Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106054/Gau-11620.inp" -scrdir="/home/scan-user-1/run/106054/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11621. 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. 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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 16-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813864.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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; ------------------ SMe3 freq analysis ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. 0.52122 C 0. 1.64411 -0.26549 H -0.8911 2.16971 0.08291 H 0.8911 2.16971 0.08291 H 0. 1.54881 -1.35269 C 1.42384 -0.82206 -0.26549 H 2.32458 -0.31314 0.08291 H 1.43348 -1.85657 0.08291 H 1.34131 -0.7744 -1.35269 C -1.42384 -0.82206 -0.26549 H -1.43348 -1.85657 0.08291 H -2.32458 -0.31314 0.08291 H -1.34131 -0.7744 -1.35269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521217 2 6 0 0.000000 1.644113 -0.265491 3 1 0 -0.891100 2.169714 0.082906 4 1 0 0.891100 2.169714 0.082906 5 1 0 0.000000 1.548807 -1.352691 6 6 0 1.423843 -0.822056 -0.265491 7 1 0 2.324578 -0.313142 0.082906 8 1 0 1.433478 -1.856572 0.082906 9 1 0 1.341307 -0.774404 -1.352691 10 6 0 -1.423843 -0.822056 -0.265491 11 1 0 -1.433478 -1.856572 0.082906 12 1 0 -2.324578 -0.313142 0.082906 13 1 0 -1.341307 -0.774404 -1.352691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822640 0.000000 3 H 2.386176 1.091648 0.000000 4 H 2.386176 1.091648 1.782200 0.000000 5 H 2.431118 1.091369 1.800145 1.800145 0.000000 6 C 1.822639 2.847687 3.798819 3.058739 2.971586 7 H 2.386176 3.058740 4.062654 2.866955 3.306275 8 H 2.386176 3.798820 4.649155 4.062653 3.963887 9 H 2.431119 2.971588 3.963888 3.306275 2.682613 10 C 1.822639 2.847687 3.058739 3.798819 2.971586 11 H 2.386176 3.798820 4.062653 4.649155 3.963887 12 H 2.386176 3.058740 2.866955 4.062654 3.306275 13 H 2.431119 2.971588 3.306275 3.963888 2.682613 6 7 8 9 10 6 C 0.000000 7 H 1.091649 0.000000 8 H 1.091649 1.782200 0.000000 9 H 1.091369 1.800145 1.800145 0.000000 10 C 2.847686 3.798820 3.058739 2.971587 0.000000 11 H 3.058739 4.062654 2.866956 3.306276 1.091649 12 H 3.798820 4.649156 4.062654 3.963889 1.091649 13 H 2.971587 3.963889 3.306276 2.682614 1.091369 11 12 13 11 H 0.000000 12 H 1.782200 0.000000 13 H 1.800145 1.800145 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group CS[SG(CHS),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.376563 0.360371 0.000000 2 6 0 -1.328554 1.004259 0.000000 3 1 0 -1.440250 1.624873 0.891100 4 1 0 -1.440250 1.624873 -0.891100 5 1 0 -2.048127 0.183710 0.000000 6 6 0 0.376563 -0.777471 -1.423843 7 1 0 0.276405 -0.168914 -2.324578 8 1 0 1.343537 -1.283994 -1.433478 9 1 0 -0.441852 -1.494738 -1.341307 10 6 0 0.376563 -0.777471 1.423843 11 1 0 1.343537 -1.283994 1.433478 12 1 0 0.276405 -0.168914 2.324578 13 1 0 -0.441852 -1.494738 1.341307 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072047 5.9072039 3.6665996 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 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 185.9407473258 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27043753. 