Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6020. 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. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_SME3_FREQ_NOSYMM.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 nosymm ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; ---------- SMe3+ FREQ ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.57672 1.21403 0.00389 H -0.08438 2.14811 0.28076 H -0.5818 1.07864 -1.07905 H -1.59164 1.20544 0.40565 C -0.47107 -1.62843 0.14185 H 0.08791 -2.49235 0.5062 H -1.48538 -1.6561 0.54431 H -0.482 -1.59924 -0.94908 C 1.93757 -0.1221 -0.05718 H 2.51268 -0.97599 0.30566 H 1.78731 -0.17987 -1.13664 H 2.44688 0.80286 0.21963 S 0.33671 -0.13925 0.81401 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 -0.576721 1.214026 0.003889 2 1 0 -0.084383 2.148105 0.280758 3 1 0 -0.581800 1.078638 -1.079052 4 1 0 -1.591644 1.205444 0.405654 5 6 0 -0.471069 -1.628428 0.141854 6 1 0 0.087911 -2.492348 0.506195 7 1 0 -1.485378 -1.656096 0.544307 8 1 0 -0.481999 -1.599243 -0.949079 9 6 0 1.937569 -0.122096 -0.057184 10 1 0 2.512684 -0.975994 0.305664 11 1 0 1.787309 -0.179873 -1.136642 12 1 0 2.446880 0.802855 0.219629 13 16 0 0.336707 -0.139253 0.814007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091383 1.800074 0.000000 4 H 1.091585 1.782146 1.800060 0.000000 5 C 2.847761 3.798818 2.971713 3.058776 0.000000 6 H 3.798849 4.649119 3.964021 4.062595 1.091586 7 H 3.058645 4.062535 3.306133 2.866867 1.091584 8 H 2.971801 3.963990 2.682890 3.306491 1.091378 9 C 2.847913 3.058808 2.972069 3.798937 2.847839 10 H 3.798905 4.062680 3.964187 4.649105 3.058641 11 H 2.971936 3.306317 2.683253 3.964228 2.972059 12 H 3.059047 2.867181 3.306891 4.062802 3.798896 13 S 1.822637 2.386143 2.431170 2.386106 1.822617 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800071 1.800057 0.000000 9 C 3.058876 3.798883 2.971826 0.000000 10 H 2.866891 4.062510 3.306198 1.091585 0.000000 11 H 3.306722 3.964253 2.683198 1.091396 1.800062 12 H 4.062661 4.649141 3.964125 1.091585 1.782144 13 S 2.386148 2.386115 2.431115 1.822643 2.386090 11 12 13 11 H 0.000000 12 H 1.800072 0.000000 13 S 2.431240 2.386144 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074441 5.9068863 3.6662629 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9401310367 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683273607 A.U. after 13 cycles NFock= 13 Conv=0.39D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.76D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.22D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.17D-02 6.31D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.06D-04 1.91D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 9.72D-08 6.62D-05. 7 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.20D-11 1.56D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.72D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 205 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 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. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41826 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66852 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17625 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05751 -0.02776 -0.02775 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16087 0.17616 0.17616 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25268 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48794 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59308 0.59310 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66937 0.71070 0.71071 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71841 0.80388 0.80390 1.09279 Alpha virt. eigenvalues -- 1.10794 1.10800 1.21619 1.24091 1.24092 Alpha virt. eigenvalues -- 1.31733 1.31733 1.39902 1.74937 1.81890 Alpha virt. eigenvalues -- 1.81890 1.82558 1.82575 1.84393 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89732 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14997 2.14999 2.15222 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42227 2.42228 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63884 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99010 2.99012 3.18695 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20639 4.23993 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162904 0.381890 0.376171 0.381889 -0.030110 0.002099 2 H 0.381890 0.462082 -0.018449 -0.014792 0.002099 -0.000052 3 H 0.376171 -0.018449 0.492225 -0.018452 -0.004100 0.000005 4 H 0.381889 -0.014792 -0.018452 0.462085 -0.000572 0.000001 5 C -0.030110 0.002099 -0.004100 -0.000572 5.162910 0.381890 6 H 0.002099 -0.000052 0.000005 0.000001 0.381890 0.462078 7 H -0.000573 0.000001 -0.000283 0.001494 0.381889 -0.014792 8 H -0.004100 0.000005 0.004023 -0.000283 0.376173 -0.018450 9 C -0.030105 -0.000572 -0.004098 0.002099 -0.030109 -0.000573 10 H 0.002099 0.000001 0.000005 -0.000052 -0.000573 0.001494 11 H -0.004099 -0.000283 0.004020 0.000005 -0.004098 -0.000282 12 H -0.000572 0.001493 -0.000282 0.000001 0.002099 0.000001 13 S 0.250601 -0.030589 -0.032209 -0.030592 0.250601 -0.030588 7 8 9 10 11 12 1 C -0.000573 -0.004100 -0.030105 0.002099 -0.004099 -0.000572 2 H 0.000001 0.000005 -0.000572 0.000001 -0.000283 0.001493 3 H -0.000283 0.004023 -0.004098 0.000005 0.004020 -0.000282 4 H 0.001494 -0.000283 0.002099 -0.000052 0.000005 0.000001 5 C 0.381889 0.376173 -0.030109 -0.000573 -0.004098 0.002099 6 H -0.014792 -0.018450 -0.000573 0.001494 -0.000282 0.000001 7 H 0.462087 -0.018451 0.002099 0.000001 0.000005 -0.000052 8 H -0.018451 0.492230 -0.004099 -0.000283 0.004021 0.000005 9 C 0.002099 -0.004099 5.162907 0.381888 0.376168 0.381890 10 H 0.000001 -0.000283 0.381888 0.462093 -0.018451 -0.014792 11 H 