Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103901/Gau-13116.inp" -scrdir="/home/scan-user-1/run/103901/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13117. 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-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8482626.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; ------------ SME3_FREQ_ya ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. 0.52121 C 0. 1.64413 -0.26547 H -0.89107 2.16969 0.08286 H 0.89107 2.16969 0.08286 H 0. 1.54881 -1.35269 C -1.42386 -0.82206 -0.26547 H -1.43347 -1.85654 0.08286 H -2.32454 -0.31316 0.08286 H -1.34131 -0.7744 -1.35269 C 1.42386 -0.82206 -0.26547 H 2.32454 -0.31316 0.08286 H 1.43347 -1.85654 0.08286 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 0.521208 2 6 0 0.000000 1.644127 -0.265467 3 1 0 -0.891070 2.169692 0.082855 4 1 0 0.891070 2.169692 0.082855 5 1 0 0.000000 1.548806 -1.352686 6 6 0 -1.423856 -0.822064 -0.265467 7 1 0 -1.433474 -1.856535 0.082855 8 1 0 -2.324544 -0.313157 0.082855 9 1 0 -1.341305 -0.774403 -1.352686 10 6 0 1.423856 -0.822064 -0.265467 11 1 0 2.324544 -0.313157 0.082855 12 1 0 1.433474 -1.856535 0.082855 13 1 0 1.341305 -0.774403 -1.352686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822639 0.000000 3 H 2.386152 1.091583 0.000000 4 H 2.386152 1.091583 1.782140 0.000000 5 H 2.431107 1.091390 1.800079 1.800079 0.000000 6 C 1.822639 2.847712 3.058724 3.798791 2.971605 7 H 2.386152 3.798791 4.062599 4.649087 3.963833 8 H 2.386152 3.058724 2.866947 4.062599 3.306234 9 H 2.431107 2.971605 3.306234 3.963833 2.682611 10 C 1.822639 2.847712 3.798791 3.058724 2.971605 11 H 2.386152 3.058724 4.062599 2.866947 3.306234 12 H 2.386152 3.798791 4.649087 4.062599 3.963833 13 H 2.431107 2.971605 3.963833 3.306234 2.682611 6 7 8 9 10 6 C 0.000000 7 H 1.091583 0.000000 8 H 1.091583 1.782140 0.000000 9 H 1.091390 1.800079 1.800079 0.000000 10 C 2.847712 3.058724 3.798791 2.971605 0.000000 11 H 3.798791 4.062599 4.649087 3.963833 1.091583 12 H 3.058724 2.866947 4.062599 3.306234 1.091583 13 H 2.971605 3.306234 3.963833 2.682611 1.091390 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800079 1.800079 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 0.521208 2 6 0 0.000000 1.644127 -0.265467 3 1 0 -0.891070 2.169692 0.082855 4 1 0 0.891070 2.169692 0.082855 5 1 0 0.000000 1.548806 -1.352686 6 6 0 -1.423856 -0.822064 -0.265467 7 1 0 -1.433474 -1.856535 0.082855 8 1 0 -2.324544 -0.313157 0.082855 9 1 0 -1.341305 -0.774403 -1.352686 10 6 0 1.423856 -0.822064 -0.265467 11 1 0 2.324544 -0.313157 0.082855 12 1 0 1.433474 -1.856535 0.082855 13 1 0 1.341305 -0.774403 -1.352686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072365 5.9072365 3.6665779 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 185.9419361316 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= 4.44D-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 -0.66854 -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 -0.09931 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16085 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25273 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39643 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 1.39900 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82561 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91315 1.91315 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15225 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42226 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971336 0.250602 -0.030589 -0.030589 -0.032216 0.250602 2 C 0.250602 5.162918 0.381890 0.381890 0.376171 -0.030112 3 H -0.030589 0.381890 0.462081 -0.014792 -0.018449 -0.000573 4 H -0.030589 