Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86642/Gau-10677.inp" -scrdir="/home/scan-user-1/run/86642/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10678. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6365668.cx1b/rwf -------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------- 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=2,38=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 -0.49671 0.62068 0.0001 C 0.29055 1.44264 1.42377 H -0.06093 2.47601 1.43628 H -0.05419 0.93099 2.32425 H 1.37773 1.39832 1.33849 C 0.28824 1.44431 -1.42388 H -0.05788 0.93363 -2.32439 H -0.06336 2.47765 -1.43468 H 1.37556 1.39998 -1.34038 C 0.29158 -1.02253 -0.00153 H -0.05524 -1.54916 0.88949 H -0.05685 -1.54814 -0.89253 H 1.37864 -0.92583 -0.00247 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 -0.496711 0.620680 0.000101 2 6 0 0.290553 1.442642 1.423766 3 1 0 -0.060927 2.476009 1.436276 4 1 0 -0.054185 0.930989 2.324249 5 1 0 1.377732 1.398315 1.338485 6 6 0 0.288236 1.444306 -1.423881 7 1 0 -0.057881 0.933627 -2.324388 8 1 0 -0.063360 2.477653 -1.434683 9 1 0 1.375555 1.399979 -1.340376 10 6 0 0.291578 -1.022527 -0.001531 11 1 0 -0.055236 -1.549156 0.889492 12 1 0 -0.056852 -1.548135 -0.892527 13 1 0 1.378638 -0.925826 -0.002465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822698 0.000000 3 H 2.386368 1.091578 0.000000 4 H 2.386165 1.091560 1.782029 0.000000 5 H 2.430951 1.091419 1.800202 1.800142 0.000000 6 C 1.822698 2.847648 3.060527 3.798582 2.969812 7 H 2.386159 3.798574 4.064670 4.648639 3.961510 8 H 2.386367 3.060594 2.870961 4.064705 3.306384 9 H 2.430960 2.969769 3.306224 3.961513 2.678862 10 C 1.822507 2.847548 3.798855 3.056964 2.972516 11 H 2.386232 3.058737 4.062137 2.865248 3.307957 12 H 2.386214 3.798770 4.649417 4.061245 3.964469 13 H 2.430766 2.971145 3.964190 3.303686 2.683240 6 7 8 9 10 6 C 0.000000 7 H 1.091560 0.000000 8 H 1.091578 1.782027 0.000000 9 H 1.091421 1.800140 1.800209 0.000000 10 C 2.847517 3.056849 3.798837 2.972549 0.000000 11 H 3.798747 4.061187 4.649414 3.964451 1.091577 12 H 3.058779 2.865200 4.062135 3.308132 1.091577 13 H 2.971014 3.303404 3.964124 2.683167 1.091353 11 12 13 11 H 0.000000 12 H 1.782020 0.000000 13 H 1.800034 1.800031 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): 5.9076116 5.9071236 3.6669204 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 185.9446610317 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=18962869. 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) = -517.683273429 A.U. after 12 cycles NFock= 12 Conv=0.16D-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=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.76D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.31D-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 6.93D-05. 