Entering Link 1 = C:\G09W\l1.exe PID= 4888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Nov-2010 ****************************************** %chk=D:\XXXX_MY_LOCAL_FILES_XXXX\Module 2\MiniProject\AlMe3_freq.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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; ----------------------------- trimethyl aluminium frequency ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0.01482 0. C 0.83877 -1.77251 0. H 0.52876 -2.35765 0.876 H 0.52876 -2.35765 -0.876 H 1.93363 -1.74105 0. C 1.13173 1.63115 0. H 1.79401 1.65042 0.87589 H 1.79401 1.65042 -0.87589 H 0.56144 2.56607 0. C -1.97008 0.13585 0. H -2.39998 -0.36787 0.87599 H -2.34314 1.16558 0. H -2.39998 -0.36787 -0.87599 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 13 0 0.000000 0.014822 0.000000 2 6 0 0.838765 -1.772514 0.000000 3 1 0 0.528763 -2.357653 0.876003 4 1 0 0.528763 -2.357653 -0.876003 5 1 0 1.933632 -1.741046 0.000000 6 6 0 1.131731 1.631148 0.000000 7 1 0 1.794007 1.650421 0.875888 8 1 0 1.794007 1.650421 -0.875888 9 1 0 0.561441 2.566065 0.000000 10 6 0 -1.970080 0.135851 0.000000 11 1 0 -2.399981 -0.367865 0.875994 12 1 0 -2.343142 1.165578 0.000000 13 1 0 -2.399981 -0.367865 -0.875994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 1.974360 0.000000 3 H 2.583720 1.098121 0.000000 4 H 2.583720 1.098121 1.752006 0.000000 5 H 2.611897 1.095319 1.766704 1.766704 0.000000 6 C 1.973151 3.416247 4.128133 4.128133 3.466228 7 H 2.580857 3.660075 4.203035 4.553528 3.505528 8 H 2.580857 3.660075 4.553528 4.203035 3.505528 9 H 2.612290 4.347433 5.001145 5.001145 4.520411 10 C 1.973794 3.395801 3.637191 3.637191 4.331479 11 H 2.583355 3.637290 3.540734 3.950480 4.629600 12 H 2.610470 4.330926 4.629079 4.629079 5.171002 13 H 2.583355 3.637290 3.950480 3.540734 4.629600 6 7 8 9 10 6 C 0.000000 7 H 1.098253 0.000000 8 H 1.098253 1.751776 0.000000 9 H 1.095126 1.767711 1.767711 0.000000 10 C 3.443420 4.150838 4.150838 3.509208 0.000000 11 H 4.151675 4.654354 4.973138 4.259734 1.098139 12 H 3.505923 4.256554 4.256554 3.224588 1.095223 13 H 4.151675 4.973138 4.654354 4.259734 1.098139 11 12 13 11 H 0.000000 12 H 1.766931 0.000000 13 H 1.751988 1.766931 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 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 13 0 0.000000 0.014822 0.000000 2 6 0 0.838750 -1.772521 0.000000 3 1 0 0.528743 -2.357657 0.876003 4 1 0 0.528743 -2.357657 -0.876003 5 1 0 1.933617 -1.741062 0.000000 6 6 0 1.131745 1.631138 0.000000 7 1 0 1.794021 1.650406 0.875888 8 1 0 1.794021 1.650406 -0.875888 9 1 0 0.561463 2.566060 0.000000 10 6 0 -1.970079 0.135868 0.000000 11 1 0 -2.399984 -0.367845 0.875994 12 1 0 -2.343132 1.165598 0.000000 13 1 0 -2.399984 -0.367845 -0.875994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9924910 4.8314215 2.5712410 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.1770621326 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 74 35 NBsUse= 109 1.00D-06 NBFU= 74 35 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=19062460. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -362.203843331 A.U. after 11 cycles Convg = 0.4297D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 109 NOA= 20 NOB= 20 NVA= 89 NVB= 89 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=18795594. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4. 33 vectors produced by pass 0 Test12= 5.39D-15 3.03D-09 XBig12= 3.98D+01 3.02D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.39D-15 3.03D-09 XBig12= 9.08D-01 3.05D-01. 33 vectors produced by pass 2 Test12= 5.39D-15 3.03D-09 XBig12= 4.47D-03 1.46D-02. 33 vectors produced by pass 3 Test12= 5.39D-15 3.03D-09 XBig12= 8.89D-06 6.14D-04. 33 vectors produced by pass 4 Test12= 5.39D-15 3.03D-09 XBig12= 1.20D-08 2.29D-05. 15 vectors produced by pass 5 Test12= 5.39D-15 3.03D-09 XBig12= 7.19D-12 5.06D-07. 3 vectors produced by pass 6 Test12= 5.39D-15 3.03D-09 XBig12= 3.88D-15 8.31D-09. Inverted reduced A of dimension 183 with in-core refinement. Isotropic polarizability for W= 0.000000 54.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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') 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') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -56.01352 -10.14561 -10.14530 -10.14499 -4.10171 Alpha occ. eigenvalues -- -2.66046 -2.65132 -2.65130 -0.67132 -0.65875 Alpha occ. eigenvalues -- -0.65796 -0.38440 -0.38411 -0.38317 -0.37551 Alpha occ. eigenvalues -- -0.37329 -0.36831 -0.36331 -0.25999 -0.25987 Alpha virt. eigenvalues -- -0.01803 0.02727 0.07660 0.07732 0.13550 Alpha virt. eigenvalues -- 0.14192 0.15645 0.16548 0.17590 0.18184 Alpha virt. eigenvalues -- 0.19341 0.21827 0.23657 0.26551 0.26741 Alpha virt. eigenvalues -- 0.35980 0.37422 0.45492 0.46335 0.53447 Alpha virt. eigenvalues -- 0.54384 0.56494 0.66386 0.66820 0.67533 Alpha virt. eigenvalues -- 0.69713 0.70705 0.72033 0.72893 0.82498 Alpha virt. eigenvalues -- 0.84302 0.87506 0.87939 0.89675 0.90251 Alpha virt. eigenvalues -- 0.93381 0.94403 0.97885 1.00292 1.02944 Alpha virt. eigenvalues -- 1.20098 1.21803 1.22668 1.43173 1.48146 Alpha virt. eigenvalues -- 1.49591 1.52264 1.55966 1.56272 1.92466 Alpha virt. eigenvalues -- 2.06262 2.06311 2.06428 2.08916 2.09199 Alpha virt. eigenvalues -- 2.10760 2.10831 2.11983 2.12263 2.13118 Alpha virt. eigenvalues -- 2.14611 2.24910 2.30206 2.30731 2.32211 Alpha virt. eigenvalues -- 2.34304 2.37530 2.37946 2.70395 2.70550 Alpha virt. eigenvalues -- 2.71106 2.81074 2.81622 2.82218 2.82305 Alpha virt. eigenvalues -- 2.83039 2.83654 3.17054 3.18624 3.19755 Alpha virt. eigenvalues -- 3.43313 3.43466 3.44113 3.44147 3.44619 Alpha virt. eigenvalues -- 3.46353 4.38876 4.41019 4.42234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.279114 0.399777 -0.020711 -0.020711 -0.022515 0.400423 2 C 0.399777 5.094320 0.370474 0.370474 0.371118 -0.015805 3 H -0.020711 0.370474 0.588639 -0.024846 -0.025015 0.000381 4 H -0.020711 0.370474 -0.024846 0.588639 -0.025015 0.000381 5 H -0.022515 0.371118 -0.025015 -0.025015 0.588748 -0.000693 6 C 0.400423 -0.015805 0.000381 0.000381 -0.000693 5.093973 7 H -0.020415 -0.000269 -0.000039 0.000013 -0.000132 0.370463 8 H -0.020415 -0.000269 0.000013 -0.000039 -0.000132 0.370463 9 H -0.022573 0.000498 -0.000003 -0.000003 0.000001 0.371349 10 C 0.399837 -0.016292 -0.000227 -0.000227 0.000472 -0.015629 11 H -0.020079 -0.000218 -0.000145 -0.000048 0.000004 0.000416 12 H -0.023431 0.000478 0.000003 0.000003 -0.000004 -0.000930 13 H -0.020079 -0.000218 -0.000048 -0.000145 0.000004 0.000416 7 8 9 10 11 12 1 Al -0.020415 -0.020415 -0.022573 0.399837 -0.020079 -0.023431 2 C -0.000269 -0.000269 0.000498 -0.016292 -0.000218 0.000478 3 H -0.000039 0.000013 -0.000003 -0.000227 -0.000145 0.000003 4 H 0.000013 -0.000039 -0.000003 -0.000227 -0.000048 0.000003 5 H -0.000132 -0.000132 0.000001 0.000472 0.000004 -0.000004 6 C 0.370463 0.370463 0.371349 -0.015629 0.000416 -0.000930 7 H 0.587270 -0.024650 -0.025240 0.000420 -0.000019 -0.000018 8 H -0.024650 0.587270 -0.025240 0.000420 0.000005 -0.000018 9 H -0.025240 -0.025240 0.588716 -0.000896 -0.000014 0.000061 10 C 0.000420 0.000420 -0.000896 5.094577 0.370463 0.371296 11 H -0.000019 0.000005 -0.000014 0.370463 0.587130 -0.025017 12 H -0.000018 -0.000018 0.000061 0.371296 -0.025017 0.590095 13 H 0.000005 -0.000019 -0.000014 0.370463 -0.024922 -0.025017 13 1 Al -0.020079 2 C -0.000218 3 H -0.000048 4 H -0.000145 5 H 0.000004 6 C 0.000416 7 H 0.000005 8 H -0.000019 9 H -0.000014 10 C 0.370463 11 H -0.024922 12 H -0.025017 13 H 0.587130 Mulliken atomic charges: 1 1 Al 0.711778 2 C -0.574069 3 H 0.111525 4 H 0.111525 5 H 0.113160 6 C -0.575206 7 H 0.112612 8 H 0.112612 9 H 0.113358 10 C -0.574680 11 H 0.112443 12 H 0.112500 13 H 0.112443 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.711778 2 C -0.237859 6 C -0.236625 10 C -0.237295 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.250362 2 C -0.398474 3 H -0.005020 4 H -0.005020 5 H -0.009765 6 C -0.394865 7 H -0.004819 8 H -0.004819 9 H -0.010788 10 C -0.397415 11 H -0.004313 12 H -0.010750 13 H -0.004313 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.250362 2 C -0.418279 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.415292 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.416792 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.2119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -0.0315 Z= 0.0000 Tot= 0.0316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1197 YY= -36.1724 ZZ= -31.0679 XY= 0.1312 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6664 YY= -1.7191 ZZ= 3.3854 XY= 0.1312 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3116 YYY= 1.3081 ZZZ= 0.0000 XYY= -4.2468 XXY= -0.6567 XXZ= 0.0000 XZZ= -0.0671 YZZ= -0.8718 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.3935 YYYY= -370.1217 ZZZZ= -55.9106 XXXY= -2.8145 XXXZ= 0.0000 YYYX= -4.9430 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.3570 XXZZ= -67.7746 YYZZ= -68.1532 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5965 N-N= 1.501770621326D+02 E-N=-1.155263582764D+03 KE= 3.599945990422D+02 Symmetry A' KE= 3.348221147770D+02 Symmetry A" KE= 2.517248426522D+01 Exact polarizability: 59.260 0.581 59.015 0.000 0.000 45.561 Approx polarizability: 72.968 0.649 72.725 0.000 0.000 65.917 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 --- -31.4558 -24.3484 -5.8348 -0.0012 -0.0003 0.0012 Low frequencies --- 18.1958 21.3788 36.3163 ****** 2 imaginary frequencies (negative Signs) ****** 