Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79958/Gau-14957.inp" -scrdir="/home/scan-user-1/run/79958/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14958. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412488.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,31=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; -------------------- [S(CH3)3]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.30842 1.29766 -1.42388 H -0.03996 0.78845 -2.32436 H -0.03982 2.33215 -1.4339 H 1.39568 1.24977 -1.34118 C 0.31091 1.29587 1.42402 H -0.03602 2.3308 1.43497 H -0.03718 0.78661 2.32459 H 1.39801 1.24669 1.34015 C 0.30545 -1.16953 -0.00151 H -0.04263 -1.6951 0.88965 H -0.04465 -1.69412 -0.89247 H 1.39282 -1.07594 -0.00269 S -0.47842 0.47593 0.00025 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 0.308423 1.297655 -1.423880 2 1 0 -0.039956 0.788450 -2.324362 3 1 0 -0.039824 2.332149 -1.433898 4 1 0 1.395681 1.249774 -1.341178 5 6 0 0.310908 1.295872 1.424024 6 1 0 -0.036024 2.330800 1.434973 7 1 0 -0.037176 0.786609 2.324586 8 1 0 1.398013 1.246691 1.340152 9 6 0 0.305451 -1.169534 -0.001514 10 1 0 -0.042630 -1.695098 0.889654 11 1 0 -0.044648 -1.694118 -0.892468 12 1 0 1.392816 -1.075938 -0.002693 13 16 0 -0.478423 0.475926 0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091570 0.000000 3 H 1.091583 1.782115 0.000000 4 H 1.091450 1.800146 1.800224 0.000000 5 C 2.847906 3.798813 3.060164 2.970724 0.000000 6 H 3.059260 4.063429 2.868874 3.305361 1.091585 7 H 3.798895 4.648949 4.063853 3.963007 1.091569 8 H 2.971477 3.963130 3.307710 2.681333 1.091444 9 C 2.847833 3.057553 3.799042 2.972600 2.847879 10 H 3.798980 4.061763 4.649475 3.964546 3.058830 11 H 3.059046 2.865918 4.062511 3.307928 3.799026 12 H 2.971468 3.304380 3.964324 2.683372 2.971789 13 S 1.822773 2.386154 2.386358 2.431158 1.822771 6 7 8 9 10 6 H 0.000000 7 H 1.782116 0.000000 8 H 1.800207 1.800154 0.000000 9 C 3.799005 3.058534 2.971852 0.000000 10 H 4.062668 2.866693 3.306437 1.091585 0.000000 11 H 4.649411 4.062450 3.964117 1.091584 1.782123 12 H 3.964131 3.306083 2.682884 1.091386 1.800041 13 S 2.386360 2.386163 2.431139 1.822635 2.386274 11 12 13 11 H 0.000000 12 H 1.800041 0.000000 13 S 2.386251 2.431013 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): 5.9068601 5.9066100 3.6662183 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 185.9347360331 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18960397. 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) = -517.683279100 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -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=18907100. 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 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.42D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.02D-07 6.90D-05. 