Entering Link 1 = C:\G09W\l1.exe PID= 6112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2010 ****************************************** ------------------------------------- # freq rb3lyp/3-21g 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=5,11=2,16=1,25=1,30=1,71=2,74=-5,116=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; ------------ cis-ethTSOPT ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.31105 -0.70534 -0.29931 C 1.30967 0.70759 -0.29926 C 0.46178 -1.4361 0.5004 C 0.45874 1.43663 0.50045 H 1.84516 -1.21195 -1.09914 H 1.8428 1.21532 -1.09904 H 0.39627 -2.51451 0.39263 H 0.12928 -1.04799 1.45529 H 0.39122 2.51494 0.39278 H 0.12708 1.0478 1.45539 C -1.58092 0.68814 -0.22922 C -1.58007 -0.69059 -0.22939 H -2.06415 1.23638 0.57319 H -1.44472 1.23583 -1.15304 H -2.06207 -1.23974 0.57312 H -1.44239 -1.238 -1.1532 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 1.311053 -0.705337 -0.299310 2 6 0 1.309671 0.707589 -0.299261 3 6 0 0.461784 -1.436098 0.500397 4 6 0 0.458744 1.436627 0.500452 5 1 0 1.845157 -1.211951 -1.099140 6 1 0 1.842804 1.215315 -1.099035 7 1 0 0.396265 -2.514512 0.392631 8 1 0 0.129275 -1.047987 1.455286 9 1 0 0.391216 2.514938 0.392776 10 1 0 0.127079 1.047801 1.455394 11 6 0 -1.580924 0.688136 -0.229217 12 6 0 -1.580070 -0.690594 -0.229392 13 1 0 -2.064153 1.236378 0.573188 14 1 0 -1.444723 1.235829 -1.153035 15 1 0 -2.062067 -1.239742 0.573122 16 1 0 -1.442394 -1.238004 -1.153199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412927 0.000000 3 C 1.376518 2.440033 0.000000 4 C 2.440094 1.376631 2.872727 0.000000 5 H 1.087039 2.147367 2.126613 3.390546 0.000000 6 H 2.147376 1.087040 3.390485 2.126725 2.427267 7 H 2.142133 3.419789 1.085764 3.953104 2.453841 8 H 2.143039 2.748421 1.083054 2.682082 3.081595 9 H 3.419832 2.142192 3.953131 1.085776 4.269597 10 H 2.748504 2.143148 2.682126 1.083098 3.818889 11 C 3.210952 2.891509 3.036011 2.291921 4.013119 12 C 2.892006 3.210981 2.292932 3.035540 3.572178 13 H 3.990429 3.524695 3.678014 2.531877 4.906496 14 H 3.477251 2.931664 3.675296 2.529333 4.100956 15 H 3.524864 3.990209 2.532522 3.677325 4.250133 16 H 2.931609 3.476838 2.529726 3.674580 3.288099 6 7 8 9 10 6 H 0.000000 7 H 4.269561 0.000000 8 H 3.818805 1.830632 0.000000 9 H 2.453901 5.029453 3.727194 0.000000 10 H 3.081701 3.727197 2.095789 1.830687 0.000000 11 C 3.571612 3.814830 2.962508 2.759242 2.425809 12 C 4.013083 2.760342 2.426465 3.814249 2.962242 13 H 4.249834 4.489480 3.287483 2.774185 2.369672 14 H 3.288034 4.454591 3.807443 2.719618 3.051199 15 H 4.906265 2.775070 2.370013 4.488735 3.286886 16 H 4.100516 2.720244 3.051302 4.453845 3.806955 11 12 13 14 15 11 C 0.000000 12 C 1.378730 0.000000 13 H 1.085326 2.142823 0.000000 14 H 1.082570 2.140687 1.833996 0.000000 15 H 2.142886 1.085317 2.476121 3.080452 0.000000 16 H 2.140782 1.082604 3.080513 2.473834 1.834171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.311053 -0.705337 -0.299310 2 6 0 1.309671 0.707589 -0.299261 3 6 0 0.461784 -1.436098 0.500397 4 6 0 0.458743 1.436627 0.500452 5 1 0 1.845157 -1.211950 -1.099140 6 1 0 1.842803 1.215316 -1.099035 7 1 0 0.396266 -2.514512 0.392631 8 1 0 0.129275 -1.047987 1.455286 9 1 0 0.391215 2.514938 0.392776 10 1 0 0.127079 1.047801 1.455394 11 6 0 -1.580924 0.688135 -0.229217 12 6 0 -1.580070 -0.690595 -0.229392 13 1 0 -2.064154 1.236377 0.573188 14 1 0 -1.444724 1.235828 -1.153035 15 1 0 -2.062067 -1.239743 0.573122 16 1 0 -1.442394 -1.238005 -1.153199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3296575 3.4629418 2.2640734 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2336119123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (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) 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=4906462. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.274727681 A.U. after 14 cycles Convg = 0.3595D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=4654490. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+02 6.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-02 5.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-08 3.82D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-11 7.36D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-15 1.82D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 63.97 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12088 -10.12044 -10.11420 -10.11304 -10.11272 Alpha occ. eigenvalues -- -10.11142 -0.80519 -0.74287 -0.71544 -0.61934 Alpha occ. eigenvalues -- -0.57477 -0.51618 -0.49195 -0.46264 -0.42925 Alpha occ. eigenvalues -- -0.40649 -0.40433 -0.36201 -0.35238 -0.33802 Alpha occ. eigenvalues -- -0.33737 -0.22143 -0.22096 Alpha virt. eigenvalues -- -0.00621 0.02675 0.11586 0.12702 0.13083 Alpha virt. eigenvalues -- 0.16022 0.17155 0.17409 0.19099 0.22633 Alpha virt. eigenvalues -- 0.23419 0.26270 0.27693 0.31873 0.35578 Alpha virt. eigenvalues -- 0.40956 0.46776 0.62488 0.66691 0.70228 Alpha virt. eigenvalues -- 0.73734 0.74674 0.76817 0.76897 0.79509 Alpha virt. eigenvalues -- 0.80033 0.82433 0.82988 0.84960 0.90293 Alpha virt. eigenvalues -- 0.91346 1.00670 1.00847 1.01122 1.01915 Alpha virt. eigenvalues -- 1.07341 1.07925 1.09324 1.11433 1.13425 Alpha virt. eigenvalues -- 1.17349 1.26581 1.30910 1.36309 1.40484 Alpha virt. eigenvalues -- 1.49797 1.59271 1.63808 1.92725 1.98941 Alpha virt. eigenvalues -- 2.42312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130550 0.437518 0.487741 -0.088662 0.390127 -0.042806 2 C 0.437518 5.130625 -0.088671 0.487697 -0.042807 0.390127 3 C 0.487741 -0.088671 5.259191 -0.025362 -0.047781 0.003817 4 C -0.088662 0.487697 -0.025362 5.259370 0.003817 -0.047775 5 H 0.390127 -0.042807 -0.047781 0.003817 0.524286 -0.003920 6 H -0.042806 0.390127 0.003817 -0.047775 -0.003920 0.524285 7 H -0.041566 0.004207 0.374320 0.000184 -0.004625 -0.000062 8 H -0.048014 -0.005522 0.380944 0.003066 0.003080 0.000043 9 H 0.004207 -0.041562 0.000185 0.374302 -0.000062 -0.004623 10 H -0.005519 -0.048003 0.003067 0.380939 0.000043 0.003079 11 C -0.017298 -0.018682 -0.010450 0.049947 -0.000069 0.000602 12 C -0.018627 -0.017319 0.049947 -0.010485 0.000602 -0.000069 13 H 0.000128 0.000308 0.000764 -0.006627 0.000001 -0.000008 14 H 0.000364 -0.002064 0.000548 -0.005858 0.000001 0.000176 15 H 0.000306 0.000128 -0.006602 0.000765 -0.000008 0.000001 16 H -0.002056 0.000364 -0.005833 0.000548 0.000176 0.000001 7 8 9 10 11 12 1 C -0.041566 -0.048014 0.004207 -0.005519 -0.017298 -0.018627 2 C 0.004207 -0.005522 -0.041562 -0.048003 -0.018682 -0.017319 3 C 0.374320 0.380944 0.000185 0.003067 -0.010450 0.049947 4 C 0.000184 0.003066 0.374302 0.380939 0.049947 -0.010485 5 H -0.004625 0.003080 -0.000062 0.000043 -0.000069 0.000602 6 H -0.000062 0.000043 -0.004623 0.003079 0.000602 -0.000069 7 H 0.518413 -0.031489 -0.000002 -0.000072 0.000388 -0.003281 8 H -0.031489 0.507918 -0.000072 0.006835 -0.003992 -0.011936 9 H -0.000002 -0.000072 0.518416 -0.031484 -0.003293 0.000389 10 H -0.000072 0.006835 -0.031484 0.507921 -0.011979 -0.004000 11 C 0.000388 -0.003992 -0.003293 -0.011979 5.245314 0.478711 12 C -0.003281 -0.011936 0.000389 -0.004000 0.478711 5.245163 13 H -0.000007 0.000155 0.000151 -0.001028 0.378745 -0.047469 14 H -0.000009 0.000009 -0.000267 0.000455 0.384096 -0.044458 15 H 0.000150 -0.001023 -0.000007 0.000155 -0.047476 0.378767 16 H -0.000266 0.000453 -0.000009 0.000008 -0.044460 0.384096 13 14 15 16 1 C 0.000128 0.000364 0.000306 -0.002056 2 C 0.000308 -0.002064 0.000128 0.000364 3 C 0.000764 0.000548 -0.006602 -0.005833 4 C -0.006627 -0.005858 0.000765 0.000548 5 H 0.000001 0.000001 -0.000008 0.000176 6 H -0.000008 0.000176 0.000001 0.000001 7 H -0.000007 -0.000009 0.000150 -0.000266 8 H 0.000155 0.000009 -0.001023 0.000453 9 H 0.000151 -0.000267 -0.000007 -0.000009 10 H -0.001028 0.000455 0.000155 0.000008 11 C 0.378745 0.384096 -0.047476 -0.044460 12 C -0.047469 -0.044458 0.378767 0.384096 13 H 0.522402 -0.031890 -0.004778 0.003111 14 H -0.031890 0.504745 0.003111 -0.004787 15 H -0.004778 0.003111 0.522362 -0.031874 16 H 0.003111 -0.004787 -0.031874 0.504715 Mulliken atomic charges: 1 1 C -0.186394 2 C -0.186344 3 C -0.375825 4 C -0.375866 5 H 0.177141 6 H 0.177134 7 H 0.183716 8 H 0.199546 9 H 0.183733 10 H 0.199584 11 C -0.380104 12 C -0.380030 13 H 0.186044 14 H 0.195829 15 H 0.186025 16 H 0.195812 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009253 2 C -0.009210 3 C 0.007437 4 C 0.007451 11 C 0.001769 12 C 0.001807 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.083943 2 C -0.084226 3 C 0.034510 4 C 0.034702 5 H 0.024323 6 H 0.024339 7 H 0.019937 8 H 0.013485 9 H 0.019954 10 H 0.013453 11 C -0.045708 12 C -0.045973 13 H 0.024084 14 H 0.013424 15 H 0.024135 16 H 0.013504 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059620 2 C -0.059887 3 C 0.067933 4 C 0.068109 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.008200 12 C -0.008334 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 614.0784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4396 Y= 0.0000 Z= 0.0075 Tot= 0.4397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3875 YY= -35.3979 ZZ= -36.8616 XY= -0.0063 XZ= -2.9787 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5052 YY= 2.4844 ZZ= 1.0208 XY= -0.0063 XZ= -2.9787 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0510 YYY= -0.0035 ZZZ= 0.1806 XYY= -1.3928 XXY= 0.0034 XXZ= -2.2427 XZZ= -1.0917 YZZ= -0.0014 YYZ= -1.0729 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.0689 YYYY= -306.4763 ZZZZ= -100.9967 XXXY= -0.0344 XXXZ= -19.4790 YYYX= -0.0289 YYYZ= -0.0146 ZZZX= -4.0773 ZZZY= -0.0043 XXYY= -121.4428 XXZZ= -82.1271 YYZZ= -70.7047 XXYZ= -0.0089 YYXZ= -5.0619 ZZXY= -0.0014 N-N= 2.242336119123D+02 E-N=-9.877310966450D+02 KE= 2.311064718932D+02 Exact polarizability: 68.275 -0.009 76.799 -8.473 -0.009 46.837 Approx polarizability: 113.414 -0.010 132.124 -17.294 -0.018 67.347 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 --- -480.8988 -12.1219 -4.7735 -0.0009 -0.0009 -0.0005 Low frequencies --- 21.7386 136.3063 220.7440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.8029261 2.5523654 1.2062950 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 -- -480.8980 136.2705 220.7388 Red. masses -- 8.4909 2.0727 4.1514 Frc consts -- 1.1569 0.0227 0.1192 IR Inten -- 8.4065 0.5744 1.1666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 -0.02 -0.02 0.04 0.11 -0.05 0.06 2 6 0.01 0.07 0.02 0.02 -0.02 -0.04 -0.11 -0.05 -0.06 3 6 0.36 -0.12 0.11 -0.07 0.05 0.06 0.23 -0.14 0.09 4 6 0.36 0.12 0.11 0.07 0.05 -0.06 -0.23 -0.14 -0.09 5 1 -0.07 0.01 -0.08 -0.02 -0.09 0.09 0.23 -0.03 0.13 6 1 -0.07 -0.01 -0.08 0.02 -0.09 -0.09 -0.23 -0.03 -0.13 7 1 0.27 -0.11 0.07 -0.07 0.04 0.14 0.35 -0.15 0.13 8 1 -0.16 0.01 -0.14 -0.09 0.12 0.02 0.02 -0.10 0.00 9 1 0.26 0.11 0.07 0.07 0.04 -0.14 -0.34 -0.15 -0.13 10 1 -0.16 -0.01 -0.14 0.09 0.12 -0.02 -0.02 -0.10 0.00 11 6 -0.39 -0.10 -0.13 -0.08 -0.03 0.17 0.05 0.18 0.09 12 6 -0.39 0.10 -0.13 0.08 -0.03 -0.17 -0.05 0.18 -0.09 13 1 0.06 0.04 0.04 -0.06 -0.28 0.35 0.02 0.08 0.14 14 1 0.10 0.03 0.03 -0.20 0.22 0.30 -0.07 0.27 0.12 15 1 0.06 -0.04 0.04 0.06 -0.28 -0.35 -0.02 0.08 -0.14 16 1 0.10 -0.03 0.03 0.20 0.22 -0.30 0.07 0.27 -0.12 4 5 6 A A A Frequencies -- 282.1800 382.0505 404.7476 Red. masses -- 2.8081 2.5521 2.6235 Frc consts -- 0.1317 0.2195 0.2532 IR Inten -- 0.4723 0.1556 2.3860 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.09 0.09 0.00 -0.06 0.04 0.05 0.06 2 6 0.17 0.00 0.09 0.09 0.00 -0.06 -0.04 0.05 -0.06 3 6 -0.05 -0.03 -0.16 -0.01 0.22 0.04 -0.04 0.03 -0.03 4 6 -0.05 0.03 -0.16 -0.01 -0.22 0.04 0.04 0.04 0.03 5 1 0.39 0.02 0.22 0.14 -0.12 0.06 0.20 0.02 0.19 6 1 0.39 -0.02 0.22 0.14 0.12 0.06 -0.20 0.02 -0.19 7 1 -0.04 -0.03 -0.26 -0.05 0.20 0.34 0.13 0.01 0.07 8 1 -0.15 -0.12 -0.16 0.01 0.47 -0.06 -0.30 0.07 -0.14 9 1 -0.04 0.03 -0.26 -0.05 -0.20 0.34 -0.13 0.02 -0.07 10 1 -0.15 0.12 -0.16 0.01 -0.47 -0.06 0.30 0.08 0.14 11 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.23 -0.08 0.07 12 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 -0.08 -0.07 13 1 -0.01 0.00 0.14 -0.05 0.01 0.00 0.30 -0.02 0.07 14 1 -0.26 0.00 0.05 -0.08 0.01 -0.01 0.33 -0.07 0.09 15 1 -0.01 0.00 0.14 -0.05 -0.01 0.00 -0.30 -0.02 -0.07 16 1 -0.26 0.00 0.05 -0.08 -0.01 -0.01 -0.32 -0.07 -0.09 7 8 9 A A A Frequencies -- 494.3230 614.0158 623.1062 Red. masses -- 2.5998 1.9933 1.0808 Frc consts -- 0.3743 0.4428 0.2472 IR Inten -- 0.1134 0.0689 1.9085 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.13 -0.09 0.11 0.12 -0.01 0.00 0.01 2 6 -0.14 -0.01 -0.13 0.09 0.11 -0.12 -0.02 0.00 0.01 3 6 -0.09 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 4 6 0.09 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 5 1 0.40 -0.04 0.32 -0.19 0.02 0.10 -0.04 0.00 -0.01 6 1 -0.40 -0.05 -0.32 0.19 0.02 -0.10 -0.04 -0.01 -0.01 7 1 0.04 -0.03 -0.08 0.11 -0.04 -0.34 0.01 0.00 0.05 8 1 -0.30 -0.07 -0.15 -0.08 -0.47 0.21 -0.01 0.02 0.01 9 1 -0.04 -0.03 0.08 -0.11 -0.04 0.34 0.01 0.00 0.04 10 1 0.30 -0.07 0.15 0.09 -0.47 -0.21 -0.01 -0.02 0.01 11 6 -0.12 0.03 -0.06 0.00 0.00 0.00 0.02 0.00 -0.05 12 6 0.12 0.03 0.06 0.00 0.00 0.00 0.02 0.00 -0.05 13 1 -0.13 0.06 -0.08 0.03 0.00 0.02 0.45 -0.06 0.24 14 1 -0.08 0.00 -0.08 -0.02 0.00 0.00 -0.47 0.06 -0.09 15 1 0.13 0.06 0.08 -0.02 0.00 -0.02 0.45 0.06 0.24 16 1 0.08 0.00 0.08 0.02 0.00 0.00 -0.47 -0.06 -0.09 10 11 12 A A A Frequencies -- 693.7150 794.7327 838.3366 Red. masses -- 1.2010 1.5231 1.1157 Frc consts -- 0.3405 0.5668 0.4620 IR Inten -- 35.4388 0.5612 1.3280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.13 -0.03 0.06 0.02 0.03 -0.01 2 6 -0.07 0.00 -0.04 -0.13 -0.03 -0.06 0.02 -0.03 -0.01 3 6 0.00 -0.04 -0.01 0.02 0.04 0.01 0.00 -0.01 0.02 4 6 0.00 0.04 -0.01 -0.02 0.04 -0.01 0.00 0.01 0.02 5 1 0.37 -0.04 0.28 -0.11 0.01 -0.13 0.01 0.03 -0.01 6 1 0.37 0.04 0.28 0.11 0.01 0.13 0.01 -0.03 -0.01 7 1 0.35 -0.09 0.28 -0.46 0.10 -0.31 0.29 -0.04 0.06 8 1 -0.19 0.10 -0.14 0.28 -0.10 0.17 0.31 -0.15 0.19 9 1 0.35 0.09 0.28 0.46 0.10 0.31 0.29 0.04 0.06 10 1 -0.19 -0.10 -0.14 -0.28 -0.10 -0.17 0.31 0.15 0.19 11 6 0.02 0.00 0.01 0.03 -0.01 0.01 -0.02 0.04 -0.02 12 6 0.02 0.00 0.01 -0.03 -0.01 -0.01 -0.02 -0.04 -0.02 13 1 0.00 -0.01 0.01 0.09 -0.01 0.04 -0.34 -0.11 -0.10 14 1 0.00 0.00 0.01 0.02 0.01 0.03 -0.33 0.04 -0.08 15 1 0.00 0.01 0.01 -0.09 -0.01 -0.04 -0.34 0.10 -0.10 16 1 0.00 0.00 0.01 -0.02 0.01 -0.03 -0.33 -0.04 -0.08 13 14 15 A A A Frequencies -- 887.1628 943.8909 963.0167 Red. masses -- 1.0315 1.1709 1.5585 Frc consts -- 0.4783 0.6146 0.8516 IR Inten -- 0.8887 6.6118 21.3511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.06 0.09 -0.01 2 6 0.00 0.01 0.00 0.03 0.00 0.01 -0.06 -0.09 -0.01 3 6 0.00 0.00 0.00 0.04 0.00 0.02 0.03 0.11 0.02 4 6 0.00 0.00 0.00 -0.04 0.00 -0.02 0.03 -0.11 0.02 5 1 0.00 -0.01 0.00 0.05 -0.03 0.06 0.19 -0.03 0.24 6 1 0.00 0.01 0.00 -0.05 -0.03 -0.06 0.19 0.03 0.24 7 1 -0.07 0.01 -0.02 -0.28 0.04 -0.17 0.15 0.15 -0.45 8 1 -0.06 0.02 -0.04 -0.30 0.06 -0.14 -0.01 -0.28 0.15 9 1 -0.07 -0.01 -0.02 0.28 0.04 0.17 0.15 -0.15 -0.45 10 1 -0.06 -0.02 -0.04 0.30 0.06 0.14 -0.01 0.28 0.15 11 6 0.01 -0.01 -0.03 0.06 0.01 0.02 -0.02 -0.01 -0.01 12 6 0.01 0.01 -0.03 -0.06 0.01 -0.02 -0.02 0.01 -0.01 13 1 -0.14 -0.43 0.18 -0.31 -0.09 -0.13 0.13 0.02 0.05 14 1 0.06 0.43 0.25 -0.35 -0.10 -0.11 0.11 0.04 0.04 15 1 -0.14 0.43 0.18 0.30 -0.09 0.13 0.13 -0.02 0.05 16 1 0.06 -0.43 0.25 0.35 -0.10 0.11 0.11 -0.04 0.04 16 17 18 A A A Frequencies -- 983.2970 1007.5283 1016.4207 Red. masses -- 1.2750 1.3307 1.1298 Frc consts -- 0.7263 0.7959 0.6877 IR Inten -- 1.5297 2.0719 0.8037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.06 0.05 -0.01 0.06 0.00 0.00 -0.01 2 6 0.01 -0.05 0.06 -0.05 -0.01 -0.06 0.00 0.00 0.01 3 