Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89339/Gau-20864.inp" -scrdir="/home/scan-user-1/run/89339/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20865. 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 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644075.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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; ------------ scation_freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.58271 -0.44529 -0.26546 H -1.84729 -1.44539 0.08287 H -2.32994 0.27014 0.0829 H -1.49101 -0.41947 -1.35268 C 1.177 -1.14799 -0.26545 H 2.17539 -0.87706 0.08293 H 0.93105 -2.15285 0.08287 H 1.10884 -1.08145 -1.35267 C 0.40572 1.5933 -0.26545 H -0.32815 2.32247 0.08283 H 1.39889 1.88273 0.08298 H 0.38232 1.50095 -1.35267 S -0.00001 -0.00001 0.52117 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 -1.582707 -0.445287 -0.265460 2 1 0 -1.847293 -1.445394 0.082873 3 1 0 -2.329940 0.270144 0.082904 4 1 0 -1.491008 -0.419466 -1.352682 5 6 0 1.177001 -1.147994 -0.265453 6 1 0 2.175390 -0.877063 0.082932 7 1 0 0.931051 -2.152849 0.082874 8 1 0 1.108839 -1.081452 -1.352674 9 6 0 0.405719 1.593296 -0.265447 10 1 0 -0.328146 2.322474 0.082828 11 1 0 1.398887 1.882734 0.082982 12 1 0 0.382316 1.500946 -1.352671 13 16 0 -0.000011 -0.000010 0.521174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091584 1.782139 0.000000 4 H 1.091388 1.800079 1.800077 0.000000 5 C 2.847768 3.058779 3.798829 2.971715 0.000000 6 H 3.798829 4.062632 4.649095 3.963945 1.091584 7 H 3.058772 2.867000 4.062629 3.306328 1.091584 8 H 2.971727 3.306352 3.963950 2.682803 1.091386 9 C 2.847746 3.798819 3.058743 2.971677 2.847727 10 H 3.058714 4.062590 2.866921 3.306232 3.798804 11 H 3.798815 4.649099 4.062585 3.963931 3.058750 12 H 2.971728 3.963945 3.306370 2.682783 2.971607 13 S 1.822633 2.386146 2.386133 2.431121 1.822637 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800075 1.800083 0.000000 9 C 3.058721 3.798803 2.971652 0.000000 10 H 4.062601 4.649096 3.963875 1.091583 0.000000 11 H 2.866956 4.062610 3.306302 1.091586 1.782138 12 H 3.306206 3.963851 2.682651 1.091390 1.800089 13 S 2.386137 2.386147 2.431126 1.822639 2.386158 11 12 13 11 H 0.000000 12 H 1.800077 0.000000 13 S 2.386138 2.431119 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 1.584008 -0.440635 0.265460 2 1 0 1.851531 -1.439961 -0.082873 3 1 0 2.329136 0.276988 -0.082904 4 1 0 1.492234 -0.415084 1.352682 5 6 0 -1.173623 -1.151447 0.265453 6 1 0 -2.172804 -0.883450 -0.082932 7 1 0 -0.924722 -2.155575 -0.082874 8 1 0 -1.105657 -1.084705 1.352674 9 6 0 -0.410398 1.592097 0.265447 10 1 0 0.321322 2.323428 -0.082828 11 1 0 -1.404412 1.878616 -0.082982 12 1 0 -0.386724 1.499816 1.352671 13 16 0 0.000011 -0.000010 -0.521174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072982 5.9071418 3.6664902 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 185.9414645357 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= 4.30D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683275848 A.U. after 13 cycles NFock= 13 Conv=0.41D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.74D+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 6.45D-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. 7 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= 2.84D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 205 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 -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05809 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48795 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58599 0.59307 0.59308 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10800 1.10801 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81889 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91315 1.91315 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42226 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162908 0.381889 0.381889 0.376171 -0.030110 0.002099 2 H 0.381889 0.462081 -0.014793 -0.018450 -0.000572 0.000001 3 H 0.381889 -0.014793 0.462083 -0.018449 0.002099 -0.000052 4 H 0.376171 -0.018450 -0.018449 0.492234 -0.004100 0.000005 5 C -0.030110 -0.000572 0.002099 -0.004100 5.162915 0.381889 6 H 0.002099 0.000001 -0.000052 0.000005 0.381889 0.462083 7 H -0.000573 0.001494 0.000001 -0.000283 0.381889 -0.014793 8 H -0.004100 -0.000283 0.000005 0.004023 0.376172 -0.018450 9 C -0.030109 0.002099 -0.000573 -0.004101 -0.030112 -0.000572 10 H -0.000573 0.000001 0.001494 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000572 0.001494 12 H -0.004100 0.000005 -0.000283 0.004023 -0.004101 -0.000283 13 S 0.250602 -0.030590 -0.030590 -0.032215 0.250601 -0.030590 7 8 9 10 11 12 1 C -0.000573 -0.004100 -0.030109 -0.000573 0.002099 -0.004100 2 H 0.001494 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000573 0.001494 0.000001 -0.000283 4 H -0.000283 0.004023 -0.004101 -0.000283 0.000005 0.004023 5 C 0.381889 0.376172 -0.030112 0.002099 -0.000572 -0.004101 6 H -0.014793 -0.018450 -0.000572 0.000001 0.001494 -0.000283 7 H 0.462081 -0.018449 0.002099 -0.000052 0.000001 0.000005 8 H -0.018449 0.492232 -0.004101 0.000005 -0.000283 0.004025 9 C 0.002099 -0.004101 5.162912 0.381889 0.381890 0.376170 10 H -0.000052 0.000005 0.381889 0.462080 -0.014792 -0.018448 11 H 0.000001 -0.000283 0.381890 -0.014792 0.462082 -0.018450 12 H 0.000005 0.004025 0.376170 -0.018448 -0.018450 0.492234 13 S -0.030589 -0.032214 0.250607 -0.030589 -0.030591 -0.032215 13 1 C 0.250602 2 H -0.030590 3 H -0.030590 4 H -0.032215 5 C 0.250601 6 H -0.030590 