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 -- -31.4398 -11.9633 36.1409 Red. masses -- 1.0364 1.0128 1.0614 Frc consts -- 0.0006 0.0001 0.0008 IR Inten -- 0.0024 0.0002 0.0401 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 3 1 -0.14 -0.08 -0.12 0.28 0.16 0.22 -0.30 -0.17 -0.20 4 1 0.14 0.08 -0.12 -0.28 -0.16 0.22 0.30 0.17 -0.20 5 1 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.39 6 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 7 1 -0.39 0.25 0.27 -0.03 0.02 0.01 0.18 -0.07 -0.19 8 1 0.39 -0.25 0.27 0.03 -0.02 0.01 -0.18 0.07 -0.19 9 1 0.00 0.00 -0.52 0.00 0.00 -0.04 0.00 0.00 0.13 10 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.01 -0.11 -0.02 -0.05 -0.38 -0.26 -0.05 -0.30 -0.20 12 1 0.00 0.00 0.17 0.00 0.00 0.39 0.00 0.00 0.31 13 1 -0.01 0.11 -0.02 0.05 0.38 -0.26 0.05 0.30 -0.20 4 5 6 A' A' A" Frequencies -- 170.8461 174.9305 184.5117 Red. masses -- 2.4003 2.4262 2.5209 Frc consts -- 0.0413 0.0437 0.0506 IR Inten -- 3.2351 3.1691 5.7059 Atom AN X Y Z X Y Z X Y Z 1 13 0.10 0.04 0.00 -0.04 0.11 0.00 0.00 0.00 0.21 2 6 -0.20 -0.11 0.00 -0.07 0.10 0.00 0.00 0.00 -0.11 3 1 -0.39 -0.01 0.00 -0.09 0.11 0.00 0.20 -0.19 -0.17 4 1 -0.39 -0.01 0.00 -0.09 0.11 0.00 -0.20 0.19 -0.17 5 1 -0.19 -0.45 0.00 -0.07 0.06 0.00 0.00 0.00 -0.36 6 6 -0.05 0.15 0.00 0.19 -0.05 0.00 0.00 0.00 -0.09 7 1 -0.06 0.28 0.00 0.20 -0.23 0.00 0.07 0.25 -0.16 8 1 -0.06 0.28 0.00 0.20 -0.23 0.00 -0.07 -0.25 -0.16 9 1 -0.23 0.04 0.00 0.43 0.10 0.00 0.00 0.00 -0.31 10 6 0.10 -0.10 0.00 -0.06 -0.20 0.00 0.00 0.00 -0.10 11 1 0.17 -0.16 0.00 0.09 -0.33 0.00 -0.24 0.11 -0.17 12 1 -0.04 -0.15 0.00 -0.36 -0.31 0.00 0.00 0.00 -0.34 13 1 0.17 -0.16 0.00 0.09 -0.33 0.00 0.24 -0.11 -0.17 7 8 9 A' A" A" Frequencies -- 510.2668 559.1122 582.9734 Red. masses -- 3.6397 1.1574 1.1679 Frc consts -- 0.5584 0.2132 0.2339 IR Inten -- 0.0788 0.0535 0.1181 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.10 -0.25 0.00 0.00 0.00 -0.03 0.00 0.00 0.10 3 1 0.15 -0.27 0.00 -0.05 0.12 0.04 0.22 -0.47 -0.15 4 1 0.15 -0.27 0.00 0.05 -0.12 0.04 -0.22 0.47 -0.15 5 1 0.11 -0.20 0.00 0.00 0.00 0.07 0.00 0.00 -0.25 6 6 0.18 0.23 0.00 0.00 0.00 0.09 0.00 0.00 -0.02 7 1 0.17 0.28 0.00 0.28 0.41 -0.15 -0.07 -0.11 0.04 8 1 0.17 0.28 0.00 -0.28 -0.41 -0.15 0.07 0.11 0.04 9 1 0.13 0.21 0.00 0.00 0.00 -0.25 0.00 0.00 0.06 10 6 -0.28 0.01 0.00 0.00 0.00 -0.07 0.00 0.00 -0.07 11 1 -0.29 0.02 0.00 0.37 -0.02 0.12 0.36 -0.02 0.11 12 1 -0.29 0.01 0.00 0.00 0.00 0.19 0.00 0.00 0.17 13 1 -0.29 0.02 0.00 -0.37 0.02 0.12 -0.36 0.02 0.11 10 11 12 A' A' A' Frequencies -- 595.4991 633.1665 650.6455 Red. masses -- 1.2231 2.5993 2.9234 Frc consts -- 0.2556 0.6140 0.7292 IR Inten -- 0.2674 9.3849 18.5524 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 -0.01 0.00 -0.08 0.13 0.00 0.15 0.10 0.00 2 6 0.06 0.05 0.00 0.10 -0.21 0.00 0.07 -0.01 0.00 3 1 -0.26 0.18 -0.02 0.08 -0.21 0.00 -0.10 0.05 -0.01 4 1 -0.26 0.18 0.02 0.08 -0.21 0.00 -0.10 0.05 0.01 5 1 0.07 -0.47 0.00 0.11 -0.32 0.00 0.08 -0.31 0.00 6 6 -0.05 0.02 0.00 -0.13 0.00 0.00 -0.09 -0.21 0.00 7 1 -0.01 -0.21 -0.01 -0.08 -0.40 -0.02 -0.13 -0.06 0.02 8 1 -0.01 -0.21 0.01 -0.08 -0.40 0.02 -0.13 -0.06 -0.02 9 