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) = -517.683274377 A.U. after 12 cycles NFock= 12 Conv=0.18D-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 symmetry-blocked form, NReq=26993304. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 6.84D-15 3.70D-09 XBig12= 3.65D+01 2.76D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.84D-15 3.70D-09 XBig12= 2.87D+00 5.11D-01. 27 vectors produced by pass 2 Test12= 6.84D-15 3.70D-09 XBig12= 5.78D-02 5.16D-02. 27 vectors produced by pass 3 Test12= 6.84D-15 3.70D-09 XBig12= 1.95D-04 2.55D-03. 27 vectors produced by pass 4 Test12= 6.84D-15 3.70D-09 XBig12= 4.02D-07 8.71D-05. 14 vectors produced by pass 5 Test12= 6.84D-15 3.70D-09 XBig12= 3.10D-10 2.44D-06. 3 vectors produced by pass 6 Test12= 6.84D-15 3.70D-09 XBig12= 2.22D-13 7.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 152 with 27 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 -10.41827 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81206 -0.66854 -0.66214 -0.66214 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60266 -0.58060 -0.58060 Alpha occ. eigenvalues -- -0.51514 Alpha virt. eigenvalues -- -0.17627 -0.17627 -0.13427 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05810 -0.05753 -0.02777 -0.02777 -0.00492 Alpha virt. eigenvalues -- -0.00492 0.01356 0.16085 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23370 0.23370 0.25273 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39643 0.45549 0.48796 0.48796 0.56392 Alpha virt. eigenvalues -- 0.58601 0.59307 0.59308 0.65035 0.65035 Alpha virt. eigenvalues -- 0.65524 0.66932 0.71073 0.71073 0.71729 Alpha virt. eigenvalues -- 0.71729 0.71836 0.80387 0.80387 1.09275 Alpha virt. eigenvalues -- 1.10801 1.10801 1.21622 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31733 1.31733 1.39897 1.74935 1.81884 Alpha virt. eigenvalues -- 1.81884 1.82559 1.82572 1.84391 1.84391 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89721 1.91311 1.91311 Alpha virt. eigenvalues -- 2.14998 2.14998 2.15219 2.15338 2.16386 Alpha virt. eigenvalues -- 2.16386 2.38458 2.42221 2.42221 2.59519 Alpha virt. eigenvalues -- 2.59519 2.62125 2.63294 2.63877 2.63877 Alpha virt. eigenvalues -- 2.93719 2.99002 2.99002 3.18692 3.20237 Alpha virt. eigenvalues -- 3.20237 3.21831 3.22609 3.22609 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971354 0.250598 -0.030590 -0.030590 -0.032216 0.250596 2 C 0.250598 5.162946 0.381878 0.381878 0.376176 -0.030115 3 H -0.030590 0.381878 0.462097 -0.014794 -0.018447 0.002099 4 H -0.030590 0.381878 -0.014794 0.462097 -0.018447 -0.000573 5 H -0.032216 0.376176 -0.018447 -0.018447 0.492220 -0.004101 6 C 0.250596 -0.030115 0.002099 -0.000573 -0.004101 5.162943 7 H -0.030589 -0.000573 0.000001 0.001494 -0.000283 0.381878 8 H -0.030589 0.002099 -0.000052 0.000001 0.000005 0.381878 9 H -0.032216 -0.004101 0.000005 -0.000283 0.004024 0.376177 10 C 0.250596 -0.030115 -0.000573 0.002099 -0.004101 -0.030115 11 H -0.030589 0.002099 0.000001 -0.000052 0.000005 -0.000573 12 H -0.030589 -0.000573 0.001494 0.000001 -0.000283 0.002099 13 H -0.032216 -0.004101 -0.000283 0.000005 0.004024 -0.004101 7 8 9 10 11 12 1 S -0.030589 -0.030589 -0.032216 0.250596 -0.030589 -0.030589 2 C -0.000573 0.002099 -0.004101 -0.030115 0.002099 -0.000573 3 H 0.000001 -0.000052 0.000005 -0.000573 0.000001 0.001494 4 H 0.001494 0.000001 -0.000283 0.002099 -0.000052 0.000001 5 H -0.000283 0.000005 0.004024 -0.004101 0.000005 -0.000283 6 C 0.381878 0.381878 0.376177 -0.030115 -0.000573 0.002099 7 H 0.462098 -0.014795 -0.018447 0.002099 0.000001 -0.000052 8 H -0.014795 0.462099 -0.018447 -0.000573 0.001494 0.000001 9 H -0.018447 -0.018447 0.492221 -0.004101 -0.000283 0.000005 10 C 0.002099 -0.000573 -0.004101 5.162943 0.381878 0.381878 11 H 0.000001 0.001494 -0.000283 0.381878 0.462099 -0.014795 12 H -0.000052 0.000001 0.000005 0.381878 -0.014795 0.462098 13 H 0.000005 -0.000283 0.004024 0.376177 -0.018447 -0.018447 13 1 S -0.032216 2 C -0.004101 3 H -0.000283 4 H 0.000005 5 H 0.004024 6 C -0.004101 7 H 0.000005 8 H -0.000283 9 H 0.004024 10 C 0.376177 11 H -0.018447 12 H -0.018447 13 H 0.492221 Mulliken charges: 1 1 S 0.557041 2 C -0.488097 3 H 0.217164 4 H 0.217164 5 H 0.201422 6 C -0.488093 7 H 0.217163 8 H 0.217163 9 H 0.201420 10 C -0.488093 11 H 0.217163 12 H 0.217163 13 H 0.201420 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557041 2 C 0.147653 6 C 0.147653 10 C 0.147653 APT charges: 1 1 S 0.387883 2 C -0.005632 3 H 0.082590 4 H 0.082590 5 H 0.044489 6 C -0.005629 7 H 0.082588 8 H 0.082589 9 H 0.044493 10 C -0.005629 11 H 0.082589 12 H 0.082588 13 H 0.044493 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387883 2 C 0.204036 6 C 0.204041 10 C 0.204041 Electronic spatial extent (au): = 413.9519 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6971 Y= -0.6671 Z= 0.0000 Tot= 0.9649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9337 YY= -26.5935 ZZ= -22.8906 XY= -3.8692 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4611 YY= -1.1209 ZZ= 2.5820 XY= -3.8692 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2404 YYY= 0.1785 ZZZ= 0.0000 XYY= -3.2184 XXY= -1.2404 XXZ= 0.0000 XZZ= 2.6465 YZZ= -1.6295 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3560 YYYY= -148.6900 ZZZZ= -194.2055 XXXY= 28.4394 XXXZ= 0.0000 YYYX= 30.2982 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.2923 XXZZ= -59.8938 YYZZ= -55.3591 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.2153 N-N= 1.859407473258D+02 E-N=-1.583505390239D+03 KE= 5.151290797104D+02 Symmetry A' KE= 4.359998683717D+02 Symmetry A" KE= 7.912921133872D+01 Exact polarizability: 45.458 -6.494 46.030 0.000 0.000 52.243 Approx polarizability: 64.830 -7.154 65.459 0.000 0.000 72.305 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.1590 -0.0026 -0.0020 -0.0019 5.9042 8.0810 Low frequencies --- 163.3767 200.9442 201.5661 