7 H -0.030589 8 H -0.032214 9 C 0.250607 10 H -0.030589 11 H -0.030591 12 H -0.032215 13 S 14.971352 Mulliken charges: 1 1 C -0.488094 2 H 0.217169 3 H 0.217168 4 H 0.201418 5 C -0.488095 6 H 0.217168 7 H 0.217168 8 H 0.201418 9 C -0.488098 10 H 0.217169 11 H 0.217170 12 H 0.201418 13 S 0.557020 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147662 5 C 0.147659 9 C 0.147659 13 S 0.557020 APT charges: 1 1 C -0.005667 2 H 0.082600 3 H 0.082596 4 H 0.044489 5 C -0.005640 6 H 0.082597 7 H 0.082598 8 H 0.044492 9 C -0.005660 10 H 0.082598 11 H 0.082598 12 H 0.044486 13 S 0.387913 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204018 5 C 0.204047 9 C 0.204023 13 S 0.387913 Electronic spatial extent (au): = 413.9543 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8899 YY= -22.8902 ZZ= -30.6369 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5822 ZZ= -5.1645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0653 YYY= 2.1864 ZZZ= 5.4635 XYY= -2.0649 XXY= -2.1865 XXZ= -0.7845 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.7846 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2096 YYYY= -194.2030 ZZZZ= -76.3858 XXXY= 0.0001 XXXZ= 1.7735 YYYX= 0.0001 YYYZ= 1.8773 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -64.7351 XXZZ= -50.5169 YYZZ= -50.5168 XXYZ= -1.8777 YYXZ= -1.7728 ZZXY= -0.0003 N-N= 1.859414645357D+02 E-N=-1.583507041001D+03 KE= 5.151294918989D+02 Exact polarizability: 52.241 0.000 52.240 0.000 0.000 39.243 Approx polarizability: 72.302 0.000 72.301 0.000 0.000 57.981 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 --- -9.9124 -0.6126 -0.0011 0.0030 0.0042 16.4246 Low frequencies --- 162.2127 199.4726 199.6805 Diagonal vibrational polarizability: 0.9116457 0.9116010 0.9923950 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 162.2117 199.4722 199.6799 Red. masses -- 1.0177 1.0381 1.0382 Frc consts -- 0.0158 0.0243 0.0244 IR Inten -- 0.0000 0.0590 0.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 2 1 -0.15 -0.12 0.26 0.01 0.02 -0.08 -0.25 -0.20 0.36 3 1 0.07 -0.18 -0.26 -0.01 0.02 -0.03 0.11 -0.30 -0.36 4 1 0.09 0.33 0.00 0.03 -0.04 -0.04 0.12 0.43 0.00 5 6 0.01 -0.01 0.00 0.01 0.00 0.02 0.00 -0.01 -0.03 6 1 -0.03 0.19 0.27 0.04 -0.26 -0.26 0.03 -0.17 -0.25 7 1 -0.19 0.03 -0.27 0.25 -0.05 0.33 0.18 -0.03 0.16 8 1 0.25 -0.25 0.00 -0.24 0.28 0.02 -0.20 0.16 -0.03 9 6 -0.02 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 0.04 10 1 0.18 -0.07 0.26 0.27 -0.10 0.35 -0.13 0.05 -0.10 11 1 0.12 0.15 -0.26 0.18 0.22 -0.30 -0.09 -0.10 0.20 12 1 -0.33 -0.09 0.00 -0.39 -0.12 0.02 0.19 0.01 0.03 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 255.4387 255.5815 284.7776 Red. masses -- 2.5382 2.5386 2.8073 Frc consts -- 0.0976 0.0977 0.1341 IR Inten -- 0.0817 0.0828 