Entering Link 1 = C:\G09W\l1.exe PID= 3020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=H:\New folder\part 2\vibs\NCH3CH2OH_FREQ.chk ------------------------------------------ # freq rb3lyp/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=-5,116=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; ---------------------------- N(CH3)3(CH2OH)+ optimisation ---------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.46443 0.35938 -1.46398 H 0.43948 -0.00275 -1.95093 H -1.34992 -0.10073 -1.90258 H -0.52632 1.44478 -1.54949 C -0.40142 -1.50741 0.14072 H 0.45602 -1.90954 -0.39686 H -0.34555 -1.76502 1.19967 H -1.32403 -1.90209 -0.28505 C -1.57108 0.58167 0.73332 H -1.52072 0.29117 1.78352 H -1.53782 1.66816 0.64297 H -2.493 0.2045 0.29031 C 0.90495 0.57485 0.60297 H 0.82869 1.65414 0.44949 H 0.87329 0.33977 1.67103 N -0.40031 -0.00986 -0.0021 H 2.45715 -0.59258 0.45958 O 2.00459 0.08603 -0.05939 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 -0.464431 0.359375 -1.463982 2 1 0 0.439483 -0.002753 -1.950931 3 1 0 -1.349920 -0.100729 -1.902583 4 1 0 -0.526321 1.444782 -1.549485 5 6 0 -0.401417 -1.507411 0.140716 6 1 0 0.456022 -1.909541 -0.396861 7 1 0 -0.345548 -1.765017 1.199670 8 1 0 -1.324026 -1.902093 -0.285049 9 6 0 -1.571075 0.581670 0.733324 10 1 0 -1.520721 0.291170 1.783515 11 1 0 -1.537815 1.668163 0.642971 12 1 0 -2.493002 0.204502 0.290306 13 6 0 0.904948 0.574853 0.602967 14 1 0 0.828685 1.654142 0.449493 15 1 0 0.873286 0.339767 1.671028 16 7 0 -0.400306 -0.009856 -0.002099 17 1 0 2.457151 -0.592581 0.459577 18 8 0 2.004590 0.086033 -0.059388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088722 0.000000 3 H 1.090026 1.792735 0.000000 4 H 1.090527 1.785859 1.786504 0.000000 5 C 2.462502 2.710368 2.655839 3.404089 0.000000 6 H 2.670948 2.459928 2.966551 3.680356 1.088990 7 H 3.409137 3.694338 3.660955 4.230052 1.091268 8 H 2.691287 3.081009 2.421157 3.665611 1.090072 9 C 2.470269 3.404279 2.731773 2.654749 2.466484 10 H 3.415646 4.227869 3.710805 3.664497 2.680769 11 H 2.702652 3.664696 3.105500 2.424847 3.409975 12 H 2.686375 3.696697 2.491699 2.964955 2.706982 13 C 2.488756 2.659451 3.437822 2.727335 2.501217 14 H 2.647632 2.942586 3.654881 2.424002 3.406451 15 H 3.408542 3.663890 4.231711 3.681258 2.716393 16 N 1.509154 2.122084 2.126468 2.127500 1.504350 17 H 3.625181 3.198348 4.507273 4.133798 3.018277 18 O 2.853711 2.456701 3.832099 3.236062 2.892745 6 7 8 9 10 6 H 0.000000 7 H 1.792293 0.000000 8 H 1.783572 1.783424 0.000000 9 C 3.404787 2.688184 2.695774 0.000000 10 H 3.674872 2.439224 3.021266 1.090792 0.000000 11 H 4.225707 3.676702 3.695085 1.090751 1.788083 12 H 3.692982 3.052459 2.476950 1.090170 1.783960 13 C 2.715401 2.719336 3.448501 2.479461 2.712571 14 H 3.681716 3.692186 4.221436 2.643786 3.026056 15 H 3.083774 2.477469 3.698696 2.629203 2.397141 16 N 2.120834 2.127872 2.124589 1.503812 