7 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.34D-11 1.61D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.90D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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 -- -89.16707 -10.41828 -10.41828 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66853 -0.66214 -0.66213 Alpha occ. eigenvalues -- -0.62221 -0.62219 -0.60268 -0.58063 -0.58060 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17629 -0.17624 -0.13432 -0.09932 -0.05811 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02780 -0.02772 -0.00502 Alpha virt. eigenvalues -- -0.00485 0.01358 0.16087 0.17616 0.17616 Alpha virt. eigenvalues -- 0.23366 0.23369 0.25275 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39645 0.45545 0.48789 0.48801 0.56393 Alpha virt. eigenvalues -- 0.58597 0.59299 0.59317 0.65038 0.65040 Alpha virt. eigenvalues -- 0.65519 0.66937 0.71066 0.71071 0.71727 Alpha virt. eigenvalues -- 0.71735 0.71839 0.80384 0.80388 1.09268 Alpha virt. eigenvalues -- 1.10794 1.10803 1.21620 1.24091 1.24094 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39908 1.74933 1.81886 Alpha virt. eigenvalues -- 1.81887 1.82556 1.82573 1.84393 1.84396 Alpha virt. eigenvalues -- 1.87299 1.87309 1.89732 1.91309 1.91312 Alpha virt. eigenvalues -- 2.15000 2.15001 2.15224 2.15335 2.16387 Alpha virt. eigenvalues -- 2.16388 2.38459 2.42213 2.42228 2.59519 Alpha virt. eigenvalues -- 2.59527 2.62133 2.63295 2.63883 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99008 2.99010 3.18689 3.20240 Alpha virt. eigenvalues -- 3.20243 3.21844 3.22609 3.22616 3.70236 Alpha virt. eigenvalues -- 4.20637 4.23992 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162879 0.381876 0.381900 0.376159 -0.030104 -0.000566 2 H 0.381876 0.462134 -0.014799 -0.018443 0.002099 0.000001 3 H 0.381900 -0.014799 0.462025 -0.018447 -0.000564 0.001487 4 H 0.376159 -0.018443 -0.018447 0.492252 -0.004110 -0.000283 5 C -0.030104 0.002099 -0.000564 -0.004110 5.162877 0.381896 6 H -0.000566 0.000001 0.001487 -0.000283 0.381896 0.462046 7 H 0.002099 -0.000053 0.000000 0.000005 0.381881 -0.014799 8 H -0.004107 0.000005 -0.000282 0.004035 0.376159 -0.018444 9 C -0.030100 -0.000579 0.002098 -0.004091 -0.030097 0.002098 10 H 0.002098 0.000001 -0.000052 0.000005 -0.000575 0.000001 11 H -0.000576 0.001498 0.000001 -0.000282 0.002098 -0.000052 12 H -0.004099 -0.000283 0.000005 0.004019 -0.004099 0.000005 13 S 0.250605 -0.030586 -0.030584 -0.032224 0.250603 -0.030580 7 8 9 10 11 12 1 C 0.002099 -0.004107 -0.030100 0.002098 -0.000576 -0.004099 2 H -0.000053 0.000005 -0.000579 0.000001 0.001498 -0.000283 3 H 0.000000 -0.000282 0.002098 -0.000052 0.000001 0.000005 4 H 0.000005 0.004035 -0.004091 0.000005 -0.000282 0.004019 5 C 0.381881 0.376159 -0.030097 -0.000575 0.002098 -0.004099 6 H -0.014799 -0.018444 0.002098 0.000001 -0.000052 0.000005 7 H 0.462108 -0.018446 -0.000575 0.001495 0.000001 -0.000283 8 H -0.018446 0.492251 -0.004097 -0.000283 0.000005 0.004023 9 C -0.000575 -0.004097 5.162919 0.381888 0.381888 