Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88674/Gau-24616.inp" -scrdir="/home/scan-user-1/run/88674/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24617. 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-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6614196.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=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 -1.07994 1.24005 0.2654 H -0.75227 2.22139 -0.08253 H -2.09683 1.05161 -0.08379 H -1.01818 1.16776 1.35264 C -0.53466 -1.55492 0.26522 H -1.54839 -1.76152 -0.08296 H 0.13686 -2.34139 -0.08399 H -0.50344 -1.46562 1.35262 C 1.61427 0.31453 0.26547 H 2.30056 -0.45967 -0.08263 H 1.95978 1.28962 -0.08286 H 1.52077 0.29641 1.35253 S 0.0002 0.00022 -0.52097 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 -1.079937 1.240053 0.265403 2 1 0 -0.752266 2.221393 -0.082528 3 1 0 -2.096827 1.051608 -0.083793 4 1 0 -1.018181 1.167757 1.352639 5 6 0 -0.534663 -1.554924 0.265219 6 1 0 -1.548393 -1.761520 -0.082959 7 1 0 0.136857 -2.341385 -0.083989 8 1 0 -0.503441 -1.465624 1.352620 9 6 0 1.614265 0.314533 0.265470 10 1 0 2.300555 -0.459671 -0.082631 11 1 0 1.959775 1.289618 -0.082861 12 1 0 1.520767 0.296409 1.352529 13 16 0 0.000198 0.000215 -0.520974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091537 0.000000 3 H 1.091565 1.782202 0.000000 4 H 1.091386 1.800157 1.800085 0.000000 5 C 2.847669 3.798532 3.058786 2.971408 0.000000 6 H 3.057817 4.061701 2.866090 3.304955 1.091585 7 H 3.798600 4.648600 4.062234 3.963848 1.091516 8 H 2.972386 3.964298 3.307358 2.683217 1.091508 9 C 2.848739 3.059034 3.799667 2.973163 2.848291 10 H 3.799726 4.062982 4.649832 3.965165 3.059255 11 H 3.059999 2.867642 4.063578 3.308131 3.799316 12 H 2.972536 3.306302 3.964887 2.684307 2.972284 13 S 1.822712 2.385806 2.386225 2.431188 1.822809 6 7 8 9 10 6 H 0.000000 7 H 1.782221 0.000000 8 H 1.800102 1.800218 0.000000 9 C 3.799185 3.059208 2.972462 0.000000 10 H 4.063153 2.867479 3.306702 1.091586 0.000000 11 H 4.649375 4.062907 3.964770 1.091560 1.782174 12 H 3.964271 3.307075 2.683687 1.091223 1.799836 13 S 2.386148 2.385943 2.431602 1.822773 2.386479 11 12 13 11 H 0.000000 12 H 1.799871 0.000000 13 S 2.386304 2.431023 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080058 -1.239948 0.265403 2 1 0 0.752483 -2.221320 -0.082528 3 1 0 2.096930 -1.051404 -0.083793 4 1 0 1.018295 -1.167658 1.352639 5 6 0 0.534512 1.554976 0.265219 6 1 0 1.548221 1.761671 -0.082959 7 1 0 -0.137085 2.341372 -0.083989 8 1 0 0.503298 1.465673 1.352620 9 6 0 -1.614234 -0.314690 0.265470 10 1 0 -2.300600 0.459447 -0.082631 11 1 0 -1.959649 -1.289809 -0.082861 12 1 0 -1.520738 -0.296557 1.352529 13 16 0 -0.000198 -0.000215 -0.520974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9084018 5.9043996 3.6653985 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9289581665 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960550. 