Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80120/Gau-24036.inp" -scrdir="/home/scan-user-1/run/80120/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24037. 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 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415501.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]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -3.6627 -2.64108 0.11679 C -4.56993 -1.28539 -0.69662 H -4.07261 -0.35318 -0.42235 H -4.576 -1.4235 -1.77927 H -5.58473 -1.28752 -0.29446 C -4.47349 -4.12868 -0.55538 H -3.91865 -4.99362 -0.18714 H -5.48931 -4.1523 -0.15651 H -4.4802 -4.10192 -1.64645 C -2.0612 -2.62995 -0.75342 H -1.48939 -3.48628 -0.39109 H -2.21255 -2.68667 -1.83271 H -1.54838 -1.70707 -0.47624 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 -3.662704 -2.641075 0.116790 2 6 0 -4.569927 -1.285391 -0.696620 3 1 0 -4.072615 -0.353176 -0.422345 4 1 0 -4.575997 -1.423499 -1.779269 5 1 0 -5.584733 -1.287521 -0.294455 6 6 0 -4.473485 -4.128685 -0.555377 7 1 0 -3.918650 -4.993623 -0.187135 8 1 0 -5.489314 -4.152302 -0.156511 9 1 0 -4.480201 -4.101924 -1.646454 10 6 0 -2.061195 -2.629948 -0.753421 11 1 0 -1.489388 -3.486277 -0.391086 12 1 0 -2.212546 -2.686666 -1.832714 13 1 0 -1.548383 -1.707068 -0.476238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822791 0.000000 3 H 2.386038 1.091591 0.000000 4 H 2.431385 1.091439 1.800063 0.000000 5 H 2.386509 1.091592 1.782094 1.800197 0.000000 6 C 1.822679 2.848433 3.799061 2.970934 3.061889 7 H 2.385867 3.799305 4.648954 3.963935 4.064793 8 H 2.386421 3.058786 4.063381 3.303613 2.869687 9 H 2.431339 2.973734 3.964553 2.683426 3.311911 10 C 1.822696 2.846892 3.055996 2.971887 3.798431 11 H 2.386547 3.798285 4.060833 3.963491 4.649270 12 H 2.430145 2.968422 3.300632 2.680363 3.961754 13 H 2.386295 3.058776 2.864904 3.308285 4.062165 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 H 1.091586 1.782062 0.000000 9 H 1.091426 1.800022 1.800216 0.000000 10 C 2.846854 3.059049 3.798139 2.969143 0.000000 11 H 3.056880 2.866182 4.061776 3.301505 1.091581 12 H 2.970329 3.307684 3.961686 2.679535 1.091328 13 H 3.798251 4.062412 4.648907 3.962360 1.091565 11 12 13 11 H 0.000000 12 H 1.800174 0.000000 13 H 1.782222 1.800209 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): 5.9105376 5.9036963 3.6673897 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 185.9429053767 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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) = -517.683279682 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18907100. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.76D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.23D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.18D-02 6.29D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.06D-04 1.92D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 9.71D-08 6.59D-05. 