0.376169 10 H 0.001495 -0.000283 0.381888 0.462067 -0.014793 -0.018452 11 H 0.000001 0.000005 0.381888 -0.014793 0.462063 -0.018453 12 H -0.000283 0.004023 0.376169 -0.018452 -0.018453 0.492275 13 S -0.030589 -0.032223 0.250607 -0.030577 -0.030578 -0.032235 13 1 C 0.250605 2 H -0.030586 3 H -0.030584 4 H -0.032224 5 C 0.250603 6 H -0.030580 7 H -0.030589 8 H -0.032223 9 C 0.250607 10 H -0.030577 11 H -0.030578 12 H -0.032235 13 S 14.971372 Mulliken charges: 1 1 C -0.488064 2 H 0.217129 3 H 0.217213 4 H 0.201405 5 C -0.488064 6 H 0.217193 7 H 0.217155 8 H 0.201403 9 C -0.488128 10 H 0.217178 11 H 0.217182 12 H 0.201406 13 S 0.556990 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147684 5 C 0.147688 9 C 0.147638 13 S 0.556990 APT charges: 1 1 C -0.005496 2 H 0.082528 3 H 0.082617 4 H 0.044455 5 C -0.005492 6 H 0.082613 7 H 0.082544 8 H 0.044450 9 C -0.005639 10 H 0.082592 11 H 0.082585 12 H 0.044452 13 S 0.387791 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204105 5 C 0.204114 9 C 0.203990 13 S 0.387791 Electronic spatial extent (au): = 448.0438 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1707 Y= 2.2802 Z= -0.0019 Tot= 2.5631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5459 YY= -21.8066 ZZ= -22.8898 XY= 0.5688 XZ= 0.0064 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4652 YY= 3.2742 ZZ= 2.1910 XY= 0.5688 XZ= 0.0064 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5352 YYY= -35.1171 ZZZ= 0.0242 XYY= -1.4963 XXY= -14.5169 XXZ= 0.0023 XZZ= -1.7574 YZZ= -7.8654 YYZ= -0.0022 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.7942 YYYY= -230.6691 ZZZZ= -194.2319 XXXY= 0.6065 XXXZ= -0.0651 YYYX= -5.1873 YYYZ= -0.0034 ZZZX= -0.0385 ZZZY= 0.0049 XXYY= -57.5316 XXZZ= -50.6307 YYZZ= -67.0393 XXYZ= 0.0033 YYXZ= -0.0076 ZZXY= 1.8465 N-N= 1.859347360331D+02 E-N=-1.583493547269D+03 KE= 5.151290967796D+02 Exact polarizability: 39.246 0.023 52.244 0.011 0.000 52.245 Approx polarizability: 57.984 0.027 72.307 0.012 0.000 72.307 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 --- -12.9857 -8.1326 -0.0022 0.0025 0.0030 22.9251 Low frequencies --- 158.4653 194.1206 198.5766 Diagonal vibrational polarizability: 0.9919387 0.9133914 0.9130220 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 -- 158.3673 194.1180 198.5572 Red. masses -- 1.0179 1.0393 1.0397 Frc consts -- 0.0150 0.0231 0.0242 IR Inten -- 0.0001 0.0570 0.0561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 -0.01 0.00 0.03 0.00 0.01 2 1 0.27 -0.20 0.02 0.34 -0.28 0.03 -0.12 0.16 -0.02 3 1 -0.27 -0.08 -0.18 -0.28 -0.11 -0.26 0.21 0.07 0.13 4 1 0.00 0.30 0.18 0.02 0.32 0.22 0.03 -0.19 -0.07 5 6 0.00 -0.01 0.01 0.02 -0.01 0.00 -0.03 -0.01 0.01 6 1 0.27 0.08 -0.18 -0.28 -0.11 0.25 -0.22 -0.07 0.14 7 1 -0.27 0.20 0.03 0.34 -0.27 -0.03 0.13 -0.16 -0.02 8 1 0.00 -0.30 0.18 0.02 0.31 -0.21 -0.03 0.20 -0.08 9 6 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 10 1 0.25 0.11 0.14 -0.05 0.01 0.00 0.37 0.19 0.27 11 1 -0.25 -0.11 0.14 -0.05 0.01 0.00 -0.37 -0.19 0.27 12 1 0.00 0.00 -0.33 -0.03 -0.03 0.01 0.00 0.00 -0.45 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 255.0726 255.6485 287.6820 Red. masses -- 2.5357 2.5260 2.8048 Frc consts -- 0.0972 0.0973 0.1368 IR Inten -- 0.0833 0.0896 0.