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.06 0.02 0.23 0.02 0.12 -0.03 -0.10 2 1 0.19 0.06 -0.07 0.27 0.25 0.14 0.04 -0.01 -0.24 3 1 0.04 0.10 -0.14 -0.16 0.37 -0.07 0.04 -0.01 -0.25 4 1 0.23 0.06 -0.05 0.02 0.35 0.02 0.39 -0.11 -0.08 5 6 -0.15 0.18 0.01 -0.12 -0.06 -0.06 -0.09 -0.09 -0.10 6 1 -0.05 0.41 -0.09 -0.08 0.01 -0.12 -0.03 -0.03 -0.25 7 1 -0.39 0.09 0.13 -0.14 -0.05 -0.09 -0.03 -0.03 -0.25 8 1 -0.22 0.28 0.01 -0.19 -0.10 -0.05 -0.29 -0.28 -0.08 9 6 -0.13 -0.13 0.05 0.20 -0.04 0.04 -0.03 0.12 -0.10 10 1 -0.23 0.02 0.15 0.31 -0.17 -0.01 -0.01 0.04 -0.25 11 1 -0.16 -0.27 0.01 0.22 0.17 0.16 -0.01 0.04 -0.24 12 1 -0.19 -0.21 0.04 0.30 -0.07 0.04 -0.10 0.39 -0.08 13 16 0.08 -0.05 0.00 -0.05 -0.08 0.00 0.00 0.00 0.17 7 8 9 A A A Frequencies -- 623.7933 704.1358 704.6841 Red. masses -- 4.9189 6.1153 6.1178 Frc consts -- 1.1277 1.7864 1.7899 IR Inten -- 2.3467 1.1445 1.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.08 0.11 0.18 -0.08 0.09 -0.34 0.08 -0.16 2 1 0.27 -0.10 0.16 0.32 -0.07 0.15 -0.15 0.10 -0.10 3 1 0.28 -0.05 0.16 -0.01 0.07 0.00 -0.36 0.09 -0.18 4 1 0.09 -0.03 0.09 0.13 0.02 0.08 -0.21 0.09 -0.15 5 6 -0.21 -0.20 0.11 0.28 0.28 -0.18 0.02 -0.03 0.00 6 1 -0.22 -0.18 0.16 0.25 0.19 -0.16 0.10 0.17 -0.08 7 1 -0.19 -0.22 0.16 0.19 0.24 -0.15 -0.18 -0.11 0.08 8 1 -0.07 -0.07 0.09 0.18 0.18 -0.17 -0.05 0.04 0.00 9 6 -0.07 0.28 0.11 -0.08 0.19 0.09 -0.07 0.33 0.15 10 1 -0.05 0.28 0.16 0.06 0.01 0.01 -0.08 0.36 0.18 11 1 -0.09 0.27 0.16 -0.06 0.32 0.15 -0.10 0.14 0.09 12 1 -0.02 0.09 0.09 0.02 0.14 0.09 -0.08 0.20 0.14 13 16 0.00 0.00 -0.16 -0.18 -0.18 0.00 0.18 -0.18 0.00 10 11 12 A A A Frequencies -- 917.9615 958.2046 958.5434 Red. masses -- 1.1572 1.1709 1.1710 Frc consts -- 0.5745 0.6334 0.6339 IR Inten -- 0.0000 1.1057 1.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.02 0.02 -0.04 0.02 -0.02 -0.07 2 1 0.37 0.00 0.12 -0.07 -0.05 0.09 0.23 -0.09 0.28 3 1 -0.31 0.19 -0.12 0.23 -0.07 0.20 0.08 0.05 0.21 4 1 0.05 0.17 0.00 -0.30 0.00 -0.07 -0.46 0.18 -0.12 5 6 -0.05 0.05 0.00 0.02 0.02 0.08 0.02 -0.02 0.00 6 1 -0.19 -0.32 0.12 0.17 0.09 -0.28 0.09 0.15 -0.06 7 1 0.32 0.18 -0.12 0.08 0.16 -0.28 -0.16 -0.09 0.07 8 1 0.12 -0.12 0.00 -0.41 -0.40 0.14 -0.06 0.07 0.00 9 6 0.07 0.02 0.00 0.02 0.02 -0.04 0.02 -0.02 0.07 10 1 -0.18 0.32 0.12 -0.07 0.23 0.20 -0.05 -0.08 -0.21 11 1 -0.01 -0.37 -0.12 -0.05 -0.08 0.08 0.09 -0.22 -0.28 12 1 -0.17 -0.04 0.00 -0.01 -0.29 -0.07 -0.17 0.47 0.12 13 16 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 1071.3386 1071.4156 1076.2036 Red. masses -- 1.3305 1.3300 1.3697 Frc consts -- 0.8997 0.8996 0.9347 IR Inten -- 11.2828 11.2718 11.