Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80246/Gau-1151.inp" -scrdir="/home/scan-user-1/run/80246/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1152. 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 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424671.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 S 5.90591 -1.81946 -1.39045 C 6.41902 -0.80411 -2.81445 H 7.51044 -0.78969 -2.82542 H 6.05344 -1.30116 -3.71491 H 6.0138 0.20576 -2.73108 C 6.4214 -0.80572 0.03383 H 6.05715 -1.30369 0.93433 H 7.51284 -0.79149 0.04311 H 6.01618 0.2043 -0.04781 C 4.09375 -1.62391 -1.38884 H 3.71315 -2.12646 -2.27996 H 3.71459 -2.12778 -0.49784 H 3.82226 -0.56688 -1.38785 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 16 0 5.905907 -1.819462 -1.390452 2 6 0 6.419019 -0.804110 -2.814446 3 1 0 7.510444 -0.789694 -2.825418 4 1 0 6.053438 -1.301155 -3.714909 5 1 0 6.013797 0.205761 -2.731083 6 6 0 6.421395 -0.805719 0.033833 7 1 0 6.057150 -1.303688 0.934328 8 1 0 7.512837 -0.791485 0.043114 9 1 0 6.016184 0.204300 -0.047805 10 6 0 4.093749 -1.623908 -1.388836 11 1 0 3.713145 -2.126463 -2.279955 12 1 0 3.714589 -2.127775 -0.497843 13 1 0 3.822255 -0.566878 -1.387845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822631 0.000000 3 H 2.386229 1.091575 0.000000 4 H 2.386107 1.091575 1.782036 0.000000 5 H 2.431144 1.091327 1.799939 1.800078 0.000000 6 C 1.822633 2.848280 3.059673 3.799199 2.972203 7 H 2.386105 3.799189 4.063489 4.649239 3.964285 8 H 2.386226 3.059779 2.868534 4.063539 3.307233 9 H 2.431147 2.972115 3.306958 3.964270 2.683279 10 C 1.822680 2.848037 3.799143 3.058622 2.972524 11 H 2.386141 3.058766 4.062507 2.866565 3.306930 12 H 2.386144 3.799037 4.649364 4.062392 3.964733 13 H 2.431168 2.972314 3.964720 3.306443 2.684048 6 7 8 9 10 6 C 0.000000 7 H 1.091576 0.000000 8 H 1.091574 1.782032 0.000000 9 H 1.091329 1.800081 1.799951 0.000000 10 C 2.848044 3.058525 3.799154 2.972619 0.000000 11 H 3.799026 4.062380 4.649352 3.964712 1.091565 12 H 3.058972 2.866675 4.062634 3.307332 1.091564 13 H 2.972161 3.306075 3.964655 2.683980 1.091340 11 12 13 11 H 0.000000 12 H 1.782113 0.000000 13 H 1.800020 1.800026 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): 5.9074481 5.9064048 3.6655704 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 185.9357614331 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= 4.31D-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) = -517.683289937 A.U. after 11 cycles NFock= 11 Conv=0.80D-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= 2.17D+00 6.64D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 4.44D-02 4.34D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 5.87D-05 1.33D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 5.17D-08 3.29D-05. 10 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 3.46D-11 9.74D-07. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 1.77D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 208 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 -10.41826 -10.41826 -10.41825 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18208 -1.06905 -0.92094 Alpha occ. eigenvalues -- -0.92093 -0.81207 -0.66852 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51507 Alpha virt. eigenvalues -- -0.17622 -0.17620 -0.13430 -0.09935 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05747 -0.02778 -0.02773 -0.00498 Alpha virt. eigenvalues -- -0.00488 0.01357 0.16092 0.17618 0.17619 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25260 0.37266 0.39646 Alpha virt. eigenvalues -- 0.39649 0.45539 0.48792 0.48797 0.56395 Alpha virt. eigenvalues -- 0.58584 0.59309 0.59318 0.65040 0.65040 Alpha virt. eigenvalues -- 0.65525 0.66939 0.71067 0.71070 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71845 0.80390 0.80390 1.09276 Alpha virt. eigenvalues -- 1.10782 1.10795 1.21618 1.24088 1.24089 Alpha virt. eigenvalues -- 1.31735 1.31736 1.39914 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81893 1.82560 1.82576 1.84395 1.84398 Alpha virt. eigenvalues -- 1.87314 1.87318 1.89738 1.91315 1.91315 Alpha virt. eigenvalues -- 2.14995 2.14998 2.15218 2.15339 2.16387 Alpha virt. eigenvalues -- 2.16391 2.38465 2.42233 2.42237 2.59531 Alpha virt. eigenvalues -- 2.59532 2.62139 2.63306 2.63886 2.63891 Alpha virt. eigenvalues -- 2.93737 2.99017 2.99018 3.18703 3.20252 Alpha virt. eigenvalues -- 3.20252 3.21849 3.22615 3.22619 3.70237 Alpha virt. eigenvalues -- 4.20635 4.23990 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971595 0.250612 -0.030584 -0.030591 -0.032209 0.250612 2 C 0.250612 5.162816 0.381893 0.381895 0.376169 -0.030094 3 H -0.030584 0.381893 0.462070 -0.014800 -0.018459 -0.000568 4 H -0.030591 0.381895 -0.014800 0.462086 -0.018444 0.002098 5 H -0.032209 0.376169 -0.018459 -0.018444 0.492218 -0.004100 6 C 0.250612 -0.030094 -0.000568 0.002098 -0.004100 5.162815 7 H -0.030591 0.002098 0.000001 -0.000052 0.000005 0.381894 8 H -0.030585 -0.000568 0.001489 0.000001 -0.000283 0.381894 9 H -0.032209 -0.004101 -0.000283 0.000005 0.004022 0.376169 10 C 0.250613 -0.030113 0.002098 -0.000575 -0.004094 -0.030112 11 H -0.030592 -0.000572 0.000001 0.001496 -0.000283 0.002098 12 H -0.030593 0.002098 -0.000052 0.000001 0.000005 -0.000571 13 H -0.032212 -0.004095 0.000005 -0.000283 0.004015 -0.004096 7 8 9 10 11 12 1 S -0.030591 -0.030585 -0.032209 0.250613 -0.030592 -0.030593 2 C 0.002098 -0.000568 -0.004101 -0.030113 -0.000572 0.002098 3 H 0.000001 0.001489 -0.000283 0.002098 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000575 0.001496 0.000001 5 H 0.000005 -0.000283 0.004022 -0.004094 -0.000283 0.000005 6 C 0.381894 0.381894 0.376169 -0.030112 0.002098 -0.000571 7 H 0.462089 -0.014801 -0.018444 -0.000575 0.000001 0.001495 8 H -0.014801 0.462067 -0.018458 0.002098 -0.000052 0.000001 9 H -0.018444 -0.018458 