Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102191/Gau-10680.inp" -scrdir="/home/scan-user-1/run/102191/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10681. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8292909.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; -------------------- S(CH3)3 Frequencyc3v -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. 0.52119 C 0. 1.64414 -0.26546 H -0.89107 2.1697 0.08287 H 0.89107 2.1697 0.08287 H 0. 1.54884 -1.35268 C -1.42387 -0.82207 -0.26546 H -1.43348 -1.85654 0.08287 H -2.32455 -0.31316 0.08287 H -1.34133 -0.77442 -1.35268 C 1.42387 -0.82207 -0.26546 H 2.32455 -0.31316 0.08287 H 1.43348 -1.85654 0.08287 H 1.34133 -0.77442 -1.35268 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 0.521194 2 6 0 0.000000 1.644138 -0.265460 3 1 0 -0.891070 2.169705 0.082870 4 1 0 0.891070 2.169705 0.082870 5 1 0 0.000000 1.548835 -1.352682 6 6 0 -1.423865 -0.822069 -0.265460 7 1 0 -1.433484 -1.856542 0.082870 8 1 0 -2.324554 -0.313163 0.082870 9 1 0 -1.341330 -0.774417 -1.352682 10 6 0 1.423865 -0.822069 -0.265460 11 1 0 2.324554 -0.313163 0.082870 12 1 0 1.433484 -1.856542 0.082870 13 1 0 1.341330 -0.774417 -1.352682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822639 0.000000 3 H 2.386159 1.091586 0.000000 4 H 2.386159 1.091586 1.782140 0.000000 5 H 2.431111 1.091391 1.800082 1.800082 0.000000 6 C 1.822639 2.847730 3.058744 3.798812 2.971637 7 H 2.386159 3.798812 4.062620 4.649109 3.963872 8 H 2.386158 3.058744 2.866969 4.062619 3.306266 9 H 2.431111 2.971637 3.306266 3.963871 2.682660 10 C 1.822639 2.847730 3.798812 3.058744 2.971637 11 H 2.386158 3.058744 4.062619 2.866969 3.306266 12 H 2.386159 3.798812 4.649109 4.062620 3.963872 13 H 2.431111 2.971637 3.963871 3.306266 2.682660 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091586 1.782140 0.000000 9 H 1.091391 1.800082 1.800082 0.000000 10 C 2.847730 3.058743 3.798811 2.971637 0.000000 11 H 3.798811 4.062618 4.649108 3.963871 1.091586 12 H 3.058743 2.866968 4.062618 3.306266 1.091586 13 H 2.971637 3.306266 3.963871 2.682660 1.091391 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800082 1.800082 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 0.521194 2 6 0 0.000000 1.644138 -0.265460 3 1 0 -0.891070 2.169705 0.082870 4 1 0 0.891070 2.169705 0.082870 5 1 0 0.000000 1.548835 -1.352682 6 6 0 -1.423865 -0.822069 -0.265460 7 1 0 -1.433485 -1.856542 0.082870 8 1 0 -2.324555 -0.313163 0.082870 9 1 0 -1.341330 -0.774417 -1.352682 10 6 0 1.423865 -0.822069 -0.265460 11 1 0 2.324555 -0.313163 0.082870 12 1 0 1.433485 -1.856542 0.082870 13 1 0 1.341330 -0.774417 -1.352682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072134 5.9072134 3.6665275 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 185.9414473117 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) = -517.683272996 A.U. after 13 cycles NFock= 13 Conv=0.25D-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. 