Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102662/Gau-14631.inp" -scrdir="/home/scan-user-1/run/102662/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14632. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311134.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; --------------------- SCH34 6-31G Frequency --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.00007 -0.00006 -0.52122 C 1.11431 -1.20886 0.26546 H 0.81522 -2.19931 -0.08249 H 2.12566 -0.9916 -0.08311 H 1.04997 -1.1384 1.35265 C 0.4899 1.5694 0.26542 H 1.49709 1.8056 -0.08286 H -0.20403 2.33666 -0.08286 H 0.4615 1.47839 1.35263 C -1.60412 -0.36045 0.26551 H -2.31223 0.39384 -0.08255 H -1.92175 -1.34494 -0.08294 H -1.51091 -0.33977 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 -0.000068 -0.000059 -0.521219 2 6 0 1.114315 -1.208859 0.265462 3 1 0 0.815220 -2.199312 -0.082494 4 1 0 2.125661 -0.991597 -0.083108 5 1 0 1.049974 -1.138402 1.352654 6 6 0 0.489897 1.569396 0.265417 7 1 0 1.497087 1.805595 -0.082860 8 1 0 -0.204033 2.336658 -0.082855 9 1 0 0.461495 1.478389 1.352625 10 6 0 -1.604116 -0.360454 0.265512 11 1 0 -2.312230 0.393835 -0.082546 12 1 0 -1.921747 -1.344944 -0.082936 13 1 0 -1.510910 -0.339765 1.352682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822612 0.000000 3 H 2.386187 1.091572 0.000000 4 H 2.386171 1.091570 1.782086 0.000000 5 H 2.431011 1.091371 1.800080 1.800019 0.000000 6 C 1.822649 2.847560 3.798689 3.058738 2.971185 7 H 2.386214 3.058558 4.062539 2.866948 3.305712 8 H 2.386213 3.798691 4.649075 4.062605 3.963491 9 H 2.431078 2.971430 3.963606 3.306298 2.682145 10 C 1.822581 2.847746 3.058708 3.798831 2.971746 11 H 2.386143 3.798809 4.062678 4.649118 3.963832 12 H 2.386139 3.059015 2.867217 4.062803 3.306766 13 H 2.430956 2.971393 3.305832 3.963714 2.682526 6 7 8 9 10 6 C 0.000000 7 H 1.091567 0.000000 8 H 1.091569 1.782088 0.000000 9 H 1.091380 1.800037 1.800043 0.000000 10 C 2.847668 3.798762 3.058759 2.971516 0.000000 11 H 3.058584 4.062507 2.866890 3.305983 1.091568 12 H 3.798783 4.649121 4.062602 3.963822 1.091570 13 H 2.971577 3.963760 3.306348 2.682548 1.091354 11 12 13 11 H 0.000000 12 H 1.782086 0.000000 13 H 1.800045 1.800047 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000068 -0.000059 -0.521219 2 6 0 1.112800 -1.210254 0.265462 3 1 0 0.812465 -2.200332 -0.082494 4 1 0 2.124417 -0.994259 -0.083108 5 1 0 1.048547 -1.139716 1.352654 6 6 0 0.491862 1.568781 0.265417 7 1 0 1.499347 1.803718 -0.082860 8 1 0 -0.201106 2.336911 -0.082855 9 1 0 0.463346 1.477810 1.352625 10 6 0 -1.604566 -0.358445 0.265512 11 1 0 -2.311735 0.396730 -0.082546 12 1 0 -1.923430 -1.342536 -0.082936 13 1 0 -1.511334 -0.337873 1.352682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077258 5.9070560 3.6666947 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 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 185.9444426153 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683274563 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.76D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.45D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.02D-07 6.92D-05. 