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) = -517.683266352 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 2.75D+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 6.44D-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= 1.01D-07 6.91D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.32D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.85D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16706 -10.41827 -10.41827 -10.41826 -8.22558 Alpha occ. eigenvalues -- -6.18819 -6.18819 -6.18207 -1.06901 -0.92095 Alpha occ. eigenvalues -- -0.92089 -0.81207 -0.66849 -0.66215 -0.66213 Alpha occ. eigenvalues -- -0.62224 -0.62218 -0.60271 -0.58067 -0.58055 Alpha occ. eigenvalues -- -0.51508 Alpha virt. eigenvalues -- -0.17632 -0.17617 -0.13434 -0.09934 -0.05807 Alpha virt. eigenvalues -- -0.05805 -0.05749 -0.02778 -0.02774 -0.00496 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16090 0.17615 0.17623 Alpha virt. eigenvalues -- 0.23365 0.23368 0.25264 0.37264 0.39644 Alpha virt. eigenvalues -- 0.39648 0.45541 0.48789 0.48791 0.56395 Alpha virt. eigenvalues -- 0.58584 0.59308 0.59316 0.65038 0.65043 Alpha virt. eigenvalues -- 0.65522 0.66943 0.71065 0.71066 0.71727 Alpha virt. eigenvalues -- 0.71731 0.71844 0.80385 0.80389 1.09283 Alpha virt. eigenvalues -- 1.10779 1.10803 1.21617 1.24088 1.24093 Alpha virt. eigenvalues -- 1.31730 1.31735 1.39909 1.74934 1.81890 Alpha virt. eigenvalues -- 1.81895 1.82555 1.82575 1.84382 1.84392 Alpha virt. eigenvalues -- 1.87301 1.87317 1.89734 1.91305 1.91313 Alpha virt. eigenvalues -- 2.14997 2.15003 2.15227 2.15338 2.16393 Alpha virt. eigenvalues -- 2.16397 2.38453 2.42210 2.42233 2.59530 Alpha virt. eigenvalues -- 2.59533 2.62135 2.63307 2.63883 2.63893 Alpha virt. eigenvalues -- 2.93737 2.99013 2.99022 3.18699 3.20244 Alpha virt. eigenvalues -- 3.20255 3.21847 3.22605 3.22623 3.70234 Alpha virt. eigenvalues -- 4.20635 4.23990 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162827 0.381893 0.381905 0.376172 -0.030114 -0.000573 2 H 0.381893 0.462133 -0.014788 -0.018441 0.002101 0.000001 3 H 0.381905 -0.014788 0.462020 -0.018456 -0.000573 0.001496 4 H 0.376172 -0.018441 -0.018456 0.492216 -0.004100 -0.000283 5 C -0.030114 0.002101 -0.000573 -0.004100 5.162821 0.381883 6 H -0.000573 0.000001 0.001496 -0.000283 0.381883 0.462138 7 H 0.002100 -0.000053 0.000001 0.000005 0.381908 -0.014788 8 H -0.004095 0.000005 -0.000282 0.004020 0.376170 -0.018463 9 C -0.030056 -0.000571 0.002095 -0.004090 -0.030081 0.002097 10 H 0.002095 0.000001 -0.000052 0.000005 -0.000572 0.000001 11 H -0.000571 0.001493 0.000001 -0.000282 0.002097 -0.000052 12 H -0.004093 -0.000283 0.000005 0.004014 -0.004095 0.000005 13 S 0.250566 -0.030622 -0.030577 -0.032211 0.250574 -0.030596 7 8 9 10 11 12 1 C 0.002100 -0.004095 -0.030056 0.002095 -0.000571 -0.004093 2 H -0.000053 0.000005 -0.000571 0.000001 0.001493 -0.000283 3 H 0.000001 -0.000282 0.002095 -0.000052 0.000001 0.000005 4 H 0.000005 0.004020 -0.004090 