Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4680. 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: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\JakeHooton_SMe3_f req_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------------ JakeHooton_SMe3_freq_631Gdp_ultrafine_scfconver9 ------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.42117 -0.82674 0.26545 H 2.3235 -0.32081 -0.08298 H 1.33896 -0.77881 1.35269 H 1.42735 -1.86125 -0.08286 C -1.42658 -0.81735 0.26547 H -2.32556 -0.30554 -0.08302 H -1.43953 -1.85181 -0.08278 H -1.34404 -0.76988 1.3527 C 0.00543 1.64412 0.26545 H -0.88391 2.17259 -0.08291 H 0.00514 1.54891 1.35268 H 0.89823 2.16671 -0.08294 S -0.00002 -0.00002 -0.52117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421173 -0.826740 0.265450 2 1 0 2.323498 -0.320810 -0.082984 3 1 0 1.338958 -0.778808 1.352685 4 1 0 1.427351 -1.861245 -0.082856 5 6 0 -1.426581 -0.817345 0.265471 6 1 0 -2.325563 -0.305539 -0.083016 7 1 0 -1.439529 -1.851810 -0.082776 8 1 0 -1.344041 -0.769883 1.352695 9 6 0 0.005434 1.644122 0.265445 10 1 0 -0.883911 2.172588 -0.082910 11 1 0 0.005141 1.548908 1.352676 12 1 0 0.898228 2.166712 -0.082942 13 16 0 -0.000018 -0.000021 -0.521173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 H 1.091392 1.800063 0.000000 4 H 1.091584 1.782139 1.800073 0.000000 5 C 2.847769 3.798824 2.971822 3.058756 0.000000 6 H 3.798830 4.649086 3.964081 4.062583 1.091585 7 H 3.058700 4.062553 3.306338 2.866896 1.091587 8 H 2.971825 3.964049 2.683014 3.306432 1.091385 9 C 2.847714 3.058722 2.971694 3.798784 2.847716 10 H 3.798781 4.062574 3.963940 4.649058 3.058686 11 H 2.971685 3.306319 2.682784 3.963909 2.971699 12 H 3.058693 2.866908 3.306260 4.062562 3.798779 13 S 1.822642 2.386135 2.431195 2.386139 1.822611 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800074 1.800072 0.000000 9 C 3.058782 3.798778 2.971635 0.000000 10 H 2.866962 4.062572 3.306179 1.091587 0.000000 11 H 3.306413 3.963897 2.682738 1.091392 1.800083 12 H 4.062617 4.649046 3.963889 1.091584 1.782149 13 S 2.386102 2.386107 2.431145 1.822636 2.386121 11 12 13 11 H 0.000000 12 H 1.800079 0.000000 13 S 2.431156 2.386132 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 6 0 1.420899 -0.827211 0.265450 2 1 0 2.323391 -0.321581 -0.082984 3 1 0 1.338700 -0.779252 1.352685 4 1 0 1.426734 -1.861718 -0.082856 5 6 0 -1.426852 -0.816872 0.265471 6 1 0 -2.325664 -0.304768 -0.083016 7 1 0 -1.440143 -1.851332 -0.082776 8 1 0 -1.344296 -0.769437 1.352695 9 6 0 0.005979 1.644120 0.265445 10 1 0 -0.883190 2.172881 -0.082910 11 1 0 0.005655 1.548906 1.352676 12 1 0 0.898947 2.166414 -0.082942 13 16 0 -0.000018 -0.000021 -0.521173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073647 5.9071246 3.6665147 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 185.9418036852 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-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) = -517.683273593 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 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 2.62D+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 6.93D-05. 