0.000005 0.004021 0.376168 -0.018451 0.492219 -0.018451 12 H -0.000052 0.000005 0.381890 -0.014792 -0.018451 0.462078 13 S -0.030590 -0.032214 0.250602 -0.030593 -0.032204 -0.030590 13 1 C 0.250601 2 H -0.030589 3 H -0.032209 4 H -0.030592 5 C 0.250601 6 H -0.030588 7 H -0.030590 8 H -0.032214 9 C 0.250602 10 H -0.030593 11 H -0.032204 12 H -0.030590 13 S 14.971359 Mulliken charges: 1 1 C -0.488094 2 H 0.217167 3 H 0.201425 4 H 0.217169 5 C -0.488099 6 H 0.217169 7 H 0.217166 8 H 0.201422 9 C -0.488096 10 H 0.217163 11 H 0.201429 12 H 0.217173 13 S 0.557006 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147667 5 C 0.147658 9 C 0.147669 13 S 0.557006 APT charges: 1 1 C -0.005659 2 H 0.082598 3 H 0.044501 4 H 0.082593 5 C -0.005668 6 H 0.082601 7 H 0.082597 8 H 0.044494 9 C -0.005656 10 H 0.082584 11 H 0.044503 12 H 0.082597 13 S 0.387916 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204032 5 C 0.204023 9 C 0.204029 13 S 0.387916 Electronic spatial extent (au): = 445.9174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4404 Y= -0.8434 Z= 0.4507 Tot= 1.7290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4778 YY= -22.7619 ZZ= -30.7478 XY= -0.2734 XZ= -0.2687 YZ= -0.4777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8514 YY= 2.5673 ZZ= -5.4187 XY= -0.2734 XZ= -0.2687 YZ= -0.4777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0884 YYY= 11.1538 ZZZ= -32.5473 XYY= -9.9942 XXY= 4.0671 XXZ= -6.3580 XZZ= -10.1264 YZZ= 4.4883 YYZ= -5.6648 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.8668 YYYY= -197.5683 ZZZZ= -99.4743 XXXY= 3.2671 XXXZ= -5.2699 YYYX= 5.4280 YYYZ= 5.1795 ZZZX= -6.7036 ZZZY= 8.7616 XXYY= -69.1911 XXZZ= -55.1380 YYZZ= -52.8359 XXYZ= 1.6235 YYXZ= 0.5913 ZZXY= 1.4466 N-N= 1.859401310367D+02 E-N=-1.583504436552D+03 KE= 5.151294762825D+02 Exact polarizability: 52.209 -0.034 52.208 -0.661 -0.652 39.310 Approx polarizability: 72.267 -0.037 72.265 -0.729 -0.719 58.052 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 --- -10.3846 -3.1325 0.0040 0.0043 0.0048 5.1965 Low frequencies --- 162.2665 200.0401 200.7118 Diagonal vibrational polarizability: 0.9117265 0.9120169 0.9919864 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 -- 162.2659 200.0399 200.7107 Red. masses -- 1.0178 1.0384 1.0384 Frc consts -- 0.0158 0.0245 0.0246 IR Inten -- 0.0000 0.0584 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.03 2 1 -0.18 0.03 0.27 -0.23 0.03 0.25 0.19 -0.02 -0.28 3 1 0.29 0.18 -0.02 0.30 0.16 -0.05 -0.22 -0.18 -0.01 4 1 -0.08 -0.19 -0.25 -0.11 -0.24 -0.30 0.08 0.20 0.17 5 6 -0.02 0.01 0.00 0.00 0.00 0.04 0.01 0.00 -0.01 6 1 0.17 0.02 -0.27 0.06 0.01 -0.01 0.29 0.02 -0.38 7 1 0.09 -0.16 0.26 0.03 -0.04 0.12 0.16 -0.27 0.35 8 1 -0.30 0.16 0.01 -0.08 0.00 0.04 -0.38 0.21 0.00 9 6 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.04 10 1 0.12 0.17 0.25 -0.18 -0.26 -0.33 -0.07 -0.09 -0.06 11 1 0.01 -0.35 0.02 -0.03 0.41 -0.03 0.03 0.15 0.02 12 1 -0.14 0.14 -0.27 0.20 -0.22 0.32 0.07 -0.08 0.18 13 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 4 5 6 A A A Frequencies -- 255.8367 255.9520 286.1219 Red. masses -- 2.5384 2.5381 2.8107 Frc consts -- 0.0979 0.0980 0.1356 IR Inten -- 0.0842 0.0850 0.