10 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.33D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.65D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -- -89.16708 -10.41828 -10.41827 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06909 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66857 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62223 -0.62219 -0.60267 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17631 -0.17623 -0.13429 -0.09931 -0.05814 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02783 -0.02766 -0.00512 Alpha virt. eigenvalues -- -0.00470 0.01358 0.16085 0.17611 0.17616 Alpha virt. eigenvalues -- 0.23365 0.23372 0.25280 0.37268 0.39639 Alpha virt. eigenvalues -- 0.39643 0.45546 0.48785 0.48812 0.56392 Alpha virt. eigenvalues -- 0.58604 0.59283 0.59327 0.65037 0.65042 Alpha virt. eigenvalues -- 0.65521 0.66933 0.71065 0.71081 0.71726 Alpha virt. eigenvalues -- 0.71743 0.71839 0.80387 0.80393 1.09257 Alpha virt. eigenvalues -- 1.10798 1.10811 1.21621 1.24091 1.24097 Alpha virt. eigenvalues -- 1.31728 1.31728 1.39908 1.74936 1.81879 Alpha virt. eigenvalues -- 1.81888 1.82563 1.82573 1.84399 1.84406 Alpha virt. eigenvalues -- 1.87303 1.87313 1.89734 1.91314 1.91320 Alpha virt. eigenvalues -- 2.15003 2.15004 2.15224 2.15339 2.16385 Alpha virt. eigenvalues -- 2.16390 2.38466 2.42214 2.42234 2.59520 Alpha virt. eigenvalues -- 2.59530 2.62138 2.63295 2.63886 2.63888 Alpha virt. eigenvalues -- 2.93732 2.99013 2.99016 3.18693 3.20239 Alpha virt. eigenvalues -- 3.20246 3.21844 3.22615 3.22622 3.70238 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971327 0.250615 -0.030585 -0.030579 -0.032229 0.250617 2 C 0.250615 5.162894 0.381904 0.381877 0.376165 -0.030111 3 H -0.030585 0.381904 0.462003 -0.014802 -0.018448 -0.000557 4 H -0.030579 0.381877 -0.014802 0.462128 -0.018437 0.002099 5 H -0.032229 0.376165 -0.018448 -0.018437 0.492261 -0.004124 6 C 0.250617 -0.030111 -0.000557 0.002099 -0.004124 5.162896 7 H -0.030579 0.002099 0.000000 -0.000053 0.000006 0.381877 8 H -0.030586 -0.000557 0.001479 0.000000 -0.000283 0.381904 9 H -0.032229 -0.004125 -0.000283 0.000006 0.004053 0.376165 10 C 0.250612 -0.030125 0.002099 -0.000583 -0.004090 -0.030127 11 H -0.030573 -0.000578 0.000001 0.001500 -0.000282 0.002099 12 H -0.030575 0.002099 -0.000052 0.000001 0.000005 -0.000577 13 H -0.032252 -0.004099 0.000005 -0.000283 0.004020 -0.004099 7 8 9 10 11 12 1 S -0.030579 -0.030586 -0.032229 0.250612 -0.030573 -0.030575 2 C 0.002099 -0.000557 -0.004125 -0.030125 -0.000578 0.002099 3 H 0.000000 0.001479 -0.000283 0.002099 0.000001 -0.000052 4 H -0.000053 0.000000 0.000006 -0.000583 0.001500 0.000001 5 H 0.000006 -0.000283 0.004053 -0.004090 -0.000282 0.000005 6 C 0.381877 0.381904 0.376165 -0.030127 0.002099 -0.000577 7 H 0.462132 -0.014802 -0.018437 -0.000583 0.000001 0.001500 8 H -0.014802 0.462002 -0.018447 0.002099 -0.000052 0.000001 9 H -0.018437 -0.018447 0.492260 -0.004090 0.000005 -0.000282 10 C -0.000583 