Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41889/Gau-3212.inp -scrdir=/home/scan-user-1/run/41889/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 3213. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5357466.cx1/rwf --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 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=1,11=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=1/1,2,10; 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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 O 3 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 5 D6 0 Variables: B1 1.33569 B2 1.49115 B3 1.39378 B4 1.39378 B5 1.19777 B6 1.19777 B7 1.08223 B8 1.08223 A1 108.13778 A2 107.54966 A3 108.62512 A4 122.70587 A5 129.74448 A6 129.79248 A7 129.79248 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3357 calculate D2E/DX2 analytically ! ! B2 1.4912 calculate D2E/DX2 analytically ! ! B3 1.3938 calculate D2E/DX2 analytically ! ! B4 1.3938 calculate D2E/DX2 analytically ! ! B5 1.1978 calculate D2E/DX2 analytically ! ! B6 1.1978 calculate D2E/DX2 analytically ! ! B7 1.0822 calculate D2E/DX2 analytically ! ! B8 1.0822 calculate D2E/DX2 analytically ! ! A1 108.1378 calculate D2E/DX2 analytically ! ! A2 107.5497 calculate D2E/DX2 analytically ! ! A3 108.6251 calculate D2E/DX2 analytically ! ! A4 122.7059 calculate D2E/DX2 analytically ! ! A5 129.7445 calculate D2E/DX2 analytically ! ! A6 129.7925 calculate D2E/DX2 analytically ! ! A7 129.7925 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 180.0 calculate D2E/DX2 analytically ! ! D4 180.0 calculate D2E/DX2 analytically ! ! D5 180.0 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.335686 3 6 0 1.417058 0.000000 1.799886 4 8 0 2.230137 0.000000 0.667843 5 6 0 1.417058 0.000000 -0.464200 6 8 0 1.858117 0.000000 -1.577808 7 8 0 1.858117 0.000000 2.913494 8 1 0 -0.831548 0.000000 -0.692635 9 1 0 -0.831548 0.000000 2.028321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335686 0.000000 3 C 2.290773 1.491152 0.000000 4 O 2.327987 2.327988 1.393779 0.000000 5 C 1.491152 2.290773 2.264086 1.393779 0.000000 6 O 2.437638 3.455582 3.406370 2.276258 1.197771 7 O 3.455582 2.437638 1.197771 2.276258 3.406369 8 H 1.082227 2.192158 3.356917 3.350346 2.260179 9 H 2.192158 1.082227 2.260179 3.350346 3.356917 6 7 8 9 6 O 0.000000 7 O 4.491303 0.000000 8 H 2.831577 4.498718 0.000000 9 H 4.498718 2.831577 2.720956 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667843 -1.258251 2 6 0 0.000000 -0.667843 -1.258251 3 6 0 0.000000 -1.132043 0.158806 4 8 0 0.000000 0.000000 0.971886 5 6 0 0.000000 1.132043 0.158806 6 8 0 0.000000 2.245651 0.599866 7 8 0 0.000000 -2.245651 0.599866 8 1 0 0.000000 1.360478 -2.089799 9 1 0 0.000000 -1.360478 -2.089799 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8433475 2.4471814 1.8025790 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3555566189 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 43 13 15 38 NBsUse= 109 1.00D-06 NBFU= 43 13 15 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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=19032840. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289544638 A.U. after 13 cycles Convg = 0.6561D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=18796312. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.17D-14 5.56D-09 XBig12= 1.20D+02 9.39D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.17D-14 5.56D-09 XBig12= 2.57D+01 1.18D+00. 18 vectors produced by pass 2 Test12= 1.17D-14 5.56D-09 XBig12= 7.87D-01 1.88D-01. 18 vectors produced by pass 3 Test12= 1.17D-14 5.56D-09 XBig12= 1.55D-02 4.01D-02. 18 vectors produced by pass 4 Test12= 1.17D-14 5.56D-09 XBig12= 1.22D-04 2.05D-03. 18 vectors produced by pass 5 Test12= 1.17D-14 5.56D-09 XBig12= 4.85D-07 1.55D-04. 13 vectors produced by pass 6 Test12= 1.17D-14 5.56D-09 XBig12= 7.28D-10 5.60D-06. 2 vectors produced by pass 7 Test12= 1.17D-14 5.56D-09 XBig12= 8.47D-13 1.76D-07. Inverted reduced A of dimension 123 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 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. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.22790 -19.18058 -19.18058 -10.35455 -10.35453 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15248 -1.08986 -1.05185 Alpha occ. eigenvalues -- -0.85816 -0.70973 -0.64285 -0.60604 -0.52410 Alpha occ. eigenvalues -- -0.50822 -0.48823 -0.47197 -0.45196 -0.42646 Alpha occ. eigenvalues -- -0.42008 -0.34699 -0.33137 -0.32674 -0.29929 Alpha virt. eigenvalues -- -0.11714 0.02378 0.05104 0.08975 0.12217 Alpha virt. eigenvalues -- 0.14149 0.18409 0.21128 0.27817 0.29617 Alpha virt. eigenvalues -- 0.38958 0.39427 0.46758 0.48057 0.49205 Alpha virt. eigenvalues -- 0.55425 0.55905 0.58268 0.59877 0.62344 Alpha virt. eigenvalues -- 0.63885 0.64857 0.74305 0.75738 0.79808 Alpha virt. eigenvalues -- 0.80607 0.84892 0.89712 0.92558 0.95136 Alpha virt. eigenvalues -- 0.96289 0.99207 1.01924 1.02255 1.07472 Alpha virt. eigenvalues -- 1.12101 1.12773 1.29045 1.31573 1.34270 Alpha virt. eigenvalues -- 1.35568 1.41022 1.46622 1.49179 1.50479 Alpha virt. eigenvalues -- 1.59367 1.70039 1.73204 1.73928 1.76523 Alpha virt. eigenvalues -- 1.76959 1.77833 1.78246 1.79951 1.90524 Alpha virt. eigenvalues -- 1.92706 1.97066 2.03896 2.05345 2.10186 Alpha virt. eigenvalues -- 2.22307 2.24728 2.27972 2.30514 2.49421 Alpha virt. eigenvalues -- 2.50496 2.59197 2.61028 2.61889 2.66441 Alpha virt. eigenvalues -- 2.73540 2.79891 2.90839 2.95321 3.00331 Alpha virt. eigenvalues -- 3.12287 3.20108 3.93493 3.97146 4.07764 Alpha virt. eigenvalues -- 4.31372 4.33417 4.42575 4.78284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221368 0.464482 -0.028187 -0.097195 0.337154 -0.069343 2 C 0.464482 5.221368 0.337154 -0.097195 -0.028187 0.004177 3 C -0.028187 0.337154 4.302592 0.228991 -0.038025 -0.000109 4 O -0.097195 -0.097195 0.228991 8.316979 0.228991 -0.062864 5 C 0.337154 -0.028187 -0.038025 0.228991 4.302592 0.608666 6 O -0.069343 0.004177 -0.000109 -0.062864 0.608666 7.933951 7 O 0.004177 -0.069343 0.608666 -0.062864 -0.000109 -0.000026 8 H 0.358013 -0.029664 0.004139 0.002360 -0.027255 -0.000045 9 H -0.029664 0.358013 -0.027255 0.002360 0.004139 -0.000037 7 8 9 1 C 0.004177 0.358013 -0.029664 2 C -0.069343 -0.029664 0.358013 3 C 0.608666 0.004139 -0.027255 4 O -0.062864 