Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71677/Gau-10004.inp -scrdir=/home/scan-user-1/run/71677/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10005. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808337.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BENZENE_FREQUENCY_AVC --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.37528 0.55442 0.00006 C 1.02104 0.55435 0.00047 C 1.71924 1.76347 -0.00002 C 1.02111 2.97276 -0.00105 C -0.37512 2.97282 -0.00151 C -1.07336 1.76362 -0.00092 H -0.91848 -0.38641 0.00049 H 1.56413 -0.38654 0.00125 H 2.80562 1.7635 0.00034 H 1.56443 3.91351 -0.00147 H -0.91833 3.91364 -0.00229 H -2.15974 1.76373 -0.00125 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 -0.375284 0.554417 0.000057 2 6 0 1.021042 0.554351 0.000469 3 6 0 1.719238 1.763471 -0.000022 4 6 0 1.021110 2.972755 -0.001052 5 6 0 -0.375118 2.972820 -0.001513 6 6 0 -1.073363 1.763615 -0.000918 7 1 0 -0.918476 -0.386412 0.000493 8 1 0 1.564133 -0.386539 0.001252 9 1 0 2.805616 1.763495 0.000335 10 1 0 1.564427 3.913512 -0.001473 11 1 0 -0.918329 3.913642 -0.002291 12 1 0 -2.159740 1.763734 -0.001249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396326 0.000000 3 C 2.418436 1.396227 0.000000 4 C 2.792539 2.418404 1.396335 0.000000 5 C 2.418404 2.792536 2.418440 1.396228 0.000000 6 C 1.396236 2.418440 2.792601 2.418437 1.396325 7 H 1.086378 2.155636 3.402871 3.878917 3.402893 8 H 2.155629 1.086380 2.155598 3.402901 3.878917 9 H 3.402939 2.155628 1.086378 2.155638 3.402872 10 H 3.878917 3.402827 2.155608 1.086378 2.155629 11 H 3.402836 3.878918 3.402940 2.155619 1.086382 12 H 2.155628 3.402938 3.878978 3.402872 2.155636 6 7 8 9 10 6 C 0.000000 7 H 2.155599 0.000000 8 H 3.402874 2.482609 0.000000 9 H 3.878979 4.300112 2.482726 0.000000 10 H 3.402939 4.965295 4.300052 2.482565 0.000000 11 H 2.155610 4.300055 4.965298 4.300105 2.482756 12 H 1.086377 2.482714 4.300106 4.965356 4.300112 11 12 11 H 0.000000 12 H 2.482581 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6899696 5.6897573 2.8449317 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2461583259 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27462124. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258212316 A.U. after 11 cycles Convg = 0.5342D-08 -V/T = 2.0101 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 **** Warning!!: The largest alpha MO coefficient is 0.10769940D+02 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=27181036. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.39D+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= 1.35D+01 9.54D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.06D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.45D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.79D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.48D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.20D-15 1.71D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18717 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74002 -0.74001 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45815 -0.43853 -0.41653 Alpha occ. eigenvalues -- -0.41652 -0.35997 -0.33960 -0.33959 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00265 0.00265 0.09107 0.14508 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18179 0.18180 0.19063 0.30067 Alpha virt. eigenvalues -- 0.30067 0.31816 0.31818 0.46727 0.52698 Alpha virt. eigenvalues -- 0.54820 0.55037 0.56107 0.59186 