Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2144. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\S\opt\KK_S_OPT1_POINTGROUP_RE Default route: MaxDisk=10GB -------------------------------------------------------------------- # 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; ------------------------- KK_S_opt2_pointgroup_freq ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64414 -0.26546 H -0.89107 2.1697 0.08287 H 0.89107 2.1697 0.08287 H 0. 1.54883 -1.35268 C 1.42387 -0.82207 -0.26546 C -1.42387 -0.82207 -0.26546 H 1.43349 -1.85654 0.08287 H 1.34133 -0.77442 -1.35268 H 2.32455 -0.31317 0.08287 H -1.34133 -0.77442 -1.35268 H -1.43349 -1.85654 0.08287 H -2.32455 -0.31317 0.08287 S 0. 0. 0.5212 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 0.000000 1.644142 -0.265464 2 1 0 -0.891067 2.169704 0.082873 3 1 0 0.891067 2.169704 0.082873 4 1 0 0.000000 1.548833 -1.352684 5 6 0 1.423869 -0.822071 -0.265464 6 6 0 -1.423869 -0.822071 -0.265464 7 1 0 1.433485 -1.856539 0.082873 8 1 0 1.341329 -0.774417 -1.352684 9 1 0 2.324552 -0.313165 0.082873 10 1 0 -1.341329 -0.774417 -1.352684 11 1 0 -1.433485 -1.856539 0.082873 12 1 0 -2.324552 -0.313165 0.082873 13 16 0 0.000000 0.000000 0.521198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091583 1.782134 0.000000 4 H 1.091390 1.800085 1.800085 0.000000 5 C 2.847738 3.798814 3.058747 2.971639 0.000000 6 C 2.847738 3.058747 3.798814 2.971639 2.847738 7 H 3.798814 4.649105 4.062616 3.963870 1.091584 8 H 2.971639 3.963870 3.306268 2.682658 1.091390 9 H 3.058747 4.062615 2.866970 3.306267 1.091583 10 H 2.971639 3.306268 3.963870 2.682658 2.971639 11 H 3.798814 4.062616 4.649105 3.963870 3.058747 12 H 3.058747 2.866970 4.062615 3.306267 3.798813 13 S 1.822646 2.386157 2.386157 2.431114 1.822647 6 7 8 9 10 6 C 0.000000 7 H 3.058747 0.000000 8 H 2.971639 1.800085 0.000000 9 H 3.798813 1.782135 1.800085 0.000000 10 H 1.091390 3.306267 2.682658 3.963869 0.000000 11 H 1.091584 2.866970 3.306267 4.062616 1.800085 12 H 1.091583 4.062616 3.963869 4.649104 1.800085 13 S 1.822647 2.386157 2.431115 2.386157 2.431115 11 12 13 11 H 0.000000 12 H 1.782135 0.000000 13 S 2.386157 2.386157 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 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 6 0 0.000000 1.644142 -0.265464 2 1 0 -0.891067 2.169704 0.082873 3 1 0 0.891067 2.169704 0.082873 4 1 0 0.000000 1.548833 -1.352684 5 6 0 1.423869 -0.822071 -0.265464 6 6 0 -1.423869 -0.822071 -0.265464 7 1 0 1.433485 -1.856539 0.082873 8 1 0 1.341329 -0.774417 -1.352684 9 1 0 2.324552 -0.313165 0.082873 10 1 0 -1.341329 -0.774417 -1.352684 11 1 0 -1.433485 -1.856539 0.082873 12 1 0 -2.324552 -0.313165 0.082873 13 16 0 0.000000 0.000000 0.521198 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071836 5.9071836 3.6665168 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 185.9411186869 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+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= 4.73D-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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. 