0.002360 0.002360 5 C -0.000109 -0.027255 0.004139 6 O -0.000026 -0.000045 -0.000037 7 O 7.933951 -0.000037 -0.000045 8 H -0.000037 0.501439 -0.001872 9 H -0.000045 -0.001872 0.501439 Mulliken atomic charges: 1 1 C -0.160805 2 C -0.160805 3 C 0.612035 4 O -0.459563 5 C 0.612035 6 O -0.414370 7 O -0.414370 8 H 0.192920 9 H 0.192920 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032116 2 C 0.032116 3 C 0.612035 4 O -0.459563 5 C 0.612035 6 O -0.414370 7 O -0.414370 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.085796 2 C -0.085796 3 C 1.035342 4 O -0.784385 5 C 1.035342 6 O -0.643765 7 O -0.643765 8 H 0.086412 9 H 0.086412 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000616 2 C 0.000616 3 C 1.035342 4 O -0.784385 5 C 1.035342 6 O -0.643765 7 O -0.643765 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.7378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0721 Tot= 4.0721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7065 YY= -46.9573 ZZ= -35.6245 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0563 YY= -7.1945 ZZ= 4.1383 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.4596 XYY= 0.0000 XXY= 0.0000 XXZ= 4.2866 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.1300 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0831 YYYY= -547.8304 ZZZZ= -199.1388 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.8999 XXZZ= -43.5456 YYZZ= -108.4988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743555566189D+02 E-N=-1.436255210201D+03 KE= 3.759862836023D+02 Symmetry A1 KE= 2.141185585890D+02 Symmetry A2 KE= 3.583453187918D+00 Symmetry B1 KE= 1.062132771302D+01 Symmetry B2 KE= 1.476629441123D+02 Exact polarizability: 19.919 0.000 71.239 0.000 0.000 41.294 Approx polarizability: 29.984 0.000 142.023 0.000 0.000 59.994 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.3106 -6.1725 -0.0010 -0.0009 -0.0003 11.9816 Low frequencies --- 167.8669 264.0540 400.3174 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 B1 A2 A1 Frequencies -- 167.8668 264.0540 400.3174 Red. masses -- 15.3943 4.1721 12.9180 Frc consts -- 0.2556 0.1714 1.2197 IR Inten -- 3.0213 0.0000 10.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.32 0.00 0.00 0.00 -0.02 0.24 2 6 0.08 0.00 0.00 -0.32 0.00 0.00 0.00 0.02 0.24 3 6 0.11 0.00 0.00 -0.13 0.00 0.00 0.00 -0.02 0.13 4 8 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 5 6 0.11 0.00 0.00 0.13 0.00 0.00 0.00 0.02 0.13 6 8 -0.48 0.00 0.00 -0.14 0.00 0.00 0.00 0.25 -0.47 7 8 -0.48 0.00 0.00 0.14 0.00 0.00 0.00 -0.25 -0.47 8 1 -0.12 0.00 0.00 0.60 0.00 0.00 0.00 0.04 0.29 9 1 -0.12 0.00 0.00 -0.60 0.00 0.00 0.00 -0.04 0.29 4 5 6 B2 A1 B1 Frequencies -- 558.2709 636.2986 639.8090 Red. masses -- 4.7681 10.6705 2.5029 Frc consts -- 0.8756 2.5454 0.6037 IR Inten -- 2.3611 0.5129 0.7808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 -0.17 0.00 0.03 0.03 0.01 0.00 0.00 2 6 0.00 -0.15 0.17 0.00 -0.03 0.03 0.01 0.00 0.00 3 6 0.00 0.13 0.13 0.00 -0.38 -0.02 0.22 0.00 0.00 4 8 0.00 0.14 0.00 0.00 0.00 -0.25 -0.15 0.00 0.00 5 6 0.00 0.13 -0.13 0.00 0.38 -0.02 0.22 0.00 0.00 6 8 0.00 -0.02 0.23 0.00 0.40 0.13 -0.06 0.00 0.00 7 8 0.00 -0.02 -0.23 0.00 -0.40 0.13 -0.06 0.00 0.00 8 1 0.00 -0.43 -0.40 0.00 -0.28 -0.24 -0.66 0.00 0.00 9 1 0.00 -0.43 0.40 0.00 0.28 -0.24 -0.66 0.00 0.00 7 8 9 B2 A2 B1 Frequencies -- 702.9006 762.0808 853.4355 Red. masses -- 8.8102 8.2972 1.8580 Frc consts -- 2.5646 2.8391 0.7973 IR Inten -- 34.8895 0.0000 68.