6 -0.02 0.05 -0.06 -0.05 0.00 -0.04 -0.04 0.01 -0.02 4 6 -0.02 -0.05 -0.06 0.05 0.00 0.04 0.04 0.01 0.02 5 1 -0.35 0.10 -0.21 -0.32 0.04 -0.23 0.12 0.00 0.07 6 1 -0.35 -0.10 -0.21 0.33 0.04 0.23 -0.12 0.00 -0.07 7 1 0.48 0.01 0.08 0.28 -0.05 0.18 0.13 -0.01 0.04 8 1 -0.21 0.00 -0.11 0.13 0.00 0.03 0.21 -0.05 0.09 9 1 0.48 0.00 0.08 -0.28 -0.04 -0.18 -0.13 -0.01 -0.04 10 1 -0.21 0.00 -0.11 -0.12 0.00 -0.03 -0.20 -0.05 -0.09 11 6 0.00 0.00 0.01 0.05 0.02 0.03 0.05 0.00 -0.03 12 6 0.00 0.00 0.01 -0.05 0.02 -0.04 -0.05 0.00 0.03 13 1 0.05 0.00 0.03 -0.38 -0.06 -0.17 0.28 -0.06 0.15 14 1 0.10 0.03 0.05 -0.11 -0.07 -0.04 -0.53 0.01 -0.12 15 1 0.05 0.00 0.03 0.38 -0.06 0.17 -0.27 -0.06 -0.15 16 1 0.10 -0.03 0.05 0.12 -0.07 0.05 0.54 0.01 0.13 19 20 21 A A A Frequencies -- 1027.3255 1032.6608 1126.0168 Red. masses -- 1.1949 1.1200 1.5623 Frc consts -- 0.7430 0.7037 1.1671 IR Inten -- 64.6775 6.3297 0.9564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.07 0.09 0.07 2 6 -0.01 -0.02 -0.01 -0.03 0.01 -0.03 -0.07 -0.09 0.07 3 6 0.06 0.02 0.03 0.02 -0.02 0.00 0.06 0.01 -0.06 4 6 0.06 -0.02 0.03 -0.03 -0.02 0.00 0.06 -0.01 -0.06 5 1 -0.09 -0.02 -0.03 -0.34 0.07 -0.26 0.15 0.51 -0.04 6 1 -0.07 0.03 -0.01 0.35 0.07 0.27 0.15 -0.51 -0.04 7 1 -0.10 0.05 -0.16 -0.01 -0.02 0.06 -0.20 0.03 0.07 8 1 -0.45 0.02 -0.17 -0.34 0.10 -0.18 0.23 0.28 -0.11 9 1 -0.11 -0.05 -0.17 0.01 -0.02 -0.05 -0.19 -0.03 0.07 10 1 -0.43 -0.02 -0.16 0.37 0.10 0.19 0.23 -0.28 -0.11 11 6 0.05 0.00 0.02 -0.03 -0.01 -0.04 0.01 0.00 0.00 12 6 0.05 0.00 0.03 0.03 -0.01 0.04 0.01 0.00 0.00 13 1 -0.27 -0.07 -0.12 0.31 0.03 0.14 -0.06 -0.02 -0.02 14 1 -0.32 -0.11 -0.11 -0.12 0.03 -0.03 -0.04 -0.02 -0.02 15 1 -0.29 0.07 -0.12 -0.29 0.03 -0.13 -0.06 0.02 -0.02 16 1 -0.31 0.11 -0.10 0.13 0.03 0.03 -0.04 0.02 -0.01 22 23 24 A A A Frequencies -- 1143.8860 1287.5111 1288.3667 Red. masses -- 1.5417 1.4296 1.9697 Frc consts -- 1.1886 1.3962 1.9263 IR Inten -- 1.5308 0.0304 0.2150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.04 0.02 0.00 -0.02 0.04 0.05 -0.04 2 6 0.01 0.08 -0.04 -0.02 0.00 0.02 0.04 -0.05 -0.04 3 6 -0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.03 0.06 4 6 0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.03 0.05 5 1 0.12 0.32 -0.02 0.06 0.10 -0.06 0.07 0.24 -0.14 6 1 -0.12 0.33 0.02 -0.06 0.10 0.06 0.07 -0.23 -0.14 7 1 -0.38 -0.13 0.32 0.01 0.00 0.01 -0.09 -0.02 0.02 8 1 0.20 0.22 -0.04 -0.04 -0.07 0.05 -0.25 -0.06 -0.02 9 1 0.38 -0.13 -0.33 -0.01 0.00 -0.01 -0.09 0.02 0.02 10 1 -0.20 0.22 0.04 0.05 -0.08 -0.05 -0.25 0.06 -0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.18 0.00 12 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.18 -0.01 13 1 -0.01 -0.01 0.00 0.14 0.44 -0.08 0.10 0.38 -0.04 14 1 -0.01 0.00 0.00 -0.09 -0.45 -0.15 0.03 0.37 0.09 15 1 0.01 0.00 0.00 -0.15 0.45 0.08 0.09 -0.36 -0.04 16 1 0.01 0.00 0.00 0.09 -0.44 0.15 0.03 -0.39 0.10 25 26 27 A A A Frequencies -- 1311.7188 1356.8945 1491.2378 Red. masses -- 1.5463 1.5169 1.2169 Frc consts -- 1.5675 1.6455 1.5943 IR Inten -- 0.1012 0.9825 2.7092 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.08 0.05 0.02 -0.06 0.05 0.06 -0.05 2 6 -0.06 -0.01 0.08 0.05 -0.02 -0.06 -0.05 0.06 0.05 3 6 -0.07 0.00 0.09 -0.06 -0.01 0.07 0.01 0.00 -0.02 4 6 0.07 0.00 -0.09 -0.06 0.01 0.07 -0.01 0.00 0.02 5 1 0.22 0.41 -0.24 0.21 0.44 -0.23 -0.12 -0.35 0.09 6 1 -0.22 0.41 0.24 0.21 -0.44 -0.23 0.12 -0.35 -0.09 7 1 0.04 -0.01 0.04 0.01 -0.02 0.07 -0.21 -0.04 0.39 8 1 -0.25 -0.28 0.15 -0.19 -0.22 0.11 -0.10 -0.35 0.10 9 1 -0.05 -0.01 -0.04 0.01 0.02 0.07 0.21 -0.04 -0.39 10 1 0.25 -0.28 -0.15 -0.19 0.21 0.11 0.10 -0.35 -0.10 11 6 0.02 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 13 1 -0.09 -0.13 0.00 0.04 -0.18 0.07 -0.01 0.00 0.00 14 1 0.02 0.11 0.03 0.06 -0.19 -0.04 -0.01 0.00 0.00 15 1 0.09 -0.13 0.00 0.04 0.18 0.07 0.01 0.00 0.00 16 1 -0.02 0.10 -0.03 0.06 0.19 -0.04 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1516.8050 1529.0069 1579.9191 Red. masses -- 1.9275 1.1085 1.3069 Frc consts -- 2.6128 1.5268 1.9220 IR Inten -- 7.9564 3.1330 3.