8 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= 2.79D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 206 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 -10.41827 -10.41826 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58060 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13427 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16086 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48794 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58598 0.59307 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09279 Alpha virt. eigenvalues -- 1.10799 1.10801 1.21620 1.24092 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39898 1.74937 1.81889 Alpha virt. eigenvalues -- 1.81889 1.82559 1.82575 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89732 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14998 2.14999 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38464 2.42226 2.42228 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63301 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 -- 4.20641 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162920 0.381889 0.376171 0.381888 -0.030110 0.002099 2 H 0.381889 0.462087 -0.018451 -0.014792 0.002099 -0.000052 3 H 0.376171 -0.018451 0.492225 -0.018450 -0.004099 0.000005 4 H 0.381888 -0.014792 -0.018450 0.462088 -0.000573 0.000001 5 C -0.030110 0.002099 -0.004099 -0.000573 5.162919 0.381890 6 H 0.002099 -0.000052 0.000005 0.000001 0.381890 0.462084 7 H -0.000573 0.000001 -0.000283 0.001494 0.381888 -0.014792 8 H -0.004099 0.000005 0.004022 -0.000283 0.376173 -0.018450 9 C -0.030113 -0.000572 -0.004100 0.002099 -0.030113 -0.000572 10 H 0.002099 0.000001 0.000005 -0.000053 -0.000572 0.001494 11 H -0.004101 -0.000283 0.004023 0.000005 -0.004101 -0.000283 12 H -0.000573 0.001494 -0.000283 0.000001 0.002099 0.000001 13 S 0.250604 -0.030590 -0.032208 -0.030590 0.250600 -0.030592 7 8 9 10 11 12 1 C -0.000573 -0.004099 -0.030113 0.002099 -0.004101 -0.000573 2 H 0.000001 0.000005 -0.000572 0.000001 -0.000283 0.001494 3 H -0.000283 0.004022 -0.004100 0.000005 0.004023 -0.000283 4 H 0.001494 -0.000283 0.002099 -0.000053 0.000005 0.000001 5 C 0.381888 0.376173 -0.030113 -0.000572 -0.004101 0.002099 6 H -0.014792 -0.018450 -0.000572 0.001494 -0.000283 0.000001 7 H 0.462088 -0.018449 0.002100 0.000001 0.000005 -0.000053 8 H -0.018449 0.492224 -0.004101 -0.000283 0.004024 0.000005 9 C 0.002100 -0.004101 5.162922 0.381888 0.376172 0.381889 10 H 0.000001 -0.000283 0.381888 0.462088 -0.018449 -0.014792 11 H 0.000005 