9 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.33D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.66D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 207 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41826 -10.41826 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18210 -1.06909 -0.92094 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66855 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60268 -0.58063 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17624 -0.13427 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02775 -0.00493 Alpha virt. eigenvalues -- -0.00490 0.01358 0.16085 0.17614 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25274 0.37268 0.39643 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48796 0.48797 0.56394 Alpha virt. eigenvalues -- 0.58602 0.59305 0.59307 0.65039 0.65039 Alpha virt. eigenvalues -- 0.65523 0.66935 0.71072 0.71074 0.71733 Alpha virt. eigenvalues -- 0.71734 0.71841 0.80390 0.80391 1.09269 Alpha virt. eigenvalues -- 1.10799 1.10805 1.21619 1.24093 1.24094 Alpha virt. eigenvalues -- 1.31729 1.31730 1.39904 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82565 1.82575 1.84398 1.84400 Alpha virt. eigenvalues -- 1.87313 1.87313 1.89734 1.91315 1.91318 Alpha virt. eigenvalues -- 2.15000 2.15001 2.15224 2.15337 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38469 2.42229 2.42231 2.59528 Alpha virt. eigenvalues -- 2.59529 2.62136 2.63303 2.63888 2.63889 Alpha virt. eigenvalues -- 2.93734 2.99015 2.99017 3.18699 3.20246 Alpha virt. eigenvalues -- 3.20247 3.21845 3.22619 3.22620 3.70238 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971296 0.250613 -0.030585 -0.030585 -0.032222 0.250618 2 C 0.250613 5.162916 0.381890 0.381893 0.376172 -0.030120 3 H -0.030585 0.381890 0.462075 -0.014794 -0.018445 0.002100 4 H -0.030585 0.381893 -0.014794 0.462068 -0.018453 -0.000572 5 H -0.032222 0.376172 -0.018445 -0.018453 0.492247 -0.004104 6 C 0.250618 -0.030120 0.002100 -0.000572 -0.004104 5.162911 7 H -0.030584 -0.000572 0.000001 0.001494 -0.000283 0.381891 8 H -0.030584 0.002100 -0.000053 0.000001 0.000005 0.381891 9 H -0.032219 -0.004103 0.000005 -0.000283 0.004028 0.376172 10 C 0.250612 -0.030112 -0.000573 0.002099 -0.004101 -0.030115 11 H -0.030585 0.002099 0.000001 -0.000052 0.000005 -0.000574 12 H -0.030587 -0.000572 0.001493 0.000001 -0.000282 0.002099 13 H -0.032224 -0.004103 -0.000283 0.000005 0.004026 -0.004101 7 8 9 10 11 12 1 S -0.030584 -0.030584 -0.032219 0.250612 -0.030585 -0.030587 2 C -0.000572 0.002100 -0.004103 -0.030112 0.002099 -0.000572 3 H 0.000001 -0.000053 0.000005 -0.000573 0.000001 0.001493 4 H 0.001494 0.000001 -0.000283 0.002099 -0.000052 0.000001 5 H -0.000283 0.000005 0.004028 -0.004101 0.000005 -0.000282 6 C 