Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87127/Gau-15640.inp" -scrdir="/home/scan-user-1/run/87127/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15641. 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 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6411927.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; --------------- benzene opt ptf --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24173 -0.63865 0. C -0.06775 -1.39469 0. C 1.17395 -0.75604 0. C 1.24172 0.63867 0. C 0.06777 1.39469 0. C -1.17397 0.75602 0. H -2.20777 -1.13555 0. H -0.12051 -2.47976 0. H 2.08731 -1.34421 0. H 2.20779 1.13552 0. H 0.12047 2.47976 0. H -2.08728 1.34424 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 -1.241728 -0.638652 0.000000 2 6 0 -0.067748 -1.394693 0.000003 3 6 0 1.173953 -0.756040 -0.000003 4 6 0 1.241716 0.638674 0.000000 5 6 0 0.067773 1.394692 0.000002 6 6 0 -1.173967 0.756019 -0.000002 7 1 0 -2.207772 -1.135552 -0.000001 8 1 0 -0.120510 -2.479759 0.000004 9 1 0 2.087306 -1.344205 -0.000004 10 1 0 2.207791 1.135515 0.000000 11 1 0 0.120469 2.479761 0.000002 12 1 0 -2.087283 1.344240 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396316 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418529 2.792675 2.418529 1.396319 0.000000 6 C 1.396316 2.418529 2.792678 2.418531 1.396360 7 H 1.086347 2.155657 3.402954 3.879026 3.402975 8 H 2.155645 1.086348 2.155653 3.402982 3.879023 9 H 3.402980 2.155645 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402952 3.879023 3.402975 2.155643 1.086348 12 H 2.155649 3.402980 3.879025 3.402948 2.155646 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300139 2.482645 0.000000 11 H 2.155656 4.300139 4.965371 4.300135 2.482722 12 H 1.086347 2.482717 4.300135 4.965373 4.300143 11 12 11 H 0.000000 12 H 2.482655 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C6H6 Framework group C1[X(C6H6)] 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 -1.227484 0.665617 0.000000 2 6 0 -0.037273 1.395840 -0.000003 3 6 0 1.190184 0.730222 0.000003 4 6 0 1.227472 -0.665639 0.000000 5 6 0 0.037299 -1.395839 -0.000002 6 6 0 -1.190197 -0.730201 0.000002 7 1 0 -2.182446 1.183496 0.000001 8 1 0 -0.066326 2.481799 -0.000004 9 1 0 2.116164 1.298300 0.000004 10 1 0 2.182466 -1.183459 0.000000 11 1 0 0.066286 -2.481800 -0.000002 12 1 0 -2.116142 -1.298336 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894642 5.6894458 2.8447275 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 203.2397152999 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -232.258203340 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 **** Warning!!: The largest alpha MO coefficient is 0.10766971D+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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 4.13D+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 1.02D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 9.23D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.02D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.02D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.42D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.13D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 207 with 39 vectors. Isotropic polarizability for W= 0.000000 55.00 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 -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55037 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19223 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803313 0.549447 -0.035811 -0.040485 -0.035811 0.549482 2 C 0.549447 4.803311 0.549482 -0.035811 -0.040486 -0.035811 3 C -0.035811 0.549482 4.803308 0.549447 -0.035811 -0.040485 4 C -0.040485 -0.035811 