Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106101/Gau-25972.inp" -scrdir="/home/scan-user-1/run/106101/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25973. 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 16-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8825460.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 Frequency 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 1.423844 -0.822056 -0.265491 7 1 0 2.324577 -0.313142 0.082906 8 1 0 1.433477 -1.856572 0.082906 9 1 0 1.341306 -0.774403 -1.352691 10 6 0 -1.423844 -0.822056 -0.265491 11 1 0 -1.433477 -1.856572 0.082906 12 1 0 -2.324577 -0.313142 0.082906 13 1 0 -1.341306 -0.774403 -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 1.822640 2.847687 3.798820 3.058739 2.971587 7 H 2.386176 3.058739 4.062653 2.866955 3.306275 8 H 2.386176 3.798820 4.649155 4.062653 3.963887 9 H 2.431118 2.971587 3.963887 3.306275 2.682612 10 C 1.822640 2.847687 3.058739 3.798820 2.971587 11 H 2.386176 3.798820 4.062653 4.649155 3.963887 12 H 2.386176 3.058739 2.866955 4.062653 3.306275 13 H 2.431118 2.971587 3.306275 3.963887 2.682612 6 7 8 9 10 6 C 0.000000 7 H 1.091648 0.000000 8 H 1.091648 1.782200 0.000000 9 H 1.091369 1.800145 1.800145 0.000000 10 C 2.847687 3.798820 3.058739 2.971587 0.000000 11 H 3.058739 4.062653 2.866955 3.306275 1.091648 12 H 3.798820 4.649155 4.062653 3.963887 1.091648 13 H 2.971587 3.963887 3.306275 2.682612 1.091369 11 12 13 11 H 0.000000 12 H 1.782200 0.000000 13 H 1.800145 1.800145 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 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 1.423844 -0.822056 -0.265491 7 1 0 2.324577 -0.313142 0.082906 8 1 0 1.433477 -1.856572 0.082906 9 1 0 1.341306 -0.774403 -1.352691 10 6 0 -1.423844 -0.822056 -0.265491 11 1 0 -1.433477 -1.856572 0.082906 12 1 0 -2.324577 -0.313142 0.082906 13 1 0 -1.341306 -0.774403 -1.352691 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072032 5.9072032 3.6665987 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 185.9407358954 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-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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683272999 A.U. after 11 cycles NFock= 11 Conv=0.91D-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=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. 6 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= 4.88D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 99 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 -10.41827 -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 0.59307 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 14.971346 0.250596 -0.030589 -0.030589 -0.032215 0.250596 2 C 0.250596 5.162946 0.381878 0.381878 0.376176 -0.030115 3 H -0.030589 0.381878 0.462098 -0.014795 -0.018447 0.002099 4 H -0.030589 0.381878 -0.014795 0.462098 -0.018447 -0.000573 5 H -0.032215 