0.004024 0.376172 -0.018449 0.492226 -0.018450 12 H -0.000053 0.000005 0.381889 -0.014792 -0.018450 0.462084 13 S -0.030591 -0.032211 0.250602 -0.030592 -0.032211 -0.030591 13 1 C 0.250604 2 H -0.030590 3 H -0.032208 4 H -0.030590 5 C 0.250600 6 H -0.030592 7 H -0.030591 8 H -0.032211 9 C 0.250602 10 H -0.030592 11 H -0.032211 12 H -0.030591 13 S 14.971328 Mulliken charges: 1 1 C -0.488102 2 H 0.217166 3 H 0.201423 4 H 0.217164 5 C -0.488102 6 H 0.217169 7 H 0.217164 8 H 0.201423 9 C -0.488100 10 H 0.217164 11 H 0.201421 12 H 0.217166 13 S 0.557043 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147652 5 C 0.147653 9 C 0.147652 13 S 0.557043 APT charges: 1 1 C -0.005651 2 H 0.082593 3 H 0.044499 4 H 0.082592 5 C -0.005674 6 H 0.082599 7 H 0.082597 8 H 0.044502 9 C -0.005632 10 H 0.082590 11 H 0.044491 12 H 0.082592 13 S 0.387902 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204033 5 C 0.204025 9 C 0.204041 13 S 0.387902 Electronic spatial extent (au): = 413.9531 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= -22.8900 YY= -22.8905 ZZ= -30.6365 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5818 ZZ= -5.1642 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0327 YYY= 3.0064 ZZZ= 5.4637 XYY= 0.0329 XXY= -3.0072 XXZ= -0.7843 XZZ= 0.0001 YZZ= 0.0004 YYZ= -0.7841 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2114 YYYY= -194.2033 ZZZZ= -76.3848 XXXY= 0.0001 XXXZ= -0.0274 YYYX= 0.0001 YYYZ= 2.5816 ZZZX= 0.0001 ZZZY= 0.0004 XXYY= -64.7364 XXZZ= -50.5157 YYZZ= -50.5160 XXYZ= -2.5832 YYXZ= 0.0279 ZZXY= -0.0001 N-N= 1.859418036852D+02 E-N=-1.583507723621D+03 KE= 5.151295043978D+02 Exact polarizability: 52.240 0.000 52.240 0.000 0.000 39.244 Approx polarizability: 72.302 0.000 72.300 0.001 0.000 57.981 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 --- -9.4139 -3.5890 -0.0042 -0.0042 0.0022 3.4324 Low frequencies --- 162.1354 199.5415 199.7929 Diagonal vibrational polarizability: 0.9115495 0.9118632 0.9922007 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 -- 162.1350 199.5412 199.7921 Red. masses -- 1.0178 1.0383 1.0383 Frc consts -- 0.0158 0.0244 0.0244 IR Inten -- 0.0000 0.0588 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.03 2 1 0.02 -0.19 -0.26 0.02 -0.23 -0.31 -0.02 0.21 0.19 3 1 0.17 0.30 0.00 0.19 0.27 -0.02 -0.12 -0.27 -0.03 4 1 -0.18 -0.08 0.27 -0.22 -0.09 0.23 0.19 0.09 -0.28 5 6 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.04 6 1 0.02 0.19 0.27 -0.03 -0.30 -0.36 -0.01 -0.10 -0.05 7 1 -0.18 0.08 -0.27 0.27 -0.12 0.32 0.08 -0.04 0.16 8 1 0.17 -0.31 0.00 -0.22 0.36 -0.01 -0.03 0.13 0.03 9 6 -0.02 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.01 10 1 0.15 0.11 -0.26 0.05 0.04 -0.02 0.26 0.18 -0.37 11 1 -0.34 0.00 0.00 -0.09 -0.04 0.04 -0.44 0.01 -0.01 12 1 0.15 -0.11 0.26 0.05 -0.03 0.13 0.25 -0.18 0.34 13 