Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83329/Gau-1205.inp" -scrdir="/home/scan-user-1/run/83329/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1209. 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 18-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5763666.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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; -------------------- [S(CH3)3]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.19524 -0.18794 -0.04067 H -3.58438 0.83186 -0.02607 H -3.58431 -0.71147 -0.91598 H -3.44588 -0.71849 0.87943 C -0.85359 -1.80838 -0.08016 C -0.8539 0.65917 1.34174 H 0.23797 -1.81328 -0.09102 H -1.2404 -2.24432 0.84245 H -1.2268 -2.34324 -0.95553 H -1.24112 0.07978 2.18151 H 0.23766 0.67074 1.3409 H -1.22687 1.68483 1.36527 S -1.38701 -0.07272 -0.24033 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 -3.195238 -0.187939 -0.040668 2 1 0 -3.584375 0.831861 -0.026066 3 1 0 -3.584307 -0.711468 -0.915983 4 1 0 -3.445883 -0.718485 0.879425 5 6 0 -0.853593 -1.808379 -0.080157 6 6 0 -0.853896 0.659174 1.341739 7 1 0 0.237965 -1.813283 -0.091022 8 1 0 -1.240399 -2.244322 0.842446 9 1 0 -1.226803 -2.343236 -0.955528 10 1 0 -1.241123 0.079775 2.181512 11 1 0 0.237661 0.670736 1.340896 12 1 0 -1.226872 1.684830 1.365272 13 16 0 -1.387008 -0.072717 -0.240326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091619 0.000000 3 H 1.091620 1.781521 0.000000 4 H 1.091271 1.800741 1.800750 0.000000 5 C 2.847927 3.798811 3.059186 2.971302 0.000000 6 C 2.847900 3.058795 3.798830 2.971544 2.847913 7 H 3.798837 4.648794 4.062551 3.963721 1.091623 8 H 2.971531 3.963766 3.306905 2.682108 1.091266 9 H 3.058923 4.062424 2.867413 3.306234 1.091619 10 H 2.971249 3.306034 3.963717 2.682092 2.971608 11 H 3.798794 4.062328 4.648810 3.963759 3.058797 12 H 3.059150 2.867263 4.062495 3.306959 3.798830 13 S 1.822865 2.385915 2.385925 2.431013 1.822830 6 7 8 9 10 6 C 0.000000 7 H 3.059086 0.000000 8 H 2.971358 1.800755 0.000000 9 H 3.798810 1.781507 1.800744 0.000000 10 H 1.091268 3.306929 2.682261 3.963863 0.000000 11 H 1.091619 2.867183 3.306157 4.062296 1.800742 12 H 1.091620 4.062430 3.963807 4.648809 1.800737 13 S 1.822856 2.385875 2.430999 2.385883 2.431015 11 12 13 11 H 0.000000 12 H 1.781527 0.000000 13 S 2.385903 2.385909 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): 5.9065416 5.9064323 3.6663555 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 185.9333193558 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) = -517.683273447 A.U. after 13 cycles NFock= 13 Conv=0.46D-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= 3.54D+01 2.36D+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= 2.06D+00 5.48D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 2.84D-02 3.19D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 3.08D-05 8.40D-04. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 2.66D-08 2.29D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 2.06D-11 6.48D-07. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 1.19D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 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 -- -89.16702 -10.41828 -10.41828 -10.41827 -8.22555 Alpha occ. eigenvalues -- -6.18816 -6.18816 -6.18205 -1.06901 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81203 -0.66867 -0.66204 -0.66204 Alpha occ. eigenvalues -- -0.62234 -0.62233 -0.60257 -0.58055 -0.58055 Alpha occ. eigenvalues -- -0.51516 Alpha virt. eigenvalues -- -0.17629 -0.17628 -0.13433 -0.09930 -0.05811 Alpha virt. eigenvalues -- -0.05811 -0.05752 -0.02777 -0.02777 -0.00489 Alpha virt. eigenvalues -- -0.00487 0.01352 0.16088 0.17622 0.17623 Alpha virt. eigenvalues -- 0.23366 0.23367 0.25277 0.37257 0.39628 Alpha virt. eigenvalues -- 0.39629 0.45583 0.48794 0.48795 0.56375 Alpha virt. eigenvalues -- 0.58558 0.59317 0.59319 0.65036 0.65036 Alpha virt. eigenvalues -- 0.65538 0.66934 0.71074 0.71075 0.71718 Alpha virt. eigenvalues -- 0.71719 0.71845 0.80391 0.80392 1.09266 Alpha virt. eigenvalues -- 1.10804 1.10805 1.21648 1.24080 1.24080 Alpha virt. eigenvalues -- 1.31758 1.31759 1.39881 1.74936 1.81831 Alpha virt. eigenvalues -- 1.81832 1.82519 1.82552 1.84413 1.84413 Alpha virt. eigenvalues -- 1.87285 1.87286 1.89736 1.91319 1.91320 Alpha virt. eigenvalues -- 2.15036 2.15036 2.15220 2.15410 2.16421 Alpha virt. eigenvalues -- 2.16422 2.38410 2.42177 2.42177 2.59517 Alpha virt. eigenvalues -- 2.59517 2.62166 2.63250 2.63882 2.63883 Alpha virt. eigenvalues -- 2.93750 2.99032 2.99032 3.18677 3.20234 Alpha virt. eigenvalues -- 3.20235 3.21848 3.22617 3.22617 3.70238 Alpha virt. eigenvalues -- 4.20644 4.24003 4.24003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162744 0.381878 0.381879 0.376232 -0.030119 -0.030121 2 H 0.381878 0.462162 -0.014861 -0.018396 0.002099 -0.000574 3 H 0.381879 -0.014861 0.462154 -0.018396 -0.000573 0.002100 4 H 0.376232 -0.018396 -0.018396 0.492072 -0.004098 -0.004096 5 C -0.030119 0.002099 -0.000573 -0.004098 5.162741 -0.030120 6 C -0.030121 -0.000574 0.002100 -0.004096 -0.030120 5.162741 7 H 0.002100 -0.000053 0.000001 0.000005 0.381879 -0.000574 8 H -0.004097 0.000005 -0.000282 0.004026 0.376234 -0.004097 9 H -0.000574 0.000001 0.001492 -0.000282 0.381879 0.002100 10 H -0.004098 -0.000282 0.000005 0.004026 -0.004096 0.376233 11 H 0.002100 0.000001 -0.000053 0.000005 -0.000574 0.381878 12 H -0.000573 0.001492 0.000001 -0.000282 0.002100 0.381880 13 S 0.250554 -0.030611 -0.030612 -0.032255 0.250550 0.250554 7 8 9 10 11 12 1 C 0.002100 -0.004097 -0.000574 -0.004098 0.002100 -0.000573 2 H -0.000053 0.000005 0.000001 -0.000282 0.000001 0.001492 3 H 0.000001 -0.000282 0.001492 0.000005 -0.000053 0.000001 4 H 0.000005 0.004026 -0.000282 0.004026 0.000005 -0.000282 5 C 0.381879 0.376234 0.381879 -0.004096 -0.000574 0.002100 6 C -0.000574 -0.004097 0.002100 0.376233 0.381878 