0.60118 Alpha virt. eigenvalues -- 0.60119 0.60152 0.60155 0.62463 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81971 0.81971 Alpha virt. eigenvalues -- 0.82615 0.84413 0.84414 0.92447 0.93696 Alpha virt. eigenvalues -- 0.93697 0.95836 1.07891 1.07893 1.12955 Alpha virt. eigenvalues -- 1.12958 1.20169 1.26172 1.30041 1.40667 Alpha virt. eigenvalues -- 1.40668 1.42835 1.42836 1.43144 1.43145 Alpha virt. eigenvalues -- 1.74987 1.75780 1.81457 1.88188 1.92331 Alpha virt. eigenvalues -- 1.92334 1.96905 1.96906 1.97799 1.97800 Alpha virt. eigenvalues -- 2.02383 2.07408 2.07408 2.29641 2.29642 Alpha virt. eigenvalues -- 2.35629 2.35632 2.36672 2.41071 2.41468 Alpha virt. eigenvalues -- 2.41470 2.44334 2.44335 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52552 2.59356 2.59998 2.59999 2.65771 Alpha virt. eigenvalues -- 2.77146 2.81106 2.81109 3.04873 3.04875 Alpha virt. eigenvalues -- 3.19229 3.23455 3.24744 3.24745 3.39407 Alpha virt. eigenvalues -- 3.50851 3.50853 3.95218 4.13040 4.16189 Alpha virt. eigenvalues -- 4.16189 4.43897 4.43898 4.83059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803272 0.549441 -0.035815 -0.040499 -0.035813 0.549533 2 C 0.549441 4.803266 0.549536 -0.035813 -0.040499 -0.035815 3 C -0.035815 0.549536 4.803287 0.549454 -0.035815 -0.040491 4 C -0.040499 -0.035813 0.549454 4.803273 0.549521 -0.035815 5 C -0.035813 -0.040499 -0.035815 0.549521 4.803267 0.549457 6 C 0.549533 -0.035815 -0.040491 -0.035815 0.549457 4.803286 7 H 0.368523 -0.042225 0.004824 0.000600 0.004824 -0.042224 8 H -0.042226 0.368523 -0.042225 0.004824 0.000600 0.004824 9 H 0.004823 -0.042222 0.368523 -0.042223 0.004823 0.000599 10 H 0.000600 0.004824 -0.042225 0.368523 -0.042224 0.004823 11 H 0.004824 0.000600 0.004823 -0.042225 0.368523 -0.042225 12 H -0.042222 0.004823 0.000599 0.004823 -0.042223 0.368523 7 8 9 10 11 12 1 C 0.368523 -0.042226 0.004823 0.000600 0.004824 -0.042222 2 C -0.042225 0.368523 -0.042222 0.004824 0.000600 0.004823 3 C 0.004824 -0.042225 0.368523 -0.042225 0.004823 0.000599 4 C 0.000600 0.004824 -0.042223 0.368523 -0.042225 0.004823 5 C 0.004824 0.000600 0.004823 -0.042224 0.368523 -0.042223 6 C -0.042224 0.004824 0.000599 0.004823 -0.042225 0.368523 7 H 0.634490 -0.006448 -0.000189 0.000015 -0.000189 -0.006447 8 H -0.006448 0.634491 -0.006447 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006447 0.634471 -0.006447 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006447 0.634490 -0.006448 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006448 0.634492 -0.006447 12 H -0.006447 -0.000189 0.000015 -0.000189 -0.006447 0.634470 Mulliken atomic charges: 1 1 C -0.084441 2 C -0.084439 3 C -0.084475 4 C -0.084441 5 C -0.084440 6 C -0.084474 7 H 0.084447 8 H 0.084447 9 H 0.084462 10 H 0.084447 11 H 0.084447 12 H 0.084462 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C 0.000007 3 C -0.000013 4 C 0.000006 5 C 0.000007 6 C -0.000012 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015229 2 C -0.015226 3 C -0.015161 4 C -0.015230 5 C -0.015225 6 C -0.015162 7 H 0.015197 8 H 0.015195 9 H 0.015224 10 H 0.015197 11 H 0.015195 12 H 0.015224 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000032 2 C -0.000031 3 C 0.000063 4 C -0.000033 5 C -0.000030 6 C 0.000063 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 940.2709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4729 YY= -31.4736 ZZ= -38.5345 XY= 0.0001 XZ= 0.0023 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3534 