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= 2.66D-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 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05809 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 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 -- 0.58600 0.59307 0.59307 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66935 0.71072 0.71072 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 1.39901 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 -- 2.14999 2.14999 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16388 2.38463 2.42226 2.42226 2.59525 Alpha virt. eigenvalues -- 2.59525 2.62132 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 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 S 14.971333 0.250602 -0.030588 -0.030588 -0.032215 0.250602 2 C 0.250602 5.162919 0.381889 0.381889 0.376170 -0.030111 3 H -0.030588 0.381889 0.462081 -0.014793 -0.018449 -0.000573 4 H -0.030588 0.381889 -0.014793 0.462081 -0.018449 0.002099 5 H -0.032215 0.376170 -0.018449 -0.018449 0.492237 -0.004101 6 C 0.250602 -0.030111 -0.000573 0.002099 -0.004101 5.162919 7 H -0.030588 0.002099 0.000001 -0.000052 0.000005 0.381889 8 H -0.030588 -0.000573 0.001494 0.000001 -0.000283 0.381889 9 H -0.032215 -0.004101 -0.000283 0.000005 0.004024 0.376170 10 C 0.250602 -0.030111 0.002099 -0.000573 -0.004101 -0.030111 11 H -0.030588 -0.000573 0.000001 0.001494 -0.000283 0.002099 12 H -0.030588 0.002099 -0.000052 0.000001 0.000005 -0.000573 13 H -0.032215 -0.004101 0.000005 -0.000283 0.004024 -0.004101 7 8 9 10 11 12 1 S -0.030588 -0.030588 -0.032215 0.250602 -0.030588 -0.030588 2 C 0.002099 -0.000573 -0.004101 -0.030111 -0.000573 0.002099 3 H 0.000001 0.001494 -0.000283 0.002099 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000573 0.001494 0.000001 5 H 0.000005 -0.000283 0.004024 -0.004101 -0.000283 0.000005 6 C 0.381889 0.381889 0.376170 -0.030111 0.002099 -0.000573 7 H 0.462081 -0.014793 -0.018449 -0.000573 0.000001 0.001494 8 H -0.014793 0.462081 -0.018449 0.002099 -0.000052 0.000001 9 H -0.018449 -0.018449 0.492237 -0.004101 0.000005 -0.000283 10 C -0.000573 0.002099 -0.004101 5.162919 0.381889 0.381889 11 H 0.000001 -0.000052 0.000005 0.381889 0.462081 -0.014793 12 H 0.001494 0.000001 -0.000283 0.381889 -0.014793 0.462081 13 H -0.000283 0.000005 0.004024 0.376170 -0.018449 -0.018449 13 1 S -0.032215 2 C -0.004101 3 H 0.000005 4 H -0.000283 5 H 0.004024 6 C -0.004101 7 H -0.000283 8 H 0.000005 9 H 0.004024 10 C 0.376170 11 H -0.018449 12 H -0.018449 13 H 0.492237 Mulliken charges: 1 1 S 0.557036 2 C -0.488098 3 H 0.217169 4 H 0.217169 5 H 0.201415 6 C -0.488098 7 H 0.217169 8 H 0.217169 9 H 0.201415 10 C -0.488098 11 H 0.217169 12 H 0.217169 13 H 0.201415 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557036 2 C 0.147655 6 C 0.147655 10 C 0.147655 APT charges: 1 1 S 0.387867 2 C -0.005638 3 H 0.082597 4 H 0.082597 5 H 0.044486 6 C -0.005640 7 H 0.082599 8 H 0.082598 9 H 0.044487 10 C -0.005640 11 H 0.082598 12 H 0.082599 13 H 0.044487 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387867 2 C 0.204042 6 C 0.204044 10 C 0.204044 Electronic spatial extent (au): = 413.9530 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= -22.8901 YY= -22.8901 ZZ= -30.6369 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5823 YY= 2.5823 