0.002099 -0.004090 5.162959 0.381892 0.381893 11 H 0.000001 -0.000052 0.000005 0.381892 0.462058 -0.014797 12 H 0.001500 0.000001 -0.000282 0.381893 -0.014797 0.462058 13 H -0.000284 0.000005 0.004021 0.376174 -0.018447 -0.018448 13 1 S -0.032252 2 C -0.004099 3 H 0.000005 4 H -0.000283 5 H 0.004020 6 C -0.004099 7 H -0.000284 8 H 0.000005 9 H 0.004021 10 C 0.376174 11 H -0.018447 12 H -0.018448 13 H 0.492291 Mulliken charges: 1 1 S 0.557017 2 C -0.488060 3 H 0.217237 4 H 0.217126 5 H 0.201383 6 C -0.488062 7 H 0.217123 8 H 0.217238 9 H 0.201384 10 C -0.488131 11 H 0.217174 12 H 0.217175 13 H 0.201396 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557017 2 C 0.147685 6 C 0.147683 10 C 0.147615 APT charges: 1 1 S 0.387810 2 C -0.005542 3 H 0.082668 4 H 0.082565 5 H 0.044448 6 C -0.005539 7 H 0.082563 8 H 0.082667 9 H 0.044448 10 C -0.005816 11 H 0.082621 12 H 0.082620 13 H 0.044486 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387810 2 C 0.204139 6 C 0.204140 10 C 0.203911 Electronic spatial extent (au): = 471.8591 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0832 Y= 2.9845 Z= -0.0024 Tot= 3.1749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5871 YY= -21.0363 ZZ= -22.8902 XY= 0.6653 XZ= 0.0059 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7492 YY= 3.8016 ZZ= 1.9476 XY= 0.6653 XZ= 0.0059 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2010 YYY= -44.5259 ZZZ= 0.0303 XYY= -0.9448 XXY= -18.9815 XXZ= 0.0045 XZZ= -1.3463 YZZ= -11.2136 YYZ= 0.0020 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.9774 YYYY= -253.9933 ZZZZ= -194.2037 XXXY= 2.0705 XXXZ= -0.0627 YYYX= -4.9115 YYYZ= 0.0066 ZZZX= -0.0288 ZZZY= 0.0086 XXYY= -62.3273 XXZZ= -50.5991 YYZZ= -69.7918 XXYZ= 0.0069 YYXZ= -0.0097 ZZXY= 1.8203 N-N= 1.859446610317D+02 E-N=-1.583513343844D+03 KE= 5.151295990984D+02 Exact polarizability: 39.243 -0.011 52.239 0.010 0.000 52.238 Approx polarizability: 57.983 -0.010 72.297 0.011 0.000 72.300 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.1134 -3.6831 0.0041 0.0043 0.0048 4.1122 Low frequencies --- 161.9920 199.6088 199.7381 Diagonal vibrational polarizability: 0.9923874 0.9111934 0.9128494 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 -- 161.9912 199.6085 199.7379 Red. masses -- 1.0178 1.0382 1.0383 Frc consts -- 0.0157 0.0244 0.0244 IR Inten -- 0.0000 0.0589 0.0595 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 2 6 0.00 -0.02 0.01 0.03 0.00 -0.01 0.02 -0.01 0.00 3 1 0.26 0.08 -0.18 0.25 0.08 -0.16 -0.26 -0.11 0.24 4 1 -0.27 0.19 0.02 -0.16 0.18 0.02 0.33 -0.26 -0.02 5 1 0.00 -0.30 0.17 0.03 -0.23 0.10 0.02 0.31 -0.20 6 6 0.00 0.02 0.01 -0.04 0.00 -0.01 0.02 -0.01 0.00 7 1 0.27 -0.19 0.02 0.10 -0.13 0.02 0.35 -0.28 0.03 8 1 -0.26 -0.08 -0.18 -0.20 -0.06 -0.12 -0.30 -0.12 -0.26 9 1 0.00 0.30 0.17 -0.03 0.18 0.06 0.01 0.34 0.21 10 6 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.04 -0.01 0.00 