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 4 5 6 A A A Frequencies -- 255.5142 255.6322 285.2430 Red. masses -- 2.5382 2.5384 2.8089 Frc consts -- 0.0976 0.0977 0.1347 IR Inten -- 0.0829 0.0835 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.12 -0.04 -0.01 0.18 0.05 -0.11 0.06 0.10 2 1 0.03 0.29 -0.15 -0.09 0.29 0.01 -0.03 0.02 0.25 3 1 0.25 0.18 -0.03 -0.03 0.28 0.04 -0.36 0.20 0.08 4 1 0.34 0.10 0.02 0.17 0.15 0.16 -0.04 0.02 0.24 5 6 -0.15 0.17 -0.02 -0.06 -0.13 -0.06 0.11 0.06 0.10 6 1 0.00 0.36 -0.14 -0.09 -0.19 -0.06 0.03 0.02 0.25 7 1 -0.37 0.15 0.07 0.05 -0.11 -0.14 0.04 0.02 0.24 8 1 -0.23 0.26 -0.02 -0.11 -0.21 -0.05 0.36 0.20 0.08 9 6 -0.04 -0.13 0.06 0.24 -0.02 0.01 0.00 -0.13 0.10 10 1 -0.05 -0.13 0.09 0.33 0.21 0.13 0.00 -0.04 0.25 11 1 -0.06 -0.21 0.05 0.36 -0.03 0.01 0.00 -0.40 0.08 12 1 -0.05 -0.06 0.13 0.33 -0.25 -0.10 0.00 -0.04 0.24 13 16 0.01 -0.09 0.00 -0.09 -0.01 0.00 0.00 0.00 -0.17 7 8 9 A A A Frequencies -- 623.8380 704.1453 704.1933 Red. masses -- 4.9187 6.1159 6.1156 Frc consts -- 1.1278 1.7866 1.7868 IR Inten -- 2.3465 1.1423 1.1434 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.15 0.11 -0.28 0.14 -0.14 0.19 -0.15 0.11 2 1 0.26 -0.12 0.16 -0.32 0.18 -0.17 0.06 0.04 0.03 3 1 0.08 -0.05 0.09 -0.16 0.13 -0.13 0.16 -0.04 0.10 4 1 0.23 -0.16 0.16 -0.08 0.11 -0.07 0.30 -0.16 0.16 5 6 -0.25 -0.14 0.11 0.06 -0.01 -0.02 0.34 0.20 -0.18 6 1 -0.26 -0.12 0.16 0.18 0.15 -0.10 0.27 0.10 -0.14 7 1 -0.23 -0.16 0.16 -0.16 -0.03 0.06 0.27 0.19 -0.17 8 1 -0.08 -0.05 0.09 0.00 0.07 -0.02 0.22 0.12 -0.17 9 6 0.00 0.29 0.11 0.02 0.37 0.16 -0.03 0.15 0.07 10 1 -0.02 0.28 0.16 -0.05 0.21 0.11 0.03 0.30 0.13 11 1 0.00 0.09 0.09 -0.02 0.23 0.15 0.06 0.10 0.06 12 1 0.02 0.28 0.16 0.02 0.36 0.18 0.06 -0.06 -0.01 13 16 0.00 0.00 -0.16 0.10 -0.23 0.00 -0.23 -0.10 0.00 10 11 12 A A A Frequencies -- 917.9065 958.1359 958.2999 Red. masses -- 1.1572 1.1709 1.1710 Frc consts -- 0.5745 0.6333 0.6336 IR Inten -- 0.0000 1.1001 1.1113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.07 2 1 -0.26 0.26 -0.12 -0.03 0.09 0.08 -0.22 0.10 -0.28 3 1 0.09 0.15 0.00 -0.19 0.21 -0.07 0.46 -0.21 0.12 4 1 0.35 -0.09 0.12 0.21 -0.11 0.20 -0.02 0.10 -0.22 5 6 -0.03 0.06 0.00 0.00 -0.03 -0.04 -0.03 0.00 -0.07 6 1 -0.26 -0.26 0.12 0.02 0.09 0.09 -0.22 -0.10 0.28 7 1 0.35 0.09 -0.12 -0.21 -0.11 0.21 -0.02 -0.09 0.21 8 1 0.09 -0.15 0.00 0.22 0.22 -0.07 0.45 0.20 -0.12 9 6 0.07 0.00 0.00 0.00 -0.03 0.08 -0.03 0.00 0.00 10 1 -0.10 -0.35 -0.12 0.06 -0.17 -0.28 0.04 0.18 0.07 11 1 -0.18 0.00 0.00 0.00 0.57 0.14 0.10 -0.01 0.00 12 1 -0.09 0.35 0.12 -0.06 -0.18 -0.29 0.04 -0.17 -0.06 13 16 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 13 14 15 A A A Frequencies -- 1071.3194 1071.3552 1076.3511 Red. masses -- 1.3301 1.3300 1.3693 Frc consts -- 0.8995 0.8994 0.9347 IR Inten -- 11.2887 11.2631 11.9122 