9 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.19D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.59D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 207 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 -- -89.16709 -10.41828 -10.41827 -10.41827 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06907 -0.92094 Alpha occ. eigenvalues -- -0.92087 -0.81209 -0.66857 -0.66217 -0.66209 Alpha occ. eigenvalues -- -0.62224 -0.62218 -0.60267 -0.58061 -0.58059 Alpha occ. eigenvalues -- -0.51519 Alpha virt. eigenvalues -- -0.17637 -0.17627 -0.13429 -0.09929 -0.05812 Alpha virt. eigenvalues -- -0.05804 -0.05758 -0.02782 -0.02769 -0.00497 Alpha virt. eigenvalues -- -0.00482 0.01359 0.16082 0.17612 0.17614 Alpha virt. eigenvalues -- 0.23366 0.23370 0.25286 0.37267 0.39632 Alpha virt. eigenvalues -- 0.39646 0.45552 0.48795 0.48800 0.56390 Alpha virt. eigenvalues -- 0.58615 0.59297 0.59306 0.65034 0.65041 Alpha virt. eigenvalues -- 0.65521 0.66932 0.71068 0.71082 0.71732 Alpha virt. eigenvalues -- 0.71737 0.71835 0.80381 0.80395 1.09260 Alpha virt. eigenvalues -- 1.10779 1.10851 1.21623 1.24090 1.24104 Alpha virt. eigenvalues -- 1.31722 1.31725 1.39890 1.74932 1.81880 Alpha virt. eigenvalues -- 1.81886 1.82566 1.82571 1.84394 1.84403 Alpha virt. eigenvalues -- 1.87303 1.87310 1.89727 1.91309 1.91313 Alpha virt. eigenvalues -- 2.14994 2.15019 2.15227 2.15343 2.16386 Alpha virt. eigenvalues -- 2.16392 2.38462 2.42203 2.42229 2.59518 Alpha virt. eigenvalues -- 2.59529 2.62134 2.63297 2.63880 2.63892 Alpha virt. eigenvalues -- 2.93730 2.99002 2.99024 3.18693 3.20238 Alpha virt. eigenvalues -- 3.20241 3.21839 3.22619 3.22619 3.70238 Alpha virt. eigenvalues -- 4.20643 4.23993 4.24002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971360 0.250611 -0.030593 -0.032204 -0.030579 0.250601 2 C 0.250611 5.162939 0.381871 0.376162 0.381896 -0.030082 3 H -0.030593 0.381871 0.462169 -0.018447 -0.014800 0.002098 4 H -0.032204 0.376162 -0.018447 0.492218 -0.018446 -0.004104 5 H -0.030579 0.381896 -0.014800 -0.018446 0.462002 -0.000564 6 C 0.250601 -0.030082 0.002098 -0.004104 -0.000564 5.162933 7 H -0.030616 0.002098 -0.000052 0.000005 0.000000 0.381889 8 H -0.030575 -0.000572 0.000001 -0.000283 0.001485 0.381885 9 H -0.032203 -0.004091 0.000005 0.004016 -0.000280 0.376170 10 C 0.250595 -0.030145 -0.000581 -0.004096 0.002100 -0.030133 11 H -0.030561 0.002100 0.000001 0.000005 -0.000053 -0.000576 12 H -0.032315 -0.004117 -0.000285 0.004040 0.000005 -0.004112 13 H -0.030586 -0.000575 0.001501 -0.000282 0.000000 0.002101 7 8 9 10 11 12 1 S -0.030616 -0.030575 -0.032203 0.250595 -0.030561 -0.032315 2 C 0.002098 -0.000572 -0.004091 -0.030145 0.002100 -0.004117 3 H -0.000052 0.000001 0.000005 -0.000581 0.000001 -0.000285 4 H 0.000005 -0.000283 0.004016 -0.004096 0.000005 0.004040 5 H 0.000000 0.001485 -0.000280 0.002100 -0.000053 0.000005 6 C 0.381889 0.381885 0.376170 -0.030133 -0.000576 -0.004112 7 H 0.462109 -0.014800 -0.018463 -0.000572 