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.06 -0.04 0.03 0.16 0.04 -0.06 0.11 0.10 2 1 0.39 -0.05 0.04 0.15 0.07 0.14 -0.01 0.05 0.25 3 1 0.33 0.09 -0.05 0.04 0.25 0.03 -0.21 0.35 0.07 4 1 0.16 0.28 -0.18 0.03 0.25 0.03 -0.01 0.05 0.24 5 6 -0.05 -0.12 0.07 0.21 -0.11 -0.01 -0.06 -0.11 0.11 6 1 -0.02 -0.08 0.12 0.41 0.06 0.09 -0.01 -0.02 0.25 7 1 -0.03 -0.10 0.11 0.18 -0.36 -0.12 0.00 -0.03 0.25 8 1 -0.08 -0.19 0.07 0.33 -0.17 -0.01 -0.19 -0.35 0.11 9 6 -0.08 0.20 -0.04 -0.11 -0.14 -0.04 0.13 0.01 0.10 10 1 0.12 0.28 -0.18 -0.20 -0.19 -0.01 0.05 0.02 0.24 11 1 -0.13 0.30 -0.04 -0.17 -0.21 -0.03 0.41 0.02 0.06 12 1 -0.26 0.27 0.04 0.04 -0.19 -0.15 0.05 0.01 0.24 13 16 -0.05 -0.08 0.01 -0.08 0.05 0.00 -0.01 -0.01 -0.17 7 8 9 A A A Frequencies -- 623.7787 704.0372 704.1463 Red. masses -- 4.9184 6.1207 6.1169 Frc consts -- 1.1276 1.7875 1.7869 IR Inten -- 2.3465 1.1426 1.1428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.24 -0.11 -0.01 -0.05 0.02 -0.22 0.33 -0.18 2 1 -0.14 0.24 -0.17 0.16 -0.16 0.09 -0.12 0.26 -0.16 3 1 -0.05 0.07 -0.09 0.06 0.02 0.01 -0.14 0.21 -0.17 4 1 -0.18 0.22 -0.16 -0.05 0.17 -0.07 -0.21 0.25 -0.16 5 6 -0.14 -0.26 -0.09 0.14 0.31 0.12 0.14 0.19 0.08 6 1 -0.12 -0.27 -0.14 0.17 0.33 0.15 -0.05 0.04 0.02 7 1 -0.16 -0.25 -0.14 0.12 0.10 0.07 0.15 0.31 0.13 8 1 -0.05 -0.09 -0.08 0.13 0.17 0.12 0.03 0.15 0.09 9 6 0.28 0.00 -0.12 0.35 -0.01 -0.18 -0.17 -0.03 0.09 10 1 0.28 -0.02 -0.18 0.35 -0.01 -0.19 0.04 0.06 -0.01 11 1 0.09 0.00 -0.09 0.22 0.03 -0.16 -0.11 0.05 0.07 12 1 0.27 0.03 -0.18 0.18 0.06 -0.12 -0.30 0.02 0.15 13 16 0.01 0.01 0.16 -0.22 -0.12 0.02 0.12 -0.22 0.01 10 11 12 A A A Frequencies -- 917.8515 958.2763 958.5194 Red. masses -- 1.1572 1.1710 1.1710 Frc consts -- 0.5744 0.6335 0.6339 IR Inten -- 0.0000 1.1131 1.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 -0.01 0.03 0.08 0.03 0.02 0.00 2 1 0.28 -0.24 0.12 -0.06 0.17 -0.29 -0.13 0.12 -0.06 3 1 0.15 0.09 -0.01 0.31 -0.48 0.15 -0.09 -0.04 0.00 4 1 -0.11 0.34 -0.14 -0.15 0.10 -0.28 0.06 -0.17 0.08 5 6 0.06 -0.03 0.00 -0.02 0.03 -0.04 0.02 0.01 -0.07 6 1 -0.26 -0.27 -0.10 0.13 0.22 0.19 -0.02 0.10 0.20 7 1 0.09 0.36 0.10 0.04 -0.08 0.09 0.15 0.21 0.26 8 1 -0.15 0.08 0.00 -0.07 -0.30 -0.05 -0.28 -0.41 -0.08 9 6 0.00 0.07 0.00 -0.02 0.03 -0.04 0.03 0.02 0.07 10 1 -0.34 -0.10 0.15 -0.23 -0.01 0.21 0.06 -0.08 -0.22 11 1 0.01 -0.17 0.01 0.27 -0.08 -0.08 -0.49 -0.06 0.15 12 1 0.35 -0.09 -0.14 0.07 -0.06 0.08 0.22 0.02 -0.29 13 16 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 1071.3526 1071.4526 1076.3354 Red. masses -- 1.3299 1.3298 