0.000005 -0.000282 0.004014 5 C 0.381908 0.376170 -0.030081 -0.000572 0.002097 -0.004095 6 H -0.014788 -0.018463 0.002097 0.000001 -0.000052 0.000005 7 H 0.462111 -0.018446 -0.000569 0.001492 0.000000 -0.000283 8 H -0.018446 0.492221 -0.004096 -0.000282 0.000005 0.004017 9 C -0.000569 -0.004096 5.162854 0.381888 0.381896 0.376165 10 H 0.001492 -0.000282 0.381888 0.462023 -0.014790 -0.018461 11 H 0.000000 0.000005 0.381896 -0.014790 0.462037 -0.018453 12 H -0.000283 0.004017 0.376165 -0.018461 -0.018453 0.492230 13 S -0.030617 -0.032194 0.250602 -0.030560 -0.030573 -0.032209 13 1 C 0.250566 2 H -0.030622 3 H -0.030577 4 H -0.032211 5 C 0.250574 6 H -0.030596 7 H -0.030617 8 H -0.032194 9 C 0.250602 10 H -0.030560 11 H -0.030573 12 H -0.032209 13 S 14.971516 Mulliken charges: 1 1 C -0.488057 2 H 0.217131 3 H 0.217205 4 H 0.201433 5 C -0.488018 6 H 0.217135 7 H 0.217136 8 H 0.201422 9 C -0.488135 10 H 0.217213 11 H 0.217193 12 H 0.201440 13 S 0.556901 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147711 5 C 0.147675 9 C 0.147712 13 S 0.556901 APT charges: 1 1 C -0.005530 2 H 0.082532 3 H 0.082615 4 H 0.044504 5 C -0.005393 6 H 0.082506 7 H 0.082512 8 H 0.044486 9 C -0.005709 10 H 0.082644 11 H 0.082627 12 H 0.044477 13 S 0.387730 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204121 5 C 0.204110 9 C 0.204038 13 S 0.387730 Electronic spatial extent (au): = 414.0223 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0003 Z= 0.9654 Tot= 0.9654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8822 YY= -22.8937 ZZ= -30.6376 XY= 0.0001 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5890 YY= 2.5775 ZZ= -5.1665 XY= 0.0001 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5270 YYY= 1.6406 ZZZ= 5.4654 XYY= 2.5157 XXY= -1.6470 XXZ= -0.7825 XZZ= 0.0026 YZZ= 0.0032 YYZ= -0.7853 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2880 YYYY= -194.2191 ZZZZ= -76.3661 XXXY= -0.0039 XXXZ= -2.1719 YYYX= 0.0060 YYYZ= 1.4053 ZZZX= 0.0032 ZZZY= 0.0043 XXYY= -64.7529 XXZZ= -50.5318 YYZZ= -50.5062 XXYZ= -1.4086 YYXZ= 2.1659 ZZXY= -0.0014 N-N= 1.859289581665D+02 E-N=-1.583482484545D+03 KE= 5.151293374339D+02 Exact polarizability: 52.259 0.001 52.238 0.003 0.003 39.243 Approx polarizability: 72.329 0.000 72.294 0.007 0.007 57.975 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 --- -26.7862 -0.0042 -0.0019 -0.0017 6.3790 11.6698 Low frequencies --- 158.7323 193.5518 200.7451 Diagonal vibrational polarizability: 0.9120315 0.9138501 0.9924905 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 158.5743 193.5262 200.7134 Red. masses -- 1.0182 1.0385 1.0396 Frc consts -- 0.0151 0.0229 0.0247 IR Inten -- 0.0006 0.0597 0.0592 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.02 2 1 -0.18 -0.01 0.25 -0.22 -0.02 0.21 0.23 0.03 -0.29 3 1 -0.04 -0.18 -0.25 -0.05 -0.21 -0.31 0.05 0.23 0.23 4 1 0.25 0.21 0.00 0.27 0.18 -0.03 -0.24 -0.22 -0.02 5 6 -0.02 0.01 0.00 0.00 0.00 0.04 0.01 0.00 -0.01 6 1 0.09 -0.14 