11 1 0.26 0.11 0.15 -0.36 -0.19 -0.26 -0.09 -0.01 -0.02 12 1 -0.26 -0.11 0.15 0.36 0.18 -0.26 -0.03 0.02 -0.02 13 1 0.00 0.00 -0.34 0.00 0.00 0.45 -0.04 -0.04 0.04 4 5 6 A A A Frequencies -- 255.5170 255.6463 285.4095 Red. masses -- 2.5378 2.5385 2.8091 Frc consts -- 0.0976 0.0977 0.1348 IR Inten -- 0.0824 0.0832 0.0186 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.09 0.00 0.00 0.00 0.09 0.17 0.00 0.00 2 6 -0.03 -0.16 0.16 -0.05 0.15 0.04 -0.10 0.06 0.11 3 1 0.06 -0.13 0.37 -0.15 0.12 -0.09 -0.24 0.02 0.04 4 1 -0.15 -0.34 0.01 -0.05 0.23 0.09 -0.25 0.02 0.04 5 1 -0.02 -0.24 0.24 -0.05 0.24 0.08 -0.08 0.19 0.36 6 6 -0.03 -0.14 -0.16 0.05 -0.17 0.03 -0.10 0.06 -0.11 7 1 -0.15 -0.31 -0.02 0.03 -0.26 0.09 -0.25 0.02 -0.04 8 1 0.04 -0.12 -0.35 0.15 -0.14 -0.13 -0.24 0.02 -0.04 9 1 -0.03 -0.21 -0.25 0.05 -0.26 0.06 -0.08 0.20 -0.36 10 6 0.06 0.13 0.01 0.00 0.01 -0.24 -0.10 -0.13 0.00 11 1 0.11 0.11 0.02 0.12 -0.23 -0.34 -0.24 -0.04 0.00 12 1 0.12 0.09 0.02 -0.11 0.24 -0.34 -0.24 -0.04 0.00 13 1 0.05 0.22 0.02 0.00 0.01 -0.36 -0.08 -0.40 0.00 7 8 9 A A A Frequencies -- 623.8721 704.0447 704.2506 Red. masses -- 4.9188 6.1183 6.1134 Frc consts -- 1.1280 1.7868 1.7864 IR Inten -- 2.3485 1.1476 1.1418 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 0.00 0.00 0.00 0.00 0.25 0.00 0.25 0.00 2 6 -0.11 -0.14 -0.25 -0.15 -0.19 -0.29 -0.09 -0.07 -0.19 3 1 -0.16 -0.16 -0.23 -0.18 -0.19 -0.31 -0.01 -0.04 0.04 4 1 -0.16 -0.12 -0.26 -0.09 -0.03 -0.17 -0.15 -0.18 -0.27 5 1 -0.09 -0.05 -0.08 -0.14 -0.08 -0.20 -0.08 -0.11 -0.08 6 6 -0.11 -0.14 0.25 0.15 0.19 -0.29 -0.09 -0.07 0.19 7 1 -0.16 -0.12 0.26 0.10 0.03 -0.18 -0.15 -0.18 0.27 8 1 -0.16 -0.16 0.23 0.18 0.19 -0.31 -0.01 -0.04 -0.05 9 1 -0.09 -0.05 0.08 0.14 0.08 -0.21 -0.08 -0.11 0.08 10 6 -0.11 0.29 0.00 0.00 0.00 0.04 0.18 -0.40 0.00 11 1 -0.16 0.28 -0.02 0.08 -0.20 -0.05 0.16 -0.31 0.04 12 1 -0.16 0.28 0.02 -0.08 0.20 -0.05 0.16 -0.31 -0.04 13 1 -0.09 0.09 0.00 0.00 0.00 -0.06 0.17 -0.25 0.00 10 11 12 A A A Frequencies -- 917.7971 958.2067 958.3941 Red. masses -- 1.1572 1.1710 1.1710 Frc consts -- 0.5743 0.6335 0.6337 IR Inten -- 0.0000 1.1079 1.1150 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 2 6 0.00 -0.06 0.03 0.04 -0.03 0.00 0.07 0.00 -0.03 3 1 -0.12 -0.09 -0.35 -0.21 -0.11 -0.21 -0.21 -0.09 -0.02 4 1 0.12 0.26 0.26 -0.09 0.09 0.02 -0.28 -0.10 -0.22 5 1 0.00 0.15 -0.09 0.07 0.22 0.22 0.12 0.20 0.45 6 6 0.00 0.06 0.03 0.04 -0.03 0.00 -0.07 0.00 -0.03 7 1 -0.12 -0.26 0.26 -0.08 0.09 -0.03 0.28 0.10 -0.22 8 1 0.12 0.09 -0.35 -0.20 -0.11 0.21 0.22 0.10 -0.03 9 1 0.00 -0.15 -0.09 0.07 0.21 -0.19 -0.12 -0.21 0.46 10 6 0.00 0.00 -0.07 -0.08 -0.03 0.00 0.00 0.00 -0.03 11 1 -0.12 0.35 0.10 0.28 -0.17 0.06 -0.07 0.18 0.04 12 1 0.12 -0.35 0.10 0.29 -0.18 -0.06 0.06 -0.17 0.05 13 1 0.00 0.00 0.17 -0.14 0.57 0.00 0.00 -0.01 0.10 13 14 15 A A A Frequencies -- 1071.2586 1071.2693 1076.4431 Red. masses -- 