2.129405 17 H 2.544089 3.126894 4.070207 4.204808 4.284541 18 O 2.548385 3.245730 3.883716 3.695866 3.983239 11 12 13 14 15 11 H 0.000000 12 H 1.782991 0.000000 13 C 2.676568 3.432343 0.000000 14 H 2.374437 3.627727 1.092811 0.000000 15 H 2.938528 3.640959 1.094085 1.794915 0.000000 16 N 2.127390 2.123871 1.552958 2.117367 2.131578 17 H 4.593947 5.016773 1.947510 2.774845 2.201253 18 O 3.942725 4.512721 1.373634 2.025013 2.082923 16 17 18 16 N 0.000000 17 H 2.952588 0.000000 18 O 2.407489 0.966775 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.464431 -0.359375 1.463982 2 1 0 0.439483 0.002753 1.950931 3 1 0 -1.349920 0.100729 1.902583 4 1 0 -0.526320 -1.444782 1.549485 5 6 0 -0.401418 1.507411 -0.140716 6 1 0 0.456021 1.909541 0.396861 7 1 0 -0.345549 1.765017 -1.199670 8 1 0 -1.324027 1.902093 0.285049 9 6 0 -1.571075 -0.581671 -0.733324 10 1 0 -1.520721 -0.291171 -1.783515 11 1 0 -1.537814 -1.668164 -0.642971 12 1 0 -2.493002 -0.204503 -0.290306 13 6 0 0.904948 -0.574852 -0.602967 14 1 0 0.828686 -1.654142 -0.449493 15 1 0 0.873286 -0.339767 -1.671028 16 7 0 -0.400306 0.009856 0.002099 17 1 0 2.457151 0.592582 -0.459577 18 8 0 2.004590 -0.086032 0.059388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525683 2.6804286 2.6735543 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9021051518 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394714383 A.U. after 12 cycles Convg = 0.6046D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.35D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.85D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.42D-08 1.52D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 7.01D-12 3.35D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.25D-15 6.99D-09. Inverted reduced A of dimension 287 with in-core refinement. Isotropic polarizability for W= 0.000000 51.36 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40416 -1.24405 -1.17539 -0.92492 -0.91948 Alpha occ. eigenvalues -- -0.90386 -0.80328 -0.73459 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63566 -0.60343 -0.59482 -0.58363 Alpha occ. eigenvalues -- -0.57759 -0.57475 -0.57240 -0.52932 -0.48763 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06802 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05044 -0.02873 -0.02501 -0.01878 -0.01202 Alpha virt. eigenvalues -- 0.00027 0.00604 0.01059 0.02301 0.03740 Alpha virt. eigenvalues -- 0.04675 0.07485 0.29050 0.29680 0.30070 Alpha virt. eigenvalues -- 0.31335 0.33229 0.37271 0.42204 0.43048 Alpha virt. eigenvalues -- 0.46487 0.53804 0.54803 0.56261 0.58424 Alpha virt. eigenvalues -- 0.59623 0.62393 0.64453 0.66460 0.66786 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70824 0.72209 0.73163 Alpha virt. eigenvalues -- 0.74012 0.74220 0.75658 0.77510 0.78096 Alpha virt. eigenvalues -- 0.83388 0.89924 0.99104 1.03814 1.06058 Alpha virt. eigenvalues -- 