0.23 0.07 -0.09 0.20 0.18 -0.25 0.33 7 1 0.16 0.05 -0.24 0.12 0.04 -0.10 0.29 0.09 -0.36 8 1 -0.30 0.11 0.00 -0.19 0.03 0.03 -0.40 0.14 -0.01 9 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 10 1 0.10 0.21 0.30 -0.12 -0.25 -0.34 -0.03 -0.05 0.01 11 1 -0.17 0.15 -0.30 0.20 -0.19 0.32 0.03 -0.04 0.11 12 1 0.07 -0.38 0.00 -0.09 0.40 -0.01 0.04 0.07 0.04 13 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 4 5 6 A A A Frequencies -- 253.7407 254.0389 284.6942 Red. masses -- 2.5343 2.5339 2.7937 Frc consts -- 0.0961 0.0963 0.1334 IR Inten -- 0.0743 0.0817 0.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.05 -0.04 0.06 0.16 0.04 -0.07 0.12 0.11 2 1 0.37 -0.01 -0.01 0.20 0.08 0.14 -0.01 0.03 0.30 3 1 0.12 0.27 -0.15 0.01 0.29 -0.02 -0.02 0.05 0.20 4 1 0.30 0.05 -0.04 0.10 0.26 0.03 -0.21 0.36 0.08 5 6 -0.08 -0.10 0.05 0.22 -0.08 0.00 -0.03 -0.14 0.11 6 1 -0.08 -0.03 0.10 0.23 -0.34 -0.11 0.00 -0.06 0.23 7 1 -0.11 -0.11 0.08 0.38 0.10 0.11 0.00 -0.04 0.28 8 1 -0.10 -0.16 0.05 0.34 -0.11 0.00 -0.09 -0.41 0.09 9 6 -0.09 0.21 -0.03 -0.11 -0.11 -0.07 0.11 0.03 0.09 10 1 0.12 0.35 -0.15 -0.15 -0.15 -0.09 0.03 0.02 0.23 11 1 -0.32 0.27 0.04 0.01 -0.12 -0.16 0.02 0.01 0.23 12 1 -0.16 0.31 -0.02 -0.21 -0.17 -0.06 0.37 0.08 0.07 13 16 -0.01 -0.09 0.01 -0.09 0.02 0.02 -0.01 0.00 -0.17 7 8 9 A A A Frequencies -- 623.5161 703.9493 704.1700 Red. masses -- 4.9195 6.1180 6.1138 Frc consts -- 1.1269 1.7863 1.7862 IR Inten -- 2.3486 1.1375 1.1652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.22 -0.11 0.21 -0.27 0.15 -0.16 0.14 -0.09 2 1 -0.17 0.23 -0.16 0.23 -0.28 0.18 0.05 0.03 -0.02 3 1 -0.20 0.20 -0.16 0.15 -0.08 0.09 -0.20 0.26 -0.15 4 1 -0.06 0.07 -0.09 0.17 -0.14 0.14 -0.05 0.13 -0.09 5 6 -0.09 -0.27 -0.11 -0.03 0.02 0.00 0.13 0.38 0.18 6 1 -0.11 -0.26 -0.16 -0.02 -0.19 -0.08 0.14 0.29 0.16 7 1 -0.07 -0.28 -0.16 0.11 0.18 0.09 0.06 0.30 0.16 8 1 -0.03 -0.09 -0.09 0.06 -0.02 0.00 0.08 0.23 0.17 9 6 0.28 0.06 -0.11 0.34 0.08 -0.16 0.19 0.00 -0.08 10 1 0.28 0.03 -0.16 0.18 -0.02 -0.10 0.31 0.08 -0.15 11 1 0.27 0.08 -0.16 0.36 0.08 -0.18 -0.04 0.05 0.00 12 1 0.09 0.02 -0.09 0.22 0.01 -0.15 0.10 0.07 -0.08 13 16 0.00 0.00 0.16 -0.24 0.08 0.00 -0.08 -0.24 0.00 10 11 12 A A A Frequencies -- 917.0675 957.4056 959.0682 Red. masses -- 1.1572 1.1706 1.1712 Frc consts -- 0.5734 0.6322 0.6347 IR Inten -- 0.0004 1.0615 1.1459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.03 -0.01 -0.07 -0.01 -0.03 -0.04 2 1 0.30 -0.20 0.12 0.00 -0.10 0.22 0.17 -0.17 0.19 3 1 -0.16 0.33 -0.12 0.18 -0.16 0.28 0.00 0.10 0.07 4 1 0.13 0.11 0.00 -0.37 0.35 -0.12 -0.11 0.25 -0.06 5 6 0.06 -0.02 0.00 0.03 -0.01 0.00 -0.01 -0.03 0.08 6 1 0.02 0.36 0.12 0.01 0.17 0.06 -0.11 -0.15 -0.29 7 1 -0.21 -0.30 -0.12 -0.10 -0.16 -0.08 0.00 -0.18 -0.28 8 1 -0.17 0.06 0.00 -0.08 0.06 0.01 0.19 0.53 0.14 9 6 -0.01 0.07 0.00 0.03 -0.01 0.07 -0.01 -0.03 -0.05 10 1 -0.33 -0.16 0.12 0.24 0.02 -0.27 0.04 0.08 0.10 11 1 0.37 -0.03 -0.12 0.04 0.08 -0.20 -0.24 -0.04 0.21 12 1 0.04 -0.17 0.00 -0.48 -0.04 0.12 0.29 0.14 -0.08 13 16 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.02 0.00 13 14 15 A A A Frequencies -- 1070.4819 1071.1750 1076.1706 Red. masses -- 1.3321 1.3318 1.3685 Frc consts -- 0.8994 0.9003 0.9338 IR Inten -- 11.3403 11.2345 11.8704 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.03 0.08 0.06 -0.04 -0.01 0.03 0.08 2 1 -0.24 0.20 -0.14 -0.30 0.18 -0.03 -0.09 0.17 -0.24 3 1 0.09 -0.22 0.02 0.23 -0.37 0.19 -0.10 0.00 -0.20 4 1 -0.01 -0.20 0.05 -0.26 0.00 -0.05 0.25 -0.34 0.12 5 6 0.11 -0.04 0.00 -0.01 0.00 0.04 0.00 -0.03 0.09 6 1 0.06 0.48 0.15 -0.04 -0.09 -0.10 -0.10 -0.07 -0.22 7 1 -0.25 -0.40 -0.13 0.02 -0.02 -0.07 -0.01 -0.18 -0.24 8 1 -0.24 0.06 -0.01 0.08 0.17 0.06 0.13 0.43 0.13 9 6 0.00 -0.05 -0.05 -0.03 0.10 -0.03 0.03 0.01 0.07 10 1 0.11 0.09 0.05 -0.44 -0.17 0.19 0.11 -0.04 -0.19 11 1 -0.27 -0.03 0.17 0.39 -0.04 -0.06 0.13 0.07 -0.21 12 1 0.22 0.15 -0.07 0.18 -0.19 -0.04 -0.37 -0.08 0.11 13 16 -0.04 0.01 0.01 -0.01 -0.04 0.01 -0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 1370.1808 1371.1419 1407.4699 Red. masses -- 1.1457 1.1455 1.1498 Frc consts -- 1.2673 1.2689 1.3420 IR Inten -- 0.4865 0.5046 1.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.03 0.03 -0.04 0.02 -0.04 0.04 -0.03 2 1 -0.29 0.14 -0.18 -0.23 0.12 -0.16 0.26 -0.13 0.16 3 1 -0.10 0.30 -0.19 -0.09 0.25 -0.15 0.10 -0.28 0.18 4 1 -0.24 0.25 -0.02 -0.18 0.22 -0.02 0.21 -0.23 0.01 5 6 0.01 0.01 0.00 -0.03 -0.08 -0.03 -0.02 -0.06 -0.03 6 1 0.00 -0.06 -0.04 -0.02 0.41 0.23 -0.02 0.30 0.17 7 1 -0.04 -0.05 -0.02 0.27 0.31 0.24 0.20 0.22 0.17 8 1 -0.04 -0.05 0.00 0.14 0.42 0.02 0.11 0.30 0.01 9 6 0.08 0.01 -0.03 -0.03 -0.01 0.01 0.06 0.01 -0.03 10 1 -0.33 -0.21 0.23 0.13 0.09 -0.08 -0.24 -0.16 0.17 11 1 -0.38 0.08 0.22 0.15 -0.03 -0.10 -0.28 0.05 0.17 12 1 -0.41 -0.07 0.02 0.16 0.05 -0.01 -0.30 -0.06 0.01 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 -- 1451.3400 1463.7282 1464.6388 Red. masses -- 1.0516 1.0483 1.0479 Frc consts -- 1.3050 1.3233 1.3244 IR Inten -- 0.0117 10.5469 10.3740 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.01 0.01 0.03 -0.01 0.01 0.04 2 1 0.03 -0.08 0.26 0.27 -0.01 -0.19 0.31 0.01 -0.28 3 1 -0.07 0.00 -0.28 -0.04 -0.26 -0.24 -0.03 -0.31 -0.22 4 1 -0.32 -0.27 0.00 -0.16 0.13 0.00 -0.12 0.21 0.00 5 6 -0.03 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.04 6 1 0.06 0.05 0.27 -0.07 0.10 -0.14 0.19 -0.34 0.29 7 1 0.02 -0.07 -0.26 0.11 0.06 -0.06 -0.36 -0.14 0.33 8 1 0.40 -0.13 0.00 -0.09 -0.07 0.00 0.07 0.29 0.00 9 6 0.01 -0.04 0.00 -0.01 0.00 -0.05 0.00 0.00 0.01 10 1 -0.07 0.03 0.27 0.21 0.35 0.33 -0.06 -0.07 -0.04 11 1 0.06 0.05 -0.26 0.32 -0.25 0.33 -0.06 0.06 -0.10 12 1 -0.09 0.41 0.00 -0.31 -0.06 0.00 0.05 0.07 0.00 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 -- 1472.0663 1472.6127 1484.5487 Red. masses -- 1.0449 1.0447 1.0432 Frc consts -- 1.3341 1.3348 1.3546 IR Inten -- 24.6878 24.3837 