0.381880 7 H 0.462160 -0.018395 -0.014862 -0.000282 0.001492 0.000001 8 H -0.018395 0.492067 -0.018395 0.004025 -0.000282 0.000005 9 H -0.014862 -0.018395 0.462161 0.000005 0.000001 -0.000053 10 H -0.000282 0.004025 0.000005 0.492072 -0.018395 -0.018398 11 H 0.001492 -0.000282 0.000001 -0.018395 0.462164 -0.014860 12 H 0.000001 0.000005 -0.000053 -0.018398 -0.014860 0.462155 13 S -0.030614 -0.032254 -0.030613 -0.032255 -0.030612 -0.030613 13 1 C 0.250554 2 H -0.030611 3 H -0.030612 4 H -0.032255 5 C 0.250550 6 C 0.250554 7 H -0.030614 8 H -0.032254 9 H -0.030613 10 H -0.032255 11 H -0.030612 12 H -0.030613 13 S 14.972246 Mulliken charges: 1 1 C -0.487904 2 H 0.217139 3 H 0.217147 4 H 0.201439 5 C -0.487902 6 C -0.487902 7 H 0.217144 8 H 0.201441 9 H 0.217141 10 H 0.201440 11 H 0.217136 12 H 0.217147 13 S 0.556534 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147822 5 C 0.147823 6 C 0.147821 13 S 0.556534 APT charges: 1 1 C -0.005367 2 H 0.082538 3 H 0.082542 4 H 0.044566 5 C -0.005400 6 C -0.005375 7 H 0.082544 8 H 0.044568 9 H 0.082545 10 H 0.044569 11 H 0.082538 12 H 0.082545 13 S 0.387186 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204280 5 C 0.204257 6 C 0.204278 13 S 0.387186 Electronic spatial extent (au): = 794.1862 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7510 Y= -1.9922 Z= 1.6967 Tot= 8.1809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1692 YY= -23.8501 ZZ= -27.6604 XY= 2.0339 XZ= -0.6891 YZ= 2.3881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7240 YY= -2.9569 ZZ= -6.7671 XY= 2.0339 XZ= -0.6891 YZ= 2.3881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 87.9009 YYY= 22.5835 ZZZ= -12.8264 XYY= 39.4679 XXY= 6.4851 XXZ= -7.1622 XZZ= 42.7161 YZZ= 8.4471 YYZ= -5.3586 XYZ= -2.2153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.9799 YYYY= -185.7544 ZZZZ= -123.7895 XXXY= -29.2165 XXXZ= 18.4972 YYYX= -31.8618 YYYZ= -16.2485 ZZZX= 3.7812 ZZZY= -20.5533 XXYY= -128.6398 XXZZ= -119.9450 YYZZ= -50.3100 XXYZ= -4.0508 YYXZ= 2.2390 ZZXY= -5.2776 N-N= 1.859333193558D+02 E-N=-1.583491554813D+03 KE= 5.151294236336D+02 Exact polarizability: 50.963 -1.936 49.325 3.358 5.068 43.451 Approx polarizability: 70.897 -2.132 69.093 3.699 5.582 62.625 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 --- -7.7600 -4.2240 -0.0044 -0.0010 0.0039 10.5434 Low frequencies --- 162.8679 200.1490 200.7812 Diagonal vibrational polarizability: 0.9199084 0.9297278 0.9641293 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 -- 162.8651 200.1486 200.7810 Red. masses -- 1.0177 1.0382 1.0384 Frc consts -- 0.0159 0.0245 0.0247 IR Inten -- 0.0000 0.0593 0.