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.04 0.02 0.10 0.02 -0.03 0.01 0.08 2 1 -0.15 -0.03 0.03 -0.46 0.04 -0.17 -0.11 0.09 -0.21 3 1 0.25 -0.09 0.15 0.35 -0.21 0.08 -0.14 -0.02 -0.22 4 1 -0.23 -0.05 -0.06 0.04 -0.24 0.03 0.40 -0.11 0.12 5 6 -0.08 0.08 0.00 -0.01 0.00 -0.05 0.02 0.02 0.08 6 1 -0.25 -0.40 0.13 -0.08 -0.06 0.11 0.13 0.05 -0.22 7 1 0.41 0.26 -0.15 0.00 -0.05 0.09 0.05 0.13 -0.22 8 1 0.16 -0.19 0.01 0.18 0.15 -0.07 -0.30 -0.30 0.12 9 6 -0.06 -0.02 0.04 0.10 0.02 0.03 0.01 -0.03 0.08 10 1 0.12 -0.30 -0.16 -0.19 0.31 0.06 -0.02 -0.14 -0.22 11 1 0.03 0.22 -0.01 0.04 -0.43 -0.17 0.09 -0.11 -0.21 12 1 0.09 0.22 0.06 -0.23 0.08 0.04 -0.10 0.41 0.12 13 16 0.03 -0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1371.0637 1371.2766 1407.9535 Red. masses -- 1.1458 1.1457 1.1501 Frc consts -- 1.2691 1.2693 1.3432 IR Inten -- 0.5020 0.4921 1.7934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.07 -0.02 0.03 -0.06 0.02 -0.03 2 1 0.21 0.02 0.11 -0.35 -0.04 -0.21 0.29 0.03 0.17 3 1 0.17 -0.13 0.13 -0.28 0.22 -0.20 0.23 -0.18 0.17 4 1 0.22 -0.04 0.01 -0.37 0.11 -0.02 0.30 -0.08 0.01 5 6 -0.06 -0.06 0.04 0.00 0.00 0.00 0.04 0.04 -0.03 6 1 0.16 0.38 -0.24 0.00 0.01 0.01 -0.12 -0.27 0.17 7 1 0.38 0.16 -0.24 0.00 0.00 -0.01 -0.27 -0.11 0.17 8 1 0.32 0.31 -0.02 -0.01 0.02 0.00 -0.22 -0.22 0.01 9 6 0.01 -0.04 -0.02 0.02 -0.07 -0.03 0.01 -0.06 -0.03 10 1 -0.12 0.16 0.13 -0.22 0.29 0.20 -0.17 0.24 0.17 11 1 0.03 0.20 0.11 0.05 0.36 0.21 0.04 0.29 0.17 12 1 -0.04 0.22 0.01 -0.11 0.37 0.02 -0.08 0.30 0.01 13 16 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.6935 1464.3807 1464.5213 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3056 1.3241 1.3243 IR Inten -- 0.0003 10.0432 10.2664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.01 0.01 0.02 -0.01 0.00 0.04 2 1 -0.05 0.05 -0.27 0.19 0.10 -0.13 0.29 0.20 -0.30 3 1 0.07 0.02 0.27 0.08 -0.19 -0.20 0.16 -0.32 -0.26 4 1 0.11 0.40 0.00 -0.17 -0.01 0.00 -0.25 0.10 0.00 5 6 -0.03 0.03 0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 6 1 0.07 0.02 -0.27 -0.02 0.41 0.33 -0.01 -0.01 0.04 7 1 -0.02 -0.07 0.27 0.41 -0.03 0.33 0.00 0.01 -0.04 8 1 0.30 -0.30 0.00 -0.22 -0.22 0.00 -0.04 0.05 0.00 9 6 0.04 0.01 0.00 0.01 -0.01 0.02 0.00 0.01 -0.04 10 1 -0.02 -0.07 -0.27 -0.18 0.08 -0.20 0.32 -0.17 0.27 11 1 -0.05 0.05 0.27 0.11 0.18 -0.12 -0.21 -0.29 0.31 12 1 -0.41 -0.11 0.00 -0.02 -0.17 0.00 -0.10 0.26 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 -- 1472.5271 1472.7189 1484.8014 Red. masses -- 1.0448 1.0449 1.0432 Frc consts -- 1.3348 1.3352 1.3550 IR Inten -- 24.7441 24.9639 42.0827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.00 0.01 0.00 -0.03 2 1 -0.06 0.01 -0.13 -0.07 0.08 -0.36 -0.25 -0.16 0.23 3 1 0.05 0.04 0.21 0.11 0.00 0.32 -0.13 0.26 0.23 4 1 0.10 0.24 0.00 0.12 0.51 0.00 0.23 -0.06 0.00 5 6 0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 6 1 -0.11 -0.04 0.38 -0.02 0.03 0.07 -0.01 0.30 0.23 7 1 0.04 