42.0631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 -0.03 0.00 0.01 0.00 -0.03 2 1 -0.05 0.05 -0.14 -0.03 0.11 -0.34 -0.29 0.00 0.25 3 1 0.07 0.01 0.23 0.09 -0.04 0.32 0.03 0.30 0.21 4 1 0.24 0.16 -0.01 0.38 0.34 0.00 0.13 -0.20 0.00 5 6 0.02 -0.01 0.01 -0.04 0.01 0.00 0.00 0.01 -0.03 6 1 -0.06 -0.03 -0.23 0.07 0.06 0.32 0.14 -0.27 0.22 7 1 0.01 0.06 0.16 0.01 -0.11 -0.33 -0.28 -0.12 0.25 8 1 -0.29 0.07 0.00 0.47 -0.17 0.00 0.06 0.24 0.00 9 6 0.01 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 10 1 -0.11 0.04 0.39 0.02 0.04 0.06 0.15 0.24 0.21 11 1 0.10 0.07 -0.37 0.03 -0.03 0.05 0.23 -0.17 0.22 12 1 -0.12 0.57 0.00 -0.04 0.00 -0.01 -0.22 -0.05 0.00 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 -- 3073.8796 3075.0796 3075.8705 Red. masses -- 1.0286 1.0286 1.0285 Frc consts -- 5.7265 5.7305 5.7330 IR Inten -- 0.8710 2.8570 2.8410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.01 0.01 0.00 2 1 -0.08 -0.23 -0.09 -0.15 -0.42 -0.15 -0.04 -0.12 -0.04 3 1 0.24 0.05 -0.08 0.44 0.09 -0.16 0.12 0.02 -0.04 4 1 -0.02 0.02 0.29 -0.04 0.04 0.52 -0.01 0.01 0.14 5 6 -0.01 -0.03 -0.02 0.01 0.02 0.01 0.00 -0.01 0.00 6 1 0.44 0.08 -0.15 -0.27 -0.05 0.09 0.08 0.01 -0.03 7 1 -0.29 0.33 -0.15 0.17 -0.20 0.09 -0.06 0.07 -0.03 8 1 -0.02 -0.05 0.52 0.01 0.03 -0.31 0.00 -0.01 0.09 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.02 10 1 -0.09 0.10 -0.05 -0.05 0.05 -0.03 0.33 -0.39 0.18 11 1 -0.04 -0.13 -0.05 -0.02 -0.06 -0.02 0.16 0.48 0.18 12 1 0.01 0.00 0.15 0.01 0.00 0.08 -0.06 -0.01 -0.58 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 -- 3184.2489 3185.2089 3185.4150 Red. masses -- 1.1062 1.1084 1.1083 Frc consts -- 6.6083 6.6258 6.6256 IR Inten -- 0.0524 7.9188 8.7148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.05 -0.04 0.00 2 1 0.11 0.34 0.12 -0.10 -0.31 -0.11 0.14 0.41 0.15 3 1 0.37 0.07 -0.13 -0.32 -0.06 0.11 0.46 0.08 -0.16 4 1 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.01 -0.02 5 6 0.05 -0.02 0.00 -0.04 0.01 0.01 -0.07 0.02 0.01 6 1 -0.38 -0.08 0.13 0.27 0.05 -0.10 0.51 0.10 -0.18 7 1 -0.23 0.27 -0.12 0.15 -0.18 0.08 0.29 -0.34 0.16 8 1 0.01 -0.01 0.04 0.00 0.01 -0.06 -0.01 0.01 -0.06 9 6 -0.01 0.06 0.00 -0.01 0.07 0.00 0.00 0.01 0.00 10 1 0.27 -0.31 0.14 0.34 -0.38 0.18 0.03 -0.03 0.01 11 1 -0.14 -0.39 -0.14 -0.18 -0.50 -0.18 -0.01 -0.03 -0.01 12 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3186.6152 3187.8727 3188.9542 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6437 6.6485 6.6532 IR Inten -- 2.7304 2.2948 1.9393 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.03 -0.08 0.00 -0.01 -0.02 2 1 0.05 0.12 0.04 0.14 0.39 0.13 0.03 0.08 0.03 3 1 -0.12 -0.03 0.04 -0.35 -0.07 0.11 -0.07 -0.01 0.02 4 1 -0.01 0.02 0.24 -0.05 0.06 0.73 -0.01 0.01 0.14 5 6 0.00 0.04 -0.08 0.00 -0.01 0.03 0.00 0.00 -0.01 6 1 -0.32 -0.06 0.10 0.11 0.02 -0.03 -0.04 -0.01 0.01 7 1 0.31 -0.34 0.15 -0.10 0.12 -0.05 0.03 -0.03 0.01 8 1 -0.02 -0.07 0.72 0.01 0.03 -0.25 0.00 -0.01 