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) = -517.683273017 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 symmetry-blocked form, NReq=26993532. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.23D-14 6.67D-09 XBig12= 3.65D+01 2.76D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.23D-14 6.67D-09 XBig12= 4.48D+00 7.16D-01. 15 vectors produced by pass 2 Test12= 1.23D-14 6.67D-09 XBig12= 2.07D-01 1.17D-01. 15 vectors produced by pass 3 Test12= 1.23D-14 6.67D-09 XBig12= 1.96D-03 1.52D-02. 15 vectors produced by pass 4 Test12= 1.23D-14 6.67D-09 XBig12= 9.07D-06 5.59D-04. 15 vectors produced by pass 5 Test12= 1.23D-14 6.67D-09 XBig12= 3.33D-08 3.31D-05. 4 vectors produced by pass 6 Test12= 1.23D-14 6.67D-09 XBig12= 4.33D-11 1.15D-06. 3 vectors produced by pass 7 Test12= 1.23D-14 6.67D-09 XBig12= 5.20D-14 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 97 with 15 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. 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 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48795 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58599 0.59307 0.59307 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71071 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09274 Alpha virt. eigenvalues -- 1.10801 1.10801 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39900 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91314 1.91314 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15224 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42225 2.42225 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18694 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 5.162913 0.381889 0.381889 0.376171 -0.030111 -0.030111 2 H 0.381889 0.462081 -0.014793 -0.018449 0.002099 -0.000573 3 H 0.381889 -0.014793 0.462081 -0.018449 -0.000573 0.002099 4 H 0.376171 -0.018449 -0.018449 0.492236 -0.004101 -0.004101 5 C -0.030111 0.002099 -0.000573 -0.004101 5.162913 -0.030111 6 C -0.030111 -0.000573 0.002099 -0.004101 -0.030111 5.162913 7 H 0.002099 -0.000052 0.000001 0.000005 0.381889 -0.000573 8 H -0.004101 0.000005 -0.000283 0.004024 0.376171 -0.004101 9 H -0.000573 0.000001 0.001494 -0.000283 0.381889 0.002099 10 H -0.004101 -0.000283 0.000005 0.004024 -0.004101 0.376171 11 H 0.002099 0.000001 -0.000052 0.000005 -0.000573 0.381889 12 H -0.000573 0.001494 0.000001 -0.000283 0.002099 0.381889 13 S 0.250602 -0.030589 -0.030589 -0.032216 0.250602 0.250602 7 8 9 10 11 12 1 C 0.002099 -0.004101 -0.000573 -0.004101 0.002099 -0.000573 2 H -0.000052 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000283 0.001494 0.000005 -0.000052 0.000001 4 H 0.000005 0.004024 -0.000283 0.004024 0.000005 -0.000283 5 C 0.381889 0.376171 0.381889 -0.004101 -0.000573 