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.19 -0.02 0.00 0.00 0.00 0.02 0.03 -0.01 2 6 0.04 -0.19 -0.02 0.00 0.00 0.00 0.02 -0.03 -0.01 3 6 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.03 -0.05 0.05 4 6 0.02 0.04 -0.02 0.00 0.00 0.00 -0.03 0.05 0.05 5 1 -0.19 -0.31 0.16 0.00 -0.01 0.00 -0.02 -0.02 -0.01 6 1 -0.19 0.31 0.16 0.00 0.00 0.00 -0.02 0.02 -0.01 7 1 -0.26 -0.07 0.35 0.00 0.00 0.00 0.14 -0.01 -0.32 8 1 -0.07 -0.18 0.02 0.01 0.00 0.00 0.05 0.36 -0.10 9 1 -0.26 0.07 0.35 0.00 0.00 0.00 0.14 0.01 -0.32 10 1 -0.07 0.17 0.02 -0.01 0.00 0.00 0.05 -0.36 -0.10 11 6 -0.02 0.01 -0.01 -0.01 0.07 0.00 -0.02 0.08 -0.01 12 6 -0.02 -0.01 -0.01 0.01 0.07 0.00 -0.02 -0.08 -0.01 13 1 0.03 -0.14 0.12 0.00 -0.39 0.30 0.01 -0.24 0.23 14 1 0.10 -0.14 -0.07 0.17 -0.40 -0.24 0.15 -0.24 -0.17 15 1 0.03 0.14 0.12 0.00 -0.39 -0.30 0.01 0.24 0.23 16 1 0.10 0.14 -0.07 -0.17 -0.41 0.24 0.15 0.24 -0.17 31 32 33 A A A Frequencies -- 1609.6160 1622.4713 3154.4529 Red. masses -- 1.8841 2.1847 1.0800 Frc consts -- 2.8761 3.3884 6.3316 IR Inten -- 2.4616 0.7961 3.0734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.03 0.10 0.10 -0.10 0.03 -0.03 -0.04 2 6 -0.04 0.10 0.03 -0.10 0.10 0.10 -0.03 -0.03 0.04 3 6 0.05 0.07 -0.05 -0.09 -0.09 0.09 0.00 0.02 0.00 4 6 0.05 -0.07 -0.06 0.09 -0.09 -0.09 0.00 0.02 0.00 5 1 0.05 0.09 -0.02 -0.09 -0.38 0.06 -0.33 0.31 0.48 6 1 0.05 -0.09 -0.02 0.09 -0.38 -0.06 0.33 0.31 -0.48 7 1 -0.10 0.05 0.24 0.15 -0.07 -0.33 -0.01 -0.22 -0.03 8 1 -0.07 -0.35 0.07 0.06 0.39 -0.05 -0.02 0.03 0.06 9 1 -0.10 -0.05 0.24 -0.15 -0.07 0.33 0.01 -0.22 0.03 10 1 -0.07 0.35 0.07 -0.06 0.38 0.05 0.02 0.03 -0.06 11 6 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.25 0.24 -0.01 0.00 -0.01 -0.03 0.03 0.05 14 1 0.13 -0.25 -0.21 -0.01 0.00 0.00 0.01 0.02 -0.04 15 1 -0.03 0.25 0.24 0.01 0.00 0.01 0.03 0.03 -0.05 16 1 0.13 0.25 -0.21 0.01 0.00 0.00 -0.01 0.02 0.04 34 35 36 A A A Frequencies -- 3161.1144 3163.3873 3170.0071 Red. masses -- 1.0545 1.0616 1.0614 Frc consts -- 6.2087 6.2593 6.2839 IR Inten -- 1.3673 13.6176 18.0158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 3 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 4 6 -0.01 0.01 0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 5 1 0.07 -0.06 -0.10 0.16 -0.15 -0.24 -0.09 0.08 0.13 6 1 -0.07 -0.06 0.10 0.16 0.15 -0.23 0.09 0.09 -0.14 7 1 -0.01 -0.14 -0.02 0.03 0.50 0.06 0.03 0.50 0.06 8 1 -0.05 0.06 0.13 0.11 -0.13 -0.30 0.13 -0.15 -0.34 9 1 0.01 -0.15 0.02 0.03 -0.51 0.06 -0.03 0.49 -0.06 10 1 0.05 0.06 -0.14 0.11 0.14 -0.30 -0.12 -0.15 0.34 11 6 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 12 6 -0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 13 1 -0.24 0.27 0.42 -0.04 0.05 0.07 -0.09 0.10 0.15 14 1 0.06 0.17 -0.31 0.01 0.03 -0.05 0.02 0.07 -0.13 15 1 0.24 0.27 -0.42 -0.05 -0.06 0.09 0.09 0.10 -0.15 16 1 -0.06 0.17 0.31 0.01 -0.04 -0.07 -0.02 0.07 0.13 37 38 39 A A A Frequencies -- 3174.3769 3179.4176 3237.7272 Red. masses -- 1.0653 1.0856 1.1107 Frc consts -- 6.3247 6.4656 6.8602 IR Inten -- 7.8808 7.7773 0.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.02 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.02 -0.01 5 1 0.08 -0.08 -0.12 -0.29 0.28 0.43 0.01 -0.01 -0.02 6 1 0.08 0.08 -0.12 -0.29 -0.28 0.43 -0.02 -0.01 0.02 7 1 0.00 0.06 0.01 0.01 0.22 0.03 -0.01 -0.14 -0.01 8 1 0.00 0.00 0.00 0.09 -0.11 -0.25 0.05 -0.06 -0.15 9 1 0.00 -0.06 0.01 0.01 -0.22 0.03 0.01 -0.14 0.01 10 1 0.00 0.00 0.00 0.09 0.11 -0.25 -0.06 -0.06 0.15 11 6 -0.02 0.05 0.01 0.00 0.01 0.00 -0.02 -0.01 0.06 12 6 -0.02 -0.05 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.06 13 1 0.24 -0.27 -0.42 0.04 -0.05 -0.07 0.15 -0.18 -0.26 14 1 -0.06 -0.19 0.35 -0.01 -0.04 0.07 0.08 0.29 -0.48 15 1 0.24 0.27 -0.41 0.04 0.05 -0.07 -0.16 -0.19 0.26 16 1 -0.06 0.19 0.35 -0.01 