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.16 0.06 -0.15 0.05 -0.10 0.08 -0.10 2 1 0.18 0.33 0.01 0.04 -0.21 0.09 -0.21 0.04 -0.03 3 1 -0.04 0.13 0.36 0.17 -0.12 -0.08 -0.27 0.02 -0.02 4 1 0.03 0.23 0.28 0.05 -0.25 0.08 -0.08 0.24 -0.32 5 6 0.04 0.13 -0.17 -0.05 0.17 0.03 -0.10 0.08 0.10 6 1 -0.02 0.11 -0.35 -0.17 0.13 -0.12 -0.27 0.02 0.02 7 1 0.18 0.30 -0.02 -0.01 0.25 0.09 -0.21 0.04 0.03 8 1 0.04 0.19 -0.29 -0.04 0.28 0.04 -0.08 0.24 0.32 9 6 -0.05 -0.12 0.02 0.00 -0.01 -0.24 -0.11 -0.14 0.00 10 1 -0.10 -0.08 0.02 0.12 -0.23 -0.32 -0.26 -0.05 0.00 11 1 -0.08 -0.11 0.02 -0.13 0.22 -0.32 -0.26 -0.05 0.00 12 1 -0.05 -0.18 0.02 0.00 -0.01 -0.38 -0.09 -0.42 0.00 13 16 -0.01 -0.09 -0.01 0.00 -0.01 0.09 0.17 -0.01 0.00 7 8 9 A A A Frequencies -- 623.6732 704.2231 704.4920 Red. masses -- 4.9166 6.0820 6.0921 Frc consts -- 1.1268 1.7771 1.7814 IR Inten -- 2.3508 1.1626 1.1493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.14 0.25 0.09 0.07 -0.19 -0.16 -0.19 0.29 2 1 -0.16 -0.12 0.26 0.15 0.18 -0.27 -0.09 -0.04 0.18 3 1 -0.16 -0.16 0.23 0.01 0.04 0.05 -0.18 -0.19 0.31 4 1 -0.09 -0.05 0.08 0.08 0.11 -0.08 -0.15 -0.09 0.21 5 6 -0.11 -0.14 -0.25 0.09 0.07 0.19 0.15 0.19 0.29 6 1 -0.16 -0.16 -0.23 0.01 0.04 -0.05 0.18 0.19 0.31 7 1 -0.16 -0.12 -0.26 0.15 0.18 0.27 0.09 0.03 0.17 8 1 -0.09 -0.05 -0.08 0.09 0.11 0.09 0.14 0.08 0.21 9 6 -0.11 0.29 0.00 -0.18 0.40 0.00 0.00 0.00 -0.04 10 1 -0.16 0.28 -0.02 -0.15 0.31 -0.04 -0.08 0.20 0.05 11 1 -0.16 0.28 0.02 -0.15 0.31 0.04 0.08 -0.20 0.05 12 1 -0.09 0.09 0.00 -0.17 0.26 0.00 0.00 0.00 0.06 13 16 0.16 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 -0.25 10 11 12 A A A Frequencies -- 917.2328 956.7872 957.2532 Red. masses -- 1.1571 1.1708 1.1709 Frc consts -- 0.5736 0.6315 0.6322 IR Inten -- 0.0000 1.0679 1.0707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.03 -0.04 0.03 0.00 -0.07 0.00 -0.03 2 1 0.12 0.26 -0.26 0.08 -0.09 0.02 0.28 0.09 -0.22 3 1 -0.12 -0.09 0.35 0.20 0.11 -0.21 0.21 0.10 -0.03 4 1 0.00 0.15 0.09 -0.07 -0.21 0.20 -0.12 -0.21 0.45 5 6 0.00 0.06 -0.03 -0.04 0.03 0.00 0.07 0.00 -0.03 6 1 0.12 0.09 0.35 0.20 0.11 0.21 -0.21 -0.09 -0.02 7 1 -0.13 -0.26 -0.26 0.08 -0.09 -0.02 -0.28 -0.09 -0.22 8 1 0.00 -0.15 0.09 -0.07 -0.21 -0.21 0.12 0.21 0.45 9 6 0.00 0.00 0.07 0.08 0.03 0.00 0.00 0.00 -0.03 10 1 0.12 -0.35 -0.10 -0.28 0.18 -0.06 -0.07 0.18 0.04 11 1 -0.12 0.35 -0.10 -0.28 0.18 0.06 0.07 -0.17 0.04 12 1 0.00 0.00 -0.17 0.14 -0.57 0.00 0.00 0.00 0.10 13 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 13 14 15 A A A Frequencies -- 1070.7887 1071.0758 1076.3460 Red. masses -- 1.3310 1.3311 1.3684 Frc