1.19272 1.26012 1.26811 1.27809 1.30647 Alpha virt. eigenvalues -- 1.31471 1.42937 1.43196 1.55162 1.60230 Alpha virt. eigenvalues -- 1.60795 1.62956 1.63718 1.64986 1.65631 Alpha virt. eigenvalues -- 1.68965 1.69920 1.72332 1.82408 1.82531 Alpha virt. eigenvalues -- 1.83679 1.85789 1.86331 1.87876 1.89290 Alpha virt. eigenvalues -- 1.90832 1.91280 1.91713 1.93144 1.93508 Alpha virt. eigenvalues -- 2.05323 2.11106 2.11946 2.14354 2.20435 Alpha virt. eigenvalues -- 2.22426 2.23109 2.27107 2.39899 2.40664 Alpha virt. eigenvalues -- 2.41753 2.44849 2.45110 2.46136 2.47687 Alpha virt. eigenvalues -- 2.48935 2.50536 2.53002 2.63701 2.66914 Alpha virt. eigenvalues -- 2.68459 2.70211 2.73446 2.74430 2.74805 Alpha virt. eigenvalues -- 2.76838 2.81849 2.97621 3.03962 3.04957 Alpha virt. eigenvalues -- 3.06837 3.21017 3.22192 3.22353 3.23887 Alpha virt. eigenvalues -- 3.25587 3.28285 3.31122 3.33357 3.79778 Alpha virt. eigenvalues -- 3.98783 4.31196 4.33469 4.34009 4.34744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938384 0.389108 0.391130 0.389073 -0.046617 -0.002797 2 H 0.389108 0.473926 -0.022298 -0.021537 -0.002999 0.003207 3 H 0.391130 -0.022298 0.505052 -0.024014 -0.003237 -0.000543 4 H 0.389073 -0.021537 -0.024014 0.506226 0.003875 0.000042 5 C -0.046617 -0.002999 -0.003237 0.003875 4.942823 0.386642 6 H -0.002797 0.003207 -0.000543 0.000042 0.386642 0.498294 7 H 0.003935 0.000012 0.000050 -0.000202 0.387531 -0.023886 8 H -0.003375 -0.000305 0.003400 0.000018 0.392146 -0.021881 9 C -0.043568 0.003707 -0.003261 -0.002737 -0.042080 0.004098 10 H 0.003941 -0.000182 -0.000010 0.000044 -0.003073 0.000034 11 H -0.003447 0.000018 -0.000321 0.003279 0.004069 -0.000187 12 H -0.002416 0.000005 0.003074 -0.000519 -0.003457 -0.000053 13 C -0.039814 -0.005830 0.003543 -0.002214 -0.033154 -0.003733 14 H -0.004790 -0.000244 -0.000042 0.003707 0.004593 0.000225 15 H 0.004335 0.000341 -0.000158 -0.000023 -0.005385 0.000185 16 N 0.234249 -0.028648 -0.029299 -0.030295 0.225089 -0.032511 17 H 0.000029 -0.000291 -0.000005 0.000003 0.001965 0.000199 18 O -0.004553 0.011085 0.000072 -0.000236 -0.000076 0.010576 7 8 9 10 11 12 1 C 0.003935 -0.003375 -0.043568 0.003941 -0.003447 -0.002416 2 H 0.000012 -0.000305 0.003707 -0.000182 0.000018 0.000005 3 H 0.000050 0.003400 -0.003261 -0.000010 -0.000321 0.003074 4 H -0.000202 0.000018 -0.002737 0.000044 0.003279 -0.000519 5 C 0.387531 0.392146 -0.042080 -0.003073 0.004069 -0.003457 6 H -0.023886 -0.021881 0.004098 0.000034 -0.000187 -0.000053 7 H 0.514720 -0.023201 -0.003142 0.003250 0.000003 -0.000344 8 H -0.023201 0.493679 -0.002652 -0.000385 0.000011 0.002958 9 C -0.003142 -0.002652 4.920430 0.389125 0.389737 0.391290 10 H 0.003250 -0.000385 0.389125 0.506252 -0.023630 -0.023209 11 H 0.000003 0.000011 0.389737 -0.023630 0.501422 -0.023150 12 H -0.000344 0.002958 0.391290 -0.023209 -0.023150 0.496925 13 C -0.002095 0.003676 -0.035602 -0.003344 -0.002570 0.002800 14 H -0.000034 -0.000144 -0.000476 -0.000401 0.004613 -0.000247 15 H 0.003608 -0.000040 0.000299 0.003958 -0.000727 -0.000069 16 N -0.030448 -0.028495 0.232394 -0.029731 -0.029905 -0.027533 17 H -0.000044 -0.000018 -0.000082 -0.000013 0.000004 0.000003 18 O -0.000481 0.000203 0.002111 0.000027 0.000045 -0.000081 13 14 15 16 17 18 1 C -0.039814 -0.004790 0.004335 0.234249 0.000029 -0.004553 2 H -0.005830 -0.000244 0.000341 -0.028648 -0.000291 0.011085 3 H 0.003543 -0.000042 -0.000158 -0.029299 -0.000005 0.000072 4 H -0.002214 0.003707 -0.000023 -0.030295 0.000003 -0.000236 5 C -0.033154 0.004593 -0.005385 0.225089 0.001965 -0.000076 6 H -0.003733 0.000225 0.000185 -0.032511 0.000199 0.010576 7 H -0.002095 -0.000034 0.003608 -0.030448 -0.000044 -0.000481 8 H 0.003676 -0.000144 -0.000040 -0.028495 -0.000018 0.000203 9 C -0.035602 -0.000476 0.000299 0.232394 -0.000082 0.002111 10 H -0.003344 -0.000401 0.003958 -0.029731 -0.000013 0.000027 11 H -0.002570 0.004613 -0.000727 -0.029905 0.000004 0.000045 12 H 0.002800 -0.000247 -0.000069 -0.027533 0.000003 -0.000081 13 C 4.733985 0.402657 0.386321 0.165931 -0.025475 0.274764 14 H 0.402657 0.530584 -0.033466 -0.048982 0.005453 -0.037708 15 H 0.386321 -0.033466 0.556242 -0.039463 -0.011220 -0.025092 16 N 0.165931 -0.048982 -0.039463 6.962690 0.000485 -0.062547 17 H -0.025475 0.005453 -0.011220 0.000485 0.376985 0.297584 18 O 0.274764 -0.037708 -0.025092 -0.062547 0.297584 8.022584 Mulliken atomic charges: 1 1 C -0.202804 2 H 0.200923 3 H 0.176867 4 H 0.175508 5 C -0.208656 6 H 0.182087 7 H 0.170767 8 H 0.184407 9 C -0.199591 10 H 0.177347 11 H 0.180736 12 H 0.184021 13 C 0.180154 14 H 0.174702 15 H 0.160353 16 N -0.402980 17 H 0.354438 18 O -0.488278 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350493 5 C 0.328605 9 C 0.342513 13 C 0.515209 16 N -0.402980 18 O -0.133840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.172407 2 H 0.076191 3 H 0.048868 4 H 0.047131 5 C 0.166066 6 H 0.061173 7 H 0.040973 8 H 0.055018 9 C 0.181487 10 H 0.046052 11 H 0.050265 12 H 0.053749 13 C 0.702369 14 H 0.009788 15 H -0.001537 16 N -0.445212 17 H 0.311763 18 O -0.576549 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344596 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.323230 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.331553 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.710619 14 H 0.000000 15 H 0.000000 16 N -0.445212 17 H 0.000000 18 O -0.264786 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 608.4952 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4704 Y= 0.7691 Z= -1.3436 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4120 YY= -30.0561 ZZ= -30.4708 XY= 2.7860 XZ= -3.0822 YZ= -0.3266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2343 YY= -0.4098 ZZ= -0.8245 XY= 2.7860 XZ= -3.0822 