0.001496 -0.000282 8 H -0.014800 0.462075 -0.018429 0.002101 0.000001 0.000005 9 H -0.018463 -0.018429 0.492212 -0.004116 -0.000285 0.004046 10 C -0.000572 0.002101 -0.004116 5.162897 0.381884 0.376204 11 H 0.001496 0.000001 -0.000285 0.381884 0.462066 -0.018439 12 H -0.000282 0.000005 0.004046 0.376204 -0.018439 0.492363 13 H 0.000000 -0.000053 0.000006 0.381898 -0.014788 -0.018443 13 1 S -0.030586 2 C -0.000575 3 H 0.001501 4 H -0.000282 5 H 0.000000 6 C 0.002101 7 H 0.000000 8 H -0.000053 9 H 0.000006 10 C 0.381898 11 H -0.014788 12 H -0.018443 13 H 0.462040 Mulliken charges: 1 1 S 0.557065 2 C -0.488095 3 H 0.217114 4 H 0.201415 5 H 0.217232 6 C -0.488106 7 H 0.217188 8 H 0.217159 9 H 0.201411 10 C -0.488038 11 H 0.217148 12 H 0.201328 13 H 0.217179 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557065 2 C 0.147665 6 C 0.147652 10 C 0.147618 APT charges: 1 1 S 0.387644 2 C -0.005514 3 H 0.082531 4 H 0.044476 5 H 0.082626 6 C -0.005641 7 H 0.082541 8 H 0.082637 9 H 0.044488 10 C -0.005385 11 H 0.082611 12 H 0.044388 13 H 0.082598 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387644 2 C 0.204119 6 C 0.204025 10 C 0.204212 Electronic spatial extent (au): = 3545.1987 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.7646 Y= -12.8631 Z= -2.9004 Tot= 22.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.7839 YY= 11.5401 ZZ= -29.0379 XY= 47.5531 XZ= 10.3329 YZ= 7.3615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.3552 YY= 3.1114 ZZ= -37.4666 XY= 47.5531 XZ= 10.3329 YZ= 7.3615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6886 YYY= 90.9171 ZZZ= 30.8465 XYY= -45.7425 XXY= -114.3147 XXZ= -26.9159 XZZ= 107.0547 YZZ= 77.4022 YYZ= -8.4698 XYZ= -26.0529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1211.9523 YYYY= -923.3955 ZZZZ= -97.9916 XXXY= -38.7259 XXXZ= 20.0178 YYYX= -310.7809 YYYZ= -31.8714 ZZZX= -109.7768 ZZZY= -78.1487 XXYY= -48.8934 XXZZ= -449.0854 YYZZ= -261.5582 XXYZ= 66.1168 YYXZ= 32.4092 ZZXY= -285.5783 N-N= 1.859429053767D+02 E-N=-1.583509694995D+03 KE= 5.151293668560D+02 Exact polarizability: 52.194 -0.035 52.216 -0.647 -0.665 39.314 Approx polarizability: 72.247 -0.040 72.277 -0.711 -0.732 58.067 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 --- -18.2424 -15.0956 -0.0029 -0.0020 0.0030 23.3416 Low frequencies --- 163.3267 196.9306 201.5785 Diagonal vibrational polarizability: 0.9123787 0.9108512 0.9918466 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 -- 163.3168 196.9234 201.5732 Red. masses -- 1.0180 1.0381 1.0388 Frc consts -- 0.0160 0.0237 0.0249 IR Inten -- 0.0003 0.0597 0.0587 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.01 0.04 -0.01 0.00 0.01 3 1 0.16 -0.03 -0.24 0.08 -0.01 -0.05 -0.30 0.04 0.39 4 1 -0.27 -0.16 0.02 -0.13 -0.03 0.04 0.38 0.24 -0.02 5 1 0.07 0.17 0.23 0.04 0.08 0.15 -0.14 -0.31 -0.33 6 6 0.02 -0.01 0.00 0.00 0.01 -0.03 0.00 0.00 0.03 7 1 -0.18 -0.01 0.29 -0.22 -0.02 0.23 -0.19 -0.01 0.28 8 1 -0.10 