ZZ= -4.7075 XY= 0.0001 XZ= 0.0023 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4914 YYY= -166.5192 ZZZ= 0.0573 XYY= -10.1638 XXY= -55.5032 XXZ= 0.0173 XZZ= -12.4442 YZZ= -67.9583 YYZ= -0.0004 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.4242 YYYY= -858.0713 ZZZZ= -39.9039 XXXY= -53.7718 XXXZ= -0.0124 YYYX= -53.7744 YYYZ= 0.0972 ZZZX= -0.0265 ZZZY= 0.1915 XXYY= -191.4067 XXZZ= -64.4457 YYZZ= -180.2743 XXYZ= 0.0491 YYXZ= -0.0023 ZZXY= -21.9463 N-N= 2.032461583259D+02 E-N=-9.438606894367D+02 KE= 2.299427422643D+02 Exact polarizability: 71.793 0.000 71.792 0.016 -0.032 21.425 Approx polarizability: 119.447 0.000 119.445 0.028 -0.056 32.013 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 --- -5.1642 -0.0010 -0.0009 -0.0005 13.0466 16.7439 Low frequencies --- 414.1402 414.9607 621.1690 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 -- 414.1402 414.9607 621.1686 Red. masses -- 2.9442 2.9457 6.0762 Frc consts -- 0.2975 0.2988 1.3813 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 0.00 0.12 0.22 0.22 0.00 2 6 0.00 0.00 -0.21 0.00 0.00 0.12 0.22 -0.25 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.24 -0.02 -0.15 0.00 4 6 0.00 0.00 0.21 0.00 0.00 0.12 -0.22 -0.22 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 0.12 -0.22 0.25 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.24 0.02 0.15 0.00 7 1 0.00 0.00 0.45 0.00 0.00 0.26 0.04 0.32 0.00 8 1 0.00 0.00 -0.46 0.00 0.00 0.26 0.08 -0.33 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.52 -0.02 0.22 0.00 10 1 0.00 0.00 0.45 0.00 0.00 0.26 -0.04 -0.32 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 0.26 -0.08 0.33 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.52 0.02 -0.22 0.00 4 5 6 A A A Frequencies -- 621.1957 694.7554 718.2900 Red. masses -- 6.0756 1.0848 3.8785 Frc consts -- 1.3813 0.3085 1.1790 IR Inten -- 0.0000 74.2383 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.24 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.04 0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.36 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.01 -0.24 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.04 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.36 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.26 0.08 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.25 0.04 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.36 0.02 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.26 -0.08 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.25 -0.04 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.36 -0.02 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.9791 865.8384 974.4830 Red. masses -- 1.2476 1.2476 1.3588 Frc consts -- 0.5500 0.5511 0.7603 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.09 2 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.09 5 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 7 1 0.00 0.00 0.50 0.00 0.00 -0.28 0.00 0.00 0.49 8 1 0.00 0.00 0.49 0.00 0.00 0.29 0.00 0.00 -0.49 9 1 0.00 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 10 1 0.00 0.00 -0.50 0.00 0.00 0.28 0.00 0.00 0.49 11 1 0.00 0.00 -0.49 0.00 0.00 -0.29 0.00 0.00 -0.49 12 1 0.00 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 974.9979 1013.4081 1017.8682 Red. masses -- 1.3585 1.2229 6.5560 Frc consts -- 0.7609 0.7400 4.0020 IR Inten -- 0.0003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.15 0.25 