0.381891 0.381891 0.376172 -0.030115 -0.000574 0.002099 7 H 0.462077 -0.014794 -0.018452 0.002099 0.000001 -0.000052 8 H -0.014794 0.462078 -0.018450 -0.000573 0.001494 0.000001 9 H -0.018452 -0.018450 0.492250 -0.004102 -0.000283 0.000005 10 C 0.002099 -0.000573 -0.004102 5.162912 0.381892 0.381894 11 H 0.000001 0.001494 -0.000283 0.381892 0.462068 -0.014794 12 H -0.000052 0.000001 0.000005 0.381894 -0.014794 0.462062 13 H 0.000005 -0.000283 0.004025 0.376173 -0.018448 -0.018448 13 1 S -0.032224 2 C -0.004103 3 H -0.000283 4 H 0.000005 5 H 0.004026 6 C -0.004101 7 H 0.000005 8 H -0.000283 9 H 0.004025 10 C 0.376173 11 H -0.018448 12 H -0.018448 13 H 0.492244 Mulliken charges: 1 1 S 0.557038 2 C -0.488102 3 H 0.217168 4 H 0.217179 5 H 0.201407 6 C -0.488095 7 H 0.217170 8 H 0.217167 9 H 0.201406 10 C -0.488106 11 H 0.217175 12 H 0.217181 13 H 0.201412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557038 2 C 0.147653 6 C 0.147647 10 C 0.147662 APT charges: 1 1 S 0.387928 2 C -0.005669 3 H 0.082610 4 H 0.082610 5 H 0.044481 6 C -0.005641 7 H 0.082602 8 H 0.082598 9 H 0.044475 10 C -0.005720 11 H 0.082620 12 H 0.082622 13 H 0.044486 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387928 2 C 0.204033 6 C 0.204033 10 C 0.204007 Electronic spatial extent (au): = 413.9400 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= -22.8893 YY= -22.8906 ZZ= -30.6372 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5831 YY= 2.5818 ZZ= -5.1648 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3780 YYY= 1.8431 ZZZ= 5.4624 XYY= 2.3767 XXY= -1.8436 XXZ= -0.7847 XZZ= 0.0011 YZZ= 0.0003 YYZ= -0.7845 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2020 YYYY= -194.1799 ZZZZ= -76.3904 XXXY= -0.0007 XXXZ= -2.0422 YYYX= 0.0000 YYYZ= 1.5806 ZZZX= 0.0013 ZZZY= 0.0004 XXYY= -64.7290 XXZZ= -50.5184 YYZZ= -50.5165 XXYZ= -1.5800 YYXZ= 2.0407 ZZXY= 0.0008 N-N= 1.859444426153D+02 E-N=-1.583513036568D+03 KE= 5.151297566828D+02 Exact polarizability: 52.240 0.000 52.237 0.001 0.001 39.242 Approx polarizability: 72.300 0.000 72.297 0.002 0.001 57.979 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2505 -4.8914 0.0016 0.0022 0.0042 8.8812 Low frequencies --- 161.3614 198.8832 199.6934 Diagonal vibrational polarizability: 0.9117834 0.9122210 0.9926582 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 161.3605 198.8821 199.6924 Red. masses -- 1.0178 1.0382 1.0382 Frc consts -- 0.0156 0.0242 0.0244 IR Inten -- 0.0000 0.0592 0.0590 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.01 0.00 0.03 3 1 0.19 0.02 -0.27 0.27 0.03 -0.28 -0.16 -0.02 0.23 4 1 0.04 0.19 0.26 0.06 0.26 0.34 -0.03 -0.16 -0.13 5 1 -0.26 -0.24 0.00 -0.30 -0.24 0.02 0.14 0.18 0.03 6 6 0.02 -0.01 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 7 1 -0.11 0.15 -0.26 -0.01 0.00 -0.06 -0.19 0.25 -0.36 8 1 -0.18 -0.06 0.26 -0.01 -0.01 -0.05 -0.30 -0.10 0.36 9 1 0.32 -0.10 0.00 0.02 0.04 -0.04 0.43 -0.14 0.00 10 6 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 