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 -0.22 0.21 0.00 0.00 0.12 0.00 0.00 2 6 0.00 0.35 0.22 -0.21 0.00 0.00 0.12 0.00 0.00 3 6 0.00 -0.03 0.33 0.51 0.00 0.00 -0.14 0.00 0.00 4 8 0.00 -0.10 0.00 0.00 0.00 0.00 0.05 0.00 0.00 5 6 0.00 -0.03 -0.33 -0.51 0.00 0.00 -0.14 0.00 0.00 6 8 0.00 -0.21 -0.06 0.13 0.00 0.00 0.03 0.00 0.00 7 8 0.00 -0.21 0.06 -0.13 0.00 0.00 0.03 0.00 0.00 8 1 0.00 0.32 -0.25 0.42 0.00 0.00 -0.68 0.00 0.00 9 1 0.00 0.32 0.25 -0.42 0.00 0.00 -0.68 0.00 0.00 10 11 12 A1 B2 A2 Frequencies -- 876.9369 911.1735 977.5235 Red. masses -- 9.4415 9.0703 1.2858 Frc consts -- 4.2779 4.4368 0.7239 IR Inten -- 6.0808 112.9873 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.44 0.00 0.01 0.12 0.11 0.00 0.00 2 6 0.00 0.01 0.44 0.00 0.01 -0.12 -0.11 0.00 0.00 3 6 0.00 0.07 -0.07 0.00 -0.18 0.01 0.00 0.00 0.00 4 8 0.00 0.00 -0.48 0.00 0.62 0.00 0.00 0.00 0.00 5 6 0.00 -0.07 -0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 6 8 0.00 -0.10 -0.07 0.00 -0.20 0.01 0.00 0.00 0.00 7 8 0.00 0.10 -0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 8 1 0.00 -0.12 0.39 0.00 0.29 0.36 -0.70 0.00 0.00 9 1 0.00 0.12 0.39 0.00 0.29 -0.36 0.70 0.00 0.00 13 14 15 B2 A1 A1 Frequencies -- 1065.2586 1086.0339 1277.6132 Red. masses -- 3.2549 1.1621 6.9479 Frc consts -- 2.1762 0.8076 6.6819 IR Inten -- 48.1363 22.2332 158.5016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.17 0.00 0.04 -0.04 0.00 -0.04 -0.13 2 6 0.00 -0.09 -0.17 0.00 -0.04 -0.04 0.00 0.04 -0.13 3 6 0.00 0.11 0.22 0.00 0.01 0.03 0.00 0.16 0.41 4 8 0.00 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 5 6 0.00 0.11 -0.22 0.00 -0.01 0.03 0.00 -0.16 0.41 6 8 0.00 -0.01 0.03 0.00 0.03 0.00 0.00 0.05 -0.06 7 8 0.00 -0.01 -0.03 0.00 -0.03 0.00 0.00 -0.05 -0.06 8 1 0.00 0.33 0.54 0.00 0.58 0.40 0.00 -0.32 -0.37 9 1 0.00 0.33 -0.54 0.00 -0.58 0.40 0.00 0.32 -0.37 16 17 18 B2 A1 B2 Frequencies -- 1341.7059 1665.7448 1867.0617 Red. masses -- 1.7674 6.6316 12.8613 Frc consts -- 1.8745 10.8414 26.4152 IR Inten -- 2.5858 2.9106 557.6871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.16 0.00 0.50 0.04 0.00 -0.05 -0.03 2 6 0.00 0.07 -0.16 0.00 -0.50 0.04 0.00 -0.05 0.03 3 6 0.00 0.02 0.04 0.00 0.00 0.03 0.00 0.51 -0.27 4 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.02 -0.04 0.00 0.00 0.03 0.00 0.51 0.27 6 8 0.00 -0.03 -0.01 0.00 -0.03 -0.03 0.00 -0.35 -0.15 7 8 0.00 -0.03 0.01 0.00 0.03 -0.03 0.00 -0.35 0.15 8 1 0.00 -0.58 -0.36 0.00 -0.01 -0.49 0.00 0.10 0.07 9 1 0.00 -0.58 0.36 0.00 0.01 -0.49 0.00 0.10 -0.07 19 20 21 A1 B2 A1 Frequencies -- 1928.9164 3264.1307 3283.8961 Red. masses -- 12.6091 1.0895 1.1087 Frc consts -- 27.6415 6.8392 7.0446 IR Inten -- 56.7961 0.1171 0.1646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.04 -0.05 0.00 -0.05 0.05 2 6 0.00 -0.04 0.03 0.00 0.04 0.05 0.00 0.05 0.05 3 6 0.00 0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.12 -0.07 0.00 -0.45 0.54 0.00 0.45 -0.54 9 1 0.00 0.12 -0.07 0.00 -0.45 -0.54 0.00 -0.45 -0.54 ------------------- - 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.72199 737.477501001.19949 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.32843 0.11745 0.08651 Rotational constants (GHZ): 6.84335 2.44718 1.80258 Zero-point vibrational energy 146728.1 (Joules/Mol) 35.06887 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.52 379.91 575.97 803.23 915.49 (Kelvin) 920.54 1011.32 1096.46 1227.90 1261.72 1310.97 1406.44 1532.67 1562.56 1838.20 1930.41 2396.63 2686.28 2775.28 4696.35 4724.79 Zero-point correction= 0.055886 (Hartree/Particle) Thermal correction to Energy= 0.061070 Thermal correction to Enthalpy= 0.062014 Thermal correction to Gibbs Free Energy= 0.027467 Sum of electronic and zero-point Energies= -379.233659 Sum of electronic and thermal Energies= -379.228475 Sum of electronic and thermal Enthalpies= -379.227531 Sum of electronic and thermal Free Energies= -379.262077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.322 18.572 72.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 25.390 Vibrational 36.544 12.610 7.661 Vibration 1 0.625 1.882 2.459 Vibration 2 0.671 1.739 1.635 Vibration 3 0.766 1.469 0.961 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.232232D-12 -12.634079 -29.091041 Total V=0 0.117909D+14 13.071548 30.098351 Vib (Bot) 0.771081D-25 -25.112900 -57.824589 Vib (Bot) 1 0.120134D+01 0.079667 0.183439 Vib (Bot) 2 0.734100D+00 -0.134245 -0.309110 Vib (Bot) 3 0.445134D+00 -0.351509 -0.809379 Vib (Bot) 4 0.278868D+00 -0.554601 -1.277015 Vib (V=0) 0.391495D+01 0.592727 1.364804 Vib (V=0) 1 0.180124D+01 0.255571 0.588475 Vib (V=0) 2 0.138820D+01 0.142453 0.328009 Vib (V=0) 3 0.116944D+01 0.067976 0.156522 Vib (V=0) 4 0.107251D+01 0.030401 0.070002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.789813D+05 4.897524 11.276966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020560 0.000000000 0.000096675 2 6 -0.000020560 0.000000000 -0.000096675 3 6 0.000011701 0.000000000 -0.000059275 4 8 -0.000019737 0.000000000 0.000000000 5 6 0.000011701 0.000000000 0.000059275 6 8 -0.000004591 0.000000000 0.000003974 7 8 -0.000004591 0.000000000 -0.000003974 8 1 0.000023318 0.000000000 -0.000032478 9 1 0.000023318 0.000000000 0.000032478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096675 RMS 0.000033609 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000064( 1) 3 C 2 -0.000005( 2) 1 -0.000007( 9) 4 O 3 -0.000059( 3) 2 -0.000018( 10) 1 0.000000( 16) 0 5 C 4 -0.000056( 4) 3 -0.000088( 11) 2 0.000000( 17) 0 6 O 5 -0.000005( 5) 4 0.000006( 12) 3 0.000000( 18) 0 7 O 3 -0.000005( 6) 2 -0.000006( 13) 1 0.000000( 19) 0 8 H 1 0.000003( 7) 2 0.000082( 14) 3 0.000000( 20) 0 9 H 2 0.000003( 8) 1 0.000082( 15) 5 0.000000( 21) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000088321 RMS 0.000039229 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 --- 0.02362 0.04128 0.05429 0.07878 0.15186 Eigenvalues --- 0.15372 0.16951 0.18230 0.24208 0.29501 Eigenvalues --- 0.36895 0.37522 0.38413 0.42621 0.57857 Eigenvalues --- 0.66271 0.80863 0.91245 0.94792 