1.3302 1.3299 1.3693 Frc consts -- 0.8994 0.8992 0.9348 IR Inten -- 11.2660 11.2549 11.9167 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.04 0.00 0.00 0.00 0.04 -0.06 0.00 0.00 2 6 0.02 0.09 -0.06 -0.04 0.04 -0.02 0.08 -0.02 -0.03 3 1 0.09 0.11 0.40 0.15 0.11 0.23 -0.22 -0.11 -0.08 4 1 -0.17 -0.30 -0.35 0.04 -0.12 -0.07 -0.22 -0.02 -0.14 5 1 0.03 -0.15 0.19 -0.06 -0.19 -0.14 0.12 0.21 0.36 6 6 0.03 0.08 0.05 0.04 -0.06 -0.03 0.08 -0.02 0.03 7 1 -0.17 -0.27 0.33 0.00 0.18 -0.15 -0.22 -0.02 0.14 8 1 0.05 0.08 -0.34 -0.17 -0.13 0.31 -0.22 -0.12 0.08 9 1 0.04 -0.10 -0.22 0.06 0.22 -0.09 0.12 0.21 -0.36 10 6 -0.05 -0.01 -0.01 0.01 0.00 -0.12 0.08 0.03 0.00 11 1 0.09 -0.02 0.04 -0.15 0.47 0.10 -0.22 0.13 -0.06 12 1 0.12 -0.12 -0.01 0.13 -0.46 0.11 -0.22 0.13 0.06 13 1 -0.07 0.23 0.03 0.01 -0.03 0.24 0.12 -0.42 0.00 16 17 18 A A A Frequencies -- 1371.0820 1371.0920 1408.0489 Red. masses -- 1.1458 1.1459 1.1500 Frc consts -- 1.2691 1.2692 1.3434 IR Inten -- 0.5068 0.4964 1.7669 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.07 0.01 0.01 0.02 -0.03 -0.03 -0.05 3 1 0.23 0.05 0.40 -0.07 -0.01 -0.10 0.17 0.04 0.29 4 1 0.24 0.32 0.25 -0.05 -0.08 -0.06 0.17 0.23 0.18 5 1 0.02 0.21 0.38 -0.01 -0.07 -0.09 0.01 0.16 0.27 6 6 0.02 0.03 -0.05 0.03 0.03 -0.05 -0.03 -0.03 0.05 7 1 -0.18 -0.23 0.18 -0.16 -0.23 0.18 0.17 0.23 -0.18 8 1 -0.16 -0.04 0.29 -0.18 -0.04 0.29 0.17 0.04 -0.29 9 1 -0.02 -0.14 0.28 -0.02 -0.17 0.27 0.01 0.16 -0.27 10 6 0.01 -0.02 0.00 -0.03 0.08 0.00 -0.03 0.06 0.00 11 1 -0.05 0.10 0.04 0.24 -0.37 -0.15 0.17 -0.27 -0.11 12 1 -0.08 0.10 -0.04 0.23 -0.37 0.15 0.17 -0.27 0.11 13 1 -0.01 0.12 0.02 0.02 -0.43 0.01 0.01 -0.31 0.00 19 20 21 A A A Frequencies -- 1451.6507 1464.3974 1464.4062 Red. masses -- 1.0515 1.0479 1.0479 Frc consts -- 1.3056 1.3240 1.3241 IR Inten -- 0.0002 9.9385 10.0778 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 0.00 0.03 -0.02 0.03 0.00 -0.01 -0.03 0.01 0.01 3 1 -0.27 -0.07 -0.03 -0.27 -0.10 0.28 0.20 0.08 -0.28 4 1 0.27 0.00 0.07 -0.21 0.29 0.07 0.26 -0.28 -0.05 5 1 0.00 -0.37 0.21 0.00 -0.15 -0.17 0.00 0.07 0.21 6 6 0.00 -0.03 -0.02 0.01 0.00 0.01 0.05 -0.01 0.01 7 1 -0.27 0.00 0.07 -0.04 0.10 -0.04 -0.33 0.39 -0.08 8 1 0.27 0.07 -0.04 -0.12 -0.04 -0.09 -0.31 -0.12 -0.38 9 1 0.00 0.37 0.21 0.00 -0.10 0.03 0.00 -0.14 0.27 10 6 0.00 0.00 0.04 -0.04 -0.01 0.00 -0.01 0.00 0.00 11 1 -0.27 0.06 -0.04 0.30 0.27 0.29 0.13 0.06 0.09 12 1 0.27 -0.06 -0.04 0.33 0.26 -0.30 0.05 0.09 -0.08 13 1 0.00 0.00 -0.42 0.00 -0.30 -0.02 0.00 -0.09 0.07 22 23 24 A A A Frequencies -- 1472.5843 1472.7298 1484.8825 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3353 1.3551 IR Inten -- 25.0347 24.9835 42.1001 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 2 6 0.00 0.03 -0.02 -0.01 -0.02 0.01 0.03 0.00 -0.01 3 1 -0.31 -0.08 -0.07 0.23 0.07 0.01 -0.23 -0.09 0.28 4 1 0.35 -0.01 0.10 -0.14 -0.03 -0.06 -0.23 0.29 0.06 5 1 