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.15 -0.25 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.29 0.00 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.15 0.25 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.15 -0.25 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.29 0.00 0.00 7 1 0.00 0.00 0.28 0.00 0.00 0.40 0.14 0.25 0.00 8 1 0.00 0.00 0.29 0.00 0.00 -0.40 0.14 -0.25 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 0.41 -0.29 0.00 0.00 10 1 0.00 0.00 0.28 0.00 0.00 -0.40 0.14 0.25 0.00 11 1 0.00 0.00 0.29 0.00 0.00 0.40 0.14 -0.25 0.00 12 1 0.00 0.00 -0.57 0.00 0.00 -0.41 -0.29 0.00 0.00 13 14 15 A A A Frequencies -- 1019.6805 1066.5383 1066.9414 Red. masses -- 6.0148 1.6861 1.6872 Frc consts -- 3.6847 1.1300 1.1316 IR Inten -- 0.0000 3.3822 3.3725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.24 0.00 0.09 0.07 0.00 -0.03 0.09 0.00 2 6 0.14 -0.24 0.00 -0.09 0.07 0.00 -0.03 -0.09 0.00 3 6 0.28 0.00 0.00 0.00 -0.08 0.00 0.12 0.00 0.00 4 6 0.14 0.24 0.00 0.09 0.07 0.00 -0.03 0.09 0.00 5 6 -0.14 0.24 0.00 -0.09 0.07 0.00 -0.03 -0.09 0.00 6 6 -0.28 0.00 0.00 0.00 -0.08 0.00 0.12 0.00 0.00 7 1 -0.15 -0.26 0.00 0.29 -0.04 0.00 -0.38 0.29 0.00 8 1 0.15 -0.26 0.00 -0.29 -0.04 0.00 -0.37 -0.29 0.00 9 1 0.30 0.00 0.00 0.00 -0.55 0.00 0.13 0.00 0.00 10 1 0.15 0.26 0.00 0.29 -0.04 0.00 -0.38 0.29 0.00 11 1 -0.15 0.26 0.00 -0.29 -0.04 0.00 -0.37 -0.29 0.00 12 1 -0.30 0.00 0.00 0.00 -0.55 0.00 0.13 0.01 0.00 16 17 18 A A A Frequencies -- 1179.8505 1202.5896 1202.8176 Red. masses -- 1.0808 1.1344 1.1346 Frc consts -- 0.8865 0.9666 0.9671 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.05 0.03 0.00 2 6 0.03 0.02 0.00 -0.03 -0.01 0.00 0.05 0.03 0.00 3 6 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.00 0.03 -0.01 0.00 0.05 -0.03 0.00 5 6 0.03 0.02 0.00 0.03 0.01 0.00 -0.05 -0.03 0.00 6 6 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 7 1 -0.35 0.20 0.00 -0.26 0.14 0.00 -0.43 0.25 0.00 8 1 0.35 0.20 0.00 -0.24 -0.14 0.00 0.43 0.25 0.00 9 1 0.00 -0.41 0.00 0.00 0.57 0.00 0.00 -0.01 0.00 10 1 -0.35 0.20 0.00 0.26 -0.14 0.00 0.43 -0.25 0.00 11 1 0.35 0.20 0.00 0.24 0.14 0.00 -0.43 -0.25 0.00 12 1 0.00 -0.41 0.00 0.00 -0.57 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 1355.8496 1380.8973 1524.5273 Red. masses -- 6.6511 1.2476 2.0353 Frc consts -- 7.2038 1.4017 2.7871 IR Inten -- 0.0000 0.0000 6.6379 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.15 0.00 0.05 -0.03 0.00 -0.11 -0.03 0.00 2 6 -0.25 -0.15 0.00 0.05 0.03 0.00 0.11 -0.03 0.00 3 6 0.00 0.29 0.00 0.00 0.06 0.00 0.00 0.15 0.00 4 6 0.25 -0.15 0.00 -0.05 0.03 0.00 -0.10 -0.03 0.00 5 6 -0.25 -0.15 0.00 -0.05 -0.03 0.00 0.11 -0.03 0.00 6 6 0.00 0.29 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 7 1 -0.25 0.14 0.00 -0.35 0.20 0.00 0.18 -0.22 0.00 8 1 0.25 0.14 0.00 -0.35 -0.20 0.00 -0.19 -0.22 0.00 9 1 0.00 -0.29 0.00 0.00 -0.40 0.00 0.00 -0.54 0.00 10 1 -0.25 0.14 0.00 0.35 -0.20 0.00 0.18 -0.22 0.00 11 1 0.25 0.14 0.00 0.35 0.20 0.00 -0.19 -0.22 0.00 12 1 0.00 -0.29 0.00 0.00 0.40 0.00 0.00 -0.54 0.00 22 23 24 A A A Frequencies -- 1524.9012 1652.9728 1652.9972 Red. masses -- 2.0337 5.3867 5.3885 Frc consts -- 2.7863 8.6717 8.6749 IR Inten -- 6.6362 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 0.00 0.28 -0.17 0.00 0.09 0.12 0.00 2 6 0.09 0.11 0.00 -0.20 0.04 0.00 -0.22 -0.21 0.00 3 6 -0.09 0.00 0.00 0.13 -0.18 0.00 0.08 0.28 0.00 4 6 0.09 -0.11 0.00 -0.28 0.17 0.00 -0.09 -0.12 0.00 5 6 