0.08 9 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.01 0.09 10 1 0.06 -0.07 0.03 0.04 -0.04 0.02 -0.26 0.31 -0.13 11 1 0.01 0.04 0.01 0.02 0.06 0.02 -0.12 -0.37 -0.12 12 1 0.01 0.00 0.11 0.01 0.00 0.11 -0.08 -0.01 -0.77 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.45336 305.66041 492.37244 X 0.99997 0.00808 -0.00002 Y -0.00808 0.99997 -0.00001 Z 0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28356 0.28337 0.17591 Rotational constants (GHZ): 5.90840 5.90440 3.66540 Zero-point vibrational energy 303427.8 (Joules/Mol) 72.52098 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 228.15 278.44 288.78 365.08 365.50 (Kelvin) 409.61 897.10 1012.82 1013.14 1319.45 1377.49 1379.88 1540.18 1541.18 1548.37 1971.38 1972.76 2025.03 2088.15 2105.98 2107.29 2117.97 2118.76 2135.93 4422.62 4424.35 4425.49 4581.42 4582.80 4583.10 4584.82 4586.63 4588.19 Zero-point correction= 0.115570 (Hartree/Particle) Thermal correction to Energy= 0.122211 Thermal correction to Enthalpy= 0.123155 Thermal correction to Gibbs Free Energy= 0.086196 Sum of electronic and zero-point Energies= -517.567697 Sum of electronic and thermal Energies= -517.561056 Sum of electronic and thermal Enthalpies= -517.560112 Sum of electronic and thermal Free Energies= -517.597071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.688 22.463 77.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.334 Vibrational 74.911 16.501 13.513 Vibration 1 0.621 1.893 2.567 Vibration 2 0.635 1.849 2.194 Vibration 3 0.638 1.839 2.127 Vibration 4 0.665 1.756 1.704 Vibration 5 0.665 1.756 1.702 Vibration 6 0.683 1.702 1.505 Q Log10(Q) Ln(Q) Total Bot 0.225312D-39 -39.647215 -91.291087 Total V=0 0.324316D+14 13.510969 31.110155 Vib (Bot) 0.110446D-51 -51.956852 -119.635072 Vib (Bot) 1 0.127545D+01 0.105664 0.243300 Vib (Bot) 2 0.103284D+01 0.014033 0.032312 Vib (Bot) 3 0.993162D+00 -0.002980 -0.006862 Vib (Bot) 4 0.767806D+00 -0.114748 -0.264218 Vib (Bot) 5 0.766795D+00 -0.115321 -0.265536 Vib (Bot) 6 0.673644D+00 -0.171569 -0.395053 Vib (V=0) 0.158976D+02 1.201333 2.766171 Vib (V=0) 1 0.186996D+01 0.271831 0.625914 Vib (V=0) 2 0.164750D+01 0.216826 0.499259 Vib (V=0) 3 0.161192D+01 0.207344 0.477427 Vib (V=0) 4 0.141626D+01 0.151142 0.348017 Vib (V=0) 5 0.141541D+01 0.150882 0.347419 Vib (V=0) 6 0.133893D+01 0.126756 0.291868 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767512D+05 4.885085 11.248325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108242 -0.000017000 0.000016779 2 1 -0.000038518 0.000045171 0.000006937 3 1 -0.000004063 -0.000009073 -0.000015761 4 1 -0.000004839 0.000035548 -0.000040847 5 6 0.000103266 0.000098981 0.000063435 6 1 0.000008408 -0.000017575 -0.000009647 7 1 0.000006755 -0.000044681 0.000000617 8 1 0.000027457 0.000038952 -0.000115825 9 6 -0.000005660 0.000081997 -0.000022644 10 1 -0.000017480 -0.000002592 -0.000031468 11 1 0.000006129 0.000009600 -0.000022246 12 1 0.000046431 0.000008919 0.000163700 13 