0.381890 -0.014792 0.462081 -0.018449 0.002099 5 H -0.032216 0.376171 -0.018449 -0.018449 0.492237 -0.004101 6 C 0.250602 -0.030112 -0.000573 0.002099 -0.004101 5.162918 7 H -0.030589 0.002099 0.000001 -0.000053 0.000005 0.381890 8 H -0.030589 -0.000573 0.001494 0.000001 -0.000283 0.381890 9 H -0.032216 -0.004101 -0.000283 0.000005 0.004025 0.376171 10 C 0.250602 -0.030112 0.002099 -0.000573 -0.004101 -0.030112 11 H -0.030589 -0.000573 0.000001 0.001494 -0.000283 0.002099 12 H -0.030589 0.002099 -0.000053 0.000001 0.000005 -0.000573 13 H -0.032216 -0.004101 0.000005 -0.000283 0.004025 -0.004101 7 8 9 10 11 12 1 S -0.030589 -0.030589 -0.032216 0.250602 -0.030589 -0.030589 2 C 0.002099 -0.000573 -0.004101 -0.030112 -0.000573 0.002099 3 H 0.000001 0.001494 -0.000283 0.002099 0.000001 -0.000053 4 H -0.000053 0.000001 0.000005 -0.000573 0.001494 0.000001 5 H 0.000005 -0.000283 0.004025 -0.004101 -0.000283 0.000005 6 C 0.381890 0.381890 0.376171 -0.030112 0.002099 -0.000573 7 H 0.462081 -0.014792 -0.018449 -0.000573 0.000001 0.001494 8 H -0.014792 0.462081 -0.018449 0.002099 -0.000053 0.000001 9 H -0.018449 -0.018449 0.492237 -0.004101 0.000005 -0.000283 10 C -0.000573 0.002099 -0.004101 5.162918 0.381890 0.381890 11 H 0.000001 -0.000053 0.000005 0.381890 0.462081 -0.014792 12 H 0.001494 0.000001 -0.000283 0.381890 -0.014792 0.462081 13 H -0.000283 0.000005 0.004025 0.376171 -0.018449 -0.018449 13 1 S -0.032216 2 C -0.004101 3 H 0.000005 4 H -0.000283 5 H 0.004025 6 C -0.004101 7 H -0.000283 8 H 0.000005 9 H 0.004025 10 C 0.376171 11 H -0.018449 12 H -0.018449 13 H 0.492237 Mulliken charges: 1 1 S 0.557038 2 C -0.488097 3 H 0.217168 4 H 0.217168 5 H 0.201414 6 C -0.488097 7 H 0.217168 8 H 0.217168 9 H 0.201414 10 C -0.488097 11 H 0.217168 12 H 0.217168 13 H 0.201414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557038 2 C 0.147654 6 C 0.147654 10 C 0.147654 APT charges: 1 1 S 0.387860 2 C -0.005636 3 H 0.082597 4 H 0.082597 5 H 0.044487 6 C -0.005638 7 H 0.082599 8 H 0.082598 9 H 0.044487 10 C -0.005638 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 0.387860 2 C 0.204044 6 C 0.204046 10 C 0.204046 Electronic spatial extent (au): = 413.9499 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= -22.8903 YY= -22.8903 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= -5.1644 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0071 ZZZ= -5.4631 XYY= 0.0000 XXY= -3.0071 XXZ= 0.7845 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7845 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2019 YYYY= -194.2019 ZZZZ= -76.3892 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7340 XXZZ= -50.5173 YYZZ= -50.5173 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859419361316D+02 E-N=-1.583507982259D+03 KE= 5.151295161597D+02 Symmetry A' KE= 4.360000731729D+02 Symmetry A" KE= 7.912944298681D+01 Exact polarizability: 52.240 0.000 52.240 0.000 0.000 39.244 Approx polarizability: 72.301 0.000 72.301 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 --- -7.9669 -7.8283 -7.8250 -0.0027 -0.0021 0.0085 Low frequencies --- 161.8613 199.5996 199.5996 Diagonal vibrational polarizability: 0.9117112 0.9117131 0.9923213 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 -- 161.8612 199.5996 199.5996 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 -- 255.4243 255.4244 284.7851 Red. masses -- 2.5382 2.5382 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 -- 623.8080 704.1398 704.1401 Red. masses -- 4.9190 6.1162 6.1162 Frc consts -- 1.1278 1.7867 1.7867 IR Inten -- 2.3469 1.1434 1.1434 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 -- 917.8750 958.1725 958.1725 Red. masses -- 1.1572 1.1709 1.1709 Frc consts -- 0.5744 0.6334 0.6334 IR