0.09 0.11 0.00 0.20 -0.04 0.00 0.22 0.21 0.00 6 6 -0.09 0.00 0.00 -0.13 0.18 0.00 -0.08 -0.28 0.00 7 1 -0.43 0.18 0.00 -0.36 0.20 0.00 0.07 0.15 0.00 8 1 -0.43 -0.18 0.00 0.09 0.22 0.00 0.36 0.12 0.00 9 1 -0.12 0.00 0.00 0.14 0.22 0.00 0.09 -0.35 0.00 10 1 -0.43 0.18 0.00 0.36 -0.20 0.00 -0.07 -0.15 0.00 11 1 -0.43 -0.18 0.00 -0.09 -0.22 0.00 -0.36 -0.12 0.00 12 1 -0.12 0.00 0.00 -0.14 -0.22 0.00 -0.09 0.35 0.00 25 26 27 A A A Frequencies -- 3172.3401 3181.8918 3181.9347 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4238 6.4876 6.4878 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 2 6 -0.02 0.03 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 4 6 -0.02 -0.03 0.00 0.01 0.01 0.00 0.02 0.04 0.00 5 6 -0.02 0.03 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 6 6 0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 7 1 0.20 0.35 0.00 0.09 0.16 0.00 0.27 0.47 0.00 8 1 0.20 -0.35 0.00 -0.19 0.33 0.00 0.21 -0.37 0.00 9 1 -0.41 0.00 0.00 0.56 0.00 0.00 0.12 0.00 0.00 10 1 0.20 0.35 0.00 -0.09 -0.16 0.00 -0.27 -0.47 0.00 11 1 0.20 -0.35 0.00 0.19 -0.33 0.00 -0.21 0.37 0.00 12 1 -0.41 0.00 0.00 -0.56 0.00 0.00 -0.12 0.00 0.00 28 29 30 A A A Frequencies -- 3197.5724 3197.6153 3208.1899 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5982 6.5984 6.6690 IR Inten -- 46.6852 46.6668 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 0.03 0.00 0.02 0.03 0.00 2 6 -0.03 0.04 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 3 6 -0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 4 6 0.02 0.03 0.00 0.01 0.03 0.00 -0.02 -0.03 0.00 5 6 -0.03 0.04 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 6 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 7 1 -0.22 -0.37 0.00 -0.19 -0.33 0.00 -0.20 -0.35 0.00 8 1 0.27 -0.47 0.00 -0.09 0.16 0.00 0.20 -0.35 0.00 9 1 0.11 0.00 0.00 -0.56 0.00 0.00 0.41 0.00 0.00 10 1 -0.22 -0.37 0.00 -0.19 -0.33 0.00 0.20 0.35 0.00 11 1 0.27 -0.47 0.00 -0.09 0.16 0.00 -0.20 0.35 0.00 12 1 0.11 0.00 0.00 -0.56 0.00 0.00 -0.41 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 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.17941 317.19124 634.37065 X 0.99957 0.02924 -0.00032 Y -0.02924 0.99957 0.00064 Z 0.00034 -0.00063 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27308 0.27306 0.13654 Rotational constants (GHZ): 5.68997 5.68976 2.84493 Zero-point vibrational energy 264172.5 (Joules/Mol) 63.13874 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.85 597.04 893.72 893.76 999.60 (Kelvin) 1033.46 1244.51 1245.75 1402.06 1402.80 1458.07 1464.48 1467.09 1534.51 1535.09 1697.54 1730.26 1730.58 1950.76 1986.80 2193.45 2193.99 2378.26 2378.29 4564.28 4578.03 4578.09 4600.59 4600.65 4615.86 Zero-point correction= 0.100618 (Hartree/Particle) Thermal correction to Energy= 0.105006 Thermal correction to Enthalpy= 0.105950 Thermal correction to Gibbs Free Energy= 0.073156 Sum of electronic and zero-point Energies= -232.157594 Sum of electronic and thermal Energies= -232.153206 Sum of electronic and thermal Enthalpies= -232.152262 Sum of electronic and thermal Free Energies= -232.185056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.892 17.138 69.