0.376176 -0.018447 -0.018447 0.492220 -0.004101 6 C 0.250596 -0.030115 0.002099 -0.000573 -0.004101 5.162946 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 -0.032215 -0.004101 0.000005 -0.000283 0.004024 0.376176 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 -0.032215 -0.004101 -0.000283 0.000005 0.004024 -0.004101 7 8 9 10 11 12 1 S -0.030589 -0.030589 -0.032215 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 0.376176 -0.030115 -0.000573 0.002099 7 H 0.462098 -0.014795 -0.018447 0.002099 0.000001 -0.000052 8 H -0.014795 0.462098 -0.018447 -0.000573 0.001494 0.000001 9 H -0.018447 -0.018447 0.492220 -0.004101 -0.000283 0.000005 10 C 0.002099 -0.000573 -0.004101 5.162946 0.381878 0.381878 11 H 0.000001 0.001494 -0.000283 0.381878 0.462098 -0.014795 12 H -0.000052 0.000001 0.000005 0.381878 -0.014795 0.462098 13 H 0.000005 -0.000283 0.004024 0.376176 -0.018447 -0.018447 13 1 S -0.032215 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 0.376176 11 H -0.018447 12 H -0.018447 13 H 0.492220 Mulliken charges: 1 1 S 0.557047 2 C -0.488096 3 H 0.217163 4 H 0.217163 5 H 0.201421 6 C -0.488096 7 H 0.217163 8 H 0.217163 9 H 0.201421 10 C -0.488096 11 H 0.217163 12 H 0.217163 13 H 0.201421 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557047 2 C 0.147651 6 C 0.147651 10 C 0.147651 APT charges: 1 1 S 0.387860 2 C -0.005623 3 H 0.082588 4 H 0.082588 5 H 0.044492 6 C -0.005625 7 H 0.082589 8 H 0.082589 9 H 0.044493 10 C -0.005625 11 H 0.082589 12 H 0.082589 13 H 0.044493 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387860 2 C 0.204045 6 C 0.204046 10 C 0.204046 Electronic spatial extent (au): = 413.9520 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9649 Tot= 0.9649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8906 YY= -22.8906 ZZ= -30.6366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5820 YY= 2.5820 ZZ= -5.1640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0070 ZZZ= -5.4635 XYY= 0.0000 XXY= -3.0070 XXZ= 0.7854 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7854 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2056 YYYY= -194.2056 ZZZZ= -76.3897 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7352 XXZZ= -50.5177 YYZZ= -50.5177 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859407358954D+02 E-N=-1.583505365417D+03 KE= 5.151290811594D+02 Symmetry A' KE= 4.359998690628D+02 Symmetry A" KE= 7.912921209658D+01 Exact polarizability: 52.243 0.000 52.243 0.000 0.000 39.244 Approx polarizability: 72.305 0.000 72.305 0.000 0.000 57.983 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 --- -6.5180 -6.2165 -6.2124 -0.0030 0.0039 0.0113 Low frequencies --- 163.0240 200.5040 200.5041 DSYEVD-2 returned Info= 67 IAlg= 4 N= 33 NDim= 33 NE2= 27802151 trying DSYEV. Diagonal vibrational polarizability: 0.9109558 0.9109577 0.9919040 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 -- 163.0231 200.5037 200.5037 Red. masses -- 1.0177 1.0382 1.0382 Frc consts -- 0.0159 0.0246 0.0246 IR Inten -- 0.0000 0.0585 0.0585 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.04 3 1 -0.15 -0.12 -0.26 0.26 0.18 0.36 0.00 0.00 0.06 4 1 -0.15 0.12 0.26 0.26 -0.18 -0.36 0.00 -0.01 0.06 5 1 0.35 0.00 0.00 -0.45 0.00 0.00 0.00 0.04 0.04 6 6 -0.01 -0.02 0.00 0.01 0.00 0.03 0.00 0.01 -0.02 7 1 -0.02 0.19 -0.26 -0.02 0.16 -0.13 -0.02 0.27 -0.34 8 1 0.18 0.08 0.26 0.14 0.07 0.23 0.25 0.11 0.28 9 1 -0.17 -0.30 0.00 -0.08 -0.21 0.03 -0.21 -0.32 -0.02 10 6 -0.01 0.02 0.00 0.01 0.00 -0.03 0.00 0.01 -0.02 11 1 0.18 -0.08 -0.26 0.14 -0.07 -0.23 -0.25 0.11 0.28 12 1 -0.02 -0.19 0.26 -0.02 -0.16 0.13 0.02 0.27 -0.34 13 1 -0.17 0.30 0.00 -0.08 0.21 -0.03 0.21 -0.32 -0.02 4 5 6 E E A1 Frequencies -- 255.5251 255.5252 284.8172 Red. masses -- 2.5388 2.5388 2.8082 Frc consts -- 0.0977 0.0977 0.1342 IR Inten -- 0.0825 0.0826 0.0189 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.09 0.00 -0.09 0.00 0.00 0.00 0.00 0.17 2 6 0.00 0.13 0.06 0.24 0.00 0.00 0.00 -0.13 -0.10 3 1 0.00 0.10 0.11 0.34 0.23 -0.11 0.00 -0.04 -0.25 4 1 0.00 0.10 0.11 0.34 -0.23 0.11 0.00 -0.04 -0.25 5 1 0.00 0.21 0.05 0.36 0.00 0.00 0.00 -0.41 -0.08 6 6 -0.16 -0.15 -0.03 -0.04 0.16 -0.05 -0.11 0.06 -0.10 7 1 -0.01 -0.33 -0.15 -0.09 0.25 -0.04 -0.03 0.02 -0.25 8 1 -0.36 -0.13 0.04 0.11 0.13 -0.15 -0.04 0.02 -0.25 9 1 -0.25 -0.22 -0.03 -0.07 0.25 -0.05 -0.35 0.20 -0.08 10 6 0.16 -0.15 -0.03 -0.04 -0.16 0.05 0.11 0.06 -0.10 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 1 0.25 -0.22 -0.03 -0.07 -0.25 0.05 0.35 0.20 -0.08 7 8 9 A1 E E Frequencies -- 623.8100 704.1450 704.1453 Red. masses -- 4.9193 6.1171 6.1171 Frc consts -- 1.1279 1.7870 1.7870 IR Inten -- 2.3467 1.1426 1.1425 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.25 0.00 0.00 0.00 0.25 0.00 2 6 0.00 0.29 -0.11 0.04 0.00 0.00 0.00 -0.40 0.18 3 1 -0.02 0.28 -0.16 -0.05 -0.20 0.08 0.04 -0.31 0.16 4 1 0.02 0.28 -0.16 -0.05 0.20 -0.08 -0.04 -0.31 0.16 5 1 0.00 0.09 -0.09 -0.06 0.00 0.00 0.00 -0.25 0.17 6 6 0.25 -0.14 -0.11 -0.29 0.19 0.15 0.19 -0.07 -0.09 7 1 0.26 -0.12 -0.16 -0.17 0.03 0.10 0.27 -0.18 -0.15 8 1 0.23 -0.16 -0.16 -0.31 0.19 0.18 -0.05 -0.04 -0.01 9 1 0.08 -0.05 -0.09 -0.21 0.08 0.14 0.08 -0.11 -0.08 10 6 -0.25 -0.14 -0.11 -0.29 -0.19 -0.15 -0.19 -0.07 -0.09 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 -0.10 -0.27 -0.18 -0.15 13 1 -0.08 -0.05 -0.09 -0.21 -0.08 -0.14 -0.08 -0.11 -0.08 10 11 12 A2 E E Frequencies -- 918.0986 958.2555 958.2555 Red. masses -- 1.1573 1.1709 1.1709 Frc consts -- 0.5747 0.6335 0.6335 IR Inten -- 0.0000 1.0999 1.0998 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 2 6 -0.07 0.00 0.00 0.00 0.03 0.08 0.03 0.00 0.00 3 1 0.10 0.35 -0.12 -0.06 0.18 -0.28 -0.04 -0.17 0.07 4 1 0.10 -0.35 0.12 0.06 0.17 -0.28 -0.04 0.17 -0.07 5 1 0.17 0.00 0.00 0.00 -0.57 0.14 -0.10 0.00 0.00 6 6 0.03 0.06 0.00 0.00 0.03 -0.04 0.03 0.00 0.07 7 1 