0.16 -0.27 -0.12 0.19 -0.31 -0.10 0.18 -0.21 9 1 0.31 -0.17 0.00 0.31 -0.13 -0.03 0.25 -0.16 0.02 10 6 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 11 1 -0.13 -0.18 -0.27 0.18 0.26 0.30 -0.04 -0.07 -0.13 12 1 -0.02 0.36 -0.02 0.00 -0.42 0.01 -0.05 0.09 -0.04 13 1 0.14 -0.15 0.28 -0.20 0.22 -0.36 0.05 -0.06 0.02 4 5 6 A A A Frequencies -- 253.5237 255.2182 283.6508 Red. masses -- 2.5305 2.5366 2.7998 Frc consts -- 0.0958 0.0973 0.1327 IR Inten -- 0.0758 0.0817 0.0193 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.08 0.00 0.08 0.04 -0.01 0.01 0.01 0.17 2 6 -0.09 0.09 0.05 -0.19 -0.14 0.01 0.06 -0.12 -0.10 3 1 -0.10 0.09 0.08 -0.40 0.00 -0.11 0.02 -0.05 -0.27 4 1 -0.15 0.14 0.05 -0.30 -0.21 0.02 0.20 -0.37 -0.07 5 1 -0.06 0.04 0.12 -0.15 -0.37 0.13 0.01 -0.05 -0.24 6 6 0.20 -0.02 -0.05 -0.08 0.15 -0.05 0.05 0.11 -0.11 7 1 0.37 0.09 -0.03 -0.22 0.03 -0.14 0.00 0.02 -0.26 8 1 0.18 -0.26 -0.14 -0.08 0.29 -0.02 0.00 0.03 -0.23 9 1 0.30 0.00 -0.05 -0.13 0.24 -0.05 0.16 0.37 -0.11 10 6 -0.05 -0.22 -0.01 0.13 -0.08 0.06 -0.13 0.00 -0.09 11 1 -0.24 -0.32 0.08 0.01 -0.12 0.15 -0.05 -0.01 -0.24 12 1 -0.08 -0.34 0.00 0.21 -0.12 0.05 -0.40 0.00 -0.06 13 1 0.18 -0.31 -0.14 0.19 -0.12 0.07 -0.05 0.00 -0.23 7 8 9 A A A Frequencies -- 623.7051 703.9501 705.1335 Red. masses -- 4.9210 6.0950 6.1003 Frc consts -- 1.1279 1.7795 1.7871 IR Inten -- 2.3533 1.1569 1.1601 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.16 -0.14 0.21 0.00 0.21 0.14 -0.02 2 6 -0.16 0.24 -0.11 0.22 -0.33 0.18 0.04 0.01 0.00 3 1 -0.14 0.24 -0.17 0.14 -0.28 0.17 -0.15 0.14 -0.08 4 1 -0.05 0.07 -0.09 0.15 -0.21 0.17 -0.05 -0.04 0.01 5 1 -0.18 0.22 -0.16 0.20 -0.22 0.15 0.07 -0.19 0.09 6 6 -0.14 -0.26 -0.09 -0.12 -0.16 -0.07 -0.16 -0.32 -0.13 7 1 -0.12 -0.27 -0.14 0.06 -0.01 -0.01 -0.17 -0.34 -0.15 8 1 -0.16 -0.25 -0.14 -0.14 -0.30 -0.12 -0.14 -0.13 -0.09 9 1 -0.05 -0.09 -0.08 -0.02 -0.14 -0.07 -0.14 -0.19 -0.13 10 6 0.28 0.00 -0.12 0.20 0.03 -0.10 -0.33 0.02 0.17 11 1 0.28 -0.02 -0.18 -0.01 -0.06 -0.01 -0.36 0.01 0.19 12 1 0.09 0.00 -0.09 0.13 -0.05 -0.09 -0.21 -0.03 0.15 13 1 0.27 0.02 -0.18 0.32 -0.02 -0.17 -0.15 -0.06 0.10 10 11 12 A A A Frequencies -- 917.3703 956.4599 957.9634 Red. masses -- 1.1571 1.1704 1.1710 Frc consts -- 0.5737 0.6308 0.6331 IR Inten -- 0.0001 1.0429 1.1000 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 0.01 0.02 0.00 2 6 0.06 0.04 0.00 -0.03 0.02 0.07 -0.02 -0.03 -0.04 3 1 -0.28 0.24 -0.12 0.01 0.08 -0.22 0.14 -0.19 0.21 4 1 -0.15 -0.09 0.01 0.30 -0.39 0.13 -0.09 0.29 -0.08 5 1 0.11 -0.34 0.14 -0.16 0.17 -0.28 0.03 0.09 0.08 6 6 -0.06 0.03 0.00 -0.03 0.02 0.00 -0.01 -0.02 0.09 7 1 0.26 0.27 0.10 0.12 0.13 0.05 -0.05 -0.19 -0.27 8 1 -0.09 -0.36 -0.10 -0.05 -0.18 -0.06 -0.15 -0.14 -0.27 9 1 0.15 -0.08 0.00 0.09 -0.04 0.00 0.27 0.51 0.10 10 6 0.00 -0.07 0.00 -0.03 0.01 -0.07 -0.02 -0.03 -0.04 11 1 0.34 0.10 -0.15 -0.22 0.03 0.29 0.07 0.07 0.07 12 1 -0.01 0.17 -0.01 0.50 -0.04 -0.15 0.27 0.09 -0.09 13 1 -0.35 0.09 0.13 -0.06 -0.06 0.22 -0.23 0.01 0.21 13 14 15 A A A Frequencies -- 1070.8687 1071.1746 1076.0095 Red. masses -- 1.3319 1.3309 1.3705 Frc consts -- 0.8999 0.8997 0.9349 IR Inten -- 11.3373 11.2333 11.8334 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 0.00 0.02 0.04 0.00 0.00 0.00 0.06 2 6 0.04 0.03 0.04 -0.09 -0.05 0.03 0.01 -0.03 -0.08 3 1 -0.15 0.19 -0.15 0.31 -0.28 0.08 0.04 -0.14 0.22 4 1 0.03 -0.22 0.07 0.25 0.03 0.02 -0.22 0.35 -0.13 5 1 0.01 -0.14 -0.03 -0.18 0.43 -0.19 0.12 -0.06 0.21 6 6 0.10 -0.05 -0.01 -0.01 0.01 -0.04 0.01 0.02 -0.08 7 1 -0.32 -0.36 -0.09 0.05 0.12 0.10 0.02 0.16 0.21 8 1 0.14 0.47 0.12 0.04 0.00 0.08 0.12 0.10 0.21 9 1 -0.23 0.09 0.00 -0.08 -0.21 -0.05 -0.21 -0.39 -0.09 10 6 -0.01 -0.07 -0.03 0.01 -0.09 0.03 -0.03 -0.01 -0.08 11 1 0.22 0.09 -0.02 0.41 0.07 -0.20 -0.11 0.07 0.21 12 1 0.18 0.15 -0.07 -0.15 0.19 0.04 0.41 0.01 -0.14 13 1 -0.33 0.04 0.18 -0.33 0.09 0.06 -0.12 -0.05 0.22 16 17 18 A A A Frequencies -- 1369.5542 1371.0653 1407.4911 Red. masses -- 1.1464 1.1461 1.1501 Frc consts -- 1.2669 1.2694 1.3423 IR Inten -- 0.4759 0.5044 1.8069 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.04 -0.05 0.03 -0.03 0.05 -0.03 -0.03 0.05 -0.03 3 1 -0.25 0.17 -0.17 0.23 -0.15 0.17 0.25 -0.17 0.17 4 1 -0.19 0.27 -0.02 0.14 -0.26 0.02 0.17 -0.27 0.02 5 1 -0.06 0.29 -0.20 0.05 -0.27 0.16 0.06 -0.28 0.19 6 6 0.01 0.01 0.01 0.04 0.07 0.03 -0.03 -0.05 -0.02 7 1 -0.06 -0.05 -0.03 -0.32 -0.27 -0.21 0.24 0.20 0.15 8 1 -0.01 -0.08 -0.05 -0.05 -0.41 -0.21 0.04 0.31 0.16 9 1 -0.06 -0.06 0.00 -0.20 -0.39 0.01 0.15 0.28 -0.01 10 6 0.08 0.00 -0.04 0.03 0.00 -0.01 0.06 0.00 -0.03 11 1 -0.35 -0.15 0.27 -0.12 -0.05 0.08 -0.25 -0.10 0.19 12 1 -0.43 0.00 0.05 -0.14 -0.02 0.02 -0.30 -0.01 0.03 13 1 -0.36 0.15 0.24 -0.12 0.05 0.09 -0.26 0.11 0.18 19 20 21 A A A Frequencies -- 1451.6430 1463.8766 1464.3865 Red. masses -- 1.0516 1.0483 1.0480 Frc consts -- 1.3056 1.3235 1.3241 IR Inten -- 0.0050 10.0067 10.1043 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 -0.02 0.00 0.00 0.01 0.03 0.01 -0.01 -0.03 3 1 -0.01 0.06 -0.27 0.29 -0.07 -0.23 -0.26 0.05 0.27 4 1 0.36 0.22 -0.03 -0.15 0.18 0.00 0.07 -0.21 0.00 5 1 0.08 -0.02 0.27 -0.11 -0.30 -0.25 0.08 0.28 0.17 6 6 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 7 1 0.00 0.09 0.27 0.08 0.03 -0.02 0.37 0.08 -0.34 8 1 -0.08 -0.05 -0.26 -0.05 0.06 -0.11 -0.15 0.36 -0.33 9 1 -0.37 0.20 0.01 -0.09 -0.02 0.01 -0.14 -0.27 0.02 10 6 0.00 0.04 0.00 -0.02 0.00 -0.04 -0.01 0.00 -0.01 11 1 0.04 -0.06 -0.27 0.27 0.32 0.30 0.10 0.10 0.05 12 1 0.01 -0.42 0.02 -0.30 0.01 0.01 -0.10 -0.07 0.01 13 1 -0.05 -0.02 0.27 0.29 -0.27 0.30 0.08 -0.09 0.15 22 23 24 A A A Frequencies -- 1472.0042 1472.4031 1484.7068 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3340 1.3347 1.3549 IR Inten -- 24.8385 25.1039 42.1151 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 0.00 0.01 -0.04 -0.02 0.00 0.00 -0.01 -0.03 3 1 0.04 -0.02 