1.84638 Eigenvalues --- 8.95225 Angle between quadratic step and forces= 33.84 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.52408 -0.00006 0.00000 -0.00013 -0.00013 2.52395 B2 2.81787 -0.00001 0.00000 0.00003 0.00003 2.81789 B3 2.63386 -0.00006 0.00000 -0.00016 -0.00016 2.63370 B4 2.63386 -0.00006 0.00000 -0.00016 -0.00016 2.63370 B5 2.26346 -0.00001 0.00000 0.00001 0.00001 2.26347 B6 2.26346 -0.00001 0.00000 0.00001 0.00001 2.26347 B7 2.04511 0.00000 0.00000 0.00001 0.00001 2.04512 B8 2.04511 0.00000 0.00000 0.00001 0.00001 2.04512 A1 1.88736 -0.00001 0.00000 -0.00006 -0.00006 1.88730 A2 1.87710 -0.00002 0.00000 0.00011 0.00011 1.87721 A3 1.89587 -0.00009 0.00000 -0.00011 -0.00011 1.89576 A4 2.14162 0.00001 0.00000 0.00001 0.00001 2.14164 A5 2.26447 -0.00001 0.00000 -0.00013 -0.00013 2.26434 A6 2.26531 0.00008 0.00000 0.00050 0.00050 2.26581 A7 2.26531 0.00008 0.00000 0.00050 0.00050 2.26581 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.875606D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3357 -DE/DX = -0.0001 ! ! B2 1.4912 -DE/DX = 0.0 ! ! B3 1.3938 -DE/DX = -0.0001 ! ! B4 1.3938 -DE/DX = -0.0001 ! ! B5 1.1978 -DE/DX = 0.0 ! ! B6 1.1978 -DE/DX = 0.0 ! ! B7 1.0822 -DE/DX = 0.0 ! ! B8 1.0822 -DE/DX = 0.0 ! ! A1 108.1378 -DE/DX = 0.0 ! ! A2 107.5497 -DE/DX = 0.0 ! ! A3 108.6251 -DE/DX = -0.0001 ! ! A4 122.7059 -DE/DX = 0.0 ! ! A5 129.7445 -DE/DX = 0.0 ! ! A6 129.7925 -DE/DX = 0.0001 ! ! A7 129.7925 -DE/DX = 0.0001 ! ! D1 0.0 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 180.0 -DE/DX = 0.0 ! ! D4 180.0 -DE/DX = 0.0 ! ! D5 180.0 -DE/DX = 0.0 ! ! D6 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d)\C4H2O3\SCAN-USER-1\20-Mar-201 1\1\\# freq b3lyp/6-31g(d) geom=connectivity\\[No Title]\\0,1\C\C,1,B1 \C,2,B2,1,A1\O,3,B3,2,A2,1,D1,0\C,4,B4,3,A3,2,D2,0\O,5,B5,4,A4,3,D3,0\ O,3,B6,2,A5,1,D4,0\H,1,B7,2,A6,3,D5,0\H,2,B8,1,A7,5,D6,0\\B1=1.3356858 7\B2=1.4911521\B3=1.39377905\B4=1.39377872\B5=1.19777144\B6=1.19777138 \B7=1.082227\B8=1.08222701\A1=108.13777538\A2=107.54966365\A3=108.6251 1606\A4=122.70587177\A5=129.74447768\A6=129.79247773\A7=129.79247913\D 1=0.\D2=0.\D3=180.\D4=180.\D5=180.\D6=180.\\Version=EM64L-G09RevB.01\S tate=1-A1\HF=-379.2895446\RMSD=6.561e-09\RMSF=3.361e-05\ZeroPoint=0.05 58858\Thermal=0.0610697\Dipole=-1.6021052,0.,0.\DipoleDeriv=-0.1317226 ,0.,0.2459517,0.,-0.092934,0.,0.1779744,0.,-0.032731,-0.1317227,0.,-0. 2459517,0.,-0.092934,0.,-0.1779744,0.,-0.0327309,1.0175807,0.,0.150443 2,0.,0.3850996,0.,0.0851982,0.,1.7033459,-0.8013573,0.,0.,0.,-0.203544 6,0.,0.,0.,-1.3482543,1.0175806,0.,-0.1504431,0.,0.3850996,0.,-0.08519 81,0.,1.7033459,-0.5263895,0.,0.3378031,0.,-0.3349731,0.,0.1257241,0., -1.069933,-0.5263895,0.,-0.3378032,0.,-0.3349731,0.,-0.1257241,0.,-1.0 69933,0.0412102,0.,-0.0276823,0.,0.1445798,0.,-0.0343919,0.,0.0734452, 0.0412102,0.,0.0276823,0.,0.1445798,0.,0.0343919,0.,0.0734452\Polar=41 .29432,0.,19.9186114,0.000001,0.,71.2386941\PG=C02V [C2(O1),SGV(C4H2O2 )]\NImag=0\\0.61090185,0.,0.11024216,0.14842931,0.,0.87273378,-0.11548 882,0.,-0.00247052,0.61090183,0.,-0.04557855,0.,0.,0.11024216,0.002470 49,0.,-0.54131626,-0.14842930,0.,0.87273380,-0.00969582,0.,-0.03067479 ,-0.19268139,0.,-0.01247770,0.56024782,0.,0.00252118,0.,0.,-0.07419204 ,0.,0.,0.18879553,-0.02616143,0.,-0.03211800,0.00034014,0.,-0.08340770 ,0.26653043,0.,0.97267009,-0.04741968,0.,-0.02402235,-0.04741967,0.,0. 