ZZ= -5.1645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0074 ZZZ= -5.4632 XYY= 0.0000 XXY= -3.0074 XXZ= 0.7845 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7845 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2036 YYYY= -194.2036 ZZZZ= -76.3879 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5822 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7345 XXZZ= -50.5174 YYZZ= -50.5174 XXYZ= 2.5822 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859414473117D+02 E-N=-1.583506993388D+03 KE= 5.151294697836D+02 Symmetry A' KE= 4.360000578268D+02 Symmetry A" KE= 7.912941195683D+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 57.981 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 --- -7.8128 -7.6893 -7.6860 -0.0033 -0.0013 0.0092 Low frequencies --- 161.9237 199.6457 199.6457 DSYEVD-2 returned Info= 67 IAlg= 4 N= 33 NDim= 33 NE2= 27802151 trying DSYEV. Diagonal vibrational polarizability: 0.9117096 0.9117115 0.9923234 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 -- 161.9235 199.6456 199.6457 Red. masses -- 1.0177 1.0382 1.0382 Frc consts -- 0.0157 0.0244 0.0244 IR Inten -- 0.0000 0.0590 0.0590 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 -0.44 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 0.18 -0.08 -0.26 0.14 -0.07 -0.23 -0.25 0.11 0.28 8 1 -0.02 -0.19 0.26 -0.02 -0.16 0.13 0.02 0.27 -0.34 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 -0.02 0.19 -0.26 -0.02 0.16 -0.13 -0.02 0.27 -0.34 12 1 0.18 0.08 0.26 0.14 0.07 0.23 0.25 0.11 0.28 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 -- 255.4272 255.4274 284.7848 Red. masses -- 2.5383 2.5383 2.8081 Frc consts -- 0.0976 0.0976 0.1342 IR Inten -- 0.0825 0.0825 0.0190 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 0.37 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 0.36 -0.13 0.04 0.11 -0.13 0.15 0.04 0.02 -0.25 8 1 0.01 -0.33 -0.15 -0.09 -0.25 0.04 0.03 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 -0.01 -0.33 -0.15 -0.09 0.25 -0.04 -0.03 0.02 -0.25 12 1 -0.36 -0.13 0.04 0.11 0.13 -0.15 -0.04 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 -- 623.8032 704.1387 704.1390 Red. masses -- 4.9190 6.1162 6.1162 Frc consts -- 1.1278 1.7867 1.7867 IR Inten -- 2.3469 1.1434 1.1433 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 -0.23 -0.16 -0.16 -0.31 -0.19 -0.18 0.05 -0.04 -0.01 8 1 -0.26 -0.12 -0.16 -0.17 -0.03 -0.09 -0.27 -0.18 -0.15 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 0.26 -0.12 -0.16 -0.17 0.03 0.10 0.27 -0.18 -0.15 12 1 0.23 -0.16 -0.16 -0.31 0.19 0.18 -0.05 -0.04 -0.01 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 -- 917.8826 958.1791 958.1791 Red. masses -- 1.1572 1.1709 1.1709 Frc consts -- 0.5744 0.6334 0.6334 IR Inten -- 0.0000 1.1030 1.1028 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 0.18 -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 0.35 0.09 0.12 0.21 0.11 0.20 -0.02 -0.09 -0.21 8 1 -0.26 -0.26 -0.12 -0.02 -0.09 0.08 -0.22 -0.10 -0.28 9 1 0.09 -0.15 0.00 -0.20 -0.21 -0.07 0.45 0.21 0.12 10 6 -0.03 -0.06 0.00 0.00 0.03 -0.04 -0.03 0.00 -0.07 11 1 -0.26 0.26 0.12 0.02 -0.09 0.08 -0.22 0.10 0.28 12 1 0.35 -0.09 -0.12 -0.21 0.11 0.20 -0.02 0.09 