1 0.26 0.21 0.00 0.36 0.29 0.00 -0.37 -0.38 0.00 10 6 -0.06 -0.07 0.00 0.13 0.04 0.00 -0.19 0.08 0.00 11 1 -0.27 0.16 0.02 0.23 -0.07 -0.01 -0.02 -0.11 -0.02 12 1 0.38 0.10 0.00 -0.05 -0.03 0.00 -0.62 -0.07 0.00 13 1 -0.27 0.16 -0.02 0.23 -0.07 0.01 -0.02 -0.11 0.02 13 14 15 A" A' A' Frequencies -- 741.7420 775.6241 777.3629 Red. masses -- 1.4759 1.7347 1.6601 Frc consts -- 0.4784 0.6149 0.5911 IR Inten -- 110.9171 168.0112 156.2987 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.08 0.11 -0.05 0.00 0.04 0.10 0.00 2 6 0.00 0.00 -0.09 -0.11 0.01 0.00 -0.08 -0.07 0.00 3 1 -0.13 0.33 0.10 0.17 -0.07 0.03 0.24 -0.19 0.03 4 1 0.13 -0.33 0.10 0.17 -0.07 -0.03 0.24 -0.19 -0.03 5 1 0.00 0.00 0.17 -0.11 0.47 0.00 -0.08 0.39 0.00 6 6 0.00 0.00 -0.10 -0.11 0.07 0.00 -0.01 -0.06 0.00 7 1 -0.24 -0.30 0.11 -0.03 -0.35 -0.04 -0.04 0.01 0.01 8 1 0.24 0.30 0.11 -0.03 -0.35 0.04 -0.04 0.01 -0.01 9 1 0.00 0.00 0.18 0.43 0.38 0.00 -0.14 -0.14 0.00 10 6 0.00 0.00 -0.09 -0.06 0.04 0.00 -0.02 -0.13 0.00 11 1 0.37 0.00 0.10 0.00 -0.05 -0.02 -0.29 0.19 0.04 12 1 0.00 0.00 0.18 -0.25 -0.03 0.00 0.55 0.10 0.00 13 1 -0.37 0.00 0.10 0.00 -0.05 0.02 -0.29 0.19 -0.04 16 17 18 A' A' A' Frequencies -- 1258.4520 1259.4640 1264.3913 Red. masses -- 1.2354 1.2359 1.2050 Frc consts -- 1.1527 1.1551 1.1350 IR Inten -- 31.1297 27.3201 1.5268 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.04 -0.10 0.00 -0.03 0.07 0.00 3 1 0.07 -0.09 -0.05 -0.24 0.33 0.16 0.18 -0.27 -0.13 4 1 0.07 -0.09 0.05 -0.24 0.33 -0.16 0.18 -0.27 0.13 5 1 0.00 -0.13 0.00 0.01 0.43 0.00 0.00 -0.34 0.00 6 6 0.08 0.10 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.00 7 1 -0.20 -0.43 0.19 0.02 0.05 -0.02 0.11 0.22 -0.10 8 1 -0.20 -0.43 -0.19 0.02 0.05 0.02 0.11 0.22 0.10 9 1 -0.44 -0.24 0.00 0.05 0.02 0.00 0.22 0.12 0.00 10 6 0.06 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 11 1 -0.21 0.05 -0.09 -0.33 0.08 -0.14 -0.34 0.08 -0.14 12 1 -0.22 -0.09 0.00 -0.33 -0.14 0.00 -0.34 -0.14 0.00 13 1 -0.21 0.05 0.09 -0.33 0.08 0.14 -0.34 0.08 0.14 19 20 21 A' A" A' Frequencies -- 1464.5296 1467.5766 1469.2073 Red. masses -- 1.0560 1.0588 1.0487 Frc consts -- 1.3345 1.3436 1.3337 IR Inten -- 0.4167 0.0296 0.3336 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.05 -0.05 -0.02 0.00 3 1 0.12 0.10 0.12 0.31 -0.06 0.04 0.34 0.29 0.33 4 1 0.12 0.10 -0.12 -0.31 0.06 0.04 0.34 0.29 -0.33 5 1 -0.01 -0.10 0.00 0.00 0.00 0.51 -0.02 -0.31 0.00 6 6 0.03 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 7 1 -0.33 0.12 0.26 -0.03 0.09 0.01 0.26 -0.09 -0.20 8 1 -0.33 0.12 -0.26 0.03 -0.09 0.01 0.26 -0.09 0.20 9 1 0.21 0.10 0.00 0.00 0.00 0.15 -0.18 -0.09 0.00 10 6 0.00 0.05 0.00 0.00 0.00 0.05 0.00 0.01 0.00 11 1 -0.11 -0.35 -0.27 0.17 -0.28 -0.04 -0.02 -0.07 -0.05 12 1 0.22 0.11 0.00 0.00 0.00 -0.52 0.05 0.02 0.00 13 1 -0.11 -0.35 0.27 -0.17 0.28 -0.04 -0.02 -0.07 0.05 22 23 24 A" A' A" Frequencies -- 1472.4811 1474.7203 1481.1711 Red. masses -- 1.0574 1.0488 1.0501 Frc consts -- 1.3508 1.3439 1.3574 IR Inten -- 0.2678 0.2562 2.8618 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 0.04 3 1 -0.16 0.02 -0.02 -0.18 -0.15 -0.18 -0.30 0.07 -0.03 4 1 0.16 -0.02 -0.02 -0.18 -0.15 0.18 0.30 -0.07 -0.03 5 1 0.00 0.00 -0.26 0.01 0.17 0.00 0.00 0.00 -0.47 6 6 0.00 0.00 -0.06 -0.02 0.02 0.00 0.00 0.00 0.02 7 1 -0.14 0.42 0.05 0.27 -0.10 -0.21 0.04 -0.13 -0.02 8 1 0.14 -0.42 0.05 0.27 -0.10 0.21 -0.04 0.13 -0.02 9 1 0.00 0.00 0.69 -0.18 -0.09 0.00 0.00 0.00 -0.21 10 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.04 11 1 0.02 -0.03 0.00 -0.12 -0.35 -0.27 0.19 -0.28 -0.04 12 1 0.00 0.00 -0.05 0.24 0.12 0.00 0.00 0.00 -0.52 13 1 -0.02 0.03 0.00 -0.12 -0.35 0.27 -0.19 0.28 -0.04 25 26 27 A' A' A' Frequencies -- 3020.7183 3021.1026 3023.2995 Red. masses -- 1.0368 1.0367 1.0365 Frc consts -- 5.5738 5.5750 5.5821 IR Inten -- 10.9962 7.9366 2.9117 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 3 1 0.08 0.13 -0.21 0.12 0.20 -0.33 -0.12 -0.20 0.32 4 1 0.08 0.13 0.21 0.12 0.20 0.33 -0.12 -0.20 -0.32 5 1 -0.20 -0.02 0.00 -0.30 -0.02 0.00 0.30 0.02 0.00 6 6 -0.04 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 7 1 0.33 0.00 0.46 -0.08 0.00 -0.11 0.13 0.00 0.18 8 1 0.33 0.00 -0.46 -0.08 0.00 0.11 0.13 0.00 -0.18 9 1 -0.23 0.34 0.00 0.06 -0.09 0.00 -0.09 0.14 0.00 10 6 0.00 0.00 0.00 0.04 0.01 0.00 0.03 0.01 0.00 11 1 0.02 0.03 -0.05 -0.16 -0.21 0.37 -0.15 -0.20 0.34 12 1 0.01 -0.04 0.00 -0.10 0.32 0.00 -0.09 0.30 0.00 13 1 0.02 0.03 0.05 -0.16 -0.21 -0.37 -0.15 -0.20 -0.34 28 29 30 A" A" A" Frequencies -- 3083.0175 3083.6649 3085.4301 Red. masses -- 1.0962 1.0966 1.0964 Frc consts -- 6.1391 6.1436 6.1494 IR Inten -- 13.5063 0.5251 38.6358 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.07 3 1 0.01 0.01 -0.02 -0.14 -0.26 0.37 0.15 0.28 -0.41 4 1 -0.01 -0.01 -0.02 0.14 0.26 0.37 -0.15 -0.28 -0.41 5 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 6 6 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.01 7 1 -0.43 -0.01 -0.55 -0.06 0.00 -0.07 -0.03 0.00 -0.04 8 1 0.43 0.01 -0.55 0.06 0.00 -0.07 0.03 0.00 -0.04 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.06 11 1 -0.04 -0.05 0.08 0.20 0.24 -0.40 0.19 0.22 -0.37 12 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 13 1 0.04 0.05 0.08 -0.20 -0.24 -0.40 -0.19 -0.22 -0.37 31 32 33 A' A' A' Frequencies -- 3110.8257 3111.2954 3113.1899 Red. masses -- 1.0990 1.0990 1.0986 Frc consts -- 6.2663 6.2682 6.2735 IR Inten -- 14.0617 11.5591 36.4833 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.03 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 3 1 0.07 0.16 -0.25 -0.02 -0.05 0.08 0.00 0.01 -0.01 4 1 0.07 0.16 0.25 -0.02 -0.05 -0.08 0.00 0.01 0.01 5 1 0.84 0.02 0.00 -0.27 -0.01 0.00 0.06 0.00 0.00 6 6 0.01 -0.01 0.00 0.03 -0.03 0.00 -0.06 0.05 0.00 7 1 -0.04 0.00 -0.05 -0.09 -0.01 -0.12 0.15 0.02 0.22 8 1 -0.04 0.00 0.05 -0.09 -0.01 0.12 0.15 0.02 -0.22 9 1 -0.10 0.16 0.00 -0.22 0.36 0.00 0.39 -0.65 0.00 10 6 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.05 0.00 11 1 -0.03 -0.03 0.06 -0.11 -0.11 0.22 -0.07 -0.07 0.14 12 1 0.07 -0.20 0.00 0.25 -0.68 0.00 0.16 -0.43 0.00 13 1 -0.03 -0.03 -0.06 -0.11 -0.11 -0.22 -0.07 -0.07 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 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: 72.05197 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 361.49113 373.54248 701.89500 X 0.78484 -0.61970 