0.00 -0.03 11 1 -0.08 -0.18 -0.26 0.11 0.25 0.34 0.06 0.14 0.12 12 1 0.15 -0.13 0.27 -0.21 0.18 -0.29 -0.11 0.10 -0.22 13 1 -0.07 0.34 0.00 0.10 -0.38 0.02 0.01 -0.21 -0.03 4 5 6 A A A Frequencies -- 255.4313 255.7140 285.2291 Red. masses -- 2.5380 2.5385 2.8081 Frc consts -- 0.0976 0.0978 0.1346 IR Inten -- 0.0817 0.0829 0.0190 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.08 0.00 -0.08 0.04 0.00 0.00 0.00 0.17 2 6 0.20 0.11 -0.02 -0.01 0.15 0.06 0.09 -0.09 -0.10 3 1 0.40 0.02 0.06 0.09 0.09 0.14 0.03 -0.03 -0.25 4 1 0.11 0.34 -0.14 -0.03 0.22 0.06 0.03 -0.03 -0.25 5 1 0.30 0.17 -0.02 -0.03 0.24 0.05 0.28 -0.30 -0.08 6 6 -0.01 -0.13 0.06 0.23 -0.05 -0.01 0.04 0.12 -0.10 7 1 0.00 -0.14 0.09 0.25 -0.31 -0.13 0.01 0.04 -0.25 8 1 0.02 -0.08 0.12 0.39 0.13 0.10 0.01 0.04 -0.25 9 1 -0.02 -0.22 0.05 0.36 -0.08 -0.01 0.12 0.39 -0.08 10 6 -0.12 0.17 -0.04 -0.07 -0.16 -0.05 -0.13 -0.03 -0.10 11 1 0.06 0.29 -0.15 -0.17 -0.25 -0.02 -0.04 -0.01 -0.25 12 1 -0.30 0.21 0.02 0.11 -0.19 -0.15 -0.04 -0.01 -0.25 13 1 -0.19 0.25 -0.03 -0.12 -0.25 -0.04 -0.40 -0.09 -0.08 7 8 9 A A A Frequencies -- 623.8478 704.1782 704.3552 Red. masses -- 4.9186 6.1146 6.1161 Frc consts -- 1.1278 1.7864 1.7878 IR Inten -- 2.3472 1.1442 1.1438 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 -0.14 0.21 0.00 0.21 0.14 0.00 2 6 -0.20 0.21 -0.11 0.27 -0.29 0.18 -0.01 0.07 -0.03 3 1 -0.17 0.22 -0.16 0.15 -0.23 0.14 -0.19 0.15 -0.10 4 1 -0.21 0.19 -0.16 0.25 -0.22 0.17 0.06 -0.15 0.06 5 1 -0.06 0.07 -0.09 0.16 -0.19 0.17 -0.07 -0.01 -0.02 6 6 -0.09 -0.28 -0.11 -0.10 -0.23 -0.11 -0.07 -0.30 -0.14 7 1 -0.11 -0.26 -0.16 -0.09 -0.33 -0.16 -0.09 -0.10 -0.07 8 1 -0.06 -0.28 -0.16 0.05 -0.05 -0.03 -0.11 -0.35 -0.17 9 1 -0.03 -0.09 -0.09 0.00 -0.16 -0.10 -0.09 -0.18 -0.13 10 6 0.28 0.06 -0.11 0.14 0.07 -0.07 -0.36 -0.07 0.17 11 1 0.28 0.04 -0.16 -0.06 -0.07 0.02 -0.36 -0.06 0.18 12 1 0.27 0.09 -0.16 0.30 0.04 -0.13 -0.20 -0.10 0.12 13 1 0.09 0.02 -0.09 0.10 -0.03 -0.06 -0.22 -0.07 0.16 10 11 12 A A A Frequencies -- 917.7358 958.1916 958.4087 Red. masses -- 1.1572 1.1710 1.1710 Frc consts -- 0.5742 0.6334 0.6337 IR Inten -- 0.0000 1.1085 1.1082 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 2 6 0.05 0.05 0.00 -0.02 0.02 0.08 -0.02 -0.02 0.00 3 1 -0.31 0.19 -0.12 -0.08 0.17 -0.28 0.15 -0.10 0.07 4 1 0.17 -0.33 0.12 -0.16 0.09 -0.28 -0.08 0.16 -0.07 5 1 -0.13 -0.12 0.00 0.39 -0.42 0.14 0.07 0.07 0.00 6 6 -0.06 0.02 0.00 -0.02 0.02 -0.04 -0.02 -0.02 0.07 7 1 -0.01 -0.37 -0.12 0.04 -0.08 0.08 -0.10 -0.22 -0.28 8 1 0.20 0.31 0.12 0.08 0.22 0.20 0.05 -0.08 -0.21 9 1 0.17 -0.05 0.00 0.00 -0.29 -0.07 0.19 0.46 0.12 10 6 0.01 -0.07 0.00 -0.02 0.02 -0.04 -0.02 -0.02 -0.07 11 1 0.32 0.17 -0.12 -0.23 -0.06 0.20 -0.08 0.06 0.21 12 1 -0.37 0.02 0.12 0.07 -0.05 0.09 -0.23 -0.08 0.28 13 1 -0.04 0.17 0.00 0.30 -0.02 -0.07 0.47 0.15 -0.12 13 14 15 A A A Frequencies -- 1071.2465 1071.3112 1076.2402 Red. masses -- 1.3305 1.3301 1.3696 Frc