Diagonal vibrational polarizability: 0.9533952 0.9496370 0.9108106 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 -- 163.3767 200.9438 201.5656 Red. masses -- 1.0178 1.0384 1.0385 Frc consts -- 0.0160 0.0247 0.0249 IR Inten -- 0.0000 0.0583 0.0578 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 -0.01 3 1 -0.11 -0.26 0.15 0.04 0.03 0.00 0.13 0.39 -0.26 4 1 0.11 0.26 0.15 0.04 0.03 0.00 -0.13 -0.39 -0.26 5 1 0.00 0.00 -0.34 0.00 0.05 0.00 0.00 0.00 0.45 6 6 0.01 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.02 -0.01 7 1 -0.33 -0.04 0.02 -0.43 -0.04 0.02 -0.20 0.03 0.02 8 1 0.14 0.24 -0.18 0.13 0.28 -0.25 0.11 0.20 -0.14 9 1 0.21 -0.22 0.17 0.21 -0.24 0.21 0.16 -0.13 0.08 10 6 -0.01 0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 11 1 -0.14 -0.24 -0.18 0.13 0.28 0.25 -0.11 -0.20 -0.14 12 1 0.33 0.04 0.02 -0.43 -0.04 -0.02 0.20 -0.03 0.02 13 1 -0.21 0.22 0.17 0.21 -0.24 -0.21 -0.16 0.13 0.08 4 5 6 A' A" A' Frequencies -- 255.8800 256.1409 285.6419 Red. masses -- 2.5386 2.5386 2.8095 Frc consts -- 0.0979 0.0981 0.1351 IR Inten -- 0.0844 0.0856 0.0189 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.07 0.00 0.00 0.00 -0.09 0.12 0.12 0.00 2 6 -0.04 0.13 0.00 0.00 0.00 0.24 0.01 -0.17 0.00 3 1 0.01 0.15 0.00 0.25 -0.08 0.33 -0.15 -0.20 0.00 4 1 0.01 0.15 0.00 -0.25 0.08 0.33 -0.15 -0.20 0.00 5 1 -0.11 0.19 0.00 0.00 0.00 0.38 0.22 -0.35 0.00 6 6 0.08 -0.13 0.16 0.15 -0.08 -0.04 -0.12 -0.02 0.11 7 1 0.11 -0.34 0.01 0.19 -0.15 -0.09 -0.19 -0.15 0.03 8 1 0.12 -0.06 0.36 0.20 0.01 0.11 -0.19 -0.16 0.04 9 1 0.13 -0.18 0.25 0.21 -0.15 -0.07 -0.20 0.09 0.35 10 6 0.08 -0.13 -0.16 -0.15 0.08 -0.04 -0.12 -0.02 -0.11 11 1 0.12 -0.06 -0.36 -0.20 -0.01 0.11 -0.19 -0.16 -0.04 12 1 0.11 -0.34 -0.01 -0.19 0.15 -0.09 -0.19 -0.15 -0.03 13 1 0.13 -0.18 -0.25 -0.21 0.15 -0.07 -0.20 0.09 -0.35 7 8 9 A' A' A" Frequencies -- 623.7908 704.1513 704.1568 Red. masses -- 4.9194 6.1149 6.1173 Frc consts -- 1.1278 1.7864 1.7871 IR Inten -- 2.3465 1.1440 1.1439 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 -0.11 0.00 -0.17 0.18 0.00 0.00 0.00 0.25 2 6 0.28 -0.13 0.00 0.40 -0.16 0.00 0.00 0.00 0.04 3 1 0.31 -0.09 -0.02 0.33 -0.11 -0.04 -0.20 0.09 -0.05 4 1 0.31 -0.09 0.02 0.33 -0.11 0.04 0.20 -0.09 -0.05 5 1 0.13 -0.01 0.00 0.30 -0.07 0.00 0.00 0.00 -0.06 6 6 -0.02 0.18 0.25 -0.01 -0.11 -0.19 0.02 -0.24 -0.29 7 1 0.03 0.20 0.26 0.02 -0.23 -0.27 -0.05 -0.09 -0.17 8 1 0.00 0.23 0.23 0.02 -0.04 0.05 0.01 -0.26 -0.31 9 1 0.03 0.09 0.08 0.01 -0.14 -0.08 -0.05 -0.16 -0.21 10 6 -0.02 0.18 -0.25 -0.01 -0.11 0.19 -0.02 0.24 -0.29 11 1 0.00 0.23 -0.23 0.02 -0.04 -0.05 -0.01 0.26 -0.31 12 1 0.03 0.20 -0.26 0.02 -0.23 0.27 0.05 0.09 -0.17 13 1 0.03 0.09 -0.08 0.01 -0.14 0.08 0.05 0.16 -0.20 10 11 12 A" A' A" Frequencies -- 918.0489 958.3768 958.3789 Red. masses -- 1.1572 1.1709 1.1709 Frc consts -- 0.5746 0.6336 0.6336 IR Inten -- 0.0000 1.1047 1.1140 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.07 0.04 0.08 0.00 0.00 0.00 -0.03 3 1 -0.33 0.17 -0.10 -0.33 -0.07 0.06 0.17 -0.08 0.04 