0.21 13 1 0.09 0.15 0.00 0.21 -0.22 -0.07 0.45 -0.20 -0.12 13 14 15 E E A1 Frequencies -- 1071.3063 1071.3064 1076.3177 Red. masses -- 1.3301 1.3301 1.3695 Frc consts -- 0.8994 0.8994 0.9348 IR Inten -- 11.2784 11.2785 11.9076 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 0.27 0.12 0.16 -0.37 -0.10 -0.07 0.08 0.11 0.22 8 1 -0.11 -0.15 0.02 0.34 0.29 0.17 0.14 0.01 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 -0.11 0.15 -0.02 -0.34 0.29 0.17 -0.14 0.01 0.22 12 1 0.27 -0.12 -0.16 0.37 -0.10 -0.07 -0.08 0.11 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 -- 1371.0623 1371.0623 1407.9932 Red. masses -- 1.1458 1.1458 1.1500 Frc consts -- 1.2691 1.2691 1.3433 IR Inten -- 0.4992 0.4991 1.7739 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 -0.36 -0.05 -0.20 0.20 0.03 0.13 0.29 0.04 0.17 8 1 -0.22 -0.28 -0.21 0.13 0.16 0.11 0.18 0.23 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 -0.22 0.28 0.21 -0.13 0.16 0.11 -0.18 0.23 0.17 12 1 -0.36 0.05 0.20 -0.20 0.03 0.13 -0.29 0.04 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 -- 1451.6492 1464.3746 1464.3746 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3055 1.3241 1.3241 IR Inten -- 0.0000 10.0802 10.0800 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 0.04 0.07 0.27 0.19 -0.08 -0.20 -0.34 0.11 0.26 8 1 -0.07 0.00 -0.27 0.05 0.20 -0.13 -0.06 -0.35 0.31 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 -0.07 0.00 0.27 -0.06 0.20 -0.13 -0.06 0.35 -0.31 12 1 0.04 -0.07 -0.27 -0.19 -0.08 -0.20 -0.34 -0.11 -0.26 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 -- 1472.6356 1472.6357 1484.8351 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3351 1.3551 IR Inten -- 24.9264 24.9265 42.0895 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 0.24 0.00 6 6 -0.01 0.02 0.01 -0.02 0.03 0.00 -0.01 0.00 0.03 7 1 -0.01 -0.07 -0.23 -0.07 -0.08 -0.30 0.28 -0.09 -0.23 8 1 0.06 0.03 0.15 0.10 -0.01 0.35 0.06 0.29 -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 0.06 -0.03 -0.15 -0.10 -0.01 0.35 -0.06 0.29 -0.23 12 1 -0.01 0.07 0.23 0.07 -0.08 -0.30 -0.28 -0.09 -0.23 13 1 0.12 0.27 0.00 -0.27 -0.43 0.00 0.20 -0.12 0.00 25 26 27 A1 E E Frequencies -- 3073.5632 3074.6729 3074.6729 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7252 5.7289 5.7289 IR Inten -- 0.4010 3.0858 3.0862 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 0.01 -0.01 0.00 0.38 -0.21 -0.15 4 1 -0.26 -0.15 -0.11 0.00 0.00 0.00 -0.38 -0.21 -0.15 5 1 0.00 0.04 0.35 0.00 0.00 0.01 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 0.00 0.30 -0.11 0.00 -0.38 0.13 0.00 -0.21 0.07 8 1 0.26 -0.15 -0.11 -0.32 0.19 0.13 -0.19 0.11 0.07 9 1 -0.03 -0.02 0.35 0.04 0.02 -0.43 0.02 0.01 -0.24 10 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 11 1 -0.26 -0.15 -0.11 -0.32 -0.19 -0.13 0.20 0.12 0.08 12 1 0.00 0.30 -0.11 0.00 0.37 -0.13 0.00 -0.22 0.08 13 1 0.03 -0.02 0.35 0.04 -0.02 0.42 -0.02 0.01 -0.25 28 29 30 A2 E E Frequencies -- 3183.4271 3184.5127 3184.5127 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6047 6.6222 6.6222 IR Inten -- 0.0000 8.3406 8.3400 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 0.00 0.00 0.00 -0.08 0.00 0.00 