0.002099 6 C -0.000573 -0.004101 0.002099 0.376171 0.381889 0.381889 7 H 0.462081 -0.018449 -0.014793 -0.000283 0.001494 0.000001 8 H -0.018449 0.492236 -0.018449 0.004024 -0.000283 0.000005 9 H -0.014793 -0.018449 0.462081 0.000005 0.000001 -0.000052 10 H -0.000283 0.004024 0.000005 0.492236 -0.018449 -0.018449 11 H 0.001494 -0.000283 0.000001 -0.018449 0.462081 -0.014793 12 H 0.000001 0.000005 -0.000052 -0.018449 -0.014793 0.462081 13 S -0.030589 -0.032216 -0.030589 -0.032216 -0.030589 -0.030589 13 1 C 0.250602 2 H -0.030589 3 H -0.030589 4 H -0.032216 5 C 0.250602 6 C 0.250602 7 H -0.030589 8 H -0.032216 9 H -0.030589 10 H -0.032216 11 H -0.030589 12 H -0.030589 13 S 14.971346 Mulliken charges: 1 1 C -0.488094 2 H 0.217168 3 H 0.217168 4 H 0.201415 5 C -0.488094 6 C -0.488094 7 H 0.217168 8 H 0.201415 9 H 0.217168 10 H 0.201415 11 H 0.217168 12 H 0.217168 13 S 0.557027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147658 5 C 0.147658 6 C 0.147658 13 S 0.557027 APT charges: 1 1 C -0.005631 2 H 0.082595 3 H 0.082595 4 H 0.044487 5 C -0.005633 6 C -0.005634 7 H 0.082597 8 H 0.044488 9 H 0.082597 10 H 0.044488 11 H 0.082597 12 H 0.082597 13 S 0.387854 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204047 5 C 0.204048 6 C 0.204048 13 S 0.387854 Electronic spatial extent (au): = 413.9540 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= -22.8902 YY= -22.8902 ZZ= -30.6368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5822 ZZ= -5.1645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0075 ZZZ= -5.4633 XYY= 0.0000 XXY= -3.0075 XXZ= 0.7846 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7846 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2044 YYYY= -194.2044 ZZZZ= -76.3883 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7348 XXZZ= -50.5175 YYZZ= -50.5175 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859411186869D+02 E-N=-1.583506351708D+03 KE= 5.151294775974D+02 Symmetry A' KE= 4.360000596143D+02 Symmetry A" KE= 7.912941798310D+01 Exact polarizability: 52.240 0.000 52.241 0.000 0.000 39.244 Approx polarizability: 72.302 0.000 72.302 0.000 0.000 57.982 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 --- -7.9634 -7.5872 -7.5839 0.0032 0.0043 0.0101 Low frequencies --- 162.0301 199.6996 199.6996 Diagonal vibrational polarizability: 0.9116900 0.9116919 0.9922660 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 A2 E E Frequencies -- 162.0300 199.6996 199.6996 Red. masses -- 1.0177 1.0382 1.0382 Frc consts -- 0.0157 0.0244 0.0244 IR Inten -- 0.0000 0.0589 0.0589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 2 1 0.15 0.12 0.26 -0.26 -0.18 -0.36 0.00 0.01 -0.05 3 1 0.15 -0.12 -0.26 -0.26 0.18 0.36 0.00 0.00 -0.06 4 1 -0.35 0.00 0.00 0.44 0.00 0.00 -0.01 -0.04 -0.04 5 6 0.01 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.02 6 6 0.01 -0.02 0.00 -0.01 0.00 0.03 0.00 -0.01 0.02 7 1 -0.18 -0.08 -0.26 -0.14 -0.07 -0.23 -0.25 -0.11 -0.28 8 1 0.17 0.30 0.00 0.08 0.21 -0.03 0.21 0.32 0.02 9 1 0.02 -0.19 0.26 0.02 -0.16 0.13 0.02 -0.27 0.34 10 1 0.17 -0.30 0.00 0.08 -0.21 0.03 -0.21 0.33 0.02 11 1 -0.18 0.08 0.26 -0.14 0.07 0.23 0.25 -0.11 -0.29 12 1 0.02 0.19 -0.26 0.02 0.16 -0.13 -0.02 -0.27 0.34 13 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 4 5 6 E E A1 Frequencies -- 255.4282 255.4283 284.7668 Red. masses -- 2.5383 2.5383 2.8081 Frc consts -- 0.0976 0.0976 0.1342 IR Inten -- 0.0825 0.0826 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 -0.06 0.24 0.00 0.00 0.00 0.13 0.10 2 1 0.00 -0.10 -0.11 0.34 0.23 -0.11 0.00 0.04 0.25 3 1 0.00 -0.10 -0.11 0.34 -0.23 0.11 0.00 0.04 0.25 4 1 0.00 -0.21 -0.05 0.37 0.00 0.00 0.00 0.41 0.08 5 6 0.16 0.15 0.03 -0.04 0.16 -0.05 0.11 -0.06 0.10 6 6 -0.16 0.15 0.03 -0.04 -0.16 0.05 -0.11 -0.06 0.10 7 1 0.36 0.13 -0.04 0.11 0.13 -0.15 0.04 -0.02 0.25 8 1 0.25 0.22 0.03 -0.07 0.25 -0.05 0.35 -0.20 0.08 9 1 0.01 0.33 0.15 -0.09 0.24 -0.04 0.03 -0.02 0.25 10 1 -0.25 0.22 0.03 -0.07 -0.25 0.05 -0.35 -0.20 0.08 11 1 -0.36 0.13 -0.04 0.11 -0.13 0.15 -0.04 -0.02 0.25 12 1 -0.01 0.33 0.15 -0.09 -0.25 0.04 -0.03 -0.02 0.25 13 16 0.00 -0.09 0.00 -0.09 0.00 0.00 0.00 0.00 -0.17 7 8 9 A1 E E Frequencies -- 623.7947 704.1258 704.1261 Red. masses -- 4.9192 6.1164 6.1164 Frc consts -- 1.1278 1.7867 1.7867 IR Inten -- 2.3469 1.1437 1.1436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 -0.11 -0.04 0.00 0.00 0.00 0.40 -0.18 2 1 -0.02 0.28 -0.16 0.05 0.20 -0.08 -0.04 0.31 -0.16 3 1 0.02 0.28 -0.16 0.05 -0.20 0.08 0.04 0.31 -0.16 4 1 0.00 0.09 -0.09 0.06 0.00 0.00 0.00 0.25 -0.17 5 6 0.25 -0.14 -0.11 0.29 -0.19 -0.15 -0.19 0.07 0.09 6 6 -0.25 -0.14 -0.11 0.29 0.19 0.15 0.19 0.07 0.09 7 1 0.23 -0.16 -0.16 0.31 -0.19 -0.18 0.05 0.04 0.01 8 1 0.08 -0.05 -0.09 0.21 -0.08 -0.14 -0.08 0.11 0.08 9 1 0.26 -0.12 -0.16 0.17 -0.03 -0.10 -0.27 0.18 0.15 10 1 -0.08 -0.05 -0.09 0.21 0.08 0.14 0.08 0.11 0.08 11 1 -0.23 -0.16 -0.16 0.31 0.19 0.18 -0.05 0.04 0.01 12 1 -0.26 -0.12 -0.16 0.17 0.03 0.09 0.27 0.18 0.15 13 16 0.00 0.00 0.16 -0.25 0.00 0.00 0.00 -0.25 0.00 10 11 12 A2 E E Frequencies -- 917.9086 958.1628 958.1628 Red. masses -- 1.1572 1.1709 1.1709 Frc consts -- 0.5745 0.6334 0.6334 IR Inten -- 0.0000 1.1021 1.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 -0.03 -0.08 -0.03 0.00 0.00 2 1 -0.10 -0.35 0.12 0.06 -0.18 0.28 0.04 0.17 -0.06 3 1 -0.10 0.35 -0.12 -0.06 -0.17 0.28 0.04 -0.18 0.07 4 1 -0.17 0.00 0.00 0.00 0.57 -0.14 0.10 0.01 0.00 5 6 -0.03 -0.06 0.00 0.00 -0.03 0.04 -0.03 0.00 -0.07 6 6 -0.03 0.06 0.00 0.00 -0.03 0.04 -0.03 0.00 0.07 7 1 0.35 -0.09 -0.12 0.21 -0.11 -0.20 -0.02 0.09 0.21 8 1 0.09 0.15 0.00 -0.21 0.22 0.07 0.45 -0.20 -0.12 9 1 -0.26 0.26 0.12 -0.02 0.09 -0.09 -0.22 0.10 0.28 10 1 0.09 -0.15 0.00 0.20 0.21 0.07 0.45 0.21 0.12 11 1 0.35 0.09 0.12 -0.21 -0.11 -0.20 -0.02 -0.10 -0.21 12 1 -0.26 -0.26 -0.12 0.02 0.09 -0.08 -0.22 -0.10 -0.28 13 16 