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.03 2 1 0.03 -0.01 0.33 0.06 0.03 0.40 0.01 -0.01 0.26 3 1 -0.03 0.28 -0.17 -0.04 0.39 -0.21 -0.05 0.17 -0.06 4 1 0.00 -0.30 -0.17 -0.01 -0.33 -0.22 0.03 -0.20 -0.06 5 6 0.01 0.01 0.01 -0.01 -0.01 0.03 0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.02 -0.02 0.02 0.02 -0.02 7 1 0.01 -0.02 -0.32 -0.01 -0.03 0.07 0.01 0.06 0.48 8 1 0.28 0.10 0.17 -0.05 0.01 0.03 -0.37 -0.13 -0.22 9 1 -0.26 -0.07 0.17 0.00 -0.03 0.03 0.42 0.10 -0.23 10 1 -0.29 0.20 0.00 0.33 -0.19 -0.01 -0.17 0.17 0.00 11 1 -0.01 -0.29 0.15 0.00 0.39 -0.19 0.02 -0.22 0.06 12 1 0.27 0.12 -0.15 -0.34 -0.11 0.14 0.23 0.10 -0.14 13 16 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 4 5 6 A A A Frequencies -- 255.5677 255.6591 285.9915 Red. masses -- 2.5389 2.5383 2.8111 Frc consts -- 0.0977 0.0977 0.1355 IR Inten -- 0.0818 0.0832 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.21 0.11 -0.10 0.02 -0.10 0.09 -0.07 0.12 2 1 0.25 0.31 0.12 -0.09 0.03 -0.14 -0.04 -0.12 0.22 3 1 -0.26 0.28 0.18 -0.02 0.03 -0.14 -0.04 -0.13 0.21 4 1 -0.02 0.32 0.17 -0.19 0.02 -0.13 0.36 -0.10 0.17 5 6 0.18 -0.02 0.00 0.11 0.10 0.14 -0.09 0.06 0.13 6 6 -0.15 -0.05 -0.02 0.15 -0.17 -0.01 -0.09 -0.14 0.01 7 1 0.19 0.19 -0.01 0.11 0.29 0.18 -0.09 -0.08 0.22 8 1 0.28 -0.05 0.02 0.17 0.18 0.21 -0.22 0.30 0.19 9 1 0.28 -0.11 0.02 0.23 -0.10 0.22 -0.10 -0.08 0.22 10 1 -0.22 -0.08 -0.07 0.24 -0.26 -0.03 -0.21 -0.32 -0.16 11 1 -0.15 0.01 0.12 0.15 -0.31 -0.20 -0.09 -0.14 0.17 12 1 -0.21 -0.08 -0.05 0.29 -0.13 0.22 -0.10 -0.15 0.18 13 16 -0.01 -0.08 -0.05 -0.09 0.02 -0.02 0.05 0.08 -0.14 7 8 9 A A A Frequencies -- 623.4715 703.7112 703.8487 Red. masses -- 4.9219 6.1218 6.1269 Frc consts -- 1.1272 1.7862 1.7883 IR Inten -- 2.3547 1.1554 1.1545 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.01 -0.01 0.43 0.02 -0.04 -0.08 -0.04 -0.01 2 1 0.32 0.01 -0.07 0.38 0.00 -0.06 0.14 0.05 0.02 3 1 0.32 0.05 -0.04 0.29 0.07 -0.02 -0.28 0.02 0.04 4 1 0.12 0.03 -0.05 0.29 0.05 -0.06 -0.06 0.04 0.04 5 6 -0.10 0.29 0.00 0.01 -0.14 -0.01 -0.14 0.39 -0.03 6 6 -0.10 -0.14 -0.25 0.06 0.14 0.25 0.12 0.12 0.28 7 1 -0.10 0.30 -0.06 0.01 0.10 0.03 -0.13 0.37 -0.05 8 1 -0.02 0.12 -0.04 0.07 -0.08 0.05 -0.05 0.28 -0.05 9 1 -0.06 0.32 -0.04 0.12 -0.29 0.03 -0.03 0.26 -0.01 10 1 -0.02 -0.02 -0.12 0.08 0.03 0.19 0.02 0.09 0.21 11 1 -0.10 -0.10 -0.29 0.06 -0.02 0.06 0.12 0.16 0.35 12 1 -0.06 -0.13 -0.29 0.12 0.15 0.33 -0.02 0.07 0.11 13 16 -0.05 -0.08 0.13 -0.23 0.00 -0.09 0.05 -0.22 -0.11 10 11 12 A A A Frequencies -- 917.7572 958.4945 958.9571 Red. masses -- 1.1572 1.1708 1.1708 Frc consts -- 0.5743 0.6337 0.6344 IR Inten -- 0.0000 1.1138 1.1298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.03 0.00 0.02 -0.08 0.00 -0.05 0.02 2 1 -0.37 -0.09 -0.04 -0.13 -0.03 0.19 0.29 0.07 -0.10 3 1 0.37 -0.08 -0.05 -0.32 -0.12 0.15 -0.03 0.11 -0.05 4 1 0.00 -0.15 -0.09 0.50 0.02 0.06 -0.30 0.08 0.02 5 6 -0.06 -0.02 -0.03 -0.03 -0.01 -0.02 0.04 0.01 -0.08 6 6 0.06 -0.04 0.00 -0.05 -0.04 0.04 0.00 -0.05 0.02 7 1 -0.05 0.38 0.05 -0.02 0.19 0.02 0.04 -0.26 0.21 8 1 0.14 0.05 0.08 0.08 0.03 0.05 -0.23 0.54 0.05 9 1 0.21 -0.32 0.04 0.10 -0.17 0.03 -0.05 -0.30 0.15 10 1 -0.14 0.10 0.00 0.24 0.25 0.38 0.04 0.20 0.22 11 1 0.05 0.23 0.30 -0.05 -0.01 -0.37 0.00 0.12 -0.03 12 1 -0.21 -0.12 -0.30 0.09 0.02 -0.21 -0.06 -0.06 -0.30 13 16 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 1071.3472 1071.4018 1076.6868 Red. masses -- 1.3300 1.3299 1.3685 Frc consts -- 0.8994 0.8994 0.9347 IR Inten -- 11.2746 11.2684 11.