consts -- 0.8996 0.8994 0.9347 IR Inten -- 11.2789 11.2707 11.9125 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.04 0.00 -0.04 0.02 0.00 0.00 0.00 0.06 2 6 -0.08 -0.07 0.01 0.02 0.03 0.04 0.02 -0.02 -0.08 3 1 0.36 -0.24 0.10 -0.15 0.15 -0.14 0.04 -0.13 0.22 4 1 -0.25 0.40 -0.16 0.02 -0.10 -0.05 0.13 -0.06 0.22 5 1 0.22 0.10 0.02 0.09 -0.21 0.07 -0.29 0.31 -0.12 6 6 -0.02 0.02 -0.05 0.11 -0.03 -0.01 0.01 0.03 -0.08 7 1 0.04 -0.03 0.07 0.05 0.48 0.16 0.09 0.10 0.22 8 1 0.04 0.15 0.13 -0.24 -0.39 -0.12 -0.02 0.14 0.22 9 1 -0.02 -0.23 -0.07 -0.24 0.03 -0.01 -0.12 -0.40 -0.12 10 6 0.02 -0.08 0.03 0.01 -0.08 -0.04 -0.03 -0.01 -0.08 11 1 0.37 0.15 -0.17 0.23 0.14 -0.01 -0.14 0.03 0.22 12 1 -0.32 0.03 0.04 -0.36 -0.03 0.17 -0.11 -0.08 0.22 13 1 -0.19 0.15 0.05 0.14 0.20 -0.05 0.41 0.09 -0.12 16 17 18 A A A Frequencies -- 1371.0431 1371.1154 1407.9766 Red. masses -- 1.1459 1.1458 1.1500 Frc consts -- 1.2691 1.2691 1.3432 IR Inten -- 0.5015 0.4976 1.7838 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 0.04 0.00 0.00 0.00 -0.04 0.04 -0.03 3 1 -0.37 0.18 -0.24 0.00 0.00 0.02 0.26 -0.13 0.17 4 1 -0.14 0.39 -0.24 0.00 -0.01 -0.01 0.10 -0.27 0.17 5 1 -0.30 0.33 -0.02 -0.01 -0.02 0.00 0.21 -0.23 0.01 6 6 -0.01 -0.04 -0.02 0.02 0.07 0.03 -0.02 -0.06 -0.03 7 1 -0.02 0.20 0.11 0.03 -0.36 -0.22 -0.02 0.29 0.17 8 1 0.13 0.15 0.13 -0.23 -0.28 -0.20 0.19 0.23 0.17 9 1 0.05 0.21 0.01 -0.13 -0.37 -0.02 0.09 0.30 0.01 10 6 0.04 0.01 -0.02 0.07 0.02 -0.03 0.06 0.01 -0.03 11 1 -0.17 -0.12 0.13 -0.29 -0.20 0.20 -0.24 -0.17 0.17 12 1 -0.21 0.04 0.11 -0.35 0.06 0.21 -0.29 0.05 0.17 13 1 -0.23 -0.03 0.01 -0.37 -0.09 0.02 -0.31 -0.07 0.01 19 20 21 A A A Frequencies -- 1451.6434 1464.3720 1464.4011 Red. masses -- 1.0515 1.0479 1.0480 Frc consts -- 1.3055 1.3240 1.3241 IR Inten -- 0.0009 9.9830 10.1694 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 -0.03 -0.02 0.00 -0.01 0.01 0.05 0.00 0.00 -0.01 3 1 -0.01 0.07 -0.27 0.41 0.00 -0.32 -0.04 -0.01 0.08 4 1 0.07 -0.02 0.27 -0.04 -0.41 -0.33 -0.01 0.05 0.00 5 1 0.31 0.29 0.00 -0.22 0.22 0.00 -0.02 -0.07 0.00 6 6 0.03 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 0.04 7 1 -0.06 -0.05 -0.27 0.08 -0.15 0.09 -0.20 0.32 -0.32 8 1 -0.02 0.07 0.27 -0.15 -0.05 0.17 0.34 0.16 -0.28 9 1 -0.40 0.13 0.00 -0.02 0.14 0.00 -0.11 -0.27 0.00 10 6 -0.01 0.04 0.00 -0.01 -0.01 -0.03 -0.01 0.00 -0.04 11 1 0.07 -0.02 -0.27 0.11 0.22 0.23 0.17 0.29 0.24 12 1 -0.05 -0.05 0.27 0.21 -0.13 0.16 0.26 -0.20 0.29 13 1 0.09 -0.41 0.00 -0.19 0.02 0.00 -0.24 -0.10 0.00 22 23 24 A A A Frequencies -- 1472.5312 1472.7175 1484.8419 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3349 1.3352 1.3551 IR Inten -- 24.8694 25.0007 42.0945 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 0.03 0.03 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.03 3 1 0.04 -0.11 0.36 0.03 0.04 -0.14 -0.30 0.00 0.23 4 1 -0.11 0.03 -0.38 0.01 -0.04 0.04 0.03 0.29 0.23 5 1 -0.42 -0.37 0.00 0.07 0.12 0.01 0.16 -0.17 0.00 