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 13 14 15 E E A1 Frequencies -- 1071.3030 1071.3031 1076.3133 Red. masses -- 1.3301 1.3301 1.3695 Frc consts -- 0.8994 0.8994 0.9348 IR Inten -- 11.2798 11.2800 11.9062 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 -0.01 -0.05 0.00 0.03 0.08 2 1 -0.11 -0.47 0.14 0.02 -0.07 0.10 -0.06 0.13 -0.22 3 1 -0.11 0.47 -0.14 -0.02 -0.07 0.10 0.06 0.13 -0.22 4 1 -0.24 0.00 0.00 0.00 0.23 -0.07 0.00 -0.42 0.12 5 6 0.02 0.05 -0.04 0.05 0.09 0.02 0.03 -0.02 0.08 6 6 0.02 -0.05 0.04 -0.05 0.09 0.02 -0.03 -0.02 0.08 7 1 -0.27 0.12 0.16 -0.37 0.10 0.07 0.08 -0.11 -0.22 8 1 0.11 -0.21 -0.06 -0.21 -0.13 0.04 -0.36 0.21 0.12 9 1 0.11 -0.15 0.02 0.34 -0.29 -0.17 0.14 -0.01 -0.22 10 1 0.11 0.21 0.06 0.21 -0.13 0.04 0.36 0.21 0.12 11 1 -0.27 -0.12 -0.16 0.37 0.10 0.07 -0.08 -0.11 -0.22 12 1 0.11 0.15 -0.02 -0.34 -0.29 -0.17 -0.14 -0.01 -0.22 13 16 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.06 16 17 18 E E A1 Frequencies -- 1371.0576 1371.0576 1407.9742 Red. masses -- 1.1458 1.1458 1.1500 Frc consts -- 1.2691 1.2691 1.3432 IR Inten -- 0.4988 0.4987 1.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.08 0.04 0.00 0.06 -0.03 2 1 0.00 0.00 0.01 0.16 0.38 -0.24 -0.11 -0.27 0.17 3 1 0.00 0.00 -0.01 -0.16 0.38 -0.24 0.11 -0.27 0.17 4 1 0.02 0.00 0.00 0.00 0.45 -0.02 0.00 -0.31 0.01 5 6 -0.06 0.03 0.03 0.03 -0.02 -0.02 0.05 -0.03 -0.03 6 6 -0.06 -0.03 -0.03 -0.03 -0.02 -0.02 -0.05 -0.03 -0.03 7 1 0.36 -0.05 -0.20 -0.20 0.03 0.13 -0.29 0.04 0.17 8 1 0.34 -0.18 -0.02 -0.18 0.13 0.01 -0.27 0.16 0.01 9 1 0.22 -0.28 -0.21 -0.13 0.16 0.11 -0.18 0.23 0.17 10 1 0.34 0.18 0.02 0.18 0.13 0.01 0.27 0.16 0.01 11 1 0.36 0.05 0.20 0.20 0.03 0.13 0.29 0.04 0.17 12 1 0.22 0.28 0.21 0.13 0.16 0.11 0.18 0.23 0.17 13 16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A2 E E Frequencies -- 1451.6186 1464.3904 1464.3904 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3055 1.3241 1.3241 IR Inten -- 0.0000 10.0285 10.0282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 2 1 0.04 -0.06 0.27 0.31 0.27 0.33 0.01 -0.01 0.05 3 1 0.04 0.06 -0.27 -0.31 0.27 0.33 0.00 0.02 -0.04 4 1 0.42 0.00 0.00 0.00 -0.31 0.00 0.07 0.00 0.00 5 6 0.02 0.03 0.00 0.01 0.00 0.02 0.01 -0.01 0.04 6 6 0.02 -0.03 0.00 -0.01 0.00 0.02 0.01 0.01 -0.04 7 1 0.04 -0.07 -0.27 -0.19 -0.08 -0.20 -0.34 -0.11 -0.26 8 1 -0.21 -0.37 0.00 0.11 -0.13 0.00 0.25 -0.11 0.00 9 1 -0.07 0.00 0.27 -0.05 0.20 -0.12 -0.06 0.35 -0.31 10 1 -0.21 0.37 0.00 -0.11 -0.13 0.00 0.25 0.11 0.00 11 1 0.04 0.07 0.27 0.19 -0.08 -0.20 -0.34 0.11 0.26 12 1 -0.07 0.00 -0.27 0.06 0.20 -0.13 -0.06 -0.35 0.31 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 E E A1 Frequencies -- 1472.6359 1472.6359 1484.8439 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3351 1.3551 IR Inten -- 24.9775 24.9776 42.0870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 2 1 0.05 -0.11 0.38 0.03 0.02 0.05 0.22 0.20 0.23 3 1 0.05 0.11 -0.38 -0.03 0.02 0.05 -0.22 0.20 0.23 4 1 0.58 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.24 0.00 5 6 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 -0.01 0.00 -0.03 6 6 -0.01 0.02 0.01 0.02 -0.03 0.00 0.01 0.00 -0.03 7 1 -0.01 0.07 0.23 -0.07 0.08 0.30 0.28 0.09 0.23 8 1 0.11 0.27 0.00 0.27 0.43 0.00 -0.20 0.12 0.00 9 1 0.06 -0.03 -0.15 0.10 0.01 -0.35 0.06 -0.29 0.23 10 1 0.12 -0.27 0.00 -0.27 0.43 0.00 0.20 0.12 0.00 11 1 -0.01 -0.07 -0.23 0.07 0.08 0.30 -0.28 0.09 0.23 12 1 0.06 0.03 0.15 -0.10 0.01 -0.35 -0.06 -0.29 0.23 13 16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 25 26 27 A1 E E Frequencies -- 3073.5661 3074.6691 3074.6691 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7252 5.7288 5.7288 IR Inten -- 0.4011 3.0858 3.0862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 2 1 0.26 -0.15 -0.11 -0.02 0.01 0.01 0.38 -0.21 -0.15 3 1 -0.26 -0.15 -0.11 0.01 0.01 0.00 -0.38 -0.21 -0.15 4 1 0.00 0.04 0.35 0.00 0.00 -0.02 0.00 0.06 0.49 5 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 6 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 7 1 0.00 0.30 -0.11 0.00 -0.37 0.13 0.00 -0.22 0.08 8 1 0.03 -0.02 0.35 -0.04 0.02 -0.42 -0.03 0.02 -0.26 9 1 -0.26 -0.15 -0.11 0.31 0.18 0.13 0.20 0.12 0.08 10 1 -0.03 -0.02 0.35 -0.04 -0.02 0.44 0.02 0.01 -0.23 11 1 0.00 0.30 -0.11 0.00 0.38 -0.13 0.00 -0.20 0.07 12 1 0.26 -0.15 -0.11 0.33 -0.19 -0.13 -0.18 0.11 0.07 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A2 E E Frequencies -- 3183.4187 3184.5057 3184.5057 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6047 6.6222 6.6222 IR Inten -- 0.0000 8.3415 8.3409 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 2 1 -0.33 0.20 0.13 -0.02 0.01 0.01 0.47 -0.28 -0.19 3 1 -0.33 -0.20 -0.13 -0.02 -0.01 -0.01 0.47 0.28 0.19 4 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 5 6 -0.03 -0.05 0.00 -0.03 -0.06 0.00 -0.02 -0.04 0.00 6 6 -0.03 0.05 0.00 0.03 -0.06 0.00 -0.02 0.03 0.00 7 1 -0.01 0.38 -0.13 -0.01 0.46 -0.16 0.00 0.29 -0.10 8 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 9 1 0.33 0.19 0.13 0.40 0.23 0.16 0.26 0.14 0.10 10 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 11 1 -0.01 -0.38 0.13 0.01 0.48 -0.17 0.00 -0.25 0.09 12 1 0.33 -0.19 -0.13 -0.42 0.24 0.17 0.22 -0.12 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A1 E E Frequencies -- 3186.5424 3187.4301 3187.4301 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6439 6.6467 6.6467 IR Inten -- 3.0694 1.9420 1.9423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 -0.03 -0.07 0.00 0.00 0.00 2 1 -0.21 0.12 0.08 -0.29 0.16 0.10 0.01 -0.01 0.00 3 1 0.21 0.12 0.08 0.29 0.16 0.10 0.01 0.00 0.00 4 1 0.00 0.04 0.45 0.00 0.07 0.64 0.00 0.00 0.00 5 6 -0.02 0.01 -0.05 0.01 -0.01 0.04 -0.02 0.01 -0.06 6 6 0.02 0.01 -0.05 -0.01 -0.01 0.04 -0.02 -0.01 0.06 7 1 0.00 -0.24 0.08 0.00 0.17 -0.05 0.00 -0.29 0.09 8 1 0.04 -0.02 0.45 -0.03 0.02 -0.32 0.05 -0.03 0.55 9 1 0.21 