0.00 -0.43 0.27 -0.01 0.26 -0.11 0.00 -0.12 -0.21 6 6 0.00 0.03 0.02 0.01 0.02 0.01 0.03 0.00 0.01 7 1 0.35 -0.01 -0.10 0.15 0.03 -0.06 -0.23 0.29 -0.06 8 1 -0.30 -0.08 0.07 -0.23 -0.07 0.01 -0.23 -0.09 -0.28 9 1 0.00 -0.42 -0.27 0.01 -0.27 -0.12 0.00 -0.12 0.21 10 6 0.01 0.00 0.00 0.00 0.00 0.05 0.03 0.01 0.00 11 1 -0.05 -0.02 -0.03 -0.38 0.11 -0.05 -0.23 -0.20 -0.22 12 1 -0.05 -0.02 0.03 0.38 -0.11 -0.05 -0.23 -0.20 0.22 13 1 0.01 0.04 0.01 0.00 0.00 -0.58 0.00 0.23 0.00 25 26 27 A A A Frequencies -- 3073.6096 3074.6843 3074.8200 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7254 5.7289 5.7294 IR Inten -- 0.4355 3.0724 3.0600 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 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 3 1 0.11 -0.32 0.00 -0.13 0.38 0.00 -0.06 0.18 0.00 4 1 0.11 0.16 -0.28 -0.13 -0.19 0.32 -0.07 -0.10 0.16 5 1 -0.38 0.02 0.04 0.43 -0.02 -0.04 0.21 -0.01 -0.02 6 6 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 7 1 0.11 0.17 0.28 0.13 0.19 0.32 -0.06 -0.09 -0.16 8 1 0.11 -0.33 0.00 0.13 -0.38 0.00 -0.06 0.17 0.00 9 1 -0.38 0.02 -0.04 -0.43 0.02 -0.04 0.20 -0.01 0.02 10 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 11 1 0.09 0.13 -0.22 0.00 0.00 0.00 0.16 0.23 -0.40 12 1 0.09 0.13 0.22 0.00 -0.01 -0.01 0.16 0.23 0.40 13 1 -0.30 -0.03 0.00 0.01 0.00 0.00 -0.53 -0.06 0.00 28 29 30 A A A Frequencies -- 3183.5270 3184.5863 3184.6450 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6052 6.6225 6.6227 IR Inten -- 0.0231 8.2621 8.3926 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 0.00 0.05 -0.03 0.00 -0.04 0.02 0.00 -0.06 0.03 3 1 0.13 -0.37 -0.01 -0.10 0.29 0.00 -0.17 0.47 0.01 4 1 -0.13 -0.18 0.32 0.10 0.14 -0.25 0.16 0.23 -0.41 5 1 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 -0.05 -0.03 0.00 0.04 0.02 0.00 -0.06 -0.03 7 1 0.13 0.18 0.32 -0.10 -0.14 -0.26 0.16 0.23 0.41 8 1 -0.13 0.37 -0.01 0.10 -0.29 0.00 -0.17 0.47 -0.01 9 1 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.00 11 1 0.14 0.21 -0.35 0.18 0.27 -0.45 0.00 0.00 0.00 12 1 -0.14 -0.21 -0.35 -0.18 -0.27 -0.45 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 3186.5453 3187.3795 3187.6255 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6438 6.6464 6.6476 IR Inten -- 3.0137 1.9996 1.9584 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 0.06 -0.01 -0.02 -0.06 0.01 0.03 -0.03 0.01 0.01 3 1 -0.08 0.26 0.00 0.09 -0.29 0.00 0.04 -0.13 0.00 4 1 -0.08 -0.14 0.23 0.09 0.15 -0.26 0.04 0.06 -0.10 5 1 -0.50 0.02 0.04 0.55 -0.03 -0.05 0.23 -0.01 -0.02 6 6 0.06 -0.01 0.02 0.06 -0.01 0.02 -0.03 0.01 -0.01 7 1 -0.09 -0.14 -0.23 -0.09 -0.15 -0.25 0.03 0.06 0.10 8 1 -0.08 0.27 0.00 -0.09 0.28 0.00 0.04 -0.12 0.00 9 1 -0.50 0.02 -0.04 -0.55 0.03 -0.05 0.22 -0.01 0.02 10 6 0.04 0.02 0.00 0.00 0.00 0.00 0.08 0.04 0.00 11 1 -0.05 -0.08 0.15 0.00 0.01 -0.01 -0.12 -0.18 0.33 12 1 -0.05 -0.08 -0.15 0.00 0.00 0.00 -0.12 -0.18 -0.33 13 