0.492216 -0.004094 0.000005 -0.000282 10 C -0.000575 0.002098 -0.004094 5.162807 0.381896 0.381897 11 H 0.000001 -0.000052 0.000005 0.381896 0.462085 -0.014794 12 H 0.001495 0.000001 -0.000282 0.381897 -0.014794 0.462079 13 H -0.000283 0.000005 0.004016 0.376170 -0.018451 -0.018451 13 1 S -0.032212 2 C -0.004095 3 H 0.000005 4 H -0.000283 5 H 0.004015 6 C -0.004096 7 H -0.000283 8 H 0.000005 9 H 0.004016 10 C 0.376170 11 H -0.018451 12 H -0.018451 13 H 0.492215 Mulliken charges: 1 1 S 0.556733 2 C -0.488041 3 H 0.217190 4 H 0.217165 5 H 0.201438 6 C -0.488039 7 H 0.217163 8 H 0.217193 9 H 0.201438 10 C -0.488018 11 H 0.217163 12 H 0.217168 13 H 0.201445 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556733 2 C 0.147753 6 C 0.147755 10 C 0.147759 APT charges: 1 1 S 0.388053 2 C -0.005698 3 H 0.082597 4 H 0.082575 5 H 0.044486 6 C -0.005694 7 H 0.082574 8 H 0.082597 9 H 0.044485 10 C -0.005619 11 H 0.082569 12 H 0.082571 13 H 0.044503 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.388053 2 C 0.203960 6 C 0.203963 10 C 0.204024 Electronic spatial extent (au): = 5902.2708 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 27.2158 Y= -5.4690 Z= -6.6758 Tot= 28.5513 Quadrupole moment (field-independent basis, Debye-Ang): XX= 130.4451 YY= -23.7287 ZZ= -13.6073 XY= -28.4999 XZ= -37.8241 YZ= 7.5951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 99.4088 YY= -54.7651 ZZ= -44.6437 XY= -28.4999 XZ= -37.8241 YZ= 7.5951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 463.0372 YYY= 116.4693 ZZZ= 82.5325 XYY= -145.4087 XXY= -116.3136 XXZ= -181.2659 XZZ= -75.5320 YZZ= 20.1087 YYZ= 33.0052 XYZ= 39.5708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= 36.7377 YYYY= -424.1966 ZZZZ= -441.6103 XXXY= -233.9436 XXXZ= -643.1831 YYYX= 667.5599 YYYZ= -161.8946 ZZZX= 461.0808 ZZZY= -113.1505 XXYY= -975.6521 XXZZ= -529.4966 YYZZ= -137.4430 XXYZ= 161.4022 YYXZ= 202.2422 ZZXY= 114.2482 N-N= 1.859357614331D+02 E-N=-1.583495982600D+03 KE= 5.151296102082D+02 Exact polarizability: 50.811 4.074 40.673 0.004 -0.010 52.247 Approx polarizability: 70.724 4.490 59.548 0.004 -0.011 72.309 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 --- -0.0050 -0.0040 -0.0035 13.0380 16.6313 30.4044 Low frequencies --- 160.2038 197.0879 200.4579 Diagonal vibrational polarizability: 0.9224127 0.9833050 0.9114662 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 -- 160.1761 197.0871 200.4263 Red. masses -- 1.0178 1.0412 1.0447 Frc consts -- 0.0154 0.0238 0.0247 IR Inten -- 0.0001 0.0545 0.0513 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 2 6 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.00 0.03 0.00 3 1 -0.02 0.28 0.18 0.02 0.30 0.26 0.00 0.22 0.14 4 1 0.28 -0.19 -0.02 0.38 -0.22 -0.02 0.20 -0.06 -0.02 5 1 -0.29 -0.10 -0.18 -0.29 -0.12 -0.20 -0.18 -0.03 -0.08 6 6 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.03 0.00 7 1 -0.28 0.19 -0.02 0.38 -0.22 0.02 -0.20 