0.00000 Y 0.61970 0.78484 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23960 0.23187 0.12340 Rotational constants (GHZ): 4.99249 4.83142 2.57124 2 imaginary frequencies ignored. Zero-point vibrational energy 279073.0 (Joules/Mol) 66.70004 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.00 245.81 251.69 265.47 734.16 (Kelvin) 804.44 838.77 856.79 910.98 936.13 1067.20 1115.95 1118.45 1810.63 1812.09 1819.17 2107.13 2111.51 2113.86 2118.57 2121.79 2131.07 4346.13 4346.69 4349.85 4435.77 4436.70 4439.24 4475.78 4476.45 4479.18 Zero-point correction= 0.106293 (Hartree/Particle) Thermal correction to Energy= 0.113134 Thermal correction to Enthalpy= 0.114078 Thermal correction to Gibbs Free Energy= 0.075547 Sum of electronic and zero-point Energies= -362.097550 Sum of electronic and thermal Energies= -362.090709 Sum of electronic and thermal Enthalpies= -362.089765 Sum of electronic and thermal Free Energies= -362.128297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.993 23.037 81.097 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.741 Rotational 0.889 2.981 26.052 Vibrational 69.215 17.075 16.304 Vibration 1 0.594 1.982 5.460 Vibration 2 0.626 1.878 2.426 Vibration 3 0.627 1.873 2.382 Vibration 4 0.631 1.861 2.282 Vibration 5 0.865 1.227 0.633 Vibration 6 0.915 1.120 0.526 Vibration 7 0.940 1.068 0.480 Vibration 8 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.178275D-34 -34.748908 -80.012318 Total V=0 0.138837D+15 14.142504 32.564320 Vib (Bot) 0.672925D-47 -47.172034 -108.617621 Vib (Bot) 1 0.572654D+01 0.757893 1.745112 Vib (Bot) 2 0.117925D+01 0.071606 0.164879 Vib (Bot) 3 0.115016D+01 0.060757 0.139898 Vib (Bot) 4 0.108684D+01 0.036165 0.083274 Vib (Bot) 5 0.319146D+00 -0.496011 -1.142107 Vib (Bot) 6 0.278221D+00 -0.555610 -1.279339 Vib (Bot) 7 0.260609D+00 -0.584011 -1.344734 Vib (Bot) 8 0.251907D+00 -0.598759 -1.378694 Vib (V=0) 0.524058D+02 1.719379 3.959016 Vib (V=0) 1 0.624833D+01 0.795764 1.832314 Vib (V=0) 2 0.178087D+01 0.250632 0.577103 Vib (V=0) 3 0.175414D+01 0.244064 0.561977 Vib (V=0) 4 0.169634D+01 0.229512 0.528471 Vib (V=0) 5 0.109317D+01 0.038689 0.089084 Vib (V=0) 6 0.107219D+01 0.030274 0.069708 Vib (V=0) 7 0.106384D+01 0.026877 0.061886 Vib (V=0) 8 0.105987D+01 0.025254 0.058149 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240394D+08 7.380924 16.995206 Rotational 0.110205D+06 5.042201 11.610098 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000006316 0.000016982 0.000000000 2 6 -0.000022633 -0.000006615 0.000000000 3 1 0.000006934 -0.000005064 0.000000968 4 1 0.000006934 -0.000005064 -0.000000968 5 1 0.000008470 0.000013570 0.000000000 6 6 0.000023528 -0.000016307 0.000000000 7 1 -0.000001284 0.000006413 0.000000881 8 1 -0.000001284 0.000006413 -0.000000881 9 1 -0.000015468 0.000000142 0.000000000 10 6 0.000004527 0.000007569 0.000000000 11 1 0.000003796 -0.000007199 0.000004248 12 1 -0.000010998 -0.000003641 0.000000000 13 1 0.000003796 -0.000007199 -0.000004248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023528 RMS 0.000008497 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 --- -0.00004 -0.00001 0.00005 0.00276 0.00294 Eigenvalues --- 0.00443 