1.3691 Frc consts -- 0.8993 0.8995 0.9345 IR Inten -- 11.2630 11.2623 11.9227 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.05 0.09 0.06 0.01 -0.01 0.03 0.08 2 1 -0.12 0.08 0.04 -0.32 0.33 -0.17 -0.03 0.13 -0.22 3 1 -0.20 0.12 -0.06 -0.14 -0.20 0.05 0.23 -0.35 0.13 4 1 0.13 -0.22 0.16 0.13 -0.39 0.10 -0.13 0.07 -0.21 5 6 -0.06 0.03 0.04 0.08 -0.05 0.03 -0.01 -0.02 0.08 6 1 0.17 0.15 -0.02 -0.27 -0.34 -0.14 -0.02 -0.15 -0.21 7 1 -0.12 -0.32 -0.14 0.07 0.35 0.03 -0.12 -0.10 -0.21 8 1 0.22 0.10 0.04 -0.11 0.21 0.04 0.20 0.38 0.09 9 6 0.00 0.12 0.00 -0.01 0.01 -0.05 0.04 0.01 0.08 10 1 -0.45 -0.12 0.16 -0.11 0.02 0.12 0.12 -0.06 -0.22 11 1 -0.01 -0.24 0.02 0.23 -0.02 -0.08 -0.41 -0.01 0.14 12 1 0.47 -0.09 -0.17 -0.02 -0.03 0.09 0.12 0.05 -0.23 13 16 0.01 -0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1371.1159 1371.1781 1408.0913 Red. masses -- 1.1458 1.1457 1.1500 Frc consts -- 1.2691 1.2691 1.3434 IR Inten -- 0.5068 0.5064 1.7522 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.04 0.00 -0.01 0.00 0.03 -0.05 0.03 2 1 -0.34 0.23 -0.23 -0.04 0.03 -0.04 -0.25 0.16 -0.17 3 1 -0.24 0.37 -0.03 -0.01 0.06 -0.01 -0.17 0.26 -0.02 4 1 -0.08 0.39 -0.26 -0.01 0.05 -0.02 -0.06 0.28 -0.18 5 6 -0.01 -0.03 -0.01 -0.04 -0.07 -0.03 0.03 0.05 0.02 6 1 0.13 0.11 0.09 0.30 0.26 0.19 -0.23 -0.20 -0.15 7 1 0.02 0.17 0.07 0.05 0.39 0.20 -0.04 -0.30 -0.16 8 1 0.06 0.16 0.00 0.20 0.36 -0.01 -0.15 -0.28 0.01 9 6 0.05 0.00 -0.02 -0.06 0.00 0.03 -0.06 0.00 0.03 10 1 -0.22 -0.09 0.17 0.29 0.13 -0.21 0.26 0.11 -0.19 11 1 -0.27 0.01 0.03 0.35 0.02 -0.04 0.31 0.01 -0.03 12 1 -0.23 0.09 0.14 0.30 -0.12 -0.21 0.27 -0.11 -0.18 13 16 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.7703 1464.3536 1464.3973 Red. masses -- 1.0515 1.0479 1.0479 Frc consts -- 1.3058 1.3239 1.3240 IR Inten -- 0.0003 9.8559 9.9128 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.00 0.02 0.04 0.01 0.00 -0.01 2 1 0.01 -0.06 0.27 0.37 -0.09 -0.31 -0.12 0.01 0.15 3 1 -0.36 -0.22 0.03 -0.18 0.24 0.00 0.00 -0.12 0.01 4 1 -0.08 0.02 -0.26 -0.13 -0.39 -0.30 0.03 0.13 0.05 5 6 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 0.05 6 1 -0.01 -0.09 -0.26 -0.08 0.00 0.12 0.37 0.08 -0.34 7 1 0.08 0.05 0.26 0.02 -0.09 0.03 -0.16 0.36 -0.34 8 1 0.37 -0.20 -0.01 -0.03 0.09 0.00 -0.16 -0.26 0.02 9 6 0.00 -0.04 0.00 -0.01 -0.01 -0.03 -0.01 0.00 -0.03 10 1 -0.05 0.05 0.27 0.20 0.25 0.25 0.20 0.22 0.17 11 1 -0.02 0.42 -0.02 -0.24 0.04 0.01 -0.21 -0.06 0.01 12 1 0.05 0.03 -0.27 0.23 -0.21 0.21 0.19 -0.19 0.26 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1472.7983 1472.8635 1484.8909 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3354 1.3355 1.3552 IR Inten -- 25.1171 25.1223 42.0939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.02 0.01 -0.01 0.00 -0.01 -0.03 2 1 -0.04 0.08 -0.29 -0.01 -0.06 0.26 -0.28 0.06 0.24 3 1 0.42 0.23 -0.04 -0.26 -0.20 0.02 0.12 -0.20 