0.06 -0.02 8 1 0.02 -0.28 0.18 0.02 0.31 -0.26 0.00 -0.22 0.14 9 1 0.29 0.10 -0.18 -0.29 -0.12 0.20 0.18 0.03 -0.08 10 6 0.00 0.00 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 11 1 0.02 0.27 -0.14 -0.03 0.05 0.00 -0.07 -0.41 0.28 12 1 -0.02 -0.27 -0.14 -0.03 0.05 0.00 0.07 0.41 0.28 13 1 0.00 0.00 0.33 0.02 0.04 0.00 0.00 0.00 -0.44 4 5 6 A A A Frequencies -- 258.0020 258.6076 294.5253 Red. masses -- 2.5284 2.5066 2.8330 Frc consts -- 0.0992 0.0988 0.1448 IR Inten -- 0.0957 0.1026 0.0184 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.03 0.00 0.00 0.00 -0.09 -0.06 0.16 0.00 2 6 0.13 0.08 0.16 0.17 0.00 -0.04 0.10 -0.08 -0.11 3 1 0.13 -0.03 0.34 0.17 -0.13 0.09 0.10 -0.22 -0.04 4 1 0.23 0.27 0.01 0.22 0.05 -0.09 0.11 -0.23 -0.04 5 1 0.23 0.11 0.27 0.27 0.04 -0.06 0.21 -0.01 -0.35 6 6 0.13 0.08 -0.16 -0.17 0.00 -0.04 0.10 -0.08 0.11 7 1 0.23 0.27 -0.02 -0.22 -0.05 -0.09 0.11 -0.23 0.04 8 1 0.13 -0.03 -0.34 -0.17 0.13 0.09 0.10 -0.22 0.04 9 1 0.22 0.11 -0.27 -0.27 -0.04 -0.06 0.21 -0.01 0.35 10 6 -0.10 -0.10 0.00 0.00 0.00 0.24 -0.09 -0.14 0.00 11 1 -0.06 -0.14 0.00 -0.25 0.09 0.29 0.04 -0.25 0.00 12 1 -0.05 -0.14 0.00 0.25 -0.09 0.29 0.04 -0.25 0.00 13 1 -0.18 -0.12 0.00 0.00 0.00 0.43 -0.35 -0.21 0.00 7 8 9 A A A Frequencies -- 623.7512 704.4825 704.6929 Red. masses -- 4.9150 6.1206 6.1078 Frc consts -- 1.1267 1.7897 1.7870 IR Inten -- 2.3497 1.1512 1.1410 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.15 0.00 0.24 0.08 0.00 0.00 0.00 0.25 2 6 -0.10 -0.15 0.25 -0.04 -0.11 0.19 0.13 0.21 -0.29 3 1 -0.10 -0.21 0.23 -0.04 -0.02 -0.05 0.12 0.23 -0.31 4 1 -0.06 -0.19 0.26 -0.12 -0.20 0.27 0.00 0.10 -0.18 5 1 -0.01 -0.10 0.08 -0.07 -0.11 0.08 0.03 0.16 -0.21 6 6 -0.10 -0.15 -0.25 -0.04 -0.11 -0.19 -0.13 -0.21 -0.29 7 1 -0.06 -0.19 -0.26 -0.12 -0.20 -0.27 0.00 -0.10 -0.17 8 1 -0.10 -0.21 -0.23 -0.04 -0.03 0.04 -0.12 -0.23 -0.31 9 1 -0.02 -0.10 -0.08 -0.07 -0.12 -0.09 -0.03 -0.16 -0.20 10 6 0.31 -0.01 0.00 -0.43 0.03 0.00 0.00 0.00 0.04 11 1 0.32 -0.06 0.02 -0.34 0.05 -0.04 0.22 -0.01 -0.05 12 1 0.32 -0.06 -0.02 -0.34 0.05 0.04 -0.21 0.01 -0.05 13 1 0.11 -0.05 0.00 -0.29 0.07 0.00 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 917.9496 958.3766 959.4928 Red. masses -- 1.1571 1.1709 1.1715 Frc consts -- 0.5745 0.6337 0.6354 IR Inten -- 0.0002 1.1661 1.1964 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.02 2 6 0.05 0.02 0.03 -0.05 0.03 0.00 -0.02 0.07 0.03 3 1 0.05 0.15 -0.35 -0.04 -0.22 0.21 -0.02 -0.23 0.02 4 1 -0.20 -0.20 0.26 0.11 -0.05 -0.02 0.00 -0.30 0.22 5 1 -0.14 -0.05 -0.09 0.18 0.14 -0.20 0.15 0.18 -0.45 6 6 -0.05 -0.02 0.03 -0.05 0.03 0.00 0.02 -0.07 0.03 7 1 0.20 0.20 0.26 0.11 -0.05 0.02 0.00 0.30 0.22 8 1 -0.05 -0.15 -0.35 -0.04 -0.23 -0.21 0.02 0.23 0.02 9 1 0.14 0.05 -0.09 0.18 0.14 0.21 -0.15 -0.18 -0.45 10 6 0.00 0.00 -0.07 0.00 -0.09 0.00 0.00 0.00 0.03 11 1 -0.38 0.00 0.10 -0.26 0.21 -0.06 0.19 0.00 -0.05 12 1 0.38 0.00 0.10 -0.26 0.21 0.06 -0.19 0.01 -0.04 13 1 0.00 0.00 0.18 0.59 0.06 0.00 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 1071.7653 1071.9386 1077.6106 Red. masses -- 1.3286 1.3285 1.3647 Frc consts -- 0.8992 0.8994 0.9337 IR Inten -- 11.0689 11.1920 12.0361 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.04 0.04 0.02 0.00 0.02 -0.06 0.00 2 6 -0.07 0.02 -0.02 -0.07 -0.05 -0.05 -0.04 0.07 0.03 3 1 -0.06 -0.20 0.28 -0.06 -0.09 0.36 -0.04 -0.25 0.09 4 1 0.16 0.04 -0.12 0.21 0.26 -0.34 0.06 -0.21 0.14 5 1 0.18 0.13 -0.11 0.12 0.00 0.22 0.16 0.18 -0.36 6 6 0.06 -0.02 -0.02 -0.07 -0.05 0.06 -0.04 0.07 -0.03 7 1 -0.14 -0.02 -0.10 0.22 0.26 0.35 0.06 -0.21 -0.14 8 1 0.06 0.19 0.26 -0.07 -0.10 -0.38 -0.04 -0.25 -0.09 9 1 -0.17 -0.13 -0.12 0.13 0.01 -0.21 0.16 0.18 0.36 10 6 0.00 0.00 -0.12 -0.01 0.05 0.00 0.00 0.09 0.00 11 1 -0.48 -0.02 0.11 0.11 -0.07 0.02 0.19 -0.16 0.06 12 1 0.49 0.02 0.10 0.08 -0.07 -0.03 0.19 -0.16 -0.06 13 1 -0.01 0.00 0.24 -0.24 -0.01 -0.01 -0.44 -0.03 0.00 16 17 18 A A A Frequencies -- 1370.4545 1372.0439 1408.9269 Red. masses -- 1.1455 1.1456 1.1493 Frc consts -- 1.2676 1.2706 1.3442 IR Inten -- 0.5399 0.5588 1.4936 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.02 0.02 -0.03 -0.02 -0.04 0.06 -0.02 -0.04 0.05 3 1 0.02 -0.13 0.20 -0.02 0.20 -0.36 -0.02 0.17 -0.30 4 1 -0.12 -0.15 0.12 0.20 0.30 -0.22 0.17 0.24 -0.18 5 1 -0.12 -0.05 0.18 0.17 0.08 -0.34 0.15 0.07 -0.27 6 6 0.02 0.02 0.03 0.02 0.04 0.06 -0.02 -0.04 -0.05 7 1 -0.12 -0.15 -0.12 -0.20 -0.30 -0.22 0.17 0.24 0.18 8 1 0.02 -0.13 -0.20 0.02 -0.20 -0.36 -0.02 0.17 0.30 9 1 -0.12 -0.05 -0.18 -0.17 -0.08 -0.34 0.15 0.06 0.27 10 6 0.09 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.00 11 1 -0.45 0.10 0.16 0.00 0.01 0.00 -0.30 0.06 0.11 12 1 -0.45 0.10 -0.16 0.01 -0.01 0.00 -0.30 0.06 -0.11 13 1 -0.43 -0.13 0.00 0.00 0.00 -0.03 -0.29 -0.09 0.00 19 20 21 A A A Frequencies -- 1452.0718 1464.0442 1464.1030 Red. masses -- 1.0516 1.0476 1.0478 Frc consts -- 1.3064 1.3230 1.3233 IR Inten -- 0.0006 8.9928 9.0290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.02 0.02 -0.04 -0.01 0.01 -0.02 -0.01 3 1 -0.03 0.27 -0.04 0.01 0.28 0.34 0.00 0.22 0.18 4 1 0.10 -0.25 0.07 -0.43 0.18 0.06 -0.22 0.04 0.06 5 1 0.34 0.12 0.21 0.10 0.03 -0.26 0.13 0.05 -0.10 6 6 0.03 0.01 -0.02 -0.02 0.03 -0.01 0.01 -0.02 0.01 7 1 -0.10 0.25 0.07 0.43 -0.18 0.06 -0.23 0.04 -0.06 8 1 0.03 -0.27 -0.04 -0.01 -0.28 0.34 0.00 0.22 -0.19 9 1 -0.34 -0.12 0.22 -0.10 -0.03 -0.25 0.14 0.05 0.10 10 6 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.05 0.00 11 1 -0.15 0.23 -0.04 -0.04 0.05 -0.01 -0.15 -0.40 0.31 12 1 0.15 -0.23 -0.04 0.04 -0.05 -0.01 -0.15 -0.40 -0.31 13 1 0.00 0.00 -0.42 0.00 0.00 -0.09 0.30 0.11 0.00 22 23 24 A A A Frequencies -- 1473.6487 1474.0620 1484.8536 Red. masses -- 1.0451 1.0452 1.0435 Frc consts -- 1.3372 1.3381 1.3555 IR Inten -- 25.9512 26.0491 42.2063 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 