1 -0.32 -0.03 0.00 0.01 0.00 0.00 -0.71 -0.07 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 -- 305.49422 305.51946 492.16808 X 0.00071 -0.00095 1.00000 Y 0.11474 0.99340 0.00087 Z 0.99340 -0.11474 -0.00081 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28352 0.28350 0.17598 Rotational constants (GHZ): 5.90761 5.90712 3.66692 Zero-point vibrational energy 303503.0 (Joules/Mol) 72.53896 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.07 287.19 287.38 367.63 367.82 (Kelvin) 410.64 897.61 1012.96 1013.26 1320.50 1378.64 1378.91 1541.30 1541.32 1548.76 1972.68 1972.69 2025.87 2088.60 2106.94 2106.95 2118.72 2118.93 2136.41 4422.23 4423.78 4423.97 4580.38 4581.90 4581.99 4584.72 4585.92 4586.28 Zero-point correction= 0.115598 (Hartree/Particle) Thermal correction to Energy= 0.122219 Thermal correction to Enthalpy= 0.123163 Thermal correction to Gibbs Free Energy= 0.086261 Sum of electronic and zero-point Energies= -517.567675 Sum of electronic and thermal Energies= -517.561054 Sum of electronic and thermal Enthalpies= -517.560110 Sum of electronic and thermal Free Energies= -517.597013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.694 22.441 77.668 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.916 16.479 13.395 Vibration 1 0.622 1.889 2.526 Vibration 2 0.638 1.840 2.137 Vibration 3 0.638 1.840 2.136 Vibration 4 0.666 1.753 1.692 Vibration 5 0.666 1.753 1.691 Vibration 6 0.683 1.701 1.501 Q Log10(Q) Ln(Q) Total Bot 0.210364D-39 -39.677028 -91.359733 Total V=0 0.312131D+14 13.494338 31.071860 Vib (Bot) 0.103157D-51 -51.986503 -119.703346 Vib (Bot) 1 0.124723D+01 0.095948 0.220929 Vib (Bot) 2 0.999082D+00 -0.000399 -0.000919 Vib (Bot) 3 0.998385D+00 -0.000702 -0.001617 Vib (Bot) 4 0.761816D+00 -0.118150 -0.272050 Vib (Bot) 5 0.761383D+00 -0.118397 -0.272619 Vib (Bot) 6 0.671698D+00 -0.172826 -0.397946 Vib (V=0) 0.153060D+02 1.184863 2.728247 Vib (V=0) 1 0.184372D+01 0.265696 0.611788 Vib (V=0) 2 0.161721D+01 0.208767 0.480704 Vib (V=0) 3 0.161659D+01 0.208600 0.480319 Vib (V=0) 4 0.141124D+01 0.149602 0.344471 Vib (V=0) 5 0.141088D+01 0.149490 0.344214 Vib (V=0) 6 0.133736D+01 0.126250 0.290700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767227D+05 4.884924 11.247953 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037019 0.000057517 -0.000000181 2 6 0.000006444 -0.000022662 -0.000020894 3 1 0.000009112 0.000004352 -0.000025835 4 1 0.000000364 -0.000009438 0.000016761 5 1 -0.000019627 0.000011127 0.000024373 6 6 0.000005756 -0.000021610 0.000020127 7 1 0.000000143 -0.000009130 -0.000017082 8 1 0.000010106 0.000004396 0.000025712 9 1 -0.000021539 0.000011391 -0.000023554 10 6 0.000030095 -0.000034786 -0.000000517 11 1 -0.000006773 0.000017616 0.000015212 12 1 -0.000006347 0.000017007 -0.000014836 13 1 0.000029284 -0.000025780 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057517 RMS 