0.01815 0.01993 0.02064 0.02750 Eigenvalues --- 0.03558 0.03732 0.09612 0.09799 0.09844 Eigenvalues --- 0.10027 0.10164 0.10279 0.11452 0.11549 Eigenvalues --- 0.11929 0.17075 0.27102 0.27299 0.53669 Eigenvalues --- 0.57132 0.57147 0.66708 0.67114 0.68758 Eigenvalues --- 0.70000 0.76068 0.76529 Eigenvalue 1 is -4.14D-05 should be greater than 0.000000 Eigenvector: Z9 X7 X8 Y7 Y8 1 0.53458 0.36809 -0.36809 -0.24663 0.24663 Z8 Z7 Z12 Z3 Z4 1 -0.22245 -0.22245 -0.19463 0.17074 0.17074 Eigenvalue 2 is -9.60D-06 should be greater than 0.000000 Eigenvector: Z12 Y13 Y11 Z11 Z13 1 0.40565 0.39630 -0.39630 -0.27625 -0.27625 Z5 X4 X3 Z4 Z3 1 -0.26465 -0.24601 0.24601 0.22674 0.22674 Angle between quadratic step and forces= 58.93 degrees. ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 12. TrRot= -0.000026 0.000057 0.000000 -0.000009 0.000000 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00001 0.00000 -0.00013 -0.00015 -0.00015 Y1 0.02801 0.00002 0.00000 0.00030 0.00035 0.02836 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.58504 -0.00002 0.00000 -0.00041 -0.00050 1.58453 Y2 -3.34957 -0.00001 0.00000 0.00011 0.00014 -3.34943 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.99922 0.00001 0.00000 0.00005 -0.00006 0.99915 Y3 -4.45532 -0.00001 0.00000 -0.00009 -0.00005 -4.45537 Z3 1.65541 0.00000 0.00000 0.00003 0.00003 1.65543 X4 0.99922 0.00001 0.00000 0.00005 -0.00006 0.99915 Y4 -4.45532 -0.00001 0.00000 -0.00009 -0.00005 -4.45537 Z4 -1.65541 0.00000 0.00000 -0.00003 -0.00003 -1.65543 X5 3.65403 0.00001 0.00000 -0.00039 -0.00048 3.65355 Y5 -3.29010 0.00001 0.00000 0.00084 0.00083 -3.28927 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.13866 0.00002 0.00000 0.00051 0.00054 2.13920 Y6 3.08242 -0.00002 0.00000 -0.00014 -0.00013 3.08230 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.39018 0.00000 0.00000 0.00044 0.00047 3.39065 Y7 3.11884 0.00001 0.00000 0.00001 0.00000 3.11885 Z7 1.65519 0.00000 0.00000 0.00004 0.00004 1.65523 X8 3.39018 0.00000 0.00000 0.00044 0.00047 3.39065 Y8 3.11884 0.00001 0.00000 0.00001 0.00000 3.11885 Z8 -1.65519 0.00000 0.00000 -0.00004 -0.00004 -1.65523 X9 1.06097 -0.00002 0.00000 0.00027 0.00033 1.06130 Y9 4.84916 0.00000 0.00000 -0.00025 -0.00022 4.84894 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.72291 0.00000 0.00000 -0.00011 -0.00013 -3.72305 Y10 0.25672 0.00001 0.00000 0.00001 0.00014 0.25686 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.53531 0.00000 0.00000 0.00044 0.00040 -4.53491 Y11 -0.69516 -0.00001 0.00000 -0.00052 -0.00038 -0.69554 Z11 1.65539 0.00000 0.00000 -0.00001 -0.00001 1.65538 X12 -4.42790 -0.00001 0.00000 -0.00123 -0.00122 -4.42911 Y12 2.20262 0.00000 0.00000 -0.00041 -0.00027 2.20236 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 -4.53531 0.00000 0.00000 0.00044 0.00040 -4.53491 Y13 -0.69516 -0.00001 0.00000 -0.00052 -0.00038 -0.69554 Z13 -1.65539 0.00000 0.00000 0.00001 0.00001 -1.65538 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-2.673850D-08 Optimization completed. -- Stationary point found. 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 6 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 08 13:29:52 2010.