0.549447 4.803313 0.549482 -0.035811 5 C -0.035811 -0.040486 -0.035811 0.549482 4.803311 0.549446 6 C 0.549482 -0.035811 -0.040485 -0.035811 0.549446 4.803308 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042224 0.368527 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368528 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042223 0.368527 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 6 C -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368527 7 H 0.634471 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634473 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634471 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634473 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken charges: 1 1 C -0.084459 2 C -0.084457 3 C -0.084453 4 C -0.084459 5 C -0.084457 6 C -0.084453 7 H 0.084457 8 H 0.084456 9 H 0.084456 10 H 0.084457 11 H 0.084456 12 H 0.084456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C -0.000001 3 C 0.000003 4 C -0.000002 5 C -0.000001 6 C 0.000003 APT charges: 1 1 C -0.015208 2 C -0.015218 3 C -0.015252 4 C -0.015208 5 C -0.015218 6 C -0.015252 7 H 0.015226 8 H 0.015223 9 H 0.015228 10 H 0.015226 11 H 0.015223 12 H 0.015228 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000018 2 C 0.000006 3 C -0.000023 4 C 0.000018 5 C 0.000005 6 C -0.000023 Electronic spatial extent (au): = 458.1730 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= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0007 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7415 YYYY= -270.7413 ZZZZ= -39.9047 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032397152999D+02 E-N=-9.438473313262D+02 KE= 2.299421353093D+02 Exact polarizability: 71.792 0.000 71.793 0.000 0.000 21.426 Approx polarizability: 119.456 0.000 119.456 0.000 0.000 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 --- -5.0211 -4.6278 -0.0006 -0.0002 0.0003 3.2465 Low frequencies --- 414.5375 414.5498 621.0653 Diagonal vibrational polarizability: 0.2795250 0.2795605 4.1385060 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 -- 414.5375 414.5498 621.0653 Red. masses -- 2.9450 2.9446 6.0752 Frc consts -- 0.2982 0.2981 1.3807 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 0.16 0.00 0.00 0.18 0.18 0.07 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.23 -0.04 0.35 0.00 3 6 0.00 0.00 -0.24 0.00 0.00 0.05 -0.26 -0.02 0.00 4 6 0.00 0.00 0.16 0.00 0.00 0.18 -0.18 -0.07 0.00 5 6 0.00 0.00 0.08 0.00 0.00 -0.23 0.04 -0.35 0.00 6 6 0.00 0.00 -0.24 0.00 0.00 0.05 0.26 0.02 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.39 0.00 -0.24 0.00 8 1 0.00 0.00 0.16 0.00 0.00 -0.50 0.03 0.35 0.00 9 1 0.00 0.00 -0.51 0.00 0.00 0.11 -0.11 -0.27 0.00 10 1 0.00 0.00 0.35 0.00 0.00 0.39 0.00 0.24 0.00 11 1 0.00 0.00 0.16 0.00 0.00 -0.50 -0.03 -0.35 0.00 12 1 0.00 0.00 -0.51 0.00 0.00 0.11 0.11 0.27 0.00 4 5 6 A A A Frequencies -- 621.0772 694.8089 718.3788 Red. masses -- 6.0751 1.0848 3.8769 Frc consts -- 1.3807 0.3086 1.1788 IR Inten -- 0.0000 74.2406 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.15 0.07 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.18 0.23 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.27 0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.15 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.18 -0.23 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.33 -0.10 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.22 0.06 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.31 0.02 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.33 0.10 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.22 -0.06 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.31 -0.02 