2 6 0.03 0.01 0.02 0.02 0.02 0.01 -0.01 0.03 0.01 3 1 0.03 -0.30 0.09 0.01 -0.25 0.00 -0.01 -0.26 -0.28 4 1 -0.15 0.33 -0.10 0.00 0.14 -0.06 0.34 -0.11 -0.07 5 1 -0.39 -0.14 -0.28 -0.26 -0.09 -0.10 -0.13 -0.05 0.20 6 6 0.03 0.01 -0.02 -0.02 -0.02 0.01 -0.01 0.03 -0.01 7 1 -0.15 0.33 0.10 0.00 -0.14 -0.06 0.34 -0.11 0.06 8 1 0.03 -0.30 -0.09 -0.01 0.25 0.00 -0.01 -0.26 0.28 9 1 -0.39 -0.14 0.28 0.26 0.09 -0.10 -0.13 -0.05 -0.20 10 6 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.03 0.00 11 1 0.00 -0.05 0.03 -0.22 0.32 -0.05 -0.11 -0.28 0.21 12 1 0.00 -0.05 -0.03 0.22 -0.32 -0.05 -0.11 -0.28 -0.21 13 1 0.04 0.02 0.00 0.00 0.00 -0.58 0.23 0.08 0.00 25 26 27 A A A Frequencies -- 3074.8944 3076.3842 3076.4566 Red. masses -- 1.0285 1.0285 1.0285 Frc consts -- 5.7297 5.7348 5.7351 IR Inten -- 0.4362 3.1071 3.1525 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.02 0.00 -0.01 0.02 0.01 0.02 -0.02 3 1 -0.30 0.00 0.00 0.26 0.00 0.00 -0.40 0.00 0.00 4 1 0.10 0.14 0.25 -0.09 -0.13 -0.22 0.13 0.18 0.32 5 1 0.13 -0.30 -0.03 -0.11 0.26 0.03 0.16 -0.38 -0.04 6 6 0.01 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 7 1 0.10 0.14 -0.25 -0.09 -0.12 0.21 -0.14 -0.19 0.33 8 1 -0.30 0.00 0.00 0.24 0.00 0.00 0.41 0.00 0.00 9 1 0.13 -0.30 0.03 -0.10 0.24 -0.02 -0.16 0.39 -0.04 10 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 11 1 0.12 0.17 0.29 0.14 0.20 0.35 0.00 0.00 0.00 12 1 0.12 0.17 -0.29 0.14 0.20 -0.35 0.01 0.01 -0.01 13 1 0.09 -0.38 0.00 0.10 -0.45 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 3184.0948 3185.0768 3185.2814 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6076 6.6245 6.6250 IR Inten -- 0.1192 8.3717 8.3480 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.02 -0.03 -0.05 -0.02 -0.03 0.03 0.01 0.02 3 1 0.44 0.00 -0.01 0.50 0.00 -0.01 -0.23 0.00 0.00 4 1 0.14 0.20 0.36 0.16 0.23 0.41 -0.08 -0.11 -0.20 5 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.05 0.02 -0.03 -0.05 -0.02 0.03 -0.03 -0.01 0.02 7 1 -0.14 -0.20 0.36 0.16 0.23 -0.41 0.08 0.11 -0.20 8 1 -0.44 0.00 -0.01 0.50 0.00 0.01 0.23 0.00 0.00 9 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.08 11 1 -0.12 -0.16 -0.27 0.00 0.00 0.00 -0.21 -0.29 -0.50 12 1 0.12 0.16 -0.27 0.00 0.00 -0.01 0.21 0.29 -0.50 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 3188.1266 3189.5699 3189.8565 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6501 6.6555 6.6571 IR Inten -- 2.9974 1.9229 1.7498 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 0.02 0.02 -0.04 -0.02 0.03 -0.05 -0.02 3 1 0.22 0.01 0.00 -0.22 -0.01 0.00 -0.30 -0.01 0.00 4 1 -0.08 -0.09 -0.17 0.08 0.09 0.17 0.11 0.13 0.24 5 1 0.14 -0.36 -0.03 -0.15 0.37 0.04 -0.21 0.52 0.05 6 6 -0.02 0.04 -0.02 0.02 -0.04 0.02 -0.03 0.05 -0.02 7 1 -0.08 -0.09 0.17 0.08 0.09 -0.17 -0.11 -0.13 0.24 8 1 0.22 0.01 0.00 -0.22 -0.01 0.00 0.30 0.01 0.00 9 1 0.14 -0.36 0.03 -0.15 0.37 -0.03 0.21 -0.52 