0.04 0.07 -0.08 0.29 0.48 40 41 42 A A A Frequencies -- 3246.9359 3248.5113 3267.4837 Red. masses -- 1.1131 1.1125 1.1155 Frc consts -- 6.9142 6.9171 7.0171 IR Inten -- 6.0943 13.7526 17.9901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 -0.04 0.01 -0.05 -0.05 0.00 0.01 0.01 4 6 0.01 0.06 -0.05 -0.01 -0.04 0.04 0.00 -0.01 0.01 5 1 -0.05 0.04 0.07 -0.04 0.04 0.06 0.01 0.00 -0.01 6 1 -0.06 -0.05 0.08 0.03 0.03 -0.05 0.01 0.00 -0.01 7 1 0.03 0.38 0.03 0.03 0.42 0.04 0.00 -0.05 0.00 8 1 -0.16 0.17 0.43 -0.19 0.21 0.51 0.03 -0.03 -0.08 9 1 0.04 -0.46 0.04 -0.03 0.35 -0.03 0.00 0.05 0.00 10 1 -0.19 -0.21 0.52 0.16 0.17 -0.42 0.03 0.03 -0.07 11 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 12 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 13 1 0.01 -0.02 -0.02 0.06 -0.07 -0.10 0.18 -0.21 -0.30 14 1 0.01 0.04 -0.06 0.02 0.09 -0.16 0.08 0.29 -0.48 15 1 0.03 0.03 -0.04 -0.06 -0.07 0.10 0.18 0.21 -0.30 16 1 0.02 -0.06 -0.09 -0.02 0.09 0.14 0.08 -0.29 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 416.83233 521.15840 797.12134 X 0.99975 -0.00023 -0.02252 Y 0.00023 1.00000 -0.00003 Z 0.02252 0.00002 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20779 0.16619 0.10866 Rotational constants (GHZ): 4.32966 3.46294 2.26407 1 imaginary frequencies ignored. Zero-point vibrational energy 372112.7 (Joules/Mol) 88.93707 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 196.06 317.59 405.99 549.68 582.34 (Kelvin) 711.22 883.43 896.51 998.10 1143.44 1206.18 1276.43 1358.05 1385.56 1414.74 1449.61 1462.40 1478.09 1485.77 1620.08 1645.79 1852.44 1853.67 1887.27 1952.27 2145.56 2182.34 2199.90 2273.15 2315.88 2334.37 4538.55 4548.13 4551.40 4560.93 4567.21 4574.47 4658.36 4671.61 4673.88 4701.17 Zero-point correction= 0.141730 (Hartree/Particle) Thermal correction to Energy= 0.148056 Thermal correction to Enthalpy= 0.149000 Thermal correction to Gibbs Free Energy= 0.112232 Sum of electronic and zero-point Energies= -233.132997 Sum of electronic and thermal Energies= -233.126672 Sum of electronic and thermal Enthalpies= -233.125727 Sum of electronic and thermal Free Energies= -233.162496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.907 24.345 77.386 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.651 Vibrational 91.129 18.384 11.605 Vibration 1 0.614 1.917 2.856 Vibration 2 0.647 1.810 1.953 Vibration 3 0.681 1.707 1.520 Vibration 4 0.752 1.508 1.031 Vibration 5 0.770 1.460 0.945 Vibration 6 0.850 1.263 0.672 Vibration 7 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.238331D-51 -51.622820 -118.865936 Total V=0 0.370190D+14 13.568425 31.242453 Vib (Bot) 0.547404D-64 -64.261692 -147.968013 Vib (Bot) 1 0.149363D+01 0.174243 0.401209 Vib (Bot) 2 0.895821D+00 -0.047779 -0.110015 Vib (Bot) 3 0.680559D+00 -0.167134 -0.384841 Vib (Bot) 4 0.472571D+00 -0.325533 -0.749567 Vib (Bot) 5 0.438829D+00 -0.357705 -0.823646 Vib (Bot) 6 0.334153D+00 -0.476055 -1.096157 Vib (Bot) 7 0.239674D+00 -0.620379 -1.428477 Vib (V=0) 0.850263D+01 0.929553 2.140376 Vib (V=0) 1 0.207510D+01 0.317038 0.730008 Vib (V=0) 2 0.152591D+01 0.183529 0.422592 Vib (V=0) 3 0.134449D+01 0.128557 0.296013 Vib (V=0) 4 0.118799D+01 0.074811 0.172259 Vib (V=0) 5 0.116526D+01 0.066423 0.152944 Vib (V=0) 6 0.110138D+01 0.041937 0.096564 Vib (V=0) 7 0.105448D+01 0.023037 0.053044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.148962D+06 5.173074 11.911444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031523 0.000067728 -0.000016689 2 6 -0.000006072 -0.000026634 0.000026067 3 6 -0.000045062 -0.000034030 0.000003468 4 6 0.000006248 -0.000015427 -0.000019368 5 1 -0.000000800 0.000001847 0.000000002 6 1 -0.000005441 -0.000000056 0.000002795 7 1 0.000001073 -0.000002909 -0.000000702 8 1 -0.000013757 0.000009736 0.000007621 9 1 0.000001336 -0.000003799 0.000004728 10 1 0.000007843 0.000006787 -0.000012549 11 6 -0.000046971 0.000012243 0.000011156 12 6 0.000036763 -0.000021202 