6 6 0.01 0.00 -0.01 -0.04 0.01 0.00 0.00 0.01 -0.03 7 1 0.00 -0.05 -0.06 0.09 0.07 0.38 0.15 -0.26 0.23 8 1 -0.04 0.03 0.15 0.01 -0.12 -0.35 -0.27 -0.13 0.23 9 1 -0.14 0.09 -0.01 0.54 -0.15 0.00 0.07 0.22 0.00 10 6 -0.01 0.03 0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.03 11 1 0.07 -0.04 -0.30 0.09 0.00 -0.24 0.15 0.25 0.23 12 1 -0.08 -0.03 0.23 -0.05 -0.07 0.31 0.24 -0.17 0.23 13 1 0.12 -0.39 0.00 0.06 -0.41 0.00 -0.23 -0.05 0.00 25 26 27 A A A Frequencies -- 3073.7519 3074.8319 3074.9248 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7259 5.7295 5.7298 IR Inten -- 0.4100 3.0786 3.0931 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 3 1 0.10 0.31 0.11 0.13 0.39 0.14 -0.01 -0.04 -0.01 4 1 -0.32 -0.07 0.11 -0.40 -0.09 0.14 0.03 0.01 -0.01 5 1 0.03 -0.03 -0.38 0.04 -0.04 -0.47 0.00 0.00 0.04 6 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 7 1 -0.29 -0.06 0.10 0.26 0.06 -0.09 0.34 0.07 -0.12 8 1 0.20 -0.22 0.10 -0.18 0.19 -0.09 -0.24 0.26 -0.12 9 1 0.01 0.03 -0.34 -0.01 -0.03 0.30 -0.01 -0.04 0.40 10 6 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 11 1 0.19 -0.21 0.10 -0.13 0.14 -0.07 0.27 -0.29 0.14 12 1 0.09 0.28 0.10 -0.06 -0.20 -0.07 0.12 0.38 0.14 13 1 -0.03 -0.01 -0.34 0.03 0.01 0.23 -0.05 -0.01 -0.45 28 29 30 A A A Frequencies -- 3183.5790 3184.6404 3184.6618 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6054 6.6227 6.6228 IR Inten -- 0.0034 8.3720 8.3429 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 -0.04 0.00 0.04 0.04 0.00 -0.04 -0.03 0.00 3 1 0.11 0.37 0.13 -0.12 -0.40 -0.15 0.10 0.33 0.12 4 1 0.38 0.08 -0.13 -0.41 -0.09 0.15 0.34 0.07 -0.12 5 1 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 6 6 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.02 0.00 7 1 -0.36 -0.09 0.13 0.10 0.02 -0.04 0.53 0.12 -0.19 8 1 -0.25 0.28 -0.13 0.07 -0.08 0.04 0.36 -0.40 0.19 9 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 10 6 -0.01 0.05 0.00 -0.02 0.07 0.00 -0.01 0.02 0.00 11 1 0.27 -0.29 0.14 0.34 -0.37 0.18 0.12 -0.13 0.06 12 1 -0.12 -0.37 -0.14 -0.16 -0.48 -0.18 -0.05 -0.17 -0.06 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 3186.7391 3187.5845 3187.7420 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6446 6.6474 6.6480 IR Inten -- 3.0549 1.9327 1.9277 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.06 -0.02 0.02 0.06 0.01 -0.01 -0.02 3 1 -0.08 -0.26 -0.08 -0.09 -0.29 -0.09 0.02 0.07 0.02 4 1 0.27 0.06 -0.09 0.29 0.07 -0.09 -0.08 -0.02 0.02 5 1 0.03 -0.04 -0.51 0.04 -0.04 -0.58 -0.01 0.01 0.15 6 6 -0.01 -0.02 0.05 0.01 0.02 -0.06 0.01 0.02 -0.05 7 1 0.23 0.05 -0.07 -0.25 -0.05 0.08 -0.22 -0.05 0.07 8 1 -0.16 0.17 -0.07 0.18 -0.19 0.08 0.15 -0.16 0.07 9 1 0.01 0.04 -0.43 -0.01 -0.05 0.49 -0.01 -0.04 0.42 10 6 0.02 0.00 0.04 -0.01 0.00 -0.02 0.03 0.01 0.07 11 1 -0.14 0.16 -0.07 0.07 -0.08 0.03 -0.22 0.25 -0.10 12 1 -0.06 -0.20 -0.07 0.03 0.09 0.03 -0.10 -0.32 -0.10 13 1 -0.04 -0.01 -0.40 0.02 0.00 0.19 -0.06 -0.01 -0.64 ------------------- - 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 -- 305.48831 305.52296 492.19838 X 1.00000 -0.00119 0.00000 Y 0.00119 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28353 0.28349 0.17597 Rotational constants (GHZ): 5.90773 5.90706 3.66669 Zero-point vibrational energy 303498.1 (Joules/Mol) 72.53779 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.16 286.15 287.31 367.51 367.91 (Kelvin) 410.38 897.58 1013.15 1013.41 1320.42 1378.62 1378.93 1541.28 1541.38 1548.47 1972.62 1972.73 2025.76 2088.59 2106.90 2106.94 2118.64 2118.91 2136.35 4422.44 4423.99 4424.13 4580.45 4581.98 4582.01 4585.00 4586.22 4586.44 Zero-point correction= 0.115596 (Hartree/Particle) Thermal correction to Energy= 0.122220 Thermal correction to Enthalpy= 0.123164 Thermal correction to Gibbs Free Energy= 0.086254 Sum of electronic and zero-point Energies= -517.567678 Sum of electronic and thermal Energies= -517.561055 Sum of electronic and thermal Enthalpies= -517.560111 Sum of electronic and thermal Free Energies= -517.597021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.694 22.443 77.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.917 16.481 13.410 Vibration 1 0.622 1.890 2.534 Vibration 2 0.637 1.841 2.143 Vibration 3 0.638 1.840 2.136 Vibration 4 0.666 1.754 1.693 Vibration 5 0.666 1.753 1.691 Vibration 6 0.683 1.701 1.502 Q Log10(Q) Ln(Q) Total Bot 0.211883D-39 -39.673904 -91.352540 Total V=0 0.313763D+14 13.496601 31.077073 Vib (Bot) 0.103899D-51 -51.983391 -119.696180 Vib (Bot) 1 0.125236D+01 0.097728 0.225026 Vib (Bot) 2 0.100301D+01 0.001304 0.003003 Vib (Bot) 3 0.998630D+00 -0.000596 -0.001371 Vib (Bot) 4 0.762103D+00 -0.117986 -0.271674 Vib (Bot) 5 0.761156D+00 -0.118526 -0.272916 Vib (Bot) 6 0.672188D+00 -0.172509 -0.397217 Vib (V=0) 0.153856D+02 1.187115 2.733433 Vib (V=0) 1 0.184848D+01 0.266814 0.614363 Vib (V=0) 2 0.162073D+01 0.209709 0.482874 Vib (V=0) 3 0.161681D+01 0.208659 0.480454 Vib (V=0) 4 0.141148D+01 0.149676 0.344641 Vib (V=0) 5 0.141069D+01 0.149432 0.344080 Vib (V=0) 6 0.133776D+01 0.126377 0.290994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767248D+05 4.884936 11.247980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000051054 0.000051738 -0.000025301 2 6 -0.000002778 -0.000007363 0.000004621 3 1 -0.000007664 -0.000006926 -0.000001123 4 1 0.000005994 0.000010550 -0.000007932 5 1 -0.000005267 -0.000011278 0.000016323 6 6 -0.000017685 -0.000007791 0.000005579 7 1 0.000010853 -0.000005040 -0.000008053 8 1 -0.000011666 -0.000000865 -0.000005509 9 1 0.000000280 -0.000001718 0.000000193 10 6 -0.000011856 -0.000017542 0.000001858 11 1 -0.000003339 0.000011554 -0.000005276 12 1 0.000003708 -0.000011141 -0.000003020 13 1 -0.000011635 -0.000004179 0.000027639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051738 RMS 0.000015373 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 --- 0.00102 0.00164 0.00165 0.00642 0.00644 Eigenvalues --- 0.00996 0.04579 