consts -- 0.8991 0.8997 0.9341 IR Inten -- 11.2650 11.2854 11.8700 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.06 -0.04 0.05 0.02 0.08 -0.02 0.02 2 1 -0.18 -0.29 0.35 0.02 -0.14 0.11 -0.20 0.00 0.12 3 1 0.06 0.09 -0.37 0.16 0.12 -0.26 -0.22 -0.12 0.11 4 1 0.04 -0.12 -0.23 -0.06 -0.20 0.12 0.12 0.22 -0.35 5 6 0.03 0.08 -0.06 0.04 -0.06 0.02 0.08 -0.02 -0.02 6 1 0.05 0.08 0.36 -0.16 -0.12 -0.28 -0.22 -0.12 -0.11 7 1 -0.19 -0.28 -0.35 -0.01 0.16 0.12 -0.20 0.00 -0.12 8 1 0.04 -0.11 0.23 0.06 0.21 0.11 0.12 0.22 0.35 9 6 -0.04 -0.01 0.00 0.00 0.00 0.12 0.08 0.03 0.00 10 1 0.09 -0.07 0.02 0.14 -0.47 -0.11 -0.22 0.13 -0.06 11 1 0.08 -0.05 -0.02 -0.14 0.47 -0.10 -0.22 0.13 0.06 12 1 -0.06 0.20 -0.01 0.00 -0.01 -0.24 0.12 -0.43 0.00 13 16 0.00 -0.04 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 16 17 18 A A A Frequencies -- 1369.8559 1370.8308 1407.9991 Red. masses -- 1.1466 1.1463 1.1499 Frc consts -- 1.2677 1.2692 1.3431 IR Inten -- 0.4971 0.4985 1.6593 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.03 0.03 -0.06 -0.03 -0.03 0.05 2 1 -0.11 -0.16 0.13 -0.22 -0.28 0.22 0.17 0.23 -0.18 3 1 -0.13 -0.03 0.20 -0.20 -0.05 0.35 0.17 0.04 -0.29 4 1 -0.01 -0.13 0.18 -0.02 -0.18 0.34 0.01 0.15 -0.27 5 6 0.02 0.02 0.03 -0.03 -0.03 -0.06 -0.03 -0.03 -0.05 6 1 -0.13 -0.03 -0.20 0.20 0.05 0.36 0.17 0.04 0.29 7 1 -0.11 -0.16 -0.13 0.22 0.28 0.22 0.17 0.23 0.18 8 1 -0.01 -0.13 -0.18 0.02 0.18 0.34 0.01 0.15 0.27 9 6 -0.04 0.08 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 10 1 0.24 -0.38 -0.16 0.01 0.00 0.00 0.17 -0.27 -0.11 11 1 0.24 -0.38 0.15 -0.01 0.00 0.00 0.17 -0.27 0.11 12 1 0.02 -0.45 0.00 0.00 0.00 0.02 0.01 -0.31 0.00 13 16 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.3536 1463.6504 1463.7221 Red. masses -- 1.0516 1.0483 1.0481 Frc consts -- 1.3051 1.3232 1.3231 IR Inten -- 0.0149 10.1471 9.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 0.00 0.01 -0.04 0.01 -0.01 2 1 0.27 -0.01 -0.07 -0.14 0.22 -0.06 0.30 -0.34 0.06 3 1 -0.26 -0.06 0.04 -0.21 -0.08 -0.20 0.26 0.11 0.34 4 1 0.00 -0.36 -0.21 0.00 -0.13 0.12 0.00 0.11 -0.24 5 6 0.00 -0.03 0.02 0.02 0.00 -0.01 0.04 -0.01 -0.01 6 1 0.26 0.06 0.04 -0.19 -0.07 0.18 -0.27 -0.11 0.35 7 1 -0.27 0.01 -0.07 -0.12 0.20 0.05 -0.30 0.36 0.07 8 1 0.00 0.36 -0.21 0.00 -0.12 -0.10 0.00 -0.12 -0.25 9 6 0.00 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 0.01 10 1 0.27 -0.06 0.04 0.33 0.27 0.31 -0.04 0.02 0.00 11 1 -0.27 0.06 0.04 0.33 0.27 -0.31 0.06 -0.01 -0.02 12 1 0.00 0.00 0.42 0.00 -0.31 0.00 0.00 -0.01 -0.08 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 -- 1472.4805 1472.5656 1484.3059 Red. masses -- 1.0449 1.0449 1.0434 Frc consts -- 1.3348 1.3350 1.3544 IR Inten -- 24.8666 25.1150 42.1943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 2 1 -0.38 0.02 0.11 -0.07 -0.04 0.04 0.21 -0.28 0.07 3 1 0.33 0.08 -0.09 0.17 0.05 0.01 0.24 0.09 0.27 4 1 0.00 0.47 0.29 0.00 0.18 0.06 0.00 0.14 -0.19 5 6 0.01 -0.03 0.02 0.01 0.03 -0.01 -0.03 0.00 0.01 6 1 0.24 0.06 0.08 -0.29 -0.08 -0.02 0.24 0.09 -0.27 7 1 -0.33 0.03 -0.09 0.22 0.03 0.08 0.21 -0.28 -0.07 8 1 0.00 0.36 -0.25 0.00 -0.35 0.17 0.00 0.14 0.19 9 6 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 0.00 10 1 0.11 -0.02 0.03 0.36 -0.10 0.05 0.23 0.20 0.22 11 1 -0.04 0.02 -0.01 -0.38 0.10 0.06 0.23 0.20 -0.22 12 1 0.00 -0.03 0.11 0.00 0.01 0.57 0.00 -0.24 0.00 13 16 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 3074.1245 3075.3182 3075.5489 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7272 5.7312 5.7320 IR Inten -- 0.5228 2.9712 3.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 2 1 0.09 0.13 0.22 -0.10 -0.15 -0.26 0.12 0.18 0.30 3 1 0.09 -0.25 0.00 -0.10 0.29 0.00 0.13 -0.36 0.00 4 1 -0.30 0.02 -0.03 0.34 -0.02 0.03 -0.40 0.02 -0.04 5 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 6 1 0.09 -0.25 0.00 -0.09 0.25 0.00 -0.14 0.40 0.00 7 1 0.09 0.12 -0.21 -0.09 -0.13 0.22 -0.13 -0.20 0.34 8 1 -0.29 0.02 0.03 0.29 -0.02 -0.03 0.44 -0.03 -0.04 9 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 10 1 0.13 0.19 -0.34 0.12 0.18 -0.31 0.01 0.01 -0.02 11 1 0.13 0.19 0.34 0.12 0.18 0.31 0.00 0.01 0.01 12 1 -0.45 -0.05 0.00 -0.41 -0.05 0.00 -0.02 0.00 0.00 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 -- 3183.9705 3185.0391 3185.0436 Red. masses -- 1.1062 1.1083 1.1084 Frc consts -- 6.6070 6.6243 6.6246 IR Inten -- 0.0004 8.4627 8.2256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.00 -0.04 -0.02 0.00 0.06 0.03 2 1 0.13 0.19 0.33 0.10 0.14 0.25 -0.15 -0.21 -0.37 3 1 -0.14 0.40 -0.01 -0.11 0.33 0.00 0.16 -0.45 0.00 4 1 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.04 0.01 0.01 5 6 0.00 0.05 -0.03 0.00 -0.07 0.04 0.00 0.00 0.00 6 1 0.14 -0.40 -0.01 -0.19 0.56 0.01 -0.01 0.03 0.00 7 1 -0.13 -0.19 0.33 0.18 0.25 -0.45 0.01 0.02 -0.04 8 1 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.01 0.00 0.00 9 6 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.07 10 1 0.13 0.19 -0.32 0.08 0.12 -0.20 0.18 0.25 -0.43 11 1 -0.13 -0.19 -0.32 -0.09 -0.12 -0.21 -0.17 -0.25 -0.42 12 1 0.00 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 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 -- 3187.1217 3188.1402 3188.4498 Red. masses -- 1.1105 1.1105 1.1103 Frc consts -- 6.6460 6.6502 6.6506 IR Inten -- 3.1415 1.6826 2.0977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 -0.05 0.01 -0.02 0.06 -0.01 0.02 2 1 0.07 0.12 0.20 0.08 0.13 0.21 -0.09 -0.15 -0.25 3 1 0.05 -0.17 0.00 0.07 -0.22 0.00 -0.08 0.25 0.00 4 1 0.38 -0.02 0.03 0.45 -0.02 0.04 -0.52 0.03 -0.05 5 6 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.07 0.01 0.03 6 1 0.05 -0.16 0.00 0.05 -0.18 0.00 0.09 -0.29 0.00 7 1 0.07 0.12 -0.20 0.06 0.10 -0.17 0.10 0.17 -0.28 8 1 0.37 -0.02 -0.03 0.36 -0.02 -0.03 0.59 -0.03 -0.05 9 6 -0.06 -0.03 0.00 0.06 0.03 0.00 0.00 0.00 0.00 10 1 0.09 0.15 -0.27 -0.09 -0.14 0.24 0.00 0.00 0.01 11 1 