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.3051 865.4099 974.6100 Red. masses -- 1.2476 1.2476 1.3588 Frc consts -- 0.5504 0.5505 0.7604 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 -0.05 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.10 3 6 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.04 4 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.06 5 6 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.10 6 6 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.04 7 1 0.00 0.00 0.35 0.00 0.00 0.45 0.00 0.00 -0.32 8 1 0.00 0.00 0.57 0.00 0.00 -0.08 0.00 0.00 0.57 9 1 0.00 0.00 0.22 0.00 0.00 -0.53 0.00 0.00 -0.24 10 1 0.00 0.00 -0.35 0.00 0.00 -0.45 0.00 0.00 -0.32 11 1 0.00 0.00 -0.57 0.00 0.00 0.08 0.00 0.00 0.57 12 1 0.00 0.00 -0.22 0.00 0.00 0.53 0.00 0.00 -0.24 10 11 12 A A A Frequencies -- 974.6943 1013.2929 1017.7934 Red. masses -- 1.3587 1.2230 6.5561 Frc consts -- 0.7605 0.7399 4.0014 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 -0.08 0.00 0.00 -0.06 0.25 -0.14 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 0.29 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 -0.25 -0.15 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.06 0.25 -0.14 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.01 0.29 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.06 -0.25 -0.15 0.00 7 1 0.00 0.00 0.47 0.00 0.00 0.40 0.25 -0.14 0.00 8 1 0.00 0.00 0.05 0.00 0.00 -0.40 -0.01 0.29 0.00 9 1 0.00 0.00 -0.51 0.00 0.00 0.40 -0.24 -0.15 0.00 10 1 0.00 0.00 0.47 0.00 0.00 -0.40 0.25 -0.14 0.00 11 1 0.00 0.00 0.05 0.00 0.00 0.40 -0.01 0.29 0.00 12 1 0.00 0.00 -0.51 0.00 0.00 -0.40 -0.24 -0.15 0.00 13 14 15 A A A Frequencies -- 1019.5120 1066.4259 1066.4477 Red. masses -- 6.0147 1.6873 1.6871 Frc consts -- 3.6834 1.1306 1.1305 IR Inten -- 0.0000 3.3830 3.3850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.13 0.00 -0.09 -0.03 0.00 0.06 -0.09 0.00 2 6 -0.01 0.28 0.00 0.00 0.12 0.00 -0.08 0.00 0.00 3 6 0.23 0.14 0.00 0.08 -0.04 0.00 0.07 0.09 0.00 4 6 0.24 -0.13 0.00 -0.09 -0.03 0.00 0.06 -0.09 0.00 5 6 0.01 -0.28 0.00 0.00 0.12 0.00 -0.08 0.00 0.00 6 6 -0.23 -0.14 0.00 0.08 -0.04 0.00 0.07 0.09 0.00 7 1 -0.26 0.14 0.00 -0.28 -0.37 0.00 -0.05 -0.31 0.00 8 1 -0.01 0.30 0.00 0.03 0.13 0.00 -0.54 -0.01 0.00 9 1 0.26 0.16 0.00 0.30 -0.38 0.00 -0.03 0.27 0.00 10 1 0.26 -0.14 0.00 -0.28 -0.37 0.00 -0.05 -0.31 0.00 11 1 0.01 -0.30 0.00 0.03 0.13 0.00 -0.54 -0.01 0.00 12 1 -0.26 -0.16 0.00 0.30 -0.38 0.00 -0.03 0.27 0.00 16 17 18 A A A Frequencies -- 1179.6485 1202.4998 1202.5297 Red. masses -- 1.0810 1.1346 1.1346 Frc consts -- 0.8863 0.9666 0.9667 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 0.02 0.04 0.00 0.02 0.03 0.00 2 6 0.03 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 3 6 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.03 0.05 0.00 4 6 -0.02 -0.03 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.00 5 6 0.03 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 6 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.03 -0.05 0.00 7 1 -0.19 -0.36 0.00 0.22 0.41 0.00 0.16 0.30 0.00 8 1 0.41 0.01 0.00 -0.53 -0.01 0.00 0.23 0.01 0.00 9 1 -0.21 0.35 0.00 0.03 -0.05 0.00 -0.30 0.49 0.00 10 1 -0.19 -0.36 0.00 -0.22 -0.41 0.00 -0.16 -0.30 0.00 11 1 0.41 0.01 0.00 0.53 0.01 0.00 -0.23 -0.01 0.00 12 1 -0.21 0.35 0.00 -0.03 0.05 0.00 0.30 -0.49 0.00 19 20 21 A A A Frequencies -- 1355.4927 1380.6927 1524.4275 Red. masses -- 6.6454 1.2476 2.0336 Frc consts -- 7.1939 1.4012 2.7844 IR Inten -- 0.0000 0.0000 6.6281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.26 0.00 -0.03 -0.05 0.00 0.11 0.07 0.00 2 6 0.29 0.01 0.00 -0.06 0.00 0.00 -0.02 -0.09 0.00 3 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.10 