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.03 0.03 0.07 0.04 -0.03 0.01 0.08 2 1 0.31 -0.26 0.17 0.17 -0.20 0.01 -0.14 0.02 -0.22 3 1 -0.22 -0.09 -0.04 0.08 -0.23 0.05 0.37 -0.21 0.12 4 1 -0.32 0.08 -0.04 -0.33 0.13 -0.17 -0.08 0.11 -0.22 5 6 -0.06 0.09 -0.02 0.01 -0.04 -0.04 0.03 0.01 0.08 6 1 -0.35 -0.31 0.16 0.06 0.10 0.05 0.14 0.02 -0.22 7 1 0.41 0.11 -0.10 -0.20 -0.10 0.14 0.08 0.11 -0.22 8 1 0.18 -0.16 -0.02 0.15 0.18 -0.07 -0.37 -0.21 0.12 9 6 -0.02 -0.01 0.05 0.12 0.00 0.01 0.00 -0.03 0.08 10 1 0.04 0.01 -0.08 -0.10 -0.47 -0.16 0.06 -0.13 -0.22 11 1 0.04 0.23 0.07 -0.24 0.04 0.01 0.00 0.42 0.12 12 1 -0.01 -0.15 -0.13 -0.11 0.45 0.12 -0.06 -0.13 -0.22 13 16 0.01 -0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1371.0861 1371.1287 1408.0568 Red. masses -- 1.1459 1.1458 1.1500 Frc consts -- 1.2691 1.2692 1.3434 IR Inten -- 0.5005 0.5044 1.7603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.07 0.04 -0.03 -0.05 0.03 -0.03 2 1 -0.11 0.14 -0.09 0.23 -0.30 0.22 0.18 -0.23 0.17 3 1 -0.15 0.11 -0.01 0.36 -0.20 0.02 0.27 -0.16 0.01 4 1 -0.17 0.02 -0.11 0.37 -0.05 0.21 0.29 -0.04 0.17 5 6 -0.04 -0.03 0.02 -0.06 -0.03 0.03 0.05 0.03 -0.03 6 1 0.15 0.19 -0.13 0.21 0.26 -0.20 -0.18 -0.23 0.17 7 1 0.24 0.03 -0.15 0.34 0.05 -0.19 -0.29 -0.04 0.17 8 1 0.22 0.14 -0.01 0.32 0.17 -0.02 -0.27 -0.16 0.01 9 6 0.00 -0.08 -0.04 0.00 0.01 0.00 0.00 -0.06 -0.03 10 1 0.16 0.38 0.24 -0.01 -0.03 -0.03 0.11 0.27 0.17 11 1 0.00 0.45 0.02 0.02 -0.04 0.00 0.00 0.31 0.01 12 1 -0.15 0.38 0.24 0.02 -0.04 -0.01 -0.11 0.27 0.17 13 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.6953 1464.3721 1464.3826 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3056 1.3240 1.3240 IR Inten -- 0.0013 10.0192 10.0364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.05 2 1 0.08 0.00 0.27 -0.03 0.05 0.00 -0.08 0.40 0.33 3 1 0.21 0.37 0.00 0.00 -0.08 0.00 0.27 -0.15 0.00 4 1 -0.03 0.07 -0.27 -0.04 -0.03 0.08 -0.39 -0.13 0.32 5 6 -0.02 0.03 0.00 -0.01 0.00 -0.04 0.01 0.01 0.03 6 1 0.08 0.00 -0.27 0.08 0.32 0.24 -0.04 -0.24 -0.23 7 1 -0.03 -0.07 0.27 0.31 -0.11 0.29 -0.24 0.07 -0.16 8 1 0.21 -0.37 0.00 -0.20 -0.16 0.00 0.19 0.05 0.00 9 6 0.04 0.00 0.00 0.00 -0.01 0.04 0.00 -0.01 0.02 10 1 -0.04 0.06 0.27 0.28 0.26 -0.29 0.13 0.09 -0.17 11 1 -0.42 0.00 0.00 -0.03 -0.29 0.00 0.06 -0.12 0.00 12 1 -0.04 -0.06 -0.27 -0.29 0.25 -0.32 -0.11 0.12 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1472.6238 1472.7523 1484.8378 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3353 1.3551 IR Inten -- 24.9843 24.9729 42.0917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.02 -0.01 0.01 0.00 -0.03 2 1 0.10 0.01 0.34 -0.07 0.03 -0.17 -0.06 0.29 0.23 3 1 0.26 0.40 0.00 -0.14 -0.30 0.00 0.21 -0.11 0.00 4 1 -0.07 0.07 -0.29 0.01 -0.07 0.25 -0.28 -0.09 0.23 5 6 0.02 -0.04 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.03 