16 -0.000236128 -0.000228247 0.000006973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236128 RMS 0.000073026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00099 0.00154 0.00168 0.00634 0.00635 Eigenvalues --- 0.00990 0.04574 0.04905 0.04956 0.04983 Eigenvalues --- 0.06147 0.06150 0.10051 0.10100 0.10190 Eigenvalues --- 0.10194 0.10482 0.10488 0.14568 0.14576 Eigenvalues --- 0.17275 0.26006 0.29072 0.29088 0.53285 Eigenvalues --- 0.55072 0.55105 0.74710 0.76447 0.76474 Eigenvalues --- 0.86401 0.88803 0.88823 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- first point. TrRot= -0.000189 -0.000137 0.000049 -0.000008 -0.000002 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04079 0.00011 0.00000 0.00080 0.00065 -2.04013 Y1 2.34336 -0.00002 0.00000 0.00096 0.00086 2.34422 Z1 0.50154 0.00002 0.00000 -0.00038 -0.00033 0.50121 X2 -1.42158 -0.00004 0.00000 0.00001 -0.00011 -1.42168 Y2 4.19782 0.00005 0.00000 0.00044 0.00033 4.19816 Z2 -0.15596 0.00001 0.00000 -0.00288 -0.00283 -0.15879 X3 -3.96243 0.00000 0.00000 0.00006 -0.00009 -3.96252 Y3 1.98725 -0.00001 0.00000 0.00073 0.00066 1.98791 Z3 -0.15835 -0.00002 0.00000 0.00181 0.00185 -0.15650 X4 -1.92408 0.00000 0.00000 0.00259 0.00243 -1.92165 Y4 2.20674 0.00004 0.00000 0.00369 0.00359 2.21033 Z4 2.55612 -0.00004 0.00000 -0.00040 -0.00035 2.55576 X5 -1.01037 0.00010 0.00000 0.00050 0.00026 -1.01011 Y5 -2.93838 0.00010 0.00000 -0.00047 -0.00059 -2.93897 Z5 0.50119 0.00006 0.00000 -0.00031 -0.00026 0.50093 X6 -2.92604 0.00001 0.00000 0.00092 0.00067 -2.92536 Y6 -3.32879 -0.00002 0.00000 -0.00205 -0.00214 -3.33093 Z6 -0.15677 -0.00001 0.00000 -0.00070 -0.00066 -0.15743 X7 0.25862 0.00001 0.00000 0.00130 0.00104 0.25966 Y7 -4.42458 -0.00004 0.00000 -0.00013 -0.00027 -4.42485 Z7 -0.15872 0.00000 0.00000 0.00010 0.00015 -0.15856 X8 -0.95137 0.00003 0.00000 0.00020 -0.00004 -0.95140 Y8 -2.76963 0.00004 0.00000 0.00015 0.00002 -2.76960 Z8 2.55608 -0.00012 0.00000 -0.00070 -0.00065 2.55543 X9 3.05052 -0.00001 0.00000 -0.00086 -0.00104 3.04948 Y9 0.59438 0.00008 0.00000 -0.00018 -0.00037 0.59401 Z9 0.50167 -0.00002 0.00000 0.00078 0.00083 0.50250 X10 4.34742 -0.00002 0.00000 -0.00038 -0.00058 4.34684 Y10 -0.86865 0.00000 0.00000 0.00152 0.00131 -0.86734 Z10 -0.15615 -0.00003 0.00000 -0.00213 -0.00207 -0.15822 X11 3.70344 0.00001 0.00000 -0.00224 -0.00239 3.70104 Y11 2.43702 0.00001 0.00000 0.00101 0.00082 2.43784 Z11 -0.15658 -0.00002 0.00000 0.00269 0.00275 -0.15383 X12 2.87383 0.00005 0.00000 0.00061 0.00042 2.87426 Y12 0.56013 0.00001 0.00000 -0.00316 -0.00334 0.55679 Z12 2.55591 0.00016 0.00000 0.00131 0.00137 2.55728 X13 0.00037 -0.00024 0.00000 -0.00104 -0.00123 -0.00085 Y13 0.00041 -0.00023 0.00000 -0.00074 -0.00088 -0.00047 Z13 -0.98450 0.00001 0.00000 0.00017 0.00022 -0.98428 Item Value Threshold Converged? 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 3 minutes 48.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 16:37:33 2014.