0.10 0.15 0.27 -0.09 -0.14 -0.24 -0.01 -0.01 -0.02 12 1 0.57 0.05 0.00 -0.53 -0.05 0.00 -0.03 0.00 0.00 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 -- 305.53309 305.54603 492.26234 X 0.00145 0.00127 1.00000 Y 0.37330 0.92771 -0.00172 Z 0.92771 -0.37330 -0.00087 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28348 0.28347 0.17595 Rotational constants (GHZ): 5.90686 5.90661 3.66622 Zero-point vibrational energy 303437.8 (Joules/Mol) 72.52337 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.85 279.29 285.68 366.99 367.82 (Kelvin) 413.91 897.33 1013.22 1013.61 1319.69 1376.60 1377.27 1540.62 1541.04 1548.62 1970.91 1972.32 2025.79 2088.17 2105.86 2105.97 2118.57 2118.69 2135.58 4422.97 4424.69 4425.02 4581.02 4582.56 4582.56 4585.55 4587.02 4587.46 Zero-point correction= 0.115573 (Hartree/Particle) Thermal correction to Energy= 0.122209 Thermal correction to Enthalpy= 0.123154 Thermal correction to Gibbs Free Energy= 0.086205 Sum of electronic and zero-point Energies= -517.567706 Sum of electronic and thermal Energies= -517.561070 Sum of electronic and thermal Enthalpies= -517.560126 Sum of electronic and thermal Free Energies= -517.597074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.688 22.456 77.765 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.910 16.495 13.491 Vibration 1 0.621 1.893 2.569 Vibration 2 0.635 1.848 2.188 Vibration 3 0.637 1.842 2.146 Vibration 4 0.665 1.754 1.695 Vibration 5 0.666 1.753 1.691 Vibration 6 0.685 1.697 1.488 Q Log10(Q) Ln(Q) Total Bot 0.223179D-39 -39.651347 -91.300599 Total V=0 0.322546D+14 13.508592 31.104683 Vib (Bot) 0.109418D-51 -51.960909 -119.644415 Vib (Bot) 1 0.127720D+01 0.106259 0.244670 Vib (Bot) 2 0.102947D+01 0.012612 0.029040 Vib (Bot) 3 0.100477D+01 0.002068 0.004762 Vib (Bot) 4 0.763307D+00 -0.117301 -0.270095 Vib (Bot) 5 0.761376D+00 -0.118401 -0.272629 Vib (Bot) 6 0.665576D+00 -0.176802 -0.407102 Vib (V=0) 0.158135D+02 1.199029 2.760867 Vib (V=0) 1 0.187158D+01 0.272209 0.626784 Vib (V=0) 2 0.164446D+01 0.216025 0.497415 Vib (V=0) 3 0.162231D+01 0.210133 0.483848 Vib (V=0) 4 0.141249D+01 0.149985 0.345354 Vib (V=0) 5 0.141087D+01 0.149488 0.344210 Vib (V=0) 6 0.133246D+01 0.124655 0.287028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767383D+05 4.885012 11.248156 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023550 -0.000017650 0.000013525 2 1 -0.000000127 0.000000077 -0.000000006 3 1 -0.000001852 0.000001897 -0.000001583 4 1 -0.000004426 -0.000001291 0.000006726 5 6 0.000019862 -0.000015489 -0.000012828 6 1 -0.000005245 0.000000837 0.000003375 7 1 0.000002244 -0.000002065 -0.000000536 8 1 -0.000003813 0.000002335 -0.000008554 9 6 -0.000002483 0.000035111 0.000002638 10 1 -0.000014975 -0.000000049 -0.000000581 11 1 -0.000014491 -0.000000087 0.000000371 12 1 -0.000014663 -0.000000587 0.000000292 13 16 0.000016421 -0.000003039 -0.000002839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035111 