Inten -- 0.0000 1.1029 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 -0.21 -0.07 0.45 -0.21 -0.12 13 14 15 E E A1 Frequencies -- 1071.3019 1071.3020 1076.3127 Red. masses -- 1.3301 1.3301 1.3696 Frc consts -- 0.8994 0.8994 0.9348 IR Inten -- 11.2775 11.2776 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 -- 1371.0557 1371.0557 1407.9874 Red. masses -- 1.1458 1.1458 1.1500 Frc consts -- 1.2691 1.2691 1.3433 IR Inten -- 0.4993 0.4992 1.7741 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 -- 1451.6466 1464.3707 1464.3707 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3055 1.3240 1.3240 IR Inten -- 0.0000 10.0816 10.0814 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 -- 1472.6339 1472.6339 1484.8322 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3351 1.3550 IR Inten -- 24.9254 24.9255 42.0891 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 -- 3073.5857 3074.6955 3074.6955 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7253 5.7289 5.7289 IR Inten -- 0.4009 3.0852 3.0856 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 -0.20 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 -- 3183.4609 3184.5464 3184.5464 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6049 6.6223 6.6223 IR Inten -- 0.0000 8.3398 8.3392 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 -0.04 0.00 11 1 -0.33 -0.19 -0.13 -0.40 -0.23 -0.16 0.25 0.14 0.10 12 1 0.01 -0.38 0.13 0.01 -0.46 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 -- 3186.5521 3187.4402 3187.4402 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6439 6.6467 6.6467 IR Inten -- 3.0691 1.9442 1.9445 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 -- 305.51362 305.51362 492.21407 X -0.64018 0.76822 0.00000 Y 0.76822 0.64018 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): 5.90724 5.90724 3.66658 Zero-point vibrational energy 303489.4 (Joules/Mol) 72.53571 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.88 287.18 287.18 367.50 367.50 (Kelvin) 409.74 897.52 1013.10 1013.10 1320.62 1378.59 1378.59 1541.36 1541.36 1548.57 1972.64 1972.64 2025.78 2088.59 2106.90 2106.90 2118.79 2118.79 2136.34 4422.20 4423.80 4423.80 4580.28 4581.85 4581.85 4584.73 4586.01 4586.01 Zero-point correction= 0.115593 (Hartree/Particle) Thermal correction to Energy= 0.122216 Thermal correction to Enthalpy= 0.123160 Thermal correction to Gibbs Free Energy= 0.087290 Sum of electronic and zero-point Energies= -517.567680 Sum of electronic and thermal Energies= -517.561057 Sum of electronic and thermal Enthalpies= -517.560113 Sum of electronic and thermal Free Energies= -517.595983 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.692 22.443 75.494 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 23.150 Vibrational 74.914 16.482 13.404 Vibration 1 0.622 1.889 2.528 Vibration 2 0.638 1.840 2.137 Vibration 3 0.638 1.840 2.137 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 0.706986D-40 -40.150589 -92.450148 Total V=0 0.104326D+14 13.018393 29.975957 Vib (Bot) 0.103999D-51 -51.982973 -119.695218 Vib (Bot) 1 0.124829D+01 0.096315 0.221773 Vib (Bot) 2 0.999130D+00 -0.000378 -0.000871 Vib (Bot) 3 0.999130D+00 -0.000378 -0.000871 Vib (Bot) 4 0.762127D+00 -0.117973 -0.271643 Vib (Bot) 5 0.762126D+00 -0.117973 -0.271643 Vib (Bot) 6 0.673396D+00 -0.171729 -0.395421 Vib (V=0) 0.153465D+02 1.186009 2.730887 Vib (V=0) 1 0.184470D+01 0.265926 0.612317 Vib (V=0) 2 0.161726D+01 0.208779 0.480731 Vib (V=0) 3 0.161726D+01 0.208779 0.480731 Vib (V=0) 4 0.141150D+01 0.149682 0.344655 Vib (V=0) 5 0.141150D+01 0.149682 0.344655 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 0.255760D+05 4.407833 10.149410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000001382 