0.04909 0.04969 0.04971 Eigenvalues --- 0.06155 0.06155 0.10054 0.10104 0.10194 Eigenvalues --- 0.10195 0.10485 0.10486 0.14576 0.14577 Eigenvalues --- 0.17286 0.26022 0.29073 0.29086 0.53303 Eigenvalues --- 0.55099 0.55103 0.74677 0.76436 0.76440 Eigenvalues --- 0.86384 0.88778 0.88782 Angle between quadratic step and forces= 80.47 degrees. Linear search not attempted -- first point. TrRot= 0.000055 0.000048 0.000033 -0.000005 -0.000007 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00013 0.00005 0.00000 0.00025 0.00031 0.00019 Y1 -0.00011 0.00005 0.00000 0.00024 0.00029 0.00018 Z1 -0.98496 -0.00003 0.00000 0.00011 0.00015 -0.98481 X2 2.10575 0.00000 0.00000 -0.00024 -0.00021 2.10554 Y2 -2.28441 -0.00001 0.00000 -0.00031 -0.00028 -2.28469 Z2 0.50165 0.00000 0.00000 0.00010 0.00015 0.50180 X3 1.54054 -0.00001 0.00000 0.00011 0.00013 1.54067 Y3 -4.15610 -0.00001 0.00000 0.00005 0.00008 -4.15602 Z3 -0.15589 0.00000 0.00000 -0.00130 -0.00126 -0.15715 X4 4.01692 0.00001 0.00000 0.00006 0.00010 4.01702 Y4 -1.87385 0.00001 0.00000 0.00026 0.00027 -1.87357 Z4 -0.15705 -0.00001 0.00000 0.00126 0.00132 -0.15573 X5 1.98416 -0.00001 0.00000 -0.00141 -0.00139 1.98277 Y5 -2.15127 -0.00001 0.00000 -0.00164 -0.00161 -2.15288 Z5 2.55615 0.00002 0.00000 0.00016 0.00021 2.55636 X6 0.92577 -0.00002 0.00000 0.00010 0.00018 0.92595 Y6 2.96573 -0.00001 0.00000 0.00027 0.00031 2.96604 Z6 0.50157 0.00001 0.00000 -0.00016 -0.00012 0.50144 X7 2.82908 0.00001 0.00000 -0.00040 -0.00031 2.82877 Y7 3.41208 -0.00001 0.00000 0.00084 0.00086 3.41294 Z7 -0.15658 -0.00001 0.00000 -0.00135 -0.00130 -0.15788 X8 -0.38557 -0.00001 0.00000 -0.00082 -0.00072 -0.38629 Y8 4.41564 0.00000 0.00000 -0.00021 -0.00016 4.41548 Z8 -0.15657 -0.00001 0.00000 0.00052 0.00055 -0.15602 X9 0.87210 0.00000 0.00000 0.00135 0.00142 0.87352 Y9 2.79375 0.00000 0.00000 0.00024 0.00028 2.79403 Z9 2.55609 0.00000 0.00000 -0.00014 -0.00010 2.55599 X10 -3.03134 -0.00001 0.00000 0.00007 0.00012 -3.03122 Y10 -0.68116 -0.00002 0.00000 -0.00003 0.00005 -0.68111 Z10 0.50174 0.00000 0.00000 0.00012 0.00013 0.50188 X11 -4.36948 0.00000 0.00000 -0.00012 -0.00005 -4.36953 Y11 0.74424 0.00001 0.00000 -0.00041 -0.00032 0.74392 Z11 -0.15599 -0.00001 0.00000 -0.00041 -0.00041 -0.15640 X12 -3.63158 0.00000 0.00000 0.00067 0.00070 -3.63087 Y12 -2.54158 -0.00001 0.00000 -0.00036 -0.00028 -2.54185 Z12 -0.15673 0.00000 0.00000 0.00044 0.00044 -0.15628 X13 -2.85521 -0.00001 0.00000 -0.00030 -0.00027 -2.85547 Y13 -0.64206 0.00000 0.00000 0.00044 0.00051 -0.64155 Z13 2.55620 0.00003 0.00000 0.00022 0.00023 2.55643 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001612 0.001800 YES RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-3.123253D-08 Optimization completed. -- Stationary point found. 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AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 8 minutes 19.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 16:54:52 2014.