0.10 0.00 4 6 -0.14 -0.26 0.00 0.03 0.05 0.00 0.11 0.07 0.00 5 6 0.29 0.01 0.00 0.06 0.00 0.00 -0.02 -0.09 0.00 6 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.10 0.10 0.00 7 1 0.14 0.25 0.00 0.19 0.35 0.00 -0.13 -0.40 0.00 8 1 -0.28 -0.01 0.00 0.40 0.01 0.00 0.09 -0.11 0.00 9 1 0.15 -0.24 0.00 0.21 -0.34 0.00 0.23 -0.45 0.00 10 1 0.14 0.25 0.00 -0.19 -0.35 0.00 -0.13 -0.40 0.00 11 1 -0.28 -0.01 0.00 -0.40 -0.01 0.00 0.09 -0.11 0.00 12 1 0.15 -0.24 0.00 -0.21 0.34 0.00 0.23 -0.45 0.00 22 23 24 A A A Frequencies -- 1524.4379 1652.6486 1652.6623 Red. masses -- 2.0340 5.3859 5.3856 Frc consts -- 2.7849 8.6670 8.6666 IR Inten -- 6.6224 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.00 0.19 0.25 0.00 -0.07 0.17 0.00 2 6 0.15 -0.01 0.00 -0.25 -0.10 0.00 0.21 -0.11 0.00 3 6 -0.05 -0.09 0.00 0.10 0.12 0.00 -0.19 0.27 0.00 4 6 -0.02 0.12 0.00 -0.19 -0.25 0.00 0.07 -0.17 0.00 5 6 0.15 -0.01 0.00 0.25 0.10 0.00 -0.21 0.11 0.00 6 6 -0.05 -0.09 0.00 -0.10 -0.12 0.00 0.19 -0.27 0.00 7 1 -0.24 -0.26 0.00 -0.13 -0.37 0.00 -0.21 -0.05 0.00 8 1 -0.53 -0.03 0.00 0.32 -0.10 0.00 -0.26 -0.14 0.00 9 1 -0.19 0.10 0.00 0.18 0.03 0.00 0.19 -0.36 0.00 10 1 -0.24 -0.26 0.00 0.13 0.37 0.00 0.21 0.05 0.00 11 1 -0.53 -0.03 0.00 -0.32 0.10 0.00 0.26 0.14 0.00 12 1 -0.19 0.10 0.00 -0.18 -0.03 0.00 -0.19 0.36 0.00 25 26 27 A A A Frequencies -- 3171.7338 3181.2735 3181.3344 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4213 6.4851 6.4853 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 4 6 0.03 -0.02 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 5 6 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 7 1 -0.36 0.19 0.00 0.28 -0.16 0.00 0.42 -0.22 0.00 8 1 0.01 -0.41 0.00 -0.02 0.57 0.00 0.00 -0.05 0.00 9 1 0.35 0.21 0.00 -0.21 -0.13 0.00 0.44 0.27 0.00 10 1 -0.36 0.19 0.00 -0.29 0.16 0.00 -0.42 0.22 0.00 11 1 0.01 -0.41 0.00 0.02 -0.57 0.00 0.00 0.05 0.00 12 1 0.35 0.21 0.00 0.21 0.13 0.00 -0.44 -0.27 0.00 28 29 30 A A A Frequencies -- 3196.9401 3197.0044 3207.5618 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5956 6.5959 6.6664 IR Inten -- 46.6224 46.6131 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 2 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 3 6 0.02 0.01 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 4 6 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 5 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.04 0.00 6 6 0.02 0.01 0.00 0.04 0.03 0.00 0.03 0.02 0.00 7 1 0.30 -0.16 0.00 -0.40 0.22 0.00 -0.36 0.19 0.00 8 1 0.01 -0.57 0.00 0.01 -0.07 0.00 -0.01 0.41 0.00 9 1 -0.20 -0.12 0.00 -0.45 -0.28 0.00 0.35 0.21 0.00 10 1 0.30 -0.16 0.00 -0.40 0.22 0.00 0.36 -0.19 0.00 11 1 0.01 -0.57 0.00 0.01 -0.07 0.00 0.01 -0.41 0.00 12 1 -0.20 -0.12 0.00 -0.45 -0.28 0.00 -0.35 -0.21 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 -- 317.20758 317.20861 634.41619 X 0.99868 -0.05138 0.00000 Y 0.05138 0.99868 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27305 0.27305 0.13653 Rotational constants (GHZ): 5.68946 5.68945 2.84473 Zero-point vibrational energy 264128.3 (Joules/Mol) 63.12817 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.43 596.44 893.57 893.59 999.67 (Kelvin) 1033.59 1244.98 1245.13 1402.24 1402.37 1457.90 1464.38 1466.85 1534.35 1534.38 1697.25 1730.13 1730.17 1950.25 1986.51 2193.31 2193.32 2377.79 2377.81 4563.41 4577.14 4577.22 4599.68 4599.77 4614.96 Zero-point correction= 0.100601 (Hartree/Particle) Thermal correction to Energy= 0.104989 Thermal correction to Enthalpy= 0.105934 Thermal correction to Gibbs Free Energy= 0.073139 Sum of electronic and zero-point Energies= -232.157602 Sum of electronic and thermal Energies= -232.153214 Sum of electronic and thermal Enthalpies= -232.152270 Sum of electronic and thermal Free Energies= -232.185064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.882 17.141 69.