0.12 0.08 -0.14 -0.08 -0.05 0.25 0.15 0.09 10 1 -0.04 -0.02 0.45 0.03 0.02 -0.32 0.05 0.03 -0.55 11 1 0.00 -0.24 0.08 0.00 0.17 -0.05 0.00 0.29 -0.09 12 1 -0.21 0.12 0.08 0.14 -0.08 -0.05 0.25 -0.15 -0.09 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 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 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 -- 305.51635 305.51635 492.22226 X -0.36754 0.93001 0.00000 Y 0.93001 0.36754 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.28350 0.28350 0.17596 Rotational constants (GHZ): 5.90718 5.90718 3.66652 Zero-point vibrational energy 303490.2 (Joules/Mol) 72.53589 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.12 287.32 287.32 367.50 367.50 (Kelvin) 409.72 897.50 1013.08 1013.08 1320.66 1378.58 1378.58 1541.36 1541.36 1548.57 1972.64 1972.64 2025.76 2088.55 2106.93 2106.93 2118.79 2118.79 2136.36 4422.17 4423.76 4423.76 4580.22 4581.79 4581.79 4584.72 4586.00 4586.00 Zero-point correction= 0.115593 (Hartree/Particle) Thermal correction to Energy= 0.122215 Thermal correction to Enthalpy= 0.123160 Thermal correction to Gibbs Free Energy= 0.087292 Sum of electronic and zero-point Energies= -517.567680 Sum of electronic and thermal Energies= -517.561058 Sum of electronic and thermal Enthalpies= -517.560113 Sum of electronic and thermal Free Energies= -517.595981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.691 22.443 75.491 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 23.150 Vibrational 74.914 16.481 13.400 Vibration 1 0.622 1.889 2.526 Vibration 2 0.638 1.840 2.136 Vibration 3 0.638 1.840 2.136 Vibration 4 0.666 1.754 1.693 Vibration 5 0.666 1.754 1.693 Vibration 6 0.683 1.702 1.505 Q Log10(Q) Ln(Q) Total Bot 0.705892D-40 -40.151262 -92.451696 Total V=0 0.104196D+14 13.017852 29.974712 Vib (Bot) 0.103836D-51 -51.983653 -119.696783 Vib (Bot) 1 0.124692D+01 0.095839 0.220678 Vib (Bot) 2 0.998591D+00 -0.000612 -0.001410 Vib (Bot) 3 0.998591D+00 -0.000612 -0.001410 Vib (Bot) 4 0.762113D+00 -0.117980 -0.271660 Vib (Bot) 5 0.762113D+00 -0.117981 -0.271660 Vib (Bot) 6 0.673446D+00 -0.171697 -0.395347 Vib (V=0) 0.153271D+02 1.185461 2.729625 Vib (V=0) 1 0.184343D+01 0.265627 0.611630 Vib (V=0) 2 0.161677D+01 0.208649 0.480433 Vib (V=0) 3 0.161677D+01 0.208649 0.480433 Vib (V=0) 4 0.141149D+01 0.149678 0.344647 Vib (V=0) 5 0.141149D+01 0.149678 0.344647 Vib (V=0) 6 0.133877D+01 0.126705 0.291749 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.255764D+05 4.407840 10.149427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000002334 0.000000099 2 1 -0.000000133 0.000000294 0.000000160 3 1 0.000000133 0.000000294 0.000000160 4 1 0.000000000 0.000000301 0.000000296 5 6 -0.000002021 0.000001167 0.000000099 6 6 0.000002021 0.000001167 0.000000099 7 1 0.000000188 -0.000000262 0.000000160 8 1 0.000000261 -0.000000150 0.000000296 9 1 0.000000321 -0.000000032 0.000000160 10 1 -0.000000261 -0.000000150 0.000000296 