02402235,-0.18826225,0.,0.02829272,0.40601259,0.,0.01570918,0.,0.,0.01 570918,0.,0.,-0.05698072,0.,0.,0.05158405,-0.01996446,0.,-0.00554309,0 .01996447,0.,-0.00554309,0.03839464,0.,-0.08221738,0.,0.,0.37561979,-0 .19268139,0.,0.01247771,-0.00969581,0.,0.03067479,0.06889208,0.,-0.037 09953,-0.18826226,0.,-0.03839463,0.56024778,0.,-0.07419204,0.,0.,0.002 52118,0.,0.,-0.01439583,0.,0.,-0.05698072,0.,0.,0.18879553,-0.00034014 ,0.,-0.08340770,0.02616143,0.,-0.03211801,0.03709952,0.,-0.10784643,-0 .02829272,0.,-0.08221738,-0.26653040,0.,0.97267012,-0.00876805,0.,0.04 830379,-0.00849957,0.,-0.00111928,-0.01163810,0.,0.00330166,0.03735700 ,0.,-0.02194590,-0.21429097,0.,0.26013756,0.20015731,0.,0.02075720,0., 0.,0.00132659,0.,0.,0.00664083,0.,0.,0.01339757,0.,0.,-0.06541761,0.,0 .,0.02822145,0.02748606,0.,-0.02810801,0.00689145,0.,0.00625370,-0.027 19464,0.,0.01918954,0.00287015,0.,-0.10285291,0.26779940,0.,-0.6902835 6,-0.28518917,0.,0.80819334,-0.00849958,0.,0.00111928,-0.00876806,0.,- 0.04830379,-0.21429100,0.,-0.26013759,0.03735700,0.,0.02194589,-0.0116 3810,0.,-0.00330166,0.00249780,0.,0.00445057,0.20015735,0.,0.00132659, 0.,0.,0.02075720,0.,0.,-0.06541761,0.,0.,0.01339757,0.,0.,0.00664083,0 .,0.,-0.00117120,0.,0.,0.02822145,-0.00689145,0.,0.00625370,-0.0274860 6,0.,-0.02810800,-0.26779943,0.,-0.69028353,-0.00287016,0.,-0.10285291 ,0.02719464,0.,0.01918954,-0.00445058,0.,-0.01152296,0.28518921,0.,0.8 0819330,-0.23827510,0.,-0.14855188,0.00992658,0.,0.00461054,-0.0034177 9,0.,0.00441288,-0.00468137,0.,-0.00202391,-0.00915355,0.,-0.02052072, 0.00179926,0.,0.00219974,0.00138531,0.,-0.00068643,0.24223109,0.,-0.03 775593,0.,0.,0.00697022,0.,0.,0.01274553,0.,0.,0.00208194,0.,0.,0.0002 8313,0.,0.,-0.00094933,0.,0.,-0.00280551,0.,0.,0.02433932,-0.14961295, 0.,-0.18061819,-0.02458456,0.,-0.00787624,0.00404970,0.,-0.00620386,0. 00447657,0.,0.00280348,0.00792772,0.,0.01021727,-0.00153202,0.,-0.0000 6555,-0.00249394,0.,-0.00080359,0.16116463,0.,0.18166462,0.00992658,0. ,-0.00461054,-0.23827508,0.,0.14855189,-0.00915355,0.,0.02052072,-0.00 468137,0.,0.00202391,-0.00341779,0.,-0.00441288,0.00138531,0.,0.000686 43,0.00179926,0.,-0.00219975,0.00018556,0.,0.00060485,0.24223106,0.,0. 00697022,0.,0.,-0.03775593,0.,0.,0.00028313,0.,0.,0.00208194,0.,0.,0.0 1274553,0.,0.,-0.00280551,0.,0.,-0.00094933,0.,0.,-0.00490937,0.,0.,0. 02433932,0.02458456,0.,-0.00787624,0.14961296,0.,-0.18061821,-0.007927 72,0.,0.01021727,-0.00447657,0.,0.00280348,-0.00404970,0.,-0.00620386, 0.00249394,0.,-0.00080359,0.00153202,0.,-0.00006555,-0.00060485,0.,0.0 0088205,-0.16116463,0.,0.18166464\\0.00002056,0.,-0.00009667,0.0000205 6,0.,0.00009667,-0.00001170,0.,0.00005927,0.00001974,0.,0.,-0.00001170 ,0.,-0.00005927,0.00000459,0.,-0.00000397,0.00000459,0.,0.00000397,-0. 00002332,0.,0.00003248,-0.00002332,0.,-0.00003248\\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 1 minutes 36.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 20:51:37 2011.