6 1 -0.11 0.01 0.36 -0.05 -0.03 0.12 0.06 0.29 0.23 7 1 0.07 0.08 -0.32 0.00 0.06 -0.21 0.28 -0.09 0.23 8 1 -0.28 0.45 0.00 -0.09 0.23 0.00 -0.21 -0.11 0.00 9 6 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.01 -0.03 10 1 0.03 0.03 -0.02 -0.06 0.10 0.38 -0.22 -0.20 0.23 11 1 -0.05 -0.04 0.01 -0.58 0.01 0.00 0.00 0.23 0.00 12 1 -0.04 0.01 -0.08 -0.05 -0.11 -0.38 0.22 -0.20 0.23 13 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3073.5848 3074.6933 3074.7041 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7253 5.7289 5.7290 IR Inten -- 0.4032 3.0849 3.0870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 2 1 0.27 0.16 -0.11 0.19 0.11 -0.08 0.31 0.18 -0.13 3 1 -0.03 0.02 0.36 -0.02 0.01 0.25 -0.04 0.02 0.42 4 1 0.00 -0.31 -0.11 0.00 -0.22 -0.07 0.00 -0.37 -0.13 5 6 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 6 1 -0.27 0.16 -0.11 -0.17 0.10 -0.07 0.33 -0.19 0.13 7 1 0.00 -0.31 -0.11 0.00 -0.19 -0.07 0.00 0.39 0.13 8 1 0.03 0.02 0.36 0.02 0.01 0.22 -0.04 -0.02 -0.44 9 6 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 10 1 -0.25 0.14 -0.10 0.38 -0.22 0.15 -0.02 0.01 -0.01 11 1 0.00 -0.04 0.34 0.00 0.06 -0.50 0.00 0.00 0.02 12 1 0.25 0.14 -0.10 -0.38 -0.22 0.15 0.01 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3183.4126 3184.4957 3184.4985 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6047 6.6221 6.6221 IR Inten -- 0.0001 8.3630 8.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.01 0.00 -0.04 -0.07 0.00 2 1 -0.33 -0.19 0.13 -0.04 -0.02 0.02 0.48 0.27 -0.19 3 1 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 4 1 0.00 -0.38 -0.13 0.00 -0.04 -0.02 0.00 0.54 0.19 5 6 0.03 -0.05 0.00 0.03 -0.06 0.00 0.02 -0.04 0.00 6 1 -0.34 0.19 -0.13 -0.39 0.22 -0.16 -0.27 0.15 -0.11 7 1 0.01 0.38 0.13 0.01 0.44 0.16 0.01 0.31 0.11 8 1 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 9 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 10 1 0.33 -0.20 0.13 -0.42 0.25 -0.17 0.20 -0.12 0.08 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 12 1 0.33 0.20 -0.13 -0.42 -0.25 0.17 0.20 0.12 -0.08 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3186.5569 3187.4552 3187.4666 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6439 6.6468 6.6469 IR Inten -- 3.0717 1.9473 1.9253 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.02 -0.01 -0.06 -0.01 0.01 0.03 2 1 -0.21 -0.13 0.08 -0.24 -0.14 0.09 0.14 0.08 -0.05 3 1 -0.04 0.02 0.47 -0.05 0.03 0.54 0.03 -0.02 -0.31 4 1 0.00 0.26 0.08 0.00 0.29 0.09 0.00 -0.16 -0.05 5 6 -0.02 -0.01 -0.05 0.00 0.00 0.00 -0.03 -0.02 -0.07 6 1 0.21 -0.13 0.08 -0.03 0.02 -0.01 0.28 -0.17 0.10 7 1 0.00 0.25 0.08 0.00 -0.02 -0.01 0.00 0.33 0.10 8 1 0.04 0.02 0.46 0.00 0.00 -0.04 0.06 0.03 0.63 9 6 0.00 0.02 -0.05 0.00 -0.03 0.06 0.00 -0.02 0.04 10 1 0.19 -0.11 0.07 -0.26 0.15 -0.09 -0.15 0.08 -0.05 11 1 0.00 -0.04 0.41 0.00 0.06 -0.57 0.00 0.04 -0.35 12 1 -0.20 -0.11 0.07 0.26 0.14 -0.09 0.16 0.09 -0.06 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.50699 305.51940 492.22255 X 0.99999 -0.00406 0.00000 Y 0.00406 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28351 0.28350 0.17596 Rotational constants (GHZ): 5.90736 5.90712 3.66651 Zero-point vibrational energy 303499.8 (Joules/Mol) 72.53819 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.28 287.09 287.46 367.63 367.80 (Kelvin) 410.40 897.56 1013.11 1013.18 1320.66 1378.54 1378.78 1541.39 1541.44 1548.63 1972.68 1972.75 2025.88 2088.66 2106.90 2106.92 2118.77 2118.96 2136.35 4422.20 4423.79 4423.81 4580.21 4581.77 4581.78 4584.74 4586.03 4586.05 Zero-point correction= 0.115597 (Hartree/Particle) Thermal correction to Energy= 0.122218 Thermal correction to Enthalpy= 0.123162 Thermal correction to Gibbs Free Energy= 0.086260 Sum of electronic and zero-point Energies= -517.567677 Sum of electronic and thermal Energies= -517.561056 Sum of electronic and thermal Enthalpies= -517.560111 Sum of electronic and thermal Free Energies= -517.597014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.693 22.441 77.668 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.915 16.479 13.394 Vibration 1 0.622 1.889 2.525 Vibration 2 0.638 1.841 2.137 Vibration 3 0.638 1.840 2.135 Vibration 4 0.666 1.753 1.692 Vibration 5 0.666 1.753 1.691 Vibration 6 0.683 1.701 1.502 Q Log10(Q) Ln(Q) Total Bot 0.210603D-39 -39.676536 -91.358600 Total V=0 0.312080D+14 13.494266 31.071697 Vib (Bot) 0.103266D-51 -51.986044 -119.702290 Vib (Bot) 1 0.124607D+01 0.095544 0.219997 Vib (Bot) 2 0.999444D+00 -0.000241 -0.000556 Vib (Bot) 3 0.998094D+00 -0.000829 -0.001908 Vib (Bot) 4 0.761825D+00 -0.118145 -0.272038 Vib (Bot) 5 0.761430D+00 -0.118370 -0.272557 Vib (Bot) 6 0.672150D+00 -0.172534 -0.397274 Vib (V=0) 0.153024D+02 1.184759 2.728007 Vib (V=0) 1 0.184265D+01 0.265442 0.611203 Vib (V=0) 2 0.161754D+01 0.208854 0.480905 Vib (V=0) 3 0.161633D+01 0.208530 0.480158 Vib (V=0) 4 0.141125D+01 0.149604 0.344476 Vib (V=0) 5 0.141092D+01 0.149502 0.344242 Vib (V=0) 6 0.133773D+01 0.126367 0.290972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767286D+05 4.884957 11.248029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004205 0.000000558 -0.000000706 2 1 -0.000000503 -0.000002680 -0.000001235 3 1 -0.000010222 -0.000001299 -0.000002599 4 1 0.000002370 -0.000000334 -0.000000652 5 6 -0.000007018 -0.000003394 -0.000001807 6 1 -0.000001868 -0.000002259 0.000000931 7 1 -0.000003083 0.000000879 0.000000598 8 1 0.000006640 -0.000001823 0.000002956 9 6 -0.000003019 0.000006893 -0.000007955 10 1 0.000002202 0.000001783 0.000001160 11 1 -0.000000505 -0.000003054 -0.000002846 12 1 -0.000000387 0.000001545 -0.000000458 13 16 0.000011187 0.000003184 