0.11 -0.38 0.03 0.00 0.03 0.30 -0.02 0.23 8 1 -0.40 0.42 0.00 -0.05 0.00 -0.01 -0.17 -0.17 0.00 9 6 0.02 0.01 0.01 -0.04 -0.01 0.01 0.00 0.01 -0.03 10 1 -0.04 -0.06 -0.25 0.00 0.10 0.29 0.26 -0.14 0.23 11 1 -0.02 0.07 0.17 0.08 -0.06 -0.34 -0.16 -0.25 0.23 12 1 -0.30 -0.11 0.00 0.48 0.10 0.00 -0.06 0.23 0.00 13 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3073.5745 3074.6382 3074.7349 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7252 5.7287 5.7290 IR Inten -- 0.4100 3.0733 3.0884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 2 1 -0.07 0.28 0.10 0.05 -0.20 -0.07 0.10 -0.38 -0.14 3 1 -0.20 -0.20 0.10 0.14 0.14 -0.07 0.28 0.28 -0.14 4 1 0.03 -0.01 -0.34 -0.03 0.01 0.23 -0.05 0.01 0.45 5 6 -0.02 -0.02 0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 6 1 0.32 -0.09 0.11 0.40 -0.11 0.14 0.02 -0.01 0.01 7 1 -0.08 0.32 0.11 -0.11 0.40 0.14 -0.01 0.03 0.01 8 1 -0.03 -0.03 -0.38 -0.04 -0.04 -0.47 0.00 0.00 -0.03 9 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.01 10 1 -0.21 -0.20 0.10 0.18 0.18 -0.09 -0.26 -0.25 0.12 11 1 0.28 -0.08 0.10 -0.26 0.07 -0.09 0.34 -0.09 0.12 12 1 -0.01 0.03 -0.34 0.01 -0.03 0.30 -0.01 0.04 -0.40 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 -- 3183.4422 3184.5108 3184.5249 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6048 6.6222 6.6223 IR Inten -- 0.0002 8.3623 8.3235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.06 0.00 -0.01 -0.04 0.00 2 1 0.10 -0.37 -0.13 0.11 -0.43 -0.15 -0.08 0.30 0.11 3 1 -0.28 -0.27 0.13 -0.32 -0.31 0.16 0.23 0.22 -0.11 4 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 5 6 0.04 -0.04 0.00 0.01 -0.01 0.00 0.05 -0.06 0.00 6 1 -0.37 0.10 -0.13 -0.05 0.01 -0.02 -0.52 0.14 -0.19 7 1 -0.09 0.37 0.13 -0.01 0.05 0.02 -0.13 0.52 0.19 8 1 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 9 6 -0.05 -0.01 0.00 0.07 0.02 0.00 0.03 0.01 0.00 10 1 0.27 0.28 -0.13 -0.35 -0.35 0.17 -0.16 -0.16 0.08 11 1 0.37 -0.11 0.13 -0.47 0.14 -0.17 -0.21 0.06 -0.08 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 -- 3186.5446 3187.3760 3187.5053 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6439 6.6465 6.6470 IR Inten -- 3.0632 1.9337 1.9558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.02 0.00 0.04 0.03 -0.01 -0.06 2 1 -0.05 0.22 0.07 0.04 -0.17 -0.05 -0.07 0.30 0.10 3 1 -0.15 -0.15 0.07 0.13 0.13 -0.05 -0.21 -0.21 0.09 4 1 -0.04 0.01 0.41 0.03 -0.01 -0.33 -0.06 0.02 0.58 5 6 -0.02 -0.02 -0.06 -0.02 -0.02 -0.07 0.00 0.00 0.00 6 1 0.26 -0.08 0.09 0.30 -0.09 0.10 -0.02 0.01 -0.01 7 1 -0.07 0.26 0.09 -0.08 0.30 0.10 0.00 -0.01 0.00 8 1 0.03 0.03 0.51 0.04 0.04 0.59 0.00 0.00 -0.03 9 6 -0.01 0.02 -0.05 0.00 -0.02 0.04 0.01 -0.03 0.06 10 1 -0.16 -0.15 0.07 0.15 0.15 -0.06 0.20 0.19 -0.08 11 1 0.22 -0.06 0.07 -0.19 0.05 -0.06 -0.27 0.07 -0.09 