Bot) 0.678616D-47 -47.168376 -108.609199 Vib (Bot) 1 0.457480D+00 -0.339628 -0.782022 Vib (Bot) 2 0.439400D+00 -0.357140 -0.822345 Vib (Bot) 3 0.235747D+00 -0.627554 -1.444997 Vib (V=0) 0.176699D+01 0.247234 0.569276 Vib (V=0) 1 0.117771D+01 0.071038 0.163570 Vib (V=0) 2 0.116564D+01 0.066563 0.153268 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 0.896273D+05 4.952441 11.403416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002724 0.000003495 0.000000308 2 6 -0.000006195 0.000002433 0.000000546 3 6 0.000006199 -0.000005783 -0.000000422 4 6 -0.000001618 0.000001124 0.000000251 5 6 0.000001714 -0.000004883 -0.000001182 6 1 -0.000000279 -0.000001031 0.000000067 7 1 0.000001496 -0.000000378 -0.000000227 8 1 -0.000000692 0.000001486 0.000000028 9 1 -0.000000454 -0.000000172 -0.000000170 10 1 -0.000001643 -0.000000198 0.000000032 11 1 -0.000000527 0.000000934 0.000000183 12 7 -0.000000728 0.000002973 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000002289 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 --- 0.05352 0.06184 0.06610 0.07120 0.08047 Eigenvalues --- 0.08067 0.10762 0.10900 0.18490 0.20075 Eigenvalues --- 0.20307 0.20654 0.20789 0.29591 0.40316 Eigenvalues --- 0.42019 0.71176 0.72411 0.86965 1.04795 Eigenvalues --- 1.09399 1.18859 1.19038 1.33665 1.38287 Angle between quadratic step and forces= 52.53 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 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 -1.35441 0.00000 0.00000 0.00000 0.00000 -1.35440 Y1 2.28983 0.00000 0.00000 0.00000 0.00000 2.28983 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.67483 -0.00001 0.00000 0.00000 0.00000 -2.67483 Y2 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.35450 0.00001 0.00000 0.00001 0.00001 -1.35449 Y3 -2.28978 -0.00001 0.00000 0.00000 -0.00001 -2.28978 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.26026 0.00000 0.00000 0.00000 0.00000 1.26026 Y4 -2.24925 0.00000 0.00000 0.00000 0.00000 -2.24925 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 1.26035 0.00000 0.00000 0.00000 0.00000 1.26035 Y5 2.24921 0.00000 0.00000 -0.00001 -0.00001 2.24920 Z5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X6 -2.33316 0.00000 0.00000 0.00000 0.00000 -2.33316 Y6 4.08834 0.00000 0.00000 0.00000 0.00000 4.08834 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -4.72564 0.00000 0.00000 0.00000 0.00000 -4.72564 Y7 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.33331 0.00000 0.00000 -0.00001 -0.00001 -2.33332 Y8 -4.08825 0.00000 0.00000 0.00001 0.00001 -4.08825 Z8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X9 2.42937 0.00000 0.00000 0.00000 0.00000 2.42937 Y9 -3.92958 0.00000 0.00000 0.00000 0.00000 -3.92958 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 4.39541 0.00000 0.00000 -0.00001 0.00000 4.39541 Y10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 Z10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X11 2.42953 0.00000 0.00000 -0.00001 -0.00001 2.42952 Y11 3.92948 0.00000 0.00000 0.00000 0.00000 3.92949 Z11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X12 2.47380 0.00000 0.00000 0.00000 0.00000 2.47380 Y12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.153655D-10 Optimization completed. -- Stationary point found. 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A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 11 minutes 12.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 31 03:59:21 2014.