4 1 0.33 -0.17 -0.10 -0.33 -0.07 -0.06 -0.17 0.08 0.04 5 1 0.00 0.00 -0.17 0.50 -0.32 0.00 0.00 0.00 0.10 6 6 -0.04 0.04 -0.03 -0.05 -0.01 0.00 0.05 0.05 -0.03 7 1 0.09 -0.27 -0.26 0.12 -0.01 -0.02 -0.13 -0.26 -0.22 8 1 0.02 0.15 0.35 0.07 0.22 0.21 -0.09 -0.21 -0.02 9 1 0.10 -0.11 0.09 0.10 -0.20 -0.21 -0.05 0.23 0.45 10 6 0.04 -0.04 -0.03 -0.05 -0.01 0.00 -0.05 -0.05 -0.03 11 1 -0.02 -0.15 0.35 0.07 0.22 -0.21 0.09 0.21 -0.02 12 1 -0.09 0.27 -0.26 0.12 -0.01 0.02 0.13 0.26 -0.22 13 1 -0.10 0.11 0.09 0.10 -0.20 0.21 0.05 -0.23 0.45 13 14 15 A' A" A' Frequencies -- 1071.5317 1071.5940 1076.4340 Red. masses -- 1.3299 1.3296 1.3692 Frc consts -- 0.8996 0.8995 0.9347 IR Inten -- 11.2696 11.2546 11.9022 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 0.00 0.00 0.00 0.04 -0.04 -0.04 0.00 2 6 0.03 0.04 0.00 0.00 0.00 -0.12 0.04 0.08 0.00 3 1 -0.12 -0.02 0.02 0.42 -0.24 0.11 -0.25 -0.06 0.06 4 1 -0.12 -0.02 -0.02 -0.42 0.24 0.11 -0.25 -0.06 -0.06 5 1 0.20 -0.12 0.00 0.00 0.00 0.24 0.38 -0.22 0.00 6 6 0.04 -0.08 0.05 -0.07 0.01 -0.02 0.07 0.04 -0.03 7 1 -0.07 0.33 0.34 0.12 -0.10 -0.11 -0.15 -0.15 -0.13 8 1 0.02 -0.11 -0.37 0.03 0.20 0.27 -0.08 -0.23 -0.09 9 1 -0.11 0.06 -0.21 0.10 -0.19 -0.11 -0.06 0.24 0.36 10 6 0.04 -0.08 -0.05 0.07 -0.01 -0.02 0.07 0.04 0.03 11 1 0.02 -0.11 0.37 -0.03 -0.20 0.27 -0.08 -0.23 0.09 12 1 -0.07 0.33 -0.34 -0.12 0.10 -0.11 -0.15 -0.15 0.13 13 1 -0.11 0.06 0.21 -0.10 0.19 -0.11 -0.06 0.24 -0.36 16 17 18 A' A" A' Frequencies -- 1371.1296 1371.1341 1408.0933 Red. masses -- 1.1459 1.1458 1.1500 Frc consts -- 1.2692 1.2692 1.3434 IR Inten -- 0.5034 0.5093 1.7741 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.08 -0.04 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 3 1 -0.44 0.11 -0.16 0.01 0.01 0.00 0.31 -0.08 0.11 4 1 -0.44 0.11 0.16 -0.01 -0.01 0.00 0.31 -0.08 -0.11 5 1 -0.33 0.31 0.00 0.00 0.00 -0.02 0.23 -0.22 0.00 6 6 0.00 -0.03 -0.03 0.00 0.05 0.06 0.00 -0.04 -0.05 7 1 -0.03 0.20 0.13 0.04 -0.35 -0.22 -0.03 0.29 0.18 8 1 0.08 0.11 0.20 -0.11 -0.18 -0.36 0.10 0.15 0.29 9 1 -0.08 0.10 0.18 0.11 -0.15 -0.34 -0.10 0.12 0.27 10 6 0.00 -0.03 0.03 0.00 -0.05 0.06 0.00 -0.04 0.05 11 1 0.08 0.11 -0.20 0.11 0.18 -0.36 0.10 0.15 -0.29 12 1 -0.03 0.20 -0.13 -0.04 0.35 -0.22 -0.03 0.29 -0.18 13 1 -0.08 0.10 -0.18 -0.11 0.15 -0.34 -0.10 0.12 -0.27 19 20 21 A" A" A' Frequencies -- 1451.8344 1464.3932 1464.4147 Red. masses -- 1.0515 1.0479 1.0480 Frc consts -- 1.3059 1.3240 1.3241 IR Inten -- 0.0002 9.6944 9.8881 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.04 0.00 3 1 -0.24 -0.14 0.04 0.04 0.02 -0.01 0.05 0.42 -0.31 4 1 0.24 0.14 0.04 -0.04 -0.02 -0.01 0.05 0.42 0.31 5 1 0.00 0.00 0.42 0.00 0.00 -0.07 0.21 -0.23 0.00 6 6 0.02 -0.02 0.02 0.04 0.02 -0.01 0.02 0.02 -0.01 7 1 -0.19 -0.18 -0.07 -0.46 0.04 0.06 -0.23 0.06 0.06 8 1 0.15 0.23 0.03 -0.12 -0.26 0.34 -0.09 -0.20 0.19 9 1 -0.25 0.26 -0.21 0.07 -0.07 -0.25 0.09 -0.09 -0.11 10 6 -0.02 0.02 0.02 -0.04 -0.02 -0.01 0.02 0.02 0.01 11 1 -0.15 -0.23 0.03 0.12 0.26 0.34 -0.09 -0.20 -0.19 12 1 