0.00 4 1 0.11 -0.01 0.34 -0.05 0.05 -0.17 0.09 0.30 0.21 5 6 0.00 0.00 0.01 0.04 -0.02 0.00 0.00 0.01 -0.03 6 1 0.04 0.01 -0.02 0.02 0.14 0.37 -0.27 -0.06 0.25 7 1 -0.03 0.02 -0.08 -0.12 -0.09 -0.37 0.11 -0.27 0.24 8 1 -0.06 -0.02 0.01 -0.51 0.27 0.01 0.11 0.21 -0.02 9 6 0.00 -0.04 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.03 10 1 -0.07 0.08 0.36 -0.05 0.00 0.12 0.20 0.23 0.20 11 1 -0.04 0.52 -0.03 0.03 0.25 -0.01 -0.23 -0.01 0.01 12 1 0.09 0.02 -0.33 0.02 0.04 -0.21 0.22 -0.20 0.23 13 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3073.6446 3074.7681 3074.8286 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7254 5.7292 5.7294 IR Inten -- 0.4068 3.0908 3.0954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 2 1 -0.15 -0.27 -0.08 0.14 0.25 0.08 -0.16 -0.30 -0.09 3 1 0.00 0.05 0.35 0.00 -0.05 -0.32 0.00 0.06 0.38 4 1 0.29 0.01 -0.12 -0.27 -0.01 0.11 0.33 0.01 -0.14 5 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.03 0.01 6 1 -0.16 0.24 -0.11 0.10 -0.14 0.06 0.22 -0.33 0.15 7 1 0.29 0.00 -0.12 -0.16 0.00 0.06 -0.40 0.00 0.16 8 1 0.00 -0.01 0.34 0.00 0.01 -0.19 0.00 0.02 -0.46 9 6 0.02 0.00 -0.01 0.03 0.00 -0.02 0.00 0.00 0.00 10 1 -0.17 0.26 -0.12 -0.23 0.35 -0.15 -0.04 0.06 -0.02 11 1 0.06 0.02 0.37 0.08 0.03 0.47 0.01 0.00 0.07 12 1 -0.15 -0.29 -0.09 -0.20 -0.38 -0.12 -0.03 -0.05 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3183.3977 3184.4580 3184.4848 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6046 6.6219 6.6220 IR Inten -- 0.0008 8.3847 8.3576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.06 -0.04 0.01 -0.03 -0.02 0.00 2 1 0.18 0.35 0.11 0.23 0.44 0.14 0.11 0.21 0.06 3 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 4 1 0.38 0.00 -0.15 0.48 0.00 -0.20 0.23 0.00 -0.09 5 6 0.05 -0.03 0.00 0.00 0.00 0.00 -0.07 0.04 0.00 6 1 -0.20 0.32 -0.14 0.02 -0.03 0.01 0.29 -0.45 0.20 7 1 -0.37 -0.01 0.15 0.04 0.00 -0.02 0.53 0.01 -0.22 8 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 10 1 0.22 -0.32 0.14 -0.25 0.37 -0.16 0.17 -0.25 0.11 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 12 1 -0.19 -0.35 -0.11 0.22 0.40 0.13 -0.15 -0.27 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3186.6504 3187.5770 3187.6728 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6442 6.6473 6.6477 IR Inten -- 3.0587 1.9159 1.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.05 0.01 -0.02 -0.05 -0.01 0.02 0.05 2 1 0.11 0.20 0.06 0.11 0.20 0.05 -0.13 -0.23 -0.06 3 1 0.00 0.06 0.43 0.00 0.06 0.43 0.00 -0.07 -0.49 4 1 -0.22 -0.01 0.08 -0.23 -0.01 0.08 0.25 0.01 -0.09 5 6 0.01 0.02 -0.05 0.01 0.01 -0.03 0.01 0.02 -0.07 6 1 0.12 -0.18 0.07 0.08 -0.11 0.04 0.18 -0.26 0.10 7 1 -0.22 0.00 0.08 -0.14 0.00 0.05 -0.31 0.00 0.11 8 1 0.00 -0.01 0.41 0.00 -0.01 0.27 0.00 -0.02 0.61 9 6 -0.03 0.00 -0.05 0.03 0.00 0.06 0.00 0.00 0.01 10 1 0.15 -0.23 0.09 -0.17 0.26 -0.10 -0.02 0.03 -0.01 11 1 