0.26 -0.26 -0.12 0.02 -0.09 0.08 0.22 -0.10 -0.28 8 1 -0.35 0.09 0.12 -0.21 0.11 0.20 0.02 -0.09 -0.21 9 1 -0.09 -0.15 0.00 0.21 -0.22 -0.07 -0.45 0.20 0.12 10 6 0.03 -0.06 0.00 0.00 0.03 -0.04 0.03 0.00 -0.07 11 1 -0.35 -0.09 -0.12 0.21 0.11 0.20 0.02 0.09 0.21 12 1 0.26 0.26 0.12 -0.02 -0.09 0.08 0.22 0.10 0.28 13 1 -0.09 0.15 0.00 -0.20 -0.21 -0.07 -0.45 -0.21 -0.12 13 14 15 E E A1 Frequencies -- 1071.4238 1071.4240 1076.3863 Red. masses -- 1.3300 1.3300 1.3694 Frc consts -- 0.8996 0.8996 0.9348 IR Inten -- 11.2863 11.2865 11.8929 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.06 2 6 -0.12 0.00 0.00 0.00 0.01 0.05 0.00 -0.03 -0.08 3 1 0.11 0.47 -0.14 -0.02 0.07 -0.10 0.06 -0.13 0.22 4 1 0.11 -0.47 0.14 0.02 0.07 -0.10 -0.06 -0.13 0.22 5 1 0.24 0.00 0.00 0.00 -0.23 0.07 0.00 0.42 -0.12 6 6 -0.02 -0.05 0.04 -0.05 -0.09 -0.02 -0.03 0.02 -0.08 7 1 -0.11 0.15 -0.02 -0.34 0.29 0.17 -0.14 0.01 0.22 8 1 0.27 -0.12 -0.16 0.37 -0.10 -0.07 -0.08 0.11 0.22 9 1 -0.11 0.21 0.06 0.21 0.13 -0.04 0.36 -0.21 -0.12 10 6 -0.02 0.05 -0.04 0.05 -0.09 -0.02 0.03 0.02 -0.08 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 1 -0.11 -0.21 -0.06 -0.21 0.13 -0.04 -0.36 -0.21 -0.12 16 17 18 E E A1 Frequencies -- 1371.1424 1371.1424 1408.0580 Red. masses -- 1.1459 1.1459 1.1501 Frc consts -- 1.2693 1.2693 1.3434 IR Inten -- 0.4987 0.4986 1.7820 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.08 0.04 0.00 -0.06 0.03 3 1 0.00 0.00 -0.01 0.16 0.38 -0.24 0.11 0.27 -0.17 4 1 0.00 0.00 0.01 -0.16 0.38 -0.24 -0.11 0.27 -0.17 5 1 -0.02 0.00 0.00 0.00 0.45 -0.02 0.00 0.31 -0.01 6 6 0.06 -0.03 -0.03 0.03 -0.02 -0.02 -0.05 0.03 0.03 7 1 -0.22 0.28 0.21 -0.13 0.16 0.11 0.18 -0.23 -0.17 8 1 -0.36 0.05 0.20 -0.20 0.03 0.13 0.29 -0.04 -0.17 9 1 -0.34 0.18 0.02 -0.18 0.13 0.01 0.27 -0.16 -0.01 10 6 0.06 0.03 0.03 -0.03 -0.02 -0.02 0.05 0.03 0.03 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 1 -0.34 -0.18 -0.02 0.18 0.13 0.01 -0.27 -0.16 -0.01 19 20 21 A2 E E Frequencies -- 1451.6165 1464.4753 1464.4753 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3055 1.3242 1.3242 IR Inten -- 0.0000 9.9924 9.9922 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 -0.04 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 3 1 0.04 -0.06 0.27 0.31 0.27 0.33 -0.01 0.01 -0.04 4 1 0.04 0.06 -0.27 -0.31 0.27 0.33 -0.01 -0.01 0.04 5 1 0.42 0.00 0.00 0.00 -0.31 0.00 -0.07 0.00 0.00 6 6 0.02 0.03 0.00 0.01 0.00 0.02 -0.01 0.01 -0.04 7 1 -0.07 0.00 0.27 -0.06 0.20 -0.13 0.06 -0.35 0.31 8 1 0.04 -0.07 -0.27 -0.19 -0.08 -0.20 0.34 0.11 0.26 9 1 -0.21 -0.37 0.00 0.11 -0.13 0.00 -0.25 0.11 0.00 10 6 0.02 -0.03 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.04 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 1 -0.21 0.37 0.00 -0.11 -0.13 0.00 -0.25 -0.11 0.00 22 23 24 E E A1 Frequencies -- 1472.6396 1472.6396 1484.9238 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3351 1.3552 IR Inten -- 