11 1 -0.000000188 -0.000000262 0.000000160 12 1 -0.000000321 -0.000000032 0.000000160 13 16 0.000000000 0.000000000 -0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000000756 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 0.00642 Eigenvalues --- 0.00993 0.04580 0.04909 0.04968 0.04968 Eigenvalues --- 0.06155 0.06155 0.10054 0.10104 0.10195 Eigenvalues --- 0.10195 0.10486 0.10486 0.14576 0.14576 Eigenvalues --- 0.17285 0.26012 0.29070 0.29070 0.53296 Eigenvalues --- 0.55089 0.55089 0.74669 0.76430 0.76430 Eigenvalues --- 0.86377 0.88771 0.88771 Angle between quadratic step and forces= 61.51 degrees. ClnCor: largest displacement from symmetrization is 5.70D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 12. TrRot= 0.000000 0.000000 -0.000003 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 3.10698 0.00000 0.00000 -0.00001 -0.00001 3.10697 Z1 -0.50165 0.00000 0.00000 0.00000 0.00000 -0.50166 X2 -1.68387 0.00000 0.00000 0.00000 0.00000 -1.68387 Y2 4.10015 0.00000 0.00000 0.00000 0.00000 4.10014 Z2 0.15661 0.00000 0.00000 0.00001 0.00000 0.15661 X3 1.68387 0.00000 0.00000 0.00000 0.00000 1.68387 Y3 4.10015 0.00000 0.00000 0.00000 0.00000 4.10014 Z3 0.15661 0.00000 0.00000 0.00001 0.00000 0.15661 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.92687 0.00000 0.00000 0.00001 0.00001 2.92688 Z4 -2.55620 0.00000 0.00000 0.00000 0.00000 -2.55620 X5 2.69072 0.00000 0.00000 0.00000 0.00000 2.69072 Y5 -1.55349 0.00000 0.00000 0.00000 0.00000 -1.55349 Z5 -0.50165 0.00000 0.00000 0.00000 0.00000 -0.50166 X6 -2.69072 0.00000 0.00000 0.00000 0.00000 -2.69072 Y6 -1.55349 0.00000 0.00000 0.00000 0.00000 -1.55349 Z6 -0.50165 0.00000 0.00000 0.00000 0.00000 -0.50166 X7 2.70889 0.00000 0.00000 0.00000 0.00000 2.70889 Y7 -3.50835 0.00000 0.00000 0.00000 0.00000 -3.50835 Z7 0.15661 0.00000 0.00000 0.00001 0.00000 0.15661 X8 2.53474 0.00000 0.00000 0.00001 0.00001 2.53476 Y8 -1.46344 0.00000 0.00000 -0.00001 -0.00001 -1.46344 Z8 -2.55620 0.00000 0.00000 0.00000 0.00000 -2.55620 X9 4.39277 0.00000 0.00000 0.00000 0.00000 4.39276 Y9 -0.59180 0.00000 0.00000 0.00000 0.00000 -0.59180 Z9 0.15661 0.00000 0.00000 0.00001 0.00000 0.15661 X10 -2.53474 0.00000 0.00000 -0.00001 -0.00001 -2.53476 Y10 -1.46344 0.00000 0.00000 -0.00001 -0.00001 -1.46344 Z10 -2.55620 0.00000 0.00000 0.00000 0.00000 -2.55620 X11 -2.70889 0.00000 0.00000 0.00000 0.00000 -2.70889 Y11 -3.50835 0.00000 0.00000 0.00000 0.00000 -3.50835 Z11 0.15661 0.00000 0.00000 0.00001 0.00000 0.15661 X12 -4.39277 0.00000 0.00000 0.00000 0.00000 -4.39276 Y12 -0.59180 0.00000 0.00000 0.00000 0.00000 -0.59180 Z12 0.15661 0.00000 0.00000 0.00001 0.00000 0.15661 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.98492 0.00000 0.00000 -0.00001 -0.00002 0.98491 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.901325D-11 Optimization completed. -- Stationary point found. 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