0.05 10 6 0.01 0.07 0.00 0.01 0.07 0.00 0.00 0.00 0.00 11 1 -0.11 -0.14 -0.26 -0.10 -0.13 -0.25 0.00 0.00 0.00 12 1 -0.11 -0.14 0.26 -0.10 -0.13 0.25 0.00 0.00 0.00 13 1 0.13 -0.55 0.00 0.13 -0.54 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.50268 305.55664 492.34935 X 0.01315 0.94318 -0.33203 Y 0.00377 0.33201 0.94327 Z 0.99991 -0.01365 0.00081 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28351 0.28346 0.17592 Rotational constants (GHZ): 5.90745 5.90640 3.66557 Zero-point vibrational energy 303689.0 (Joules/Mol) 72.58341 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.46 283.56 288.37 371.21 372.08 (Kelvin) 423.76 897.44 1013.59 1013.89 1320.72 1378.89 1380.49 1542.03 1542.28 1550.44 1971.78 1974.06 2027.13 2089.20 2106.43 2106.52 2120.25 2120.84 2136.37 4424.08 4426.23 4426.33 4581.20 4582.61 4582.90 4587.00 4589.07 4589.49 Zero-point correction= 0.115669 (Hartree/Particle) Thermal correction to Energy= 0.122276 Thermal correction to Enthalpy= 0.123220 Thermal correction to Gibbs Free Energy= 0.086343 Sum of electronic and zero-point Energies= -517.567621 Sum of electronic and thermal Energies= -517.561014 Sum of electronic and thermal Enthalpies= -517.560070 Sum of electronic and thermal Free Energies= -517.596947 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.729 22.413 77.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.952 16.451 13.341 Vibration 1 0.622 1.891 2.548 Vibration 2 0.636 1.844 2.160 Vibration 3 0.638 1.839 2.129 Vibration 4 0.667 1.749 1.675 Vibration 5 0.667 1.748 1.671 Vibration 6 0.689 1.684 1.448 Q Log10(Q) Ln(Q) Total Bot 0.192807D-39 -39.714876 -91.446882 Total V=0 0.308368D+14 13.489069 31.059729 Vib (Bot) 0.945228D-52 -52.024463 -119.790754 Vib (Bot) 1 0.126208D+01 0.101086 0.232759 Vib (Bot) 2 0.101283D+01 0.005537 0.012750 Vib (Bot) 3 0.994694D+00 -0.002310 -0.005320 Vib (Bot) 4 0.753568D+00 -0.122878 -0.282936 Vib (Bot) 5 0.751581D+00 -0.124024 -0.285577 Vib (Bot) 6 0.647682D+00 -0.188638 -0.434356 Vib (V=0) 0.151176D+02 1.179482 2.715857 Vib (V=0) 1 0.185751D+01 0.268932 0.619238 Vib (V=0) 2 0.162953D+01 0.212061 0.488289 Vib (V=0) 3 0.161329D+01 0.207713 0.478276 Vib (V=0) 4 0.140436D+01 0.147478 0.339581 Vib (V=0) 5 0.140270D+01 0.146966 0.338401 Vib (V=0) 6 0.131822D+01 0.119989 0.276286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767426D+05 4.885036 11.248212 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017247 -0.000040519 0.000000408 2 6 -0.000001195 0.000005726 -0.000001424 3 1 0.000010925 -0.000008640 0.000012092 4 1 -0.000013028 -0.000011590 -0.000002836 5 1 0.000000361 0.000017256 -0.000005638 6 6 -0.000003363 0.000005751 0.000002104 7 1 -0.000012452 -0.000011111 0.000002723 8 1 0.000011448 -0.000007305 -0.000012241 9 1 -0.000000052 0.000017422 0.000005556 10 6 -0.000010286 0.000011662 -0.000000676 11 1 0.000005560 0.000000451 -0.000014111 12 1 0.000005266 0.000001044 0.000014322 