25.0097 25.0097 42.0865 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 3 1 0.05 -0.11 0.38 -0.03 -0.02 -0.05 -0.22 -0.20 -0.23 4 1 0.05 0.11 -0.38 0.03 -0.02 -0.05 0.22 -0.20 -0.23 5 1 0.58 0.00 0.00 0.00 0.04 0.01 0.00 0.23 0.00 6 6 -0.01 -0.02 -0.01 0.02 0.03 0.00 0.01 0.00 0.03 7 1 0.06 -0.03 -0.15 -0.10 -0.01 0.35 -0.06 0.29 -0.23 8 1 -0.01 0.07 0.23 0.07 -0.08 -0.30 -0.28 -0.09 -0.23 9 1 0.11 0.27 0.00 -0.27 -0.43 0.00 0.20 -0.12 0.00 10 6 -0.01 0.02 0.01 -0.02 0.03 0.00 -0.01 0.00 0.03 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 1 0.11 -0.27 0.00 0.27 -0.43 0.00 -0.20 -0.12 0.00 25 26 27 A1 E E Frequencies -- 3073.2842 3074.3783 3074.3783 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7241 5.7277 5.7277 IR Inten -- 0.4073 3.0989 3.0993 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 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 3 1 0.26 -0.15 -0.11 0.04 -0.02 -0.01 0.38 -0.21 -0.15 4 1 -0.26 -0.15 -0.11 -0.05 -0.03 -0.02 -0.37 -0.21 -0.15 5 1 0.00 0.04 0.35 0.00 0.01 0.05 0.00 0.06 0.49 6 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 7 1 -0.26 -0.15 -0.11 0.34 0.20 0.14 0.15 0.09 0.06 8 1 0.00 0.30 -0.11 0.00 -0.40 0.14 0.00 -0.17 0.06 9 1 0.03 -0.02 0.35 -0.04 0.03 -0.45 -0.02 0.01 -0.20 10 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 11 1 0.00 0.30 -0.11 0.00 0.35 -0.12 0.00 -0.25 0.09 12 1 0.26 -0.15 -0.11 0.30 -0.17 -0.12 -0.23 0.13 0.09 13 1 -0.03 -0.02 0.35 -0.04 -0.02 0.40 0.03 0.02 -0.29 28 29 30 A2 E E Frequencies -- 3182.8004 3183.8873 3183.8873 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6021 6.6195 6.6195 IR Inten -- 0.0000 8.3604 8.3598 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 3 1 -0.33 0.20 0.13 0.06 -0.03 -0.02 0.46 -0.27 -0.19 4 1 -0.33 -0.20 -0.13 0.06 0.04 0.03 0.46 0.27 0.19 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 6 6 -0.03 -0.05 0.00 -0.04 -0.06 0.00 -0.01 -0.03 0.00 7 1 0.33 0.19 0.13 0.44 0.25 0.18 0.18 0.10 0.07 8 1 -0.01 0.38 -0.13 -0.01 0.50 -0.18 0.00 0.20 -0.07 9 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.03 0.05 0.00 0.03 -0.05 0.00 -0.02 0.04 0.00 11 1 -0.01 -0.38 0.13 0.01 0.43 -0.15 0.00 -0.33 0.12 12 1 0.33 -0.19 -0.13 -0.37 0.21 0.15 0.29 -0.16 -0.12 13 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 31 32 33 A1 E E Frequencies -- 3186.4485 3187.3443 3187.3443 Red. masses -- 1.1106 1.1104 1.1104 Frc consts -- 6.6436 6.6465 6.6465 IR Inten -- 3.0663 1.8980 1.8983 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 0.02 0.05 0.00 0.03 0.07 0.00 0.00 0.00 3 1 0.21 -0.12 -0.08 0.29 -0.16 -0.10 0.00 0.00 0.00 4 1 -0.21 -0.12 -0.08 -0.29 -0.16 -0.10 0.01 0.01 0.00 5 1 0.00 -0.04 -0.45 0.00 -0.07 -0.64 0.00 0.00 0.00 6 6 0.02 -0.01 0.05 -0.01 0.01 -0.04 -0.02 0.01 -0.06 7 1 -0.21 -0.12 -0.08 0.14 0.08 0.05 0.25 0.15 0.09 8 1 0.00 0.24 -0.08 0.00 -0.17 0.05 0.00 -0.28 0.09 9 1 -0.04 0.02 -0.45 0.03 -0.02 0.32 0.05 -0.03 0.55 10 6 -0.02 -0.01 0.05 0.01 0.01 -0.04 -0.02 -0.01 0.06 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 1 0.04 0.02 -0.45 -0.03 -0.02 0.32 0.05 0.03 -0.56 ------------------- - 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 -- 305.51534 305.51534 492.21127 X -0.54919 0.83570 0.00000 Y 0.83570 0.54919 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 0.17597 Rotational constants (GHZ): 5.90720 5.90720 3.66660 Zero-point vibrational energy 303496.8 (Joules/Mol) 72.53748 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.55 288.48 288.48 367.64 367.64 (Kelvin) 409.79 897.52 1013.11 1013.11 1320.94 1378.71 1378.71 1541.54 1541.54 1548.68 1972.77 1972.77 2025.88 2088.55 2107.05 2107.05 2118.80 2118.80 2136.47 4421.76 4423.34 4423.34 4579.33 4580.90 4580.90 4584.58 4585.87 4585.87 Zero-point correction= 0.115596 (Hartree/Particle) Thermal correction to Energy= 0.122213 Thermal correction to Enthalpy= 0.123157 Thermal correction to Gibbs Free Energy= 0.087303 Sum of electronic and zero-point Energies= -517.567677 Sum of electronic and thermal Energies= -517.561060 Sum of electronic and thermal Enthalpies= -517.560116 Sum of electronic and thermal Free Energies= -517.595970 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.690 22.438 75.462 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 23.150 Vibrational 74.913 16.476 13.372 Vibration 1 0.623 1.888 2.514 Vibration 2 0.638 1.839 2.128 Vibration 3 0.638 1.839 2.128 Vibration 4 0.666 1.753 1.692 Vibration 5 0.666 1.753 1.692 Vibration 6 0.683 1.702 1.505 Q Log10(Q) Ln(Q) Total Bot 0.697468D-40 -40.156476 -92.463703 Total V=0 0.103230D+14 13.013805 29.965393 Vib (Bot) 0.102598D-51 -51.988861 -119.708775 Vib (Bot) 1 0.123894D+01 0.093051 0.214257 Vib (Bot) 2 0.994280D+00 -0.002491 -0.005736 Vib (Bot) 3 0.994280D+00 -0.002491 -0.005736 Vib (Bot) 4 0.761789D+00 -0.118165 -0.272086 Vib (Bot) 5 0.761788D+00 -0.118166 -0.272086 Vib (Bot) 6 0.673309D+00 -0.171786 -0.395551 Vib (V=0) 0.151852D+02 1.181420 2.720321 Vib (V=0) 1 0.183603D+01 0.263880 0.607605 Vib (V=0) 2 0.161292D+01 0.207613 0.478047 Vib (V=0) 3 0.161292D+01 0.207613 0.478047 Vib (V=0) 4 0.141122D+01 0.149595 0.344455 Vib (V=0) 5 0.141122D+01 0.149595 0.344454 Vib (V=0) 6 0.133866D+01 0.126669 0.291667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.255761D+05 4.407834 10.149413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000016856 2 6 0.000000000 0.000044413 0.000052819 3 1 0.000033062 -0.000019520 -0.000017982 4 1 -0.000033062 -0.000019520 -0.000017982 5 1 0.000000000 -0.000000570 -0.000011236 6 6 0.000038463 -0.000022207 0.000052819 7 1 -0.000033436 -0.000018872 -0.000017982 8 1 -0.000000374 0.000038393 -0.000017982 9 1 -0.000000494 0.000000285 -0.000011236 10 6 -0.000038463 -0.000022207 0.000052819 11 1 0.000000374 0.000038393 -0.000017982 12 1 0.000033436 -0.000018872 -0.000017982 13 1 0.000000494 0.000000285 -0.000011236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052819 RMS 0.000025688 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 0.00167 0.00643 0.00643 Eigenvalues --- 0.00993 0.04582 0.04910 0.04968 0.04968 Eigenvalues --- 0.06156 0.06156 0.10053 0.10105 0.10196 Eigenvalues --- 0.10196 0.10486 0.10486 0.14577 0.14577 Eigenvalues --- 0.17285 0.26013 0.29068 0.29069 0.53290 Eigenvalues --- 0.55082 0.55082 0.74640 0.76425 0.76425 Eigenvalues --- 0.86377 0.88746 0.88746 Angle between quadratic step and forces= 33.83 degrees. ClnCor: largest displacement from symmetrization is 1.04D-09 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 7. TrRot= 0.000000 0.000000 0.000009 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 0.00000 0.00000 0.00000 Z1 0.98496 -0.00002 0.00000 -0.00004 -0.00004 0.98492 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.10692 0.00004 0.00000 0.00005 0.00005 3.10697 Z2 -0.50171 0.00005 0.00000 0.00006 0.00007 -0.50164 X3 -1.68393 0.00003 0.00000 0.00006 0.00006 -1.68387 Y3 4.10017 -0.00002 0.00000 -0.00002 -0.00002 4.10014 Z3 0.15667 -0.00002 0.00000 -0.00005 -0.00004 0.15663 X4 1.68393 -0.00003 0.00000 -0.00006 -0.00006 1.68387 Y4 4.10017 -0.00002 0.00000 -0.00002 -0.00002 4.10014 Z4 0.15667 -0.00002 0.00000 -0.00005 -0.00004 0.15663 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.92682 0.00000 0.00000 0.00006 0.00006 2.92688 Z5 -2.55622 -0.00001 0.00000 0.00002 0.00003 -2.55619 X6 2.69067 0.00004 0.00000 0.00004 0.00004 2.69072 Y6 -1.55346 -0.00002 0.00000 -0.00002 -0.00002 -1.55349 Z6 -0.50171 0.00005 0.00000 0.00006 0.00007 -0.50164 X7 4.39281 -0.00003 0.00000 -0.00005 -0.00005 4.39276 Y7 -0.59175 -0.00002 0.00000 -0.00004 -0.00004 -0.59180 Z7 0.15667 -0.00002 0.00000 -0.00005 -0.00004 0.15663 X8 2.70888 0.00000 0.00000 0.00001 0.00001 2.70889 Y8 -3.50841 0.00004 0.00000 0.00007 0.00007 -3.50835 Z8 0.15667 -0.00002 0.00000 -0.00005 -0.00004 0.15663 X9 2.53470 0.00000 0.00000 0.00005 0.00005 2.53476 Y9 -1.46341 0.00000 0.00000 -0.00003 -0.00003 -1.46344 Z9 -2.55622 -0.00001 0.00000 0.00002 0.00003 -2.55619 X10 -2.69067 -0.00004 0.00000 -0.00004 -0.00004 -2.69072 Y10 -1.55346 -0.00002 0.00000 -0.00002 -0.00002 -1.55349 Z10 -0.50171 0.00005 0.00000 0.00006 0.00007 -0.50164 X11 -2.70888 0.00000 0.00000 -0.00001 -0.00001 -2.70889 Y11 -3.50841 0.00004 0.00000 0.00007 0.00007 -3.50835 Z11 0.15667 -0.00002 0.00000 -0.00005 -0.00004 0.15663 X12 -4.39281 0.00003 0.00000 0.00005 0.00005 -4.39276 Y12 -0.59175 -0.00002 0.00000 -0.00004 -0.00004 -0.59180 Z12 0.15667 -0.00002 0.00000 -0.00005 -0.00004 0.15663 X13 -2.53470 0.00000 0.00000 -0.00005 -0.00005 -2.53476 Y13 -1.46341 0.00000 0.00000 -0.00003 -0.00003 -1.46344 Z13 -2.55622 -0.00001 0.00000 0.00002 0.00003 -2.55619 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000067 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.824271D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 16 19:59:06 2015.