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.115 11.177 4.382 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.438 0.909 Q Log10(Q) Ln(Q) Total Bot 0.224135D-33 -33.649490 -77.480814 Total V=0 0.428030D+13 12.631474 29.085044 Vib (Bot) 0.914513D-46 -46.038810 -106.008278 Vib (Bot) 1 0.425877D+00 -0.370716 -0.853606 Vib (Bot) 2 0.424771D+00 -0.371845 -0.856205 Vib (V=0) 0.174644D+01 0.242154 0.557580 Vib (V=0) 1 0.115679D+01 0.063254 0.145647 Vib (V=0) 2 0.115607D+01 0.062985 0.145028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904339D+05 4.956331 11.412374 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004364 -0.000070835 -0.000001622 2 6 -0.000007658 -0.000080656 0.000008228 3 6 0.000072017 0.000052571 -0.000007847 4 6 0.000074169 0.000024684 0.000002635 5 6 -0.000070137 0.000036775 0.000004050 6 6 -0.000071715 0.000038433 -0.000003964 7 1 0.000006325 0.000017730 -0.000000273 8 1 -0.000006069 0.000019493 -0.000001090 9 1 -0.000020673 -0.000005844 0.000000416 10 1 -0.000015637 -0.000012503 -0.000000269 11 1 0.000015007 -0.000015167 -0.000000613 12 1 0.000020008 -0.000004680 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080656 RMS 0.000033845 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 --- 0.01480 0.01485 0.02887 0.03258 0.05074 Eigenvalues --- 0.05076 0.05404 0.06389 0.06395 0.07755 Eigenvalues --- 0.07762 0.10397 0.10397 0.17871 0.19006 Eigenvalues --- 0.19058 0.19085 0.19749 0.28171 0.39390 Eigenvalues --- 0.39394 0.68006 0.68018 0.82019 0.95017 Eigenvalues --- 1.03718 1.11263 1.11286 1.29069 1.29090 Angle between quadratic step and forces= 49.25 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.70918 0.00000 0.00000 0.00000 0.00000 -0.70919 Y1 1.04770 -0.00007 0.00000 -0.00008 -0.00008 1.04761 Z1 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X2 1.92949 -0.00001 0.00000 0.00000 0.00000 1.92949 Y2 1.04757 -0.00008 0.00000 -0.00009 -0.00009 1.04748 Z2 0.00089 0.00001 0.00000 0.00006 0.00006 0.00095 X3 3.24889 0.00007 0.00000 0.00012 0.00012 3.24901 Y3 3.33248 0.00005 0.00000 0.00006 0.00006 3.33254 Z3 -0.00004 -0.00001 0.00000 -0.00005 -0.00005 -0.00009 X4 1.92962 0.00007 0.00000 0.00010 0.00010 1.92972 Y4 5.61769 0.00002 0.00000 0.00003 0.00003 5.61772 Z4 -0.00199 0.00000 0.00000 0.00001 0.00002 -0.00197 X5 -0.70887 -0.00007 0.00000 -0.00009 -0.00009 -0.70896 Y5 5.61782 0.00004 0.00000 0.00004 0.00004 5.61785 Z5 -0.00286 0.00000 0.00000 0.00004 0.00005 -0.00281 X6 -2.02836 -0.00007 0.00000 -0.00012 -0.00012 -2.02848 Y6 3.33275 0.00004 0.00000 0.00005 0.00005 3.33280 Z6 -0.00173 0.00000 0.00000 -0.00004 -0.00004 -0.00177 X7 -1.73567 0.00001 0.00000 -0.00005 -0.00005 -1.73571 Y7 -0.73021 0.00002 0.00000 0.00000 0.00000 -0.73021 Z7 0.00093 0.00000 0.00000 -0.00001 -0.00001 0.00092 X8 2.95578 -0.00001 0.00000 0.00005 0.00005 2.95584 Y8 -0.73045 0.00002 0.00000 0.00001 0.00001 -0.73044 Z8 0.00237 0.00000 0.00000 0.00005 0.00005 0.00242 X9 5.30185 -0.00002 0.00000 0.00006 0.00006 5.30191 Y9 3.33252 -0.00001 0.00000 -0.00009 -0.00009 3.33243 Z9 0.00063 0.00000 0.00000 -0.00007 -0.00007 0.00056 X10 2.95634 -0.00002 0.00000 -0.00010 -0.00010 2.95624 Y10 7.39547 -0.00001 0.00000 0.00008 0.00008 7.39554 Z10 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00279 X11 -1.73539 0.00002 0.00000 0.00008 0.00008 -1.73531 Y11 7.39571 -0.00002 0.00000 0.00007 0.00007 7.39578 Z11 -0.00433 0.00000 0.00000 0.00005 0.00005 -0.00428 X12 -4.08132 0.00002 0.00000 -0.00006 -0.00006 -4.08138 Y12 3.33297 0.00000 0.00000 -0.00007 -0.00007 3.33290 Z12 -0.00236 0.00000 0.00000 -0.00007 -0.00006 -0.00242 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.546715D-08 Optimization completed. -- Stationary point found. 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