12 1 0.01 -0.04 0.42 -0.01 0.04 -0.39 -0.01 0.05 -0.53 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 -- 305.51043 305.51852 492.22584 X 1.00000 -0.00310 0.00000 Y 0.00310 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28351 0.28350 0.17596 Rotational constants (GHZ): 5.90730 5.90714 3.66649 Zero-point vibrational energy 303500.0 (Joules/Mol) 72.53823 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.39 287.00 287.29 367.52 367.72 (Kelvin) 409.73 897.50 1013.09 1013.88 1320.74 1378.64 1379.13 1541.42 1541.53 1548.42 1972.65 1972.96 2025.73 2088.66 2106.91 2107.12 2118.64 2118.91 2136.30 4422.18 4423.71 4423.85 4580.26 4581.80 4581.82 4584.72 4585.92 4586.10 Zero-point correction= 0.115597 (Hartree/Particle) Thermal correction to Energy= 0.122219 Thermal correction to Enthalpy= 0.123163 Thermal correction to Gibbs Free Energy= 0.086258 Sum of electronic and zero-point Energies= -517.567679 Sum of electronic and thermal Energies= -517.561057 Sum of electronic and thermal Enthalpies= -517.560113 Sum of electronic and thermal Free Energies= -517.597017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.693 22.441 77.672 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 13.398 Vibration 1 0.622 1.889 2.524 Vibration 2 0.638 1.841 2.138 Vibration 3 0.638 1.840 2.136 Vibration 4 0.666 1.754 1.693 Vibration 5 0.666 1.753 1.692 Vibration 6 0.683 1.702 1.505 Q Log10(Q) Ln(Q) Total Bot 0.210835D-39 -39.676058 -91.357500 Total V=0 0.312442D+14 13.494770 31.072856 Vib (Bot) 0.103379D-51 -51.985569 -119.701197 Vib (Bot) 1 0.124545D+01 0.095328 0.219501 Vib (Bot) 2 0.999816D+00 -0.000080 -0.000184 Vib (Bot) 3 0.998697D+00 -0.000566 -0.001304 Vib (Bot) 4 0.762078D+00 -0.118000 -0.271706 Vib (Bot) 5 0.761600D+00 -0.118273 -0.272334 Vib (Bot) 6 0.673417D+00 -0.171716 -0.395391 Vib (V=0) 0.153200D+02 1.185259 2.729160 Vib (V=0) 1 0.184207D+01 0.265307 0.610891 Vib (V=0) 2 0.161787D+01 0.208944 0.481110 Vib (V=0) 3 0.161687D+01 0.208675 0.480491 Vib (V=0) 4 0.141146D+01 0.149669 0.344626 Vib (V=0) 5 0.141106D+01 0.149546 0.344343 Vib (V=0) 6 0.133874D+01 0.126697 0.291731 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767292D+05 4.884960 11.248037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002923 0.000003101 -0.000001731 2 1 -0.000000940 -0.000000402 0.000000729 3 1 0.000001259 0.000000029 -0.000000099 4 1 0.000000980 -0.000002600 0.000003003 5 6 0.000000245 -0.000001069 0.000001885 6 1 0.000000188 -0.000000281 -0.000000065 7 1 0.000000015 0.000000368 -0.000000817 8 1 -0.000001407 0.000001973 -0.000005646 9 6 0.000006069 0.000001238 -0.000000348 10 1 -0.000000506 0.000000023 -0.000000165 11 1 -0.000000426 0.000000507 0.000000318 12 1 0.000001729 0.000001483 0.000001869 13 16 -0.000010129 -0.000004371 