0.000012613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012613 RMS 0.000004329 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 0.00166 0.00642 0.00643 Eigenvalues --- 0.00996 0.04580 0.04909 0.04967 0.04970 Eigenvalues --- 0.06156 0.06156 0.10054 0.10103 0.10195 Eigenvalues --- 0.10196 0.10485 0.10487 0.14576 0.14577 Eigenvalues --- 0.17286 0.26016 0.29071 0.29073 0.53300 Eigenvalues --- 0.55091 0.55095 0.74669 0.76430 0.76431 Eigenvalues --- 0.86378 0.88770 0.88771 Angle between quadratic step and forces= 74.95 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000002 -0.000004 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.68563 0.00000 0.00000 -0.00008 -0.00008 2.68555 Y1 -1.56231 0.00000 0.00000 -0.00006 -0.00006 -1.56237 Z1 0.50163 0.00000 0.00000 0.00013 0.00013 0.50176 X2 4.39077 0.00000 0.00000 -0.00003 -0.00003 4.39075 Y2 -0.60624 0.00000 0.00000 0.00054 0.00054 -0.60570 Z2 -0.15682 0.00000 0.00000 0.00115 0.00115 -0.15567 X3 2.53026 -0.00001 0.00000 -0.00096 -0.00095 2.52931 Y3 -1.47173 0.00000 0.00000 -0.00100 -0.00100 -1.47274 Z3 2.55620 0.00000 0.00000 0.00010 0.00010 2.55630 X4 2.69730 0.00000 0.00000 0.00054 0.00055 2.69785 Y4 -3.51724 0.00000 0.00000 0.00023 0.00023 -3.51702 Z4 -0.15658 0.00000 0.00000 -0.00072 -0.00072 -0.15730 X5 -2.69585 -0.00001 0.00000 0.00009 0.00010 -2.69575 Y5 -1.54456 0.00000 0.00000 -0.00006 -0.00006 -1.54462 Z5 0.50167 0.00000 0.00000 0.00016 0.00016 0.50182 X6 -4.39468 0.00000 0.00000 0.00005 0.00006 -4.39462 Y6 -0.57739 0.00000 0.00000 0.00058 0.00058 -0.57681 Z6 -0.15688 0.00000 0.00000 0.00123 0.00122 -0.15566 X7 -2.72032 0.00000 0.00000 -0.00058 -0.00057 -2.72088 Y7 -3.49941 0.00000 0.00000 0.00024 0.00024 -3.49918 Z7 -0.15642 0.00000 0.00000 -0.00070 -0.00070 -0.15713 X8 -2.53987 0.00001 0.00000 0.00094 0.00095 -2.53892 Y8 -1.45487 0.00000 0.00000 -0.00103 -0.00104 -1.45590 Z8 2.55622 0.00000 0.00000 0.00015 0.00014 2.55637 X9 0.01027 0.00000 0.00000 -0.00002 -0.00001 0.01026 Y9 3.10694 0.00001 0.00000 0.00014 0.00014 3.10708 Z9 0.50162 -0.00001 0.00000 -0.00032 -0.00032 0.50130 X10 -1.67035 0.00000 0.00000 0.00002 0.00003 -1.67032 Y10 4.10560 0.00000 0.00000 0.00010 0.00009 4.10569 Z10 -0.15668 0.00000 0.00000 -0.00048 -0.00048 -0.15716 X11 0.00972 0.00000 0.00000 -0.00011 -0.00011 0.00961 Y11 2.92701 0.00000 0.00000 0.00031 0.00030 2.92732 Z11 2.55619 0.00000 0.00000 -0.00031 -0.00031 2.55587 X12 1.69740 0.00000 0.00000 0.00002 0.00002 1.69743 Y12 4.09449 0.00000 0.00000 0.00007 0.00007 4.09456 Z12 -0.15674 0.00000 0.00000 -0.00034 -0.00034 -0.15708 X13 -0.00003 0.00001 0.00000 0.00003 0.00004 0.00001 Y13 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 Z13 -0.98487 0.00001 0.00000 -0.00001 -0.00001 -0.98489 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.101742D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 15:23:50 2013.