3 1 0.33 -0.20 -0.13 0.01 -0.01 0.00 0.47 -0.28 -0.19 4 1 0.33 0.20 0.13 0.01 0.00 0.00 0.47 0.28 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 -0.03 0.06 0.00 -0.02 0.03 0.00 7 1 0.01 0.38 -0.13 -0.01 -0.47 0.17 0.00 -0.26 0.09 8 1 -0.33 0.19 0.13 0.41 -0.23 -0.17 0.23 -0.13 -0.09 9 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 10 6 0.03 0.05 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 11 1 -0.33 -0.19 -0.13 -0.40 -0.23 -0.16 0.24 0.14 0.10 12 1 0.01 -0.38 0.13 0.01 -0.47 0.16 0.00 0.28 -0.10 13 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 31 32 33 A1 E E Frequencies -- 3186.5317 3187.4202 3187.4202 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6438 6.6467 6.6467 IR Inten -- 3.0690 1.9433 1.9436 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 -0.01 0.01 0.00 4 1 -0.21 -0.12 -0.08 -0.29 -0.16 -0.10 -0.01 0.00 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 0.00 0.24 -0.08 0.00 -0.18 0.05 0.00 -0.29 0.09 8 1 0.21 -0.12 -0.08 -0.14 0.08 0.05 -0.25 0.15 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 -0.21 -0.12 -0.08 0.14 0.08 0.05 -0.25 -0.15 -0.09 12 1 0.00 0.24 -0.08 0.00 -0.17 0.05 0.00 0.29 -0.09 13 1 -0.04 0.02 -0.45 0.03 -0.02 0.32 -0.05 0.03 -0.55 ------------------- - 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 -- 305.51481 305.51481 492.22082 X -0.03738 0.99930 0.00000 Y 0.99930 0.03738 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): 5.90721 5.90721 3.66653 Zero-point vibrational energy 303489.4 (Joules/Mol) 72.53570 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.97 287.25 287.25 367.50 367.50 (Kelvin) 409.74 897.51 1013.10 1013.10 1320.63 1378.60 1378.60 1541.37 1541.37 1548.58 1972.65 1972.65 2025.79 2088.60 2106.91 2106.91 2118.79 2118.79 2136.34 4422.17 4423.76 4423.76 4580.24 4581.80 4581.80 4584.70 4585.98 4585.98 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= 0.087291 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= -517.595982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.691 22.443 75.493 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 13.402 Vibration 1 0.622 1.889 2.527 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 0.706622D-40 -40.150813 -92.450662 Total V=0 0.104271D+14 13.018163 29.975428 Vib (Bot) 0.103944D-51 -51.983201 -119.695743 Vib (Bot) 1 0.124778D+01 0.096139 0.221368 Vib (Bot) 2 0.998882D+00 -0.000486 -0.001119 Vib (Bot) 3 0.998881D+00 -0.000486 -0.001119 Vib (Bot) 4 0.762117D+00 -0.117978 -0.271656 Vib (Bot) 5 0.762116D+00 -0.117979 -0.271656 Vib (Bot) 6 0.673397D+00 -0.171729 -0.395420 Vib (V=0) 0.153382D+02 1.185775 2.730348 Vib (V=0) 1 0.184423D+01 0.265816 0.612063 Vib (V=0) 2 0.161703D+01 0.208719 0.480593 Vib (V=0) 3 0.161703D+01 0.208719 0.480593 Vib (V=0) 4 0.141149D+01 0.149679 0.344649 Vib (V=0) 5 0.141149D+01 0.149679 0.344649 Vib (V=0) 6 0.133873D+01 0.126692 0.291719 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.255763D+05 4.407837 10.149421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000002126 2 6 0.000000000 0.000001185 -0.000001983 3 1 0.000001163 -0.000000813 0.000000212 4 1 -0.000001163 -0.000000813 0.000000212 5 1 0.000000000 