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.104 11.179 4.383 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.228219D-33 -33.641648 -77.462757 Total V=0 0.428120D+13 12.631566 29.085255 Vib (Bot) 0.931076D-46 -46.031015 -105.990328 Vib (Bot) 1 0.425341D+00 -0.371263 -0.854864 Vib (Bot) 2 0.425324D+00 -0.371280 -0.854903 Vib (V=0) 0.174662D+01 0.242199 0.557683 Vib (V=0) 1 0.115644D+01 0.063123 0.145347 Vib (V=0) 2 0.115643D+01 0.063119 0.145338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904436D+05 4.956378 11.412482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006232 -0.000015250 0.000000085 2 6 -0.000022702 -0.000001145 -0.000000699 3 6 0.000008809 0.000011323 0.000000730 4 6 0.000012604 -0.000019767 -0.000000135 5 6 -0.000017658 0.000002700 -0.000000420 6 6 0.000013534 0.000021962 0.000000375 7 1 0.000001272 0.000001833 0.000000066 8 1 0.000003697 0.000002309 0.000000023 9 1 -0.000002996 -0.000000436 -0.000000032 10 1 -0.000003874 0.000002421 -0.000000027 11 1 0.000001255 -0.000002429 0.000000082 12 1 -0.000000173 -0.000003521 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022702 RMS 0.000008504 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 --- 0.01483 0.01483 0.02887 0.03257 0.05073 Eigenvalues --- 0.05073 0.05402 0.06389 0.06390 0.07754 Eigenvalues --- 0.07755 0.10394 0.10395 0.17864 0.19002 Eigenvalues --- 0.19070 0.19070 0.19742 0.28176 0.39375 Eigenvalues --- 0.39376 0.67983 0.67986 0.81974 0.94988 Eigenvalues --- 1.03680 1.11216 1.11224 1.29025 1.29027 Angle between quadratic step and forces= 51.79 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34653 0.00001 0.00000 0.00001 0.00001 -2.34652 Y1 -1.20688 -0.00002 0.00000 -0.00001 -0.00001 -1.20689 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.12803 -0.00002 0.00000 -0.00003 -0.00003 -0.12806 Y2 -2.63559 0.00000 0.00000 0.00000 0.00000 -2.63559 Z2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X3 2.21845 0.00001 0.00000 0.00000 0.00000 2.21845 Y3 -1.42871 0.00001 0.00000 0.00001 0.00001 -1.42870 Z3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X4 2.34650 0.00001 0.00000 0.00001 0.00001 2.34652 Y4 1.20692 -0.00002 0.00000 -0.00003 -0.00003 1.20689 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.12807 -0.00002 0.00000 -0.00002 -0.00001 0.12806 Y5 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.21848 0.00001 0.00000 0.00002 0.00002 -2.21845 Y6 1.42867 0.00002 0.00000 0.00003 0.00003 1.42870 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -4.17208 0.00000 0.00000 0.00000 0.00000 -4.17209 Y7 -2.14588 0.00000 0.00000 0.00002 0.00003 -2.14586 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -0.22773 0.00000 0.00000 0.00005 0.00005 -0.22768 Y8 -4.68607 0.00000 0.00000 0.00000 0.00000 -4.68606 Z8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X9 3.94444 0.00000 0.00000 -0.00003 -0.00003 3.94441 Y9 -2.54018 0.00000 0.00000 -0.00003 -0.00003 -2.54021 Z9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X10 4.17212 0.00000 0.00000 -0.00003 -0.00003 4.17209 Y10 2.14581 0.00000 0.00000 0.00005 0.00004 2.14586 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.22765 0.00000 0.00000 0.00002 0.00003 0.22768 Y11 4.68607 0.00000 0.00000 -0.00001 -0.00001 4.68606 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -3.94439 0.00000 0.00000 -0.00002 -0.00001 -3.94441 Y12 2.54025 0.00000 0.00000 -0.00004 -0.00004 2.54021 Z12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.970070D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 17:49:04 2014.