0.07 0.03 0.50 -0.09 -0.03 -0.59 -0.01 -0.01 -0.08 12 1 0.12 0.24 0.06 -0.14 -0.28 -0.07 -0.02 -0.04 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.50288 305.53173 492.25636 X 0.97707 0.20676 0.05095 Y -0.20927 0.97656 0.05030 Z -0.03936 -0.05981 0.99743 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28351 0.28349 0.17595 Rotational constants (GHZ): 5.90744 5.90689 3.66626 Zero-point vibrational energy 303526.2 (Joules/Mol) 72.54450 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.46 287.81 288.78 368.09 368.26 (Kelvin) 411.67 897.48 1012.95 1013.11 1320.58 1378.74 1379.09 1541.44 1541.58 1548.60 1972.73 1972.82 2025.93 2088.77 2106.88 2106.94 2119.03 2119.12 2136.42 4422.28 4423.90 4423.99 4580.19 4581.72 4581.76 4584.87 4586.21 4586.34 Zero-point correction= 0.115607 (Hartree/Particle) Thermal correction to Energy= 0.122224 Thermal correction to Enthalpy= 0.123168 Thermal correction to Gibbs Free Energy= 0.086277 Sum of electronic and zero-point Energies= -517.567667 Sum of electronic and thermal Energies= -517.561050 Sum of electronic and thermal Enthalpies= -517.560106 Sum of electronic and thermal Free Energies= -517.596997 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.696 22.436 77.644 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.919 16.474 13.370 Vibration 1 0.622 1.889 2.523 Vibration 2 0.638 1.840 2.133 Vibration 3 0.638 1.839 2.127 Vibration 4 0.666 1.753 1.690 Vibration 5 0.666 1.753 1.689 Vibration 6 0.684 1.699 1.497 Q Log10(Q) Ln(Q) Total Bot 0.206842D-39 -39.684361 -91.376617 Total V=0 0.309789D+14 13.491066 31.064327 Vib (Bot) 0.101417D-51 -51.993889 -119.720355 Vib (Bot) 1 0.124502D+01 0.095175 0.219150 Vib (Bot) 2 0.996763D+00 -0.001408 -0.003243 Vib (Bot) 3 0.993176D+00 -0.002974 -0.006847 Vib (Bot) 4 0.760746D+00 -0.118760 -0.273456 Vib (Bot) 5 0.760361D+00 -0.118980 -0.273962 Vib (Bot) 6 0.669769D+00 -0.174075 -0.400822 Vib (V=0) 0.151893D+02 1.181537 2.720590 Vib (V=0) 1 0.184167D+01 0.265211 0.610671 Vib (V=0) 2 0.161514D+01 0.208210 0.479421 Vib (V=0) 3 0.161193D+01 0.207348 0.477435 Vib (V=0) 4 0.141035D+01 0.149326 0.343837 Vib (V=0) 5 0.141003D+01 0.149227 0.343609 Vib (V=0) 6 0.133582D+01 0.125747 0.289543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767322D+05 4.884978 11.248077 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002435 -0.000002430 0.000000280 2 1 -0.000001160 -0.000000028 0.000000347 3 1 0.000000201 -0.000000664 0.000000833 4 1 -0.000000114 0.000000974 0.000000183 5 6 0.000000890 -0.000002192 -0.000001911 6 1 -0.000000692 0.000000322 0.000000798 7 1 0.000000473 0.000000434 0.000000857 8 1 -0.000000281 0.000000722 0.000000707 9 6 0.000000968 -0.000000487 -0.000002959 10 1 0.000000545 0.000001039 0.000000357 11 1 -0.000000476 0.000000367 0.000000949 12 1 -0.000000614 -0.000000216 0.000001017 13 16 -0.000002174 0.000002158 -0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002959 RMS 0.000001176 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 --- 0.00103 0.00166 0.00167 0.00644 0.00645 Eigenvalues --- 0.01002 0.04579 0.04908 0.04970 0.04973 Eigenvalues --- 0.06155 0.06156 0.10055 0.10104 0.10195 Eigenvalues --- 0.10196 0.10486 0.10487 0.14577 0.14577 Eigenvalues --- 0.17285 0.26025 0.29064 0.29073 0.53295 Eigenvalues --- 0.55079 0.55090 0.74667 0.76429 0.76434 Eigenvalues --- 0.86375 0.88769 0.88770 Angle between quadratic step and forces= 73.30 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000005 -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 -1.08984 0.00000 0.00000 0.00003 0.00003 -1.08982 Y1 2.29418 0.00000 0.00000 -0.00002 -0.00003 2.29415 Z1 0.00735 0.00000 0.00000 0.00000 -0.00001 0.00734 X2 -0.15946 0.00000 0.00000 0.00001 0.00001 -0.15945 Y2 4.05933 0.00000 0.00000 -0.00002 -0.00002 4.05931 Z2 0.53056 0.00000 0.00000 0.00001 0.00001 0.53056 X3 -1.09944 0.00000 0.00000 0.00004 0.00005 -1.09940 Y3 2.03833 0.00000 0.00000 -0.00002 -0.00003 2.03830 Z3 -2.03911 0.00000 0.00000 0.00000 0.00000 -2.03912 X4 -3.00777 0.00000 0.00000 0.00002 0.00002 -3.00775 Y4 2.27796 0.00000 0.00000 0.00000 0.00000 2.27796 Z4 0.76657 0.00000 0.00000 -0.00002 -0.00003 0.76655 X5 -0.89019 0.00000 0.00000 -0.00002 -0.00002 -0.89021 Y5 -3.07728 0.00000 0.00000 -0.00001 -0.00002 -3.07730 Z5 0.26807 0.00000 0.00000 0.00000 0.00000 0.26806 X6 0.16613 0.00000 0.00000 -0.00004 -0.00004 0.16609 Y6 -4.70986 0.00000 0.00000 -0.00002 -0.00003 -4.70988 Z6 0.95657 0.00000 0.00000 0.00001 0.00001 0.95658 X7 -2.80696 0.00000 0.00000 -0.00001 -0.00001 -2.80697 Y7 -3.12957 0.00000 0.00000 0.00002 0.00002 -3.12955 Z7 1.02859 0.00000 0.00000 0.00004 0.00003 1.02863 X8 -0.91085 0.00000 0.00000 -0.00005 -0.00005 -0.91090 Y8 -3.02213 0.00000 0.00000 0.00000 -0.00001 -3.02214 Z8 -1.79350 0.00000 0.00000 0.00000 0.00000 -1.79350 X9 3.66147 0.00000 0.00000 0.00001 0.00001 3.66148 Y9 -0.23073 0.00000 0.00000 0.00002 0.00002 -0.23071 Z9 -0.10806 0.00000 0.00000 -0.00001 -0.00001 -0.10807 X10 4.74828 0.00000 0.00000 0.00004 0.00004 4.74833 Y10 -1.84436 0.00000 0.00000 0.00005 0.00004 -1.84432 Z10 0.57762 0.00000 0.00000 -0.00001 -0.00002 0.57760 X11 3.37752 0.00000 0.00000 0.00000 0.00001 3.37753 Y11 -0.33991 0.00000 0.00000 0.00005 0.00004 -0.33987 Z11 -2.14794 0.00000 0.00000 -0.00001 -0.00001 -2.14795 X12 4.62393 0.00000 0.00000 -0.00004 -0.00004 4.62390 Y12 1.51718 0.00000 0.00000 0.00003 0.00003 1.51720 Z12 0.41504 0.00000 0.00000 0.00003 0.00003 0.41507 X13 0.63628 0.00000 0.00000 0.00000 0.00000 0.63629 Y13 -0.26315 0.00000 0.00000 -0.00002 -0.00002 -0.26317 Z13 1.53825 0.00000 0.00000 -0.00001 -0.00001 1.53824 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.628377D-10 Optimization completed. -- Stationary point found. 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 17:05:40 2014.