13 1 -0.000010430 0.000019853 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040519 RMS 0.000011514 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 --- 0.00101 0.00162 0.00170 0.00655 0.00655 Eigenvalues --- 0.01064 0.04580 0.04906 0.04983 0.04986 Eigenvalues --- 0.06154 0.06158 0.10058 0.10103 0.10200 Eigenvalues --- 0.10202 0.10488 0.10492 0.14565 0.14586 Eigenvalues --- 0.17278 0.26109 0.29118 0.29120 0.53303 Eigenvalues --- 0.55100 0.55155 0.74700 0.76472 0.76505 Eigenvalues --- 0.86432 0.88804 0.88820 Angle between quadratic step and forces= 74.30 degrees. Linear search not attempted -- first point. TrRot= -0.000019 -0.000084 -0.000031 0.000005 -0.000003 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 11.16055 0.00002 0.00000 0.00007 0.00009 11.16064 Y1 -3.43828 -0.00004 0.00000 0.00003 0.00006 -3.43823 Z1 -2.62757 0.00000 0.00000 0.00001 0.00001 -2.62756 X2 12.13019 0.00000 0.00000 0.00000 0.00001 12.13020 Y2 -1.51955 0.00001 0.00000 0.00008 0.00011 -1.51943 Z2 -5.31853 0.00000 0.00000 -0.00004 -0.00003 -5.31856 X3 14.19268 0.00001 0.00000 0.00003 0.00005 14.19273 Y3 -1.49231 -0.00001 0.00000 -0.00065 -0.00059 -1.49290 Z3 -5.33927 0.00001 0.00000 -0.00031 -0.00030 -5.33956 X4 11.43934 -0.00001 0.00000 -0.00073 -0.00070 11.43864 Y4 -2.45883 -0.00001 0.00000 0.00025 0.00028 -2.45855 Z4 -7.02016 0.00000 0.00000 0.00013 0.00013 -7.02003 X5 11.36443 0.00000 0.00000 0.00063 0.00062 11.36505 Y5 0.38883 0.00002 0.00000 0.00037 0.00039 0.38923 Z5 -5.16100 -0.00001 0.00000 0.00013 0.00014 -5.16086 X6 12.13468 0.00000 0.00000 -0.00006 -0.00007 12.13461 Y6 -1.52259 0.00001 0.00000 0.00008 0.00012 -1.52247 Z6 0.06394 0.00000 0.00000 0.00008 0.00008 0.06402 X7 11.44635 -0.00001 0.00000 -0.00023 -0.00023 11.44613 Y7 -2.46361 -0.00001 0.00000 -0.00010 -0.00008 -2.46369 Z7 1.76562 0.00000 0.00000 -0.00006 -0.00005 1.76557 X8 14.19720 0.00001 0.00000 -0.00003 -0.00003 14.19717 Y8 -1.49569 -0.00001 0.00000 -0.00007 -0.00001 -1.49570 Z8 0.08147 -0.00001 0.00000 -0.00001 0.00000 0.08148 X9 11.36894 0.00000 0.00000 0.00002 0.00000 11.36894 Y9 0.38607 0.00002 0.00000 0.00018 0.00020 0.38627 Z9 -0.09034 0.00001 0.00000 0.00022 0.00022 -0.09012 X10 7.73606 -0.00001 0.00000 -0.00001 0.00001 7.73608 Y10 -3.06874 0.00001 0.00000 -0.00006 -0.00007 -3.06881 Z10 -2.62452 0.00000 0.00000 -0.00004 -0.00005 -2.62457 X11 7.01683 0.00001 0.00000 0.00023 0.00026 7.01709 Y11 -4.01843 0.00000 0.00000 -0.00034 -0.00036 -4.01879 Z11 -4.30849 -0.00001 0.00000 -0.00002 -0.00002 -4.30852 X12 7.01956 0.00001 0.00000 0.00022 0.00024 7.01979 Y12 -4.02091 0.00000 0.00000 0.00005 0.00004 -4.02088 Z12 -0.94079 0.00001 0.00000 0.00015 0.00014 -0.94064 X13 7.22302 -0.00001 0.00000 -0.00026 -0.00026 7.22276 Y13 -1.07124 0.00002 0.00000 -0.00007 -0.00009 -1.07133 Z13 -2.62265 0.00000 0.00000 -0.00027 -0.00028 -2.62292 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 Tue Oct 15 12:15:37 2013.