0.03 -0.03 0.10 -0.38 -0.28 0.07 0.25 4 1 -0.13 -0.03 0.01 0.48 0.30 -0.04 0.12 -0.21 0.00 5 1 -0.05 -0.02 -0.13 0.12 -0.04 0.37 0.09 0.30 0.20 6 6 -0.03 0.01 -0.01 -0.03 0.02 0.01 0.00 0.01 -0.03 7 1 -0.03 -0.10 -0.24 0.01 -0.10 -0.29 -0.28 -0.06 0.25 8 1 0.10 0.05 0.30 0.06 0.07 0.21 0.11 -0.27 0.24 9 1 0.39 -0.18 -0.01 0.33 -0.21 0.00 0.11 0.21 -0.02 10 6 0.00 0.04 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.03 11 1 0.09 -0.05 -0.35 0.00 0.06 0.16 0.20 0.23 0.20 12 1 0.00 -0.56 0.03 -0.05 0.17 -0.01 -0.23 -0.01 0.01 13 1 -0.07 -0.05 0.39 0.05 -0.02 -0.06 0.21 -0.20 0.22 25 26 27 A A A Frequencies -- 3074.0972 3075.0960 3075.4438 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7271 5.7304 5.7317 IR Inten -- 0.4710 3.0423 3.0422 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 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.02 3 1 -0.12 -0.21 -0.07 -0.03 -0.05 -0.01 -0.23 -0.42 -0.13 4 1 0.00 0.04 0.28 0.00 0.01 0.07 0.00 0.08 0.53 5 1 0.23 0.00 -0.10 0.06 0.00 -0.03 0.46 0.01 -0.19 6 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 0.00 7 1 -0.20 0.30 -0.13 0.20 -0.30 0.13 0.07 -0.11 0.05 8 1 0.35 0.00 -0.14 -0.35 0.00 0.14 -0.14 0.00 0.06 9 1 0.00 -0.02 0.42 0.00 0.02 -0.41 0.00 0.01 -0.16 10 6 0.02 0.00 -0.01 0.03 0.00 -0.02 -0.01 0.00 0.01 11 1 -0.16 0.25 -0.11 -0.21 0.32 -0.14 0.11 -0.17 0.07 12 1 0.05 0.02 0.35 0.07 0.02 0.43 -0.04 -0.01 -0.23 13 1 -0.15 -0.27 -0.08 -0.18 -0.34 -0.11 0.10 0.19 0.06 28 29 30 A A A Frequencies -- 3184.1256 3185.0815 3185.2267 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6078 6.6246 6.6249 IR Inten -- 0.1018 8.2369 8.4578 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 -0.03 0.00 -0.05 -0.03 0.00 0.04 0.02 0.00 3 1 0.18 0.35 0.11 0.21 0.40 0.12 -0.15 -0.29 -0.09 4 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 5 1 0.37 0.00 -0.15 0.43 0.00 -0.18 -0.31 0.00 0.13 6 6 0.05 -0.03 0.00 -0.06 0.03 0.00 -0.02 0.01 0.00 7 1 -0.24 0.37 -0.16 0.27 -0.42 0.18 0.09 -0.14 0.06 8 1 -0.41 -0.01 0.17 0.45 0.01 -0.19 0.13 0.00 -0.06 9 1 0.01 0.00 -0.03 -0.01 0.00 0.04 0.00 0.00 0.01 10 6 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.08 -0.01 11 1 0.19 -0.28 0.12 0.07 -0.10 0.04 0.32 -0.47 0.21 12 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 13 1 -0.16 -0.29 -0.09 -0.06 -0.10 -0.03 -0.28 -0.50 -0.16 31 32 33 A A A Frequencies -- 3187.0088 3187.9078 3188.3595 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6458 6.6488 6.6509 IR Inten -- 2.8397 2.1560 1.8126 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 0.03 0.00 0.01 0.03 0.01 -0.03 -0.08 3 1 -0.07 -0.13 -0.04 -0.06 -0.11 -0.03 0.18 0.32 0.09 4 1 0.00 -0.03 -0.27 0.00 -0.03 -0.23 0.00 0.10 0.69 5 1 0.15 0.00 -0.05 0.11 0.00 -0.04 -0.36 -0.01 0.13 6 6 -0.02 -0.02 0.08 0.01 0.01 -0.04 0.00 0.00 0.02 7 1 -0.18 0.26 -0.10 0.10 -0.15 0.06 -0.04 0.06 -0.02 8 1 0.38 0.00 -0.14 -0.22 0.00 0.08 0.07 0.00 -0.03 9 1 0.00 0.02 -0.66 0.00 -0.02 0.39 0.00 0.01 -0.13 10 6 0.02 0.00 0.03 0.04 0.01 0.07 0.02 0.00 0.04 11 1 -0.08 0.13 -0.05 -0.17 0.28 -0.11 -0.09 0.15 -0.05 12 1 -0.04 -0.02 -0.30 -0.10 -0.03 -0.63 -0.05 -0.02 -0.33 13 1 -0.08 -0.16 -0.04 -0.16 -0.31 -0.08 -0.08 -0.16 -0.04 ------------------- - 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 -- 305.34299 305.69682 492.10511 X -0.04275 0.99782 0.05021 Y 0.99788 0.04017 0.05127 Z -0.04914 -0.05229 0.99742 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28366 0.28333 0.17601 Rotational constants (GHZ): 5.91054 5.90370 3.66739 Zero-point vibrational energy 303470.6 (Joules/Mol) 72.53121 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.98 283.33 290.02 364.76 367.20 (Kelvin) 408.11 897.37 1012.83 1014.53 1319.89 1376.13 1378.29 1540.74 1541.18 1548.14 1970.48 1972.65 2025.06 2088.59 2106.19 2106.92 2117.88 2118.46 2136.16 4422.93 4424.37 4424.87 4581.24 4582.62 4582.83 4585.39 4586.68 4587.33 Zero-point correction= 0.115586 (Hartree/Particle) Thermal correction to Energy= 0.122212 Thermal correction to Enthalpy= 0.123156 Thermal correction to Gibbs Free Energy= 0.086243 Sum of electronic and zero-point Energies= -517.567694 Sum of electronic and thermal Energies= -517.561068 Sum of electronic and thermal Enthalpies= -517.560124 Sum of electronic and thermal Free Energies= -517.597036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.689 22.452 77.689 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.912 16.490 13.416 Vibration 1 0.623 1.887 2.511 Vibration 2 0.636 1.844 2.162 Vibration 3 0.638 1.838 2.119 Vibration 4 0.665 1.757 1.706 Vibration 5 0.666 1.754 1.694 Vibration 6 0.682 1.704 1.512 Q Log10(Q) Ln(Q) Total Bot 0.214219D-39 -39.669143 -91.341576 Total V=0 0.313718D+14 13.496539 31.076931 Vib (Bot) 0.105049D-51 -51.978608 -119.685168 Vib (Bot) 1 0.123660D+01 0.092229 0.212365 Vib (Bot) 2 0.101374D+01 0.005925 0.013642 Vib (Bot) 3 0.988599D+00 -0.004980 -0.011467 Vib (Bot) 4 0.768543D+00 -0.114332 -0.263258 Vib (Bot) 5 0.762818D+00 -0.117579 -0.270736 Vib (Bot) 6 0.676500D+00 -0.169732 -0.390823 Vib (V=0) 0.153842D+02 1.187074 2.733339 Vib (V=0) 1 0.183386D+01 0.263366 0.606422 Vib (V=0) 2 0.163034D+01 0.212277 0.488786 Vib (V=0) 3 0.160785D+01 0.206245 0.474897 Vib (V=0) 4 0.141687D+01 0.151331 0.348453 Vib (V=0) 5 0.141208D+01 0.149860 0.345064 Vib (V=0) 6 0.134122D+01 0.127500 0.293580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767211D+05 4.884915 11.247932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 0.000000789 0.000000721 2 6 -0.000004730 -0.000002584 -0.000001514 3 1 -0.000006614 -0.000000442 -0.000002519 4 1 -0.000004210 -0.000003567 -0.000001302 5 1 -0.000003718 -0.000005390 -0.000000393 6 6 0.000005123 -0.000001529 0.000001586 7 1 0.000006840 -0.000000423 0.000002699 8 1 0.000004085 -0.000004591 0.000002598 9 1 0.000003628 -0.000003385 0.000002244 10 6 0.000000073 0.000004712 -0.000000955 11 1 0.000002540 0.000006929 -0.000000201 12 1 -0.000000501 0.000003012 -0.000000864 13 1 -0.000002916 0.000006468 -0.000002101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006929 RMS 0.000003435 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 --- 0.00105 0.00161 0.00168 0.00632 0.00641 Eigenvalues --- 0.00983 0.04578 0.04908 0.04948 0.04966 Eigenvalues --- 0.06148 0.06155 0.10056 0.10104 0.10194 Eigenvalues --- 0.10196 0.10478 0.10486 0.14562 0.14577 Eigenvalues --- 0.17289 0.26015 0.29077 0.29143 0.53287 Eigenvalues --- 0.55116 0.55156 0.74708 0.76457 0.76470 Eigenvalues --- 0.86409 0.88806 0.88823 Angle between quadratic step and forces= 86.13 degrees. Linear search not attempted -- first point. TrRot= 0.000019 -0.000031 0.000004 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.92151 0.00000 0.00000 0.00000 0.00000 -6.92150 Y1 -4.99091 0.00000 0.00000 -0.00003 -0.00003 -4.99094 Z1 0.22070 0.00000 0.00000 0.00000 0.00001 0.22071 X2 -8.63591 0.00000 0.00000 0.00004 0.00005 -8.63586 Y2 -2.42904 0.00000 0.00000 0.00002 0.00002 -2.42902 Z2 -1.31642 0.00000 0.00000 0.00003 0.00003 -1.31639 X3 -7.69613 -0.00001 0.00000 -0.00005 -0.00004 -7.69616 Y3 -0.66741 0.00000 0.00000 0.00003 0.00003 -0.66737 Z3 -0.79812 0.00000 0.00000 0.00014 0.00014 -0.79797 X4 -8.64738 0.00000 0.00000 0.00013 0.00014 -8.64724 Y4 -2.69002 0.00000 0.00000 0.00009 0.00009 -2.68993 Z4 -3.36233 0.00000 0.00000 0.00002 0.00002 -3.36232 X5 -10.55362 0.00000 0.00000 0.00000 0.00001 -10.55360 Y5 -2.43306 -0.00001 0.00000 -0.00009 -0.00008 -2.43314 Z5 -0.55644 0.00000 0.00000 -0.00007 -0.00007 -0.55651 X6 -8.45366 0.00001 0.00000 -0.00005 -0.00006 -8.45372 Y6 -7.80208 0.00000 0.00000 0.00003 0.00003 -7.80206 Z6 -1.04951 0.00000 0.00000 -0.00004 -0.00004 -1.04955 X7 -7.40518 0.00001 0.00000 0.00005 0.00004 -7.40514 Y7 -9.43658 0.00000 0.00000 0.00002 0.00001 -9.43657 Z7 -0.35363 0.00000 0.00000 -0.00020 -0.00020 -0.35383 X8 -10.37330 0.00000 0.00000 0.00001 0.00000 -10.37330 Y8 -7.84671 0.00000 0.00000 -0.00007 -0.00006 -7.84678 Z8 -0.29576 0.00000 0.00000 0.00011 0.00011 -0.29565 X9 -8.46635 0.00000 0.00000 -0.00018 -0.00019 -8.46654 Y9 -7.75151 0.00000 0.00000 0.00012 0.00012 -7.75139 Z9 -3.11135 0.00000 0.00000 -0.00003 -0.00003 -3.11138 X10 -3.89509 0.00000 0.00000 0.00001 0.00001 -3.89509 Y10 -4.96988 0.00000 0.00000 -0.00004 -0.00005 -4.96994 Z10 -1.42376 0.00000 0.00000 0.00001 0.00001 -1.42375 X11 -2.81454 0.00000 0.00000 0.00021 0.00020 -2.81433 Y11 -6.58811 0.00001 0.00000 0.00023 0.00021 -6.58790 Z11 -0.73905 0.00000 0.00000 0.00032 0.00032 -0.73873 X12 -4.18111 0.00000 0.00000 0.00002 0.00002 -4.18108 Y12 -5.07706 0.00000 0.00000 -0.00043 -0.00045 -5.07751 Z12 -3.46333 0.00000 0.00000 0.00003 0.00003 -3.46330 X13 -2.92602 0.00000 0.00000 -0.00021 -0.00020 -2.92622 Y13 -3.22589 0.00001 0.00000 0.00019 0.00017 -3.22573 Z13 -0.89996 0.00000 0.00000 -0.00032 -0.00032 -0.90028 Item Value Threshold Converged? 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