0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010129 RMS 0.000002559 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 0.00165 0.00642 0.00643 Eigenvalues --- 0.00993 0.04581 0.04909 0.04968 0.04972 Eigenvalues --- 0.06156 0.06157 0.10055 0.10103 0.10195 Eigenvalues --- 0.10196 0.10486 0.10487 0.14577 0.14580 Eigenvalues --- 0.17286 0.26014 0.29071 0.29105 0.53297 Eigenvalues --- 0.55092 0.55110 0.74673 0.76430 0.76433 Eigenvalues --- 0.86377 0.88773 0.88777 Angle between quadratic step and forces= 75.74 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000008 0.000004 0.000001 0.000007 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.99088 0.00000 0.00000 -0.00001 -0.00001 -2.99089 Y1 -0.84147 0.00000 0.00000 -0.00008 -0.00009 -0.84157 Z1 -0.50165 0.00000 0.00000 0.00008 0.00010 -0.50154 X2 -3.49088 0.00000 0.00000 -0.00045 -0.00044 -3.49132 Y2 -2.73140 0.00000 0.00000 0.00032 0.00031 -2.73109 Z2 0.15661 0.00000 0.00000 0.00091 0.00094 0.15755 X3 -4.40295 0.00000 0.00000 0.00019 0.00019 -4.40276 Y3 0.51050 0.00000 0.00000 0.00049 0.00048 0.51098 Z3 0.15667 0.00000 0.00000 -0.00069 -0.00065 0.15601 X4 -2.81760 0.00000 0.00000 0.00022 0.00020 -2.81739 Y4 -0.79268 0.00000 0.00000 -0.00110 -0.00111 -0.79379 Z4 -2.55620 0.00000 0.00000 0.00008 0.00011 -2.55609 X5 2.22421 0.00000 0.00000 -0.00003 -0.00003 2.22418 Y5 -2.16939 0.00000 0.00000 0.00008 0.00007 -2.16932 Z5 -0.50163 0.00000 0.00000 -0.00019 -0.00020 -0.50183 X6 4.11089 0.00000 0.00000 -0.00002 -0.00001 4.11088 Y6 -1.65741 0.00000 0.00000 0.00001 0.00001 -1.65740 Z6 0.15672 0.00000 0.00000 -0.00017 -0.00019 0.15653 X7 1.75943 0.00000 0.00000 -0.00002 -0.00001 1.75943 Y7 -4.06830 0.00000 0.00000 0.00001 0.00000 -4.06829 Z7 0.15661 0.00000 0.00000 -0.00039 -0.00040 0.15621 X8 2.09540 0.00000 0.00000 -0.00008 -0.00009 2.09531 Y8 -2.04365 0.00000 0.00000 0.00033 0.00032 -2.04332 Z8 -2.55618 -0.00001 0.00000 -0.00018 -0.00020 -2.55638 X9 0.76670 0.00001 0.00000 0.00005 0.00005 0.76675 Y9 3.01089 0.00000 0.00000 0.00001 0.00000 3.01090 Z9 -0.50162 0.00000 0.00000 0.00010 0.00010 -0.50152 X10 -0.62011 0.00000 0.00000 -0.00021 -0.00021 -0.62032 Y10 4.38884 0.00000 0.00000 -0.00008 -0.00009 4.38875 Z10 0.15652 0.00000 0.00000 -0.00025 -0.00024 0.15628 X11 2.64351 0.00000 0.00000 -0.00014 -0.00014 2.64337 Y11 3.55785 0.00000 0.00000 0.00017 0.00017 3.55802 Z11 0.15681 0.00000 0.00000 0.00052 0.00051 0.15732 X12 0.72247 0.00000 0.00000 0.00054 0.00052 0.72300 Y12 2.83638 0.00000 0.00000 -0.00002 -0.00003 2.83635 Z12 -2.55618 0.00000 0.00000 0.00010 0.00010 -2.55608 X13 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 Y13 -0.00002 0.00000 0.00000 -0.00004 -0.00005 -0.00007 Z13 0.98488 0.00000 0.00000 0.00002 0.00002 0.98490 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 18:27:43 2014.