0.000000042 0.000000851 6 6 -0.000001027 -0.000000593 -0.000001983 7 1 0.000000122 0.000001413 0.000000212 8 1 0.000001285 -0.000000601 0.000000212 9 1 -0.000000037 -0.000000021 0.000000851 10 6 0.000001027 -0.000000593 -0.000001983 11 1 -0.000001285 -0.000000601 0.000000212 12 1 -0.000000122 0.000001413 0.000000212 13 1 0.000000037 -0.000000021 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000948 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 --- 0.06156 0.06156 0.10054 0.10104 0.10195 Eigenvalues --- 0.10195 0.10486 0.10486 0.14576 0.14576 Eigenvalues --- 0.17286 0.26012 0.29071 0.29071 0.53298 Eigenvalues --- 0.55090 0.55090 0.74670 0.76430 0.76430 Eigenvalues --- 0.86376 0.88771 0.88771 Angle between quadratic step and forces= 49.50 degrees. ClnCor: largest displacement from symmetrization is 2.36D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 12. TrRot= 0.000000 0.000000 -0.000001 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 0.98491 0.00000 0.00000 0.00000 0.00000 0.98492 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.10697 0.00000 0.00000 0.00000 0.00000 3.10697 Z2 -0.50165 0.00000 0.00000 -0.00001 -0.00001 -0.50165 X3 -1.68388 0.00000 0.00000 0.00001 0.00001 -1.68387 Y3 4.10015 0.00000 0.00000 -0.00001 -0.00001 4.10014 Z3 0.15660 0.00000 0.00000 0.00000 0.00000 0.15661 X4 1.68388 0.00000 0.00000 -0.00001 -0.00001 1.68387 Y4 4.10015 0.00000 0.00000 -0.00001 -0.00001 4.10014 Z4 0.15660 0.00000 0.00000 0.00000 0.00000 0.15661 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.92687 0.00000 0.00000 0.00000 0.00000 2.92687 Z5 -2.55620 0.00000 0.00000 0.00000 0.00000 -2.55620 X6 -2.69072 0.00000 0.00000 0.00000 0.00000 -2.69071 Y6 -1.55349 0.00000 0.00000 0.00000 0.00000 -1.55348 Z6 -0.50165 0.00000 0.00000 -0.00001 -0.00001 -0.50165 X7 -2.70889 0.00000 0.00000 0.00000 0.00000 -2.70889 Y7 -3.50836 0.00000 0.00000 0.00001 0.00001 -3.50835 Z7 0.15660 0.00000 0.00000 0.00000 0.00000 0.15661 X8 -4.39277 0.00000 0.00000 0.00001 0.00001 -4.39276 Y8 -0.59179 0.00000 0.00000 0.00000 0.00000 -0.59179 Z8 0.15660 0.00000 0.00000 0.00000 0.00000 0.15661 X9 -2.53475 0.00000 0.00000 0.00000 0.00000 -2.53475 Y9 -1.46344 0.00000 0.00000 0.00000 0.00000 -1.46344 Z9 -2.55620 0.00000 0.00000 0.00000 0.00000 -2.55620 X10 2.69072 0.00000 0.00000 0.00000 0.00000 2.69071 Y10 -1.55349 0.00000 0.00000 0.00000 0.00000 -1.55348 Z10 -0.50165 0.00000 0.00000 -0.00001 -0.00001 -0.50165 X11 4.39277 0.00000 0.00000 -0.00001 -0.00001 4.39276 Y11 -0.59179 0.00000 0.00000 0.00000 0.00000 -0.59179 Z11 0.15660 0.00000 0.00000 0.00000 0.00000 0.15661 X12 2.70889 0.00000 0.00000 0.00000 0.00000 2.70889 Y12 -3.50836 0.00000 0.00000 0.00001 0.00001 -3.50835 Z12 0.15660 0.00000 0.00000 0.00000 0.00000 0.15661 X13 2.53475 0.00000 0.00000 0.00000 0.00000 2.53475 Y13 -1.46344 0.00000 0.00000 0.00000 0.00000 -1.46344 Z13 -2.55620 0.00000 0.00000 0.00000 0.00000 -2.55620 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.052591D-11 Optimization completed. -- Stationary point found. 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 3 minutes 4.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 13:23:06 2014.