0.19 0.18 -0.07 0.46 -0.04 0.06 -0.23 0.06 -0.06 13 1 0.25 -0.26 -0.21 -0.07 0.07 -0.25 0.09 -0.09 0.11 22 23 24 A' A" A' Frequencies -- 1472.8362 1472.9564 1484.9538 Red. masses -- 1.0449 1.0450 1.0432 Frc consts -- 1.3355 1.3358 1.3553 IR Inten -- 25.1175 25.3095 42.0888 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 2 6 0.01 0.01 0.00 0.00 0.00 -0.05 -0.02 -0.03 0.00 3 1 -0.03 -0.05 0.03 -0.35 -0.19 0.05 0.03 0.30 -0.22 4 1 -0.03 -0.05 -0.03 0.35 0.19 0.05 0.03 0.30 0.22 5 1 -0.03 0.03 0.00 0.00 0.00 0.58 0.16 -0.17 0.00 6 6 -0.03 0.02 -0.02 -0.01 0.02 -0.01 -0.02 -0.02 0.01 7 1 0.27 0.23 0.10 0.08 0.13 0.06 0.36 -0.05 -0.06 8 1 -0.17 -0.26 -0.07 -0.12 -0.21 0.00 0.10 0.22 -0.28 9 1 0.29 -0.31 0.27 0.19 -0.19 0.11 -0.08 0.09 0.20 10 6 -0.03 0.02 0.02 0.01 -0.02 -0.01 -0.02 -0.02 -0.01 11 1 -0.17 -0.26 0.07 0.12 0.21 0.00 0.10 0.22 0.28 12 1 0.27 0.23 -0.10 -0.08 -0.13 0.06 0.36 -0.05 0.06 13 1 0.29 -0.31 -0.27 -0.19 0.19 0.11 -0.08 0.09 -0.20 25 26 27 A' A" A' Frequencies -- 3073.3895 3074.5239 3074.5447 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7244 5.7281 5.7282 IR Inten -- 0.4100 3.1042 3.1040 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 3 1 -0.03 0.18 0.26 0.00 0.00 -0.01 -0.04 0.26 0.38 4 1 -0.03 0.18 -0.26 0.00 0.00 -0.01 -0.04 0.26 -0.38 5 1 -0.22 -0.26 0.00 0.00 0.00 0.00 -0.32 -0.38 0.00 6 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 7 1 -0.03 0.19 -0.27 0.04 -0.23 0.32 0.02 -0.13 0.19 8 1 0.29 -0.15 0.00 -0.36 0.18 0.00 -0.20 0.10 0.00 9 1 -0.27 -0.23 0.03 0.32 0.28 -0.04 0.18 0.16 -0.02 10 6 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.01 0.01 11 1 0.29 -0.15 0.00 0.36 -0.18 0.00 -0.20 0.10 0.00 12 1 -0.03 0.19 0.27 -0.04 0.23 0.32 0.02 -0.13 -0.19 13 1 -0.27 -0.23 -0.03 -0.32 -0.28 -0.04 0.18 0.16 0.02 28 29 30 A" A' A" Frequencies -- 3182.8434 3183.9120 3183.9191 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6023 6.6196 6.6196 IR Inten -- 0.0004 8.3692 8.3816 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.08 3 1 0.04 -0.23 -0.33 0.00 0.00 0.00 -0.05 0.33 0.47 4 1 -0.04 0.23 -0.33 0.00 0.00 0.00 0.05 -0.33 0.47 5 1 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 6 6 -0.03 0.03 -0.03 -0.04 0.04 -0.03 -0.02 0.02 -0.02 7 1 0.03 -0.23 0.34 0.04 -0.28 0.41 0.02 -0.16 0.24 8 1 0.36 -0.19 -0.01 0.44 -0.23 -0.01 0.25 -0.13 0.00 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.03 -0.04 0.04 0.03 0.02 -0.02 -0.02 11 1 -0.36 0.19 -0.01 0.44 -0.23 0.01 -0.25 0.13 0.00 12 1 -0.03 0.23 0.34 0.04 -0.28 -0.41 -0.02 0.16 0.24 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 31 32 33 A' A" A' Frequencies -- 3186.5790 3187.5405 3187.5726 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6441 6.6474 6.6475 IR Inten -- 3.0633 1.8702 1.8842 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.05 0.00 0.00 0.00 0.00 0.03 0.07 0.00 3 1 0.03 -0.13 -0.20 0.00 0.00 0.00 0.04 -0.19 -0.30 4 1 0.03 -0.13 0.20 0.00 0.00 0.00 0.04 -0.19 0.30 5 1 -0.29 -0.33 0.00 0.00 0.00 0.00 -0.43 -0.50 0.00 6 6 0.05 0.03 -0.02 -0.05 -0.03 0.02 -0.03 -0.02 0.01 7 1 0.03 -0.14 0.21 -0.04 0.17 -0.25 -0.02 0.09 -0.13 8 1 -0.22 0.12 0.00 0.26 -0.15 0.00 0.15 -0.08 0.00 9 1 -0.35 -0.30 0.04 0.42 0.36 -0.05 0.24 0.20 -0.03 10 6 0.05 0.03 0.02 0.05 0.03 0.02 -0.03 -0.02 -0.01 11 1 -0.22 0.12 0.00 -0.26 0.15 0.00 0.15 -0.08 0.00 12 1 0.03 -0.14 -0.21 0.04 -0.17 -0.25 -0.02 0.09 0.13 13 1 -0.35 -0.30 -0.04 -0.42 -0.36 -0.05 0.24 0.20 0.03 ------------------- - 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 -- 305.51527 305.51530 492.21115 X -0.69140 0.00000 0.72247 Y 0.72247 0.00000 0.69140 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28350 0.28350 0.17597 Rotational constants (GHZ): 5.90720 5.90720 3.66660 Zero-point vibrational energy 303532.0 (Joules/Mol) 72.54588 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 235.06 289.11 290.01 368.15 368.53 (Kelvin) 410.97 897.49 1013.12 1013.12 1320.87 1378.89 1378.89 1541.69 1541.78 1548.75 1972.75 1972.75 2025.93 2088.86 2106.93 2106.96 2119.08 2119.25 2136.51 4421.92 4423.55 4423.58 4579.40 4580.93 4580.94 4584.77 4586.15 4586.20 Zero-point correction= 0.115609 (Hartree/Particle) Thermal correction to Energy= 0.122221 Thermal correction to Enthalpy= 0.123165 Thermal correction to Gibbs Free Energy= 0.086288 Sum of electronic and zero-point Energies= -517.567665 Sum of electronic and thermal Energies= -517.561053 Sum of electronic and thermal Enthalpies= -517.560109 Sum of electronic and thermal Free Energies= -517.596987 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.695 22.432 77.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.918 16.470 13.342 Vibration 1 0.623 1.887 2.510 Vibration 2 0.638 1.839 2.124 Vibration 3 0.638 1.838 2.119 Vibration 4 0.666 1.753 1.690 Vibration 5 0.666 1.752 1.688 Vibration 6 0.683 1.700 1.500 Q Log10(Q) Ln(Q) Total Bot 0.204419D-39 -39.689479 -91.388403 Total V=0 0.306873D+14 13.486958 31.054869 Vib (Bot) 0.100234D-51 -51.998985 -119.732087 Vib (Bot) 1 0.123612D+01 0.092062 0.211980 Vib (Bot) 2 0.991935D+00 -0.003517 -0.008097 Vib (Bot) 3 0.988639D+00 -0.004962 -0.011426 Vib (Bot) 4 0.760601D+00 -0.118843 -0.273646 Vib (Bot) 5 0.759731D+00 -0.119340 -0.274791 Vib (Bot) 6 0.671068D+00 -0.173234 -0.398885 Vib (V=0) 0.150471D+02 1.177452 2.711184 Vib (V=0) 1 0.183342D+01 0.263261 0.606181 Vib (V=0) 2 0.161083D+01 0.207049 0.476747 Vib (V=0) 3 0.160788D+01 0.206255 0.474919 Vib (V=0) 4 0.141023D+01 0.149289 0.343751 Vib (V=0) 5 0.140950D+01 0.149065 0.343235 Vib (V=0) 6 0.133686D+01 0.126085 0.290322 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767282D+05 4.884955 11.248025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000000196 -0.000011888 2 6 0.000000000 0.000050064 0.000053956 3 1 0.000032157 -0.000021724 -0.000018651 4 1 -0.000032157 -0.000021724 -0.000018651 5 1 0.000000000 -0.000002154 -0.000011389 6 6 0.000045005 -0.000024798 0.000048801 7 1 -0.000033359 -0.000018250 -0.000018192 8 1 -0.000002309 0.000038345 -0.000018583 9 1 -0.000005129 0.000002570 -0.000008713 10 6 -0.000045005 -0.000024798 