2 6 0.000000000 -0.000000597 -0.000001061 3 1 -0.000000225 0.000001150 0.000000781 4 1 0.000000225 0.000001150 0.000000781 5 1 0.000000000 0.000000009 -0.000000041 6 6 0.000000517 0.000000299 -0.000001061 7 1 -0.000000883 -0.000000769 0.000000781 8 1 -0.000001108 -0.000000380 0.000000781 9 1 -0.000000008 -0.000000004 -0.000000041 10 6 -0.000000517 0.000000299 -0.000001061 11 1 0.000001108 -0.000000380 0.000000781 12 1 0.000000883 -0.000000769 0.000000781 13 1 0.000000008 -0.000000004 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000684 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 --- 0.55091 0.55091 0.74671 0.76430 0.76430 Eigenvalues --- 0.86377 0.88773 0.88773 Angle between quadratic step and forces= 63.50 degrees. ClnCor: largest displacement from symmetrization is 1.20D-10 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 12. TrRot= 0.000000 0.000000 -0.000008 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 0.98494 0.00000 0.00000 -0.00003 -0.00004 0.98490 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.10695 0.00000 0.00000 0.00002 0.00002 3.10697 Z2 -0.50166 0.00000 0.00000 0.00000 -0.00001 -0.50167 X3 -1.68388 0.00000 0.00000 0.00001 0.00001 -1.68387 Y3 4.10012 0.00000 0.00000 0.00002 0.00002 4.10014 Z3 0.15657 0.00000 0.00000 0.00002 0.00002 0.15659 X4 1.68388 0.00000 0.00000 -0.00001 -0.00001 1.68387 Y4 4.10012 0.00000 0.00000 0.00002 0.00002 4.10014 Z4 0.15657 0.00000 0.00000 0.00002 0.00002 0.15659 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.92682 0.00000 0.00000 0.00005 0.00005 2.92687 Z5 -2.55621 0.00000 0.00000 0.00000 -0.00001 -2.55622 X6 -2.69070 0.00000 0.00000 -0.00002 -0.00002 -2.69071 Y6 -1.55347 0.00000 0.00000 -0.00001 -0.00001 -1.55348 Z6 -0.50166 0.00000 0.00000 0.00000 -0.00001 -0.50167 X7 -2.70887 0.00000 0.00000 -0.00002 -0.00002 -2.70889 Y7 -3.50834 0.00000 0.00000 0.00000 0.00000 -3.50835 Z7 0.15657 0.00000 0.00000 0.00002 0.00002 0.15659 X8 -4.39275 0.00000 0.00000 -0.00001 -0.00001 -4.39276 Y8 -0.59178 0.00000 0.00000 -0.00001 -0.00001 -0.59179 Z8 0.15657 0.00000 0.00000 0.00002 0.00002 0.15659 X9 -2.53470 0.00000 0.00000 -0.00005 -0.00005 -2.53475 Y9 -1.46341 0.00000 0.00000 -0.00003 -0.00003 -1.46344 Z9 -2.55621 0.00000 0.00000 0.00000 -0.00001 -2.55622 X10 2.69070 0.00000 0.00000 0.00002 0.00002 2.69071 Y10 -1.55347 0.00000 0.00000 -0.00001 -0.00001 -1.55348 Z10 -0.50166 0.00000 0.00000 0.00000 -0.00001 -0.50167 X11 4.39275 0.00000 0.00000 0.00001 0.00001 4.39276 Y11 -0.59178 0.00000 0.00000 -0.00001 -0.00001 -0.59179 Z11 0.15657 0.00000 0.00000 0.00002 0.00002 0.15659 X12 2.70887 0.00000 0.00000 0.00002 0.00002 2.70889 Y12 -3.50834 0.00000 0.00000 0.00000 0.00000 -3.50835 Z12 0.15657 0.00000 0.00000 0.00002 0.00002 0.15659 X13 2.53470 0.00000 0.00000 0.00005 0.00005 2.53475 Y13 -1.46341 0.00000 0.00000 -0.00003 -0.00003 -1.46344 Z13 -2.55621 0.00000 0.00000 0.00000 -0.00001 -2.55622 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.207919D-10 Optimization completed. -- Stationary point found. 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0,-0.32909398,0.00032322,0.00159256,-0.00576711,-0.00121759,-0.0010762 0,-0.00576711,0.02618774,-0.01511950,0.34653254\\0.,0.,0.00000138,0.,0 .00000060,0.00000106,0.00000022,-0.00000115,-0.00000078,-0.00000022,-0 .00000115,-0.00000078,0.,0.,0.00000004,-0.00000052,-0.00000030,0.00000 106,0.00000088,0.00000077,-0.00000078,0.00000111,0.00000038,-0.0000007 8,0.,0.,0.00000004,0.00000052,-0.00000030,0.00000106,-0.00000111,0.000 00038,-0.00000078,-0.00000088,0.00000077,-0.00000078,0.,0.,0.00000004\ \\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 3 minutes 0.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Dec 16 16:12:59 2014.