RMS 0.000010438 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 --- 0.00099 0.00156 0.00165 0.00641 0.00641 Eigenvalues --- 0.01011 0.04577 0.04905 0.04955 0.04956 Eigenvalues --- 0.06149 0.06155 0.10053 0.10098 0.10191 Eigenvalues --- 0.10200 0.10480 0.10480 0.14560 0.14576 Eigenvalues --- 0.17289 0.26047 0.29100 0.29124 0.53300 Eigenvalues --- 0.55143 0.55144 0.74701 0.76459 0.76460 Eigenvalues --- 0.86403 0.88810 0.88810 Angle between quadratic step and forces= 74.95 degrees. Linear search not attempted -- first point. TrRot= -0.000074 0.000113 -0.000026 -0.000035 -0.000013 -0.000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.58284 0.00002 0.00000 0.00059 0.00072 0.58356 Y1 2.45221 -0.00002 0.00000 -0.00024 -0.00017 2.45204 Z1 -2.69074 0.00001 0.00000 0.00009 0.00007 -2.69067 X2 -0.07551 0.00000 0.00000 0.00220 0.00229 -0.07322 Y2 1.48995 0.00000 0.00000 -0.00143 -0.00131 1.48865 Z2 -4.39241 0.00000 0.00000 0.00013 0.00011 -4.39230 X3 -0.07526 0.00000 0.00000 -0.00055 -0.00028 -0.07554 Y3 4.40712 0.00000 0.00000 -0.00063 -0.00051 4.40661 Z3 -2.70967 0.00000 0.00000 -0.00133 -0.00136 -2.71103 X4 2.63745 0.00000 0.00000 0.00051 0.00064 2.63809 Y4 2.36173 0.00000 0.00000 0.00099 0.00092 2.36265 Z4 -2.53446 0.00001 0.00000 0.00152 0.00153 -2.53293 X5 0.58753 0.00002 0.00000 0.00033 0.00039 0.58792 Y5 2.44884 -0.00002 0.00000 0.00003 0.00010 2.44894 Z5 2.69102 -0.00001 0.00000 -0.00026 -0.00028 2.69073 X6 -0.06808 -0.00001 0.00000 -0.00370 -0.00350 -0.07158 Y6 4.40457 0.00000 0.00000 -0.00135 -0.00123 4.40334 Z6 2.71171 0.00000 0.00000 0.00306 0.00304 2.71474 X7 -0.07025 0.00000 0.00000 0.00463 0.00460 -0.06565 Y7 1.48648 0.00000 0.00000 -0.00337 -0.00325 1.48322 Z7 4.39283 0.00000 0.00000 -0.00051 -0.00054 4.39229 X8 2.64186 0.00000 0.00000 0.00028 0.00034 2.64220 Y8 2.35590 0.00000 0.00000 0.00438 0.00431 2.36021 Z8 2.53252 -0.00001 0.00000 -0.00326 -0.00325 2.52927 X9 0.57722 0.00000 0.00000 -0.00084 -0.00107 0.57615 Y9 -2.21010 0.00004 0.00000 0.00019 0.00026 -2.20984 Z9 -0.00286 0.00000 0.00000 0.00019 0.00017 -0.00269 X10 -0.08056 -0.00001 0.00000 -0.00177 -0.00209 -0.08265 Y10 -3.20327 0.00000 0.00000 0.00020 0.00032 -3.20295 Z10 1.68120 0.00000 0.00000 -0.00015 -0.00018 1.68102 X11 -0.08437 -0.00001 0.00000 -0.00063 -0.00091 -0.08528 Y11 -3.20142 0.00000 0.00000 0.00042 0.00054 -3.20088 Z11 -1.68652 0.00000 0.00000 -0.00005 -0.00008 -1.68660 X12 2.63204 -0.00001 0.00000 -0.00082 -0.00104 2.63100 Y12 -2.03323 0.00000 0.00000 -0.00039 -0.00047 -2.03369 Z12 -0.00509 0.00000 0.00000 0.00088 0.00089 -0.00420 X13 -0.90409 0.00002 0.00000 -0.00008 -0.00009 -0.90418 Y13 0.89937 0.00000 0.00000 0.00031 0.00049 0.89986 Z13 0.00047 0.00000 0.00000 -0.00008 -0.00012 0.00035 Item Value Threshold Converged? 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RUSSELL Job cpu time: 0 days 0 hours 3 minutes 47.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 12:42:21 2013.