0.000048801 11 1 0.000002309 0.000038345 -0.000018583 12 1 0.000033359 -0.000018250 -0.000018192 13 1 0.000005129 0.000002570 -0.000008713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053956 RMS 0.000026243 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 --- 0.00104 0.00167 0.00169 0.00645 0.00646 Eigenvalues --- 0.00999 0.04581 0.04910 0.04970 0.04971 Eigenvalues --- 0.06156 0.06156 0.10056 0.10105 0.10197 Eigenvalues --- 0.10197 0.10487 0.10487 0.14577 0.14578 Eigenvalues --- 0.17287 0.26023 0.29072 0.29074 0.53286 Eigenvalues --- 0.55082 0.55084 0.74644 0.76428 0.76429 Eigenvalues --- 0.86375 0.88749 0.88750 Angle between quadratic step and forces= 64.98 degrees. ClnCor: largest displacement from symmetrization is 1.53D-11 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.37D-15 for atom 2. TrRot= 0.000000 0.000005 0.000040 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 Z1 0.98496 -0.00001 0.00000 0.00010 0.00014 0.98510 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.10692 0.00005 0.00000 0.00002 0.00003 3.10695 Z2 -0.50171 0.00005 0.00000 0.00005 0.00009 -0.50162 X3 -1.68393 0.00003 0.00000 0.00004 0.00004 -1.68389 Y3 4.10017 -0.00002 0.00000 -0.00003 -0.00003 4.10014 Z3 0.15667 -0.00002 0.00000 -0.00015 -0.00011 0.15656 X4 1.68393 -0.00003 0.00000 -0.00004 -0.00004 1.68389 Y4 4.10017 -0.00002 0.00000 -0.00003 -0.00003 4.10014 Z4 0.15667 -0.00002 0.00000 -0.00015 -0.00011 0.15656 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.92682 0.00000 0.00000 -0.00014 -0.00013 2.92669 Z5 -2.55622 -0.00001 0.00000 0.00002 0.00006 -2.55615 X6 2.69067 0.00005 0.00000 -0.00001 -0.00001 2.69066 Y6 -1.55346 -0.00002 0.00000 -0.00001 -0.00001 -1.55347 Z6 -0.50171 0.00005 0.00000 0.00005 0.00009 -0.50161 X7 4.39282 -0.00003 0.00000 -0.00004 -0.00004 4.39277 Y7 -0.59175 -0.00002 0.00000 -0.00009 -0.00008 -0.59184 Z7 0.15667 -0.00002 0.00000 -0.00014 -0.00010 0.15657 X8 2.70888 0.00000 0.00000 -0.00009 -0.00009 2.70879 Y8 -3.50841 0.00004 0.00000 0.00005 0.00005 -3.50836 Z8 0.15667 -0.00002 0.00000 -0.00015 -0.00011 0.15656 X9 2.53470 -0.00001 0.00000 -0.00022 -0.00022 2.53448 Y9 -1.46341 0.00000 0.00000 0.00010 0.00011 -1.46331 Z9 -2.55622 -0.00001 0.00000 0.00004 0.00008 -2.55613 X10 -2.69067 -0.00005 0.00000 0.00001 0.00001 -2.69066 Y10 -1.55346 -0.00002 0.00000 -0.00001 -0.00001 -1.55347 Z10 -0.50171 0.00005 0.00000 0.00005 0.00009 -0.50161 X11 -2.70888 0.00000 0.00000 0.00009 0.00009 -2.70879 Y11 -3.50841 0.00004 0.00000 0.00005 0.00005 -3.50836 Z11 0.15667 -0.00002 0.00000 -0.00015 -0.00011 0.15656 X12 -4.39282 0.00003 0.00000 0.00004 0.00004 -4.39277 Y12 -0.59175 -0.00002 0.00000 -0.00009 -0.00008 -0.59184 Z12 0.15667 -0.00002 0.00000 -0.00014 -0.00010 0.15657 X13 -2.53470 0.00001 0.00000 0.00022 0.00022 -2.53448 Y13 -1.46341 0.00000 0.00000 0.00010 0.00011 -1.46331 Z13 -2.55622 -0.00001 0.00000 0.00004 0.00008 -2.55613 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.000792D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 16 03:15:36 2015.