0.000020782 13 1 0.000005715 -0.000001652 0.000008655 14 1 0.000028538 0.000005669 -0.000029912 15 1 -0.000001075 -0.000004773 -0.000003154 16 1 0.000000137 0.000006474 -0.000002899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067728 RMS 0.000019624 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. Eigenvalues --- -0.09176 0.00146 0.00701 0.00739 0.01201 Eigenvalues --- 0.01373 0.01955 0.02088 0.02728 0.03073 Eigenvalues --- 0.03281 0.03423 0.03561 0.04242 0.05738 Eigenvalues --- 0.06250 0.07146 0.07850 0.08833 0.09477 Eigenvalues --- 0.12028 0.13947 0.14712 0.14837 0.15790 Eigenvalues --- 0.16309 0.17868 0.23726 0.25501 0.30219 Eigenvalues --- 0.39984 0.52497 0.57384 0.72686 0.78020 Eigenvalues --- 0.88125 0.91802 1.00128 1.03925 1.06617 Eigenvalues --- 1.22651 1.25678 Eigenvalue 1 is -9.18D-02 should be greater than 0.000000 Eigenvector: X11 X12 X3 X4 Z11 1 -0.47022 -0.47019 0.41323 0.41322 -0.15211 Z12 Z4 Z3 Y4 Y3 1 -0.15204 0.13981 0.13973 0.12155 -0.12076 Angle between quadratic step and forces= 68.75 degrees. Linear search not attempted -- first point. TrRot= -0.000015 0.000006 0.000008 0.000003 0.000006 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.47753 0.00003 0.00000 -0.00009 -0.00010 2.47743 Y1 -1.33289 0.00007 0.00000 0.00018 0.00020 -1.33269 Z1 -0.56561 -0.00002 0.00000 0.00002 0.00001 -0.56560 X2 2.47492 -0.00001 0.00000 0.00014 0.00011 2.47503 Y2 1.33715 -0.00003 0.00000 0.00002 0.00004 1.33719 Z2 -0.56552 0.00003 0.00000 0.00005 0.00004 -0.56548 X3 0.87265 -0.00005 0.00000 -0.00066 -0.00065 0.87200 Y3 -2.71383 -0.00003 0.00000 0.00021 0.00023 -2.71361 Z3 0.94561 0.00000 0.00000 -0.00023 -0.00023 0.94539 X4 0.86690 0.00001 0.00000 0.00029 0.00027 0.86717 Y4 2.71483 -0.00002 0.00000 0.00025 0.00026 2.71509 Z4 0.94572 -0.00002 0.00000 -0.00005 -0.00005 0.94567 X5 3.48684 0.00000 0.00000 -0.00015 -0.00016 3.48668 Y5 -2.29026 0.00000 0.00000 0.00010 0.00013 -2.29013 Z5 -2.07707 0.00000 0.00000 0.00003 0.00002 -2.07706 X6 3.48239 -0.00001 0.00000 0.00017 0.00013 3.48253 Y6 2.29661 0.00000 0.00000 -0.00006 -0.00003 2.29658 Z6 -2.07688 0.00000 0.00000 0.00002 0.00001 -2.07687 X7 0.74883 0.00000 0.00000 -0.00049 -0.00048 0.74836 Y7 -4.75174 0.00000 0.00000 0.00019 0.00020 -4.75154 Z7 0.74197 0.00000 0.00000 -0.00021 -0.00021 0.74176 X8 0.24429 -0.00001 0.00000 -0.00047 -0.00046 0.24384 Y8 -1.98041 0.00001 0.00000 0.00018 0.00019 -1.98022 Z8 2.75009 0.00001 0.00000 -0.00011 -0.00010 2.74999 X9 0.73929 0.00000 0.00000 0.00061 0.00057 0.73986 Y9 4.75254 0.00000 0.00000 0.00027 0.00028 4.75282 Z9 0.74224 0.00000 0.00000 -0.00004 -0.00003 0.74221 X10 0.24014 0.00001 0.00000 0.00022 0.00021 0.24036 Y10 1.98006 0.00001 0.00000 0.00039 0.00040 1.98045 Z10 2.75030 -0.00001 0.00000 -0.00007 -0.00006 2.75023 X11 -2.98751 -0.00005 0.00000 -0.00030 -0.00033 -2.98784 Y11 1.30039 0.00001 0.00000 -0.00025 -0.00026 1.30013 Z11 -0.43316 0.00001 0.00000 0.00012 0.00014 -0.43302 X12 -2.98590 0.00004 0.00000 0.00045 0.00044 -2.98546 Y12 -1.30503 -0.00002 0.00000 -0.00036 -0.00037 -1.30541 Z12 -0.43349 0.00002 0.00000 0.00020 0.00022 -0.43327 X13 -3.90068 0.00001 0.00000 -0.00016 -0.00018 -3.90086 Y13 2.33642 0.00000 0.00000 -0.00028 -0.00030 2.33611 Z13 1.08317 0.00001 0.00000 0.00022 0.00025 1.08342 X14 -2.73013 0.00003 0.00000 0.00032 0.00028 -2.72985 Y14 2.33538 0.00001 0.00000 -0.00032 -0.00033 2.33505 Z14 -2.17892 -0.00003 0.00000 0.00008 0.00011 -2.17881 X15 -3.89674 0.00000 0.00000 0.00011 0.00012 -3.89662 Y15 -2.34277 0.00000 0.00000 -0.00057 -0.00059 -2.34336 Z15 1.08304 0.00000 0.00000 -0.00013 -0.00010 1.08294 X16 -2.72573 0.00000 0.00000 0.00023 0.00021 -2.72552 Y16 -2.33949 0.00001 0.00000 -0.00001 -0.00002 -2.33951 Z16 -2.17923 0.00000 0.00000 -0.00005 -0.00003 -2.17926 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-5.105399D-08 Optimization completed. -- Stationary point found. 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 17 13:12:29 2010.