0.000020192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00165 0.00166 0.00642 0.00643 Eigenvalues --- 0.00997 0.04579 0.04910 0.04968 0.04971 Eigenvalues --- 0.06155 0.06155 0.10054 0.10104 0.10194 Eigenvalues --- 0.10196 0.10485 0.10487 0.14575 0.14577 Eigenvalues --- 0.17286 0.26022 0.29064 0.29076 0.53302 Eigenvalues --- 0.55083 0.55103 0.74673 0.76430 0.76434 Eigenvalues --- 0.86382 0.88771 0.88780 Angle between quadratic step and forces= 76.84 degrees. Linear search not attempted -- first point. TrRot= 0.000198 -0.000177 -0.000003 0.000045 0.000001 0.000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.93865 -0.00004 0.00000 0.00040 0.00049 -0.93816 Y1 1.17292 0.00006 0.00000 -0.00046 -0.00072 1.17220 Z1 0.00019 0.00000 0.00000 -0.00001 -0.00002 0.00018 X2 0.54907 0.00001 0.00000 -0.00052 -0.00057 0.54850 Y2 2.72620 -0.00002 0.00000 0.00012 0.00000 2.72619 Z2 2.69053 -0.00002 0.00000 0.00001 0.00000 2.69053 X3 -0.11514 0.00001 0.00000 0.00208 0.00186 -0.11328 Y3 4.67898 0.00000 0.00000 0.00106 0.00087 4.67985 Z3 2.71417 -0.00003 0.00000 -0.00324 -0.00324 2.71093 X4 -0.10239 0.00000 0.00000 -0.00384 -0.00379 -0.10619 Y4 1.75931 -0.00001 0.00000 0.00289 0.00270 1.76202 Z4 4.39219 0.00002 0.00000 0.00036 0.00036 4.39255 X5 2.60354 -0.00002 0.00000 -0.00045 -0.00049 2.60304 Y5 2.64243 0.00001 0.00000 -0.00245 -0.00239 2.64004 Z5 2.52937 0.00002 0.00000 0.00290 0.00289 2.53226 X6 0.54469 0.00001 0.00000 -0.00056 -0.00061 0.54408 Y6 2.72934 -0.00002 0.00000 0.00014 0.00001 2.72935 Z6 -2.69075 0.00002 0.00000 -0.00004 -0.00005 -2.69079 X7 -0.10938 0.00000 0.00000 -0.00402 -0.00398 -0.11336 Y7 1.76430 -0.00001 0.00000 0.00303 0.00284 1.76714 Z7 -4.39246 -0.00002 0.00000 -0.00041 -0.00041 -4.39287 X8 -0.11973 0.00001 0.00000 0.00218 0.00195 -0.11778 Y8 4.68209 0.00000 0.00000 0.00112 0.00093 4.68302 Z8 -2.71116 0.00003 0.00000 0.00332 0.00332 -2.70784 X9 2.59942 -0.00002 0.00000 -0.00050 -0.00054 2.59888 Y9 2.64558 0.00001 0.00000 -0.00256 -0.00250 2.64307 Z9 -2.53294 -0.00002 0.00000 -0.00303 -0.00303 -2.53598 X10 0.55100 0.00003 0.00000 0.00108 0.00145 0.55245 Y10 -1.93230 -0.00003 0.00000 -0.00041 -0.00054 -1.93283 Z10 -0.00289 0.00000 0.00000 0.00003 0.00003 -0.00286 X11 -0.10438 -0.00001 0.00000 0.00073 0.00120 -0.10318 Y11 -2.92748 0.00002 0.00000 -0.00014 -0.00033 -2.92781 Z11 1.68090 0.00002 0.00000 0.00007 0.00007 1.68097 X12 -0.10743 -0.00001 0.00000 0.00105 0.00151 -0.10592 Y12 -2.92555 0.00002 0.00000 -0.00010 -0.00028 -2.92583 Z12 -1.68663 -0.00001 0.00000 -0.00016 -0.00016 -1.68679 X13 2.60525 0.00003 0.00000 0.00117 0.00152 2.60677 Y13 -1.74956 -0.00003 0.00000 -0.00066 -0.00060 -1.75015 Z13 -0.00466 0.00000 0.00000 0.00024 0.00023 -0.00443 Item Value Threshold Converged? 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VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 8 minutes 49.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:43:00 2014.