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.03 0.01 -0.02 -0.06 0.00 0.04 -0.07 2 1 -0.48 -0.08 -0.03 0.12 0.02 0.10 -0.19 -0.03 0.17 3 1 0.40 -0.12 -0.01 -0.30 -0.01 0.07 -0.18 -0.13 0.11 4 1 0.11 -0.19 -0.11 0.23 0.09 0.06 0.43 -0.01 0.02 5 6 0.09 0.04 0.02 0.04 0.01 0.06 0.04 0.01 -0.08 6 6 -0.03 -0.02 0.03 0.10 -0.07 0.00 0.04 0.06 -0.05 7 1 0.09 -0.46 -0.02 0.03 -0.19 -0.10 0.04 -0.19 0.17 8 1 -0.22 0.07 -0.09 -0.04 -0.22 -0.08 -0.16 0.41 0.03 9 1 -0.23 0.28 0.01 -0.13 0.33 -0.06 -0.05 -0.23 0.11 10 1 0.10 0.11 0.19 -0.20 0.14 0.01 -0.16 -0.23 -0.34 11 1 -0.03 -0.01 -0.15 0.09 0.31 0.38 0.04 -0.05 0.24 12 1 0.04 0.00 -0.10 -0.26 -0.19 -0.38 -0.05 0.02 0.26 13 16 -0.02 -0.03 -0.02 -0.04 0.02 0.00 -0.02 -0.03 0.05 16 17 18 A A A Frequencies -- 1370.8623 1371.0869 1407.8471 Red. masses -- 1.1458 1.1456 1.1499 Frc consts -- 1.2686 1.2688 1.3428 IR Inten -- 0.5048 0.5053 1.7503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 0.05 0.00 -0.01 0.07 0.00 -0.01 2 1 0.37 0.16 -0.01 -0.24 -0.11 0.02 -0.31 -0.13 0.01 3 1 0.37 -0.06 -0.15 -0.23 0.05 0.08 -0.31 0.06 0.12 4 1 0.37 -0.04 0.09 -0.23 0.05 -0.05 -0.30 0.04 -0.08 5 6 0.00 0.00 0.00 0.03 -0.09 0.00 -0.02 0.06 0.00 6 6 -0.03 -0.03 -0.07 -0.01 -0.02 -0.04 -0.02 -0.03 -0.06 7 1 0.00 0.02 0.01 0.02 0.48 -0.01 -0.02 -0.34 0.01 8 1 0.01 0.02 0.02 -0.21 0.38 0.11 0.15 -0.27 -0.08 9 1 0.00 0.02 -0.02 -0.23 0.38 -0.16 0.17 -0.27 0.11 10 1 0.19 0.25 0.24 0.08 0.15 0.13 0.15 0.20 0.19 11 1 -0.02 0.20 0.37 -0.01 0.11 0.19 -0.02 0.16 0.30 12 1 0.21 0.05 0.36 0.10 0.02 0.20 0.17 0.04 0.29 13 16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.2760 1464.6591 1464.8081 Red. masses -- 1.0515 1.0478 1.0478 Frc consts -- 1.3049 1.3244 1.3246 IR Inten -- 0.0001 9.4861 9.6409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.02 0.04 0.00 0.00 0.02 2 1 -0.14 -0.08 0.22 -0.16 -0.07 -0.45 -0.03 -0.01 -0.22 3 1 0.14 0.15 -0.18 -0.14 0.44 -0.19 -0.08 0.15 -0.04 4 1 0.00 0.37 0.21 0.28 -0.02 0.10 0.11 -0.08 0.00 5 6 0.03 0.01 0.02 0.00 0.00 -0.01 0.02 0.01 -0.04 6 6 -0.03 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.02 0.02 7 1 0.02 0.17 -0.22 0.00 -0.01 0.11 0.02 0.16 0.49 8 1 -0.35 -0.12 -0.20 0.09 -0.02 0.02 0.14 -0.26 -0.10 9 1 -0.09 -0.19 0.18 -0.06 0.04 0.00 -0.48 -0.02 0.20 10 1 0.35 -0.24 -0.01 0.16 0.14 0.14 -0.04 -0.17 -0.11 11 1 -0.02 -0.11 0.26 0.01 -0.41 0.12 -0.01 0.31 -0.03 12 1 0.09 0.06 -0.26 -0.37 -0.12 0.06 0.32 0.11 -0.11 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 -- 1472.2827 1472.4128 1485.1591 Red. masses -- 1.0449 1.0450 1.0432 Frc consts -- 1.3345 1.3348 1.3557 IR Inten -- 25.3534 25.5627 42.0204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.01 0.00 -0.02 0.03 2 1 -0.22 -0.11 0.29 0.04 0.02 -0.14 -0.12 -0.05 -0.35 3 1 0.21 0.22 -0.26 -0.05 0.02 0.02 -0.12 0.33 -0.13 4 1 0.01 0.49 0.29 0.04 -0.12 -0.05 0.22 -0.04 0.06 5 6 -0.01 0.00 -0.01 0.04 0.01 0.02 -0.01 -0.01 0.03 6 6 0.02 -0.02 0.01 0.03 -0.02 -0.01 -0.01 -0.02 0.02 7 1 0.00 -0.08 0.16 0.02 0.24 -0.27 -0.01 -0.12 -0.35 8 1 0.17 0.02 0.07 -0.45 -0.18 -0.27 -0.11 0.20 0.07 9 1 -0.02 0.07 -0.05 -0.13 -0.28 0.25 0.35 0.01 -0.14 10 1 -0.34 0.20 -0.01 -0.34 0.27 0.02 -0.11 -0.16 -0.13 11 1 0.01 0.14 -0.28 0.02 0.06 -0.25 -0.01 0.36 -0.07 12 1 -0.04 -0.04 0.23 -0.12 -0.07 0.30 0.35 0.12 -0.08 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 -- 3073.7166 3074.8334 3074.8566 Red. masses -- 1.0285 1.0285 1.0285 Frc consts -- 5.7253 5.7290 5.7291 IR Inten -- 0.4108 3.0995 3.1007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 2 1 -0.11 0.30 0.00 0.12 -0.33 0.00 0.10 -0.29 0.00 3 1 -0.11 -0.15 -0.26 0.12 0.17 0.28 0.11 0.15 0.25 4 1 -0.07 -0.17 0.29 0.08 0.18 -0.32 0.07 0.16 -0.28 5 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 6 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 7 1 0.33 0.00 0.00 -0.10 0.00 0.00 0.45 0.01 0.00 8 1 -0.13 -0.14 0.31 0.04 0.04 -0.08 -0.17 -0.18 0.41 9 1 -0.11 -0.16 -0.26 0.03 0.04 0.07 -0.16 -0.21 -0.36 10 1 -0.13 -0.19 0.27 -0.17 -0.25 0.35 0.06 0.09 -0.12 11 1 0.32 0.00 0.00 0.43 0.00 -0.01 -0.16 0.00 0.00 12 1 -0.11 0.30 0.00 -0.15 0.41 0.00 0.05 -0.14 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 -- 3182.9043 3183.9751 3183.9935 Red. masses -- 1.1061 1.1082 1.1082 Frc consts -- 6.6022 6.6195 6.6196 IR Inten -- 0.0008 8.3685 8.3572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.00 -0.01 0.00 0.00 -0.07 -0.04 2 1 -0.14 0.38 0.00 -0.02 0.05 0.00 -0.20 0.54 0.00 3 1 0.14 0.19 0.32 0.02 0.03 0.05 0.20 0.27 0.47 4 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 5 6 0.05 0.02 0.03 -0.06 -0.02 -0.03 -0.03 -0.01 -0.01 6 6 -0.04 0.03 0.00 -0.05 0.04 0.00 0.04 -0.03 0.00 7 1 -0.41 0.00 0.01 0.53 0.00 -0.01 0.23 0.00 0.00 8 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 9 1 -0.14 -0.20 -0.33 0.17 0.25 0.42 0.08 0.12 0.19 10 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 11 1 0.41 0.01 0.00 0.47 0.01 0.00 -0.33 0.00 0.00 12 1 0.14 -0.38 -0.01 0.16 -0.44 0.00 -0.11 0.31 0.00 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 -- 3187.5548 3188.4846 3188.5326 Red. masses -- 1.1107 1.1105 1.1105 Frc consts -- 6.6490 6.6519 6.6522 IR Inten -- 3.1170 1.8650 1.8462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.03 0.06 0.00 -0.02 0.04 2 1 0.08 -0.23 -0.01 -0.10 0.26 0.01 -0.07 0.19 0.01 3 1 0.09 0.13 0.20 -0.10 -0.15 -0.23 -0.07 -0.10 -0.16 4 1 -0.10 -0.22 0.38 0.11 0.26 -0.45 0.08 0.19 -0.32 5 6 0.03 0.00 -0.05 0.00 0.00 0.01 0.04 0.01 -0.07 6 6 0.03 0.04 -0.03 0.03 0.05 -0.04 -0.02 -0.02 0.02 7 1 -0.25 0.00 -0.01 0.03 0.00 0.00 -0.34 0.00 -0.01 8 1 -0.16 -0.18 0.39 0.02 0.02 -0.06 -0.23 -0.25 0.54 9 1 0.09 0.13 0.20 -0.01 -0.02 -0.03 0.13 0.17 0.27 10 1 -0.16 -0.24 0.35 -0.21 -0.32 0.44 0.10 0.15 -0.21 11 1 -0.25 0.01 0.00 -0.32 0.01 0.00 0.14 0.00 0.00 12 1 0.09 -0.23 -0.01 0.12 -0.29 -0.01 -0.06 0.14 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 -- 305.54957 305.55522 492.24393 X -0.66794 0.67466 -0.31415 Y 0.72607 0.49810 -0.47404 Z 0.16333 0.54473 0.82256 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28347 0.28346 0.17596 Rotational constants (GHZ): 5.90654 5.90643 3.66636 Zero-point vibrational energy 303528.1 (Joules/Mol) 72.54495 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.33 287.97 288.88 367.70 367.84 (Kelvin) 411.48 897.04 1012.48 1012.68 1320.45 1379.06 1379.72 1541.43 1541.51 1549.11 1972.36 1972.69 2025.58 2088.06 2107.32 2107.53 2118.28 2118.47 2136.81 4422.39 4423.99 4424.03 4579.48 4581.02 4581.05 4586.17 4587.51 4587.58 Zero-point correction= 0.115608 (Hartree/Particle) Thermal correction to Energy= 0.122224 Thermal correction to Enthalpy= 0.123168 Thermal correction to Gibbs Free Energy= 0.086279 Sum of electronic and zero-point Energies= -517.567666 Sum of electronic and thermal Energies= -517.561049 Sum of electronic and thermal Enthalpies= -517.560105 Sum of electronic and thermal Free Energies= -517.596995 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.697 22.437 77.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.919 16.476 13.367 Vibration 1 0.623 1.888 2.516 Vibration 2 0.638 1.840 2.132 Vibration 3 0.638 1.839 2.126 Vibration 4 0.666 1.753 1.692 Vibration 5 0.666 1.753 1.691 Vibration 6 0.684 1.700 1.498 Q Log10(Q) Ln(Q) Total Bot 0.206400D-39 -39.685290 -91.378758 Total V=0 0.309362D+14 13.490468 31.062950 Vib (Bot) 0.101190D-51 -51.994863 -119.722597 Vib (Bot) 1 0.124020D+01 0.093493 0.215277 Vib (Bot) 2 0.996180D+00 -0.001662 -0.003827 Vib (Bot) 3 0.992802D+00 -0.003137 -0.007224 Vib (Bot) 4 0.761646D+00 -0.118247 -0.272273 Vib (Bot) 5 0.761340D+00 -0.118421 -0.272675 Vib (Bot) 6 0.670121D+00 -0.173847 -0.400296 Vib (V=0) 0.151668D+02 1.180895 2.719110 Vib (V=0) 1 0.183720D+01 0.264157 0.608243 Vib (V=0) 2 0.161462D+01 0.208070 0.479099 Vib (V=0) 3 0.161160D+01 0.207257 0.477228 Vib (V=0) 4 0.141110D+01 0.149558 0.344370 Vib (V=0) 5 0.141085D+01 0.149479 0.344189 Vib (V=0) 6 0.133610D+01 0.125839 0.289755 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767401D+05 4.885022 11.248179 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154427 0.000148025 -0.000255549 2 1 -0.000022761 -0.000030101 0.000119768 3 1 -0.000023829 -0.000088385 0.000087824 4 1 -0.000092789 -0.000009174 0.000019799 5 6 0.000075786 0.000202152 -0.000252859 6 6 0.000078851 0.000117634 -0.000302275 7 1 -0.000018524 -0.000036499 0.000121654 8 1 0.000021369 -0.000093159 0.000017733 9 1 -0.000074168 -0.000055172 0.000088128 10 1 0.000021825 0.000031773 0.000088374 11 1 -0.000017107 -0.000087513 0.000090767 12 1 -0.000072036 -0.000049205 0.000090480 13 16 -0.000031044 -0.000050377 0.000086155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302275 RMS 0.000109594 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 --- 0.00104 0.00166 0.00167 0.00643 0.00643 Eigenvalues --- 0.01001 0.04579 0.04908 0.04968 0.04975 Eigenvalues --- 0.06155 0.06156 0.10050 0.10107 0.10198 Eigenvalues --- 0.10198 0.10483 0.10485 0.14576 0.14578 Eigenvalues --- 0.17281 0.26023 0.29060 0.29064 0.53253 Eigenvalues --- 0.55034 0.55037 0.74627 0.76483 0.76486 Eigenvalues --- 0.86467 0.88749 0.88751 Angle between quadratic step and forces= 47.29 degrees. Linear search not attempted -- first point. TrRot= 0.000081 0.000138 -0.000240 0.000001 0.000005 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.03812 0.00015 0.00000 0.00039 0.00047 -6.03766 Y1 -0.35515 0.00015 0.00000 0.00031 0.00044 -0.35471 Z1 -0.07685 -0.00026 0.00000 -0.00048 -0.00069 -0.07754 X2 -6.77349 -0.00002 0.00000 -0.00042 -0.00034 -6.77382 Y2 1.57199 -0.00003 0.00000 -0.00009 0.00004 1.57203 Z2 -0.04926 0.00012 0.00000 0.00093 0.00072 -0.04853 X3 -6.77336 -0.00002 0.00000 -0.00036 -0.00028 -6.77364 Y3 -1.34448 -0.00009 0.00000 -0.00149 -0.00137 -1.34584 Z3 -1.73096 0.00009 0.00000 0.00102 0.00081 -1.73015 X4 -6.51178 -0.00009 0.00000 -0.00048 -0.00038 -6.51216 Y4 -1.35774 -0.00001 0.00000 0.00069 0.00082 -1.35692 Z4 1.66187 0.00002 0.00000 -0.00023 -0.00044 1.66143 X5 -1.61306 0.00008 0.00000 0.00015 0.00024 -1.61282 Y5 -3.41734 0.00020 0.00000 0.00050 0.00063 -3.41671 Z5 -0.15147 -0.00025 0.00000 -0.00064 -0.00087 -0.15235 X6 -1.61363 0.00008 0.00000 0.00015 0.00024 -1.61339 Y6 1.24566 0.00012 0.00000 0.00023 0.00036 1.24602 Z6 2.53552 -0.00030 0.00000 -0.00068 -0.00092 2.53460 X7 0.44969 -0.00002 0.00000 0.00010 0.00019 0.44987 Y7 -3.42661 -0.00004 0.00000 -0.00035 -0.00021 -3.42682 Z7 -0.17201 0.00012 0.00000 0.00153 0.00129 -0.17072 X8 -2.34401 0.00002 0.00000 0.00020 0.00030 -2.34372 Y8 -4.24115 -0.00009 0.00000 -0.00057 -0.00043 -4.24158 Z8 1.59199 0.00002 0.00000 -0.00085 -0.00108 1.59091 X9 -2.31832 -0.00007 0.00000 -0.00059 -0.00051 -2.31883 Y9 -4.42807 -0.00006 0.00000 -0.00057 -0.00044 -4.42851 Z9 -1.80569 0.00009 0.00000 0.00041 0.00018 -1.80550 X10 -2.34538 0.00002 0.00000 0.00033 0.00043 -2.34496 Y10 0.15075 0.00003 0.00000 0.00078 0.00091 0.15167 Z10 4.12246 0.00009 0.00000 0.00007 -0.00016 4.12230 X11 0.44911 -0.00002 0.00000 0.00010 0.00019 0.44931 Y11 1.26751 -0.00009 0.00000 -0.00106 -0.00092 1.26659 Z11 2.53393 0.00009 0.00000 0.00106 0.00082 2.53474 X12 -2.31845 -0.00007 0.00000 -0.00074 -0.00065 -2.31911 Y12 3.18387 -0.00005 0.00000 -0.00021 -0.00007 3.18380 Z12 2.57999 0.00009 0.00000 0.00091 0.00068 2.58067 X13 -2.62107 -0.00003 0.00000 0.00004 0.00012 -2.62094 Y13 -0.13742 -0.00005 0.00000 0.00008 0.00022 -0.13720 Z13 -0.45415 0.00009 0.00000 -0.00011 -0.00034 -0.45449 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:43:38 2013.