YZ= -0.3266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8456 YYY= 1.2025 ZZZ= 0.5360 XYY= 1.6286 XXY= 7.6413 XXZ= -7.9529 XZZ= 0.8312 YZZ= -0.3275 YYZ= -0.6427 XYZ= -1.4905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2239 YYYY= -175.2683 ZZZZ= -175.8055 XXXY= 22.6752 XXXZ= -16.5231 YYYX= 1.2911 YYYZ= -1.1524 ZZZX= -2.0141 ZZZY= -3.1568 XXYY= -82.0417 XXZZ= -82.7208 YYZZ= -62.6754 XXYZ= 1.0087 YYXZ= -1.2616 ZZXY= 1.6025 N-N= 2.849021051518D+02 E-N=-1.231890564617D+03 KE= 2.866399864122D+02 Exact polarizability: 53.747 1.465 50.337 -0.286 -0.357 49.994 Approx polarizability: 71.850 1.926 68.315 0.475 -0.625 68.213 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 --- -11.8112 0.0009 0.0009 0.0013 8.1668 14.2920 Low frequencies --- 133.9649 214.0310 255.7114 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 -- 133.9601 214.0122 255.7034 Red. masses -- 2.1259 1.1414 2.2889 Frc consts -- 0.0225 0.0308 0.0882 IR Inten -- 5.2453 4.2129 27.4834 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 -0.03 -0.03 -0.03 0.00 0.10 -0.06 -0.05 2 1 0.02 0.23 -0.03 -0.17 0.20 0.09 0.15 -0.11 -0.11 3 1 0.00 -0.16 -0.03 -0.20 -0.26 -0.08 0.15 -0.04 0.02 4 1 0.34 0.02 -0.02 0.24 -0.04 0.00 0.05 -0.06 -0.09 5 6 -0.10 0.04 -0.04 0.05 -0.01 0.02 0.10 -0.03 -0.08 6 1 -0.01 0.08 -0.21 0.21 -0.08 -0.20 0.30 -0.12 -0.34 7 1 -0.33 0.04 -0.05 -0.22 0.00 0.01 -0.18 -0.07 -0.10 8 1 -0.03 0.00 0.16 0.18 0.04 0.27 0.26 0.06 0.18 9 6 0.00 -0.04 0.04 0.00 0.02 -0.01 -0.08 0.03 0.04 10 1 0.04 -0.21 -0.01 0.22 -0.28 -0.08 -0.31 0.27 0.09 11 1 -0.05 -0.02 0.22 -0.23 0.04 0.29 0.02 0.01 -0.21 12 1 0.00 0.07 -0.05 0.00 0.33 -0.26 -0.02 -0.14 0.31 13 6 0.00 0.10 -0.09 0.00 -0.02 0.02 -0.01 -0.01 0.00 14 1 -0.09 0.07 -0.37 0.02 -0.02 0.07 0.03 -0.02 -0.01 15 1 0.10 0.38 -0.03 -0.02 -0.08 0.01 0.09 -0.02 -0.01 16 7 0.00 0.04 -0.03 0.00 -0.01 0.01 0.01 -0.03 -0.05 17 1 0.10 -0.08 0.32 0.03 -0.06 -0.14 0.19 -0.25 -0.06 18 8 -0.01 -0.16 0.12 -0.01 0.06 -0.03 -0.13 0.12 0.14 4 5 6 A A A Frequencies -- 268.3538 287.6413 342.8945 Red. masses -- 1.1400 1.1413 1.5577 Frc consts -- 0.0484 0.0556 0.1079 IR Inten -- 0.2022 0.0135 50.7648 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.01 0.04 -0.02 -0.01 -0.10 -0.04 -0.01 2 1 0.22 -0.34 -0.12 -0.12 0.28 0.05 -0.14 -0.05 0.08 3 1 0.25 0.24 0.11 -0.15 -0.33 -0.07 -0.14 -0.06 -0.07 4 1 -0.30 -0.02 -0.04 0.41 -0.05 -0.02 -0.10 -0.04 -0.04 5 6 0.01 -0.02 -0.02 0.05 -0.01 -0.02 0.06 -0.04 -0.07 6 1 -0.07 -0.01 0.11 -0.18 0.02 0.31 0.14 -0.05 -0.20 7 1 0.17 -0.02 -0.01 0.48 -0.03 -0.01 -0.06 -0.11 -0.10 8 1 -0.05 -0.02 -0.16 -0.14 -0.02 -0.42 0.14 0.07 0.02 9 6 -0.03 0.01 0.02 -0.04 0.03 0.04 -0.08 0.02 0.08 10 1 0.15 -0.31 -0.06 -0.06 0.01 0.03 -0.20 0.06 0.09 11 1 -0.27 0.03 0.34 -0.09 0.03 0.05 -0.08 0.02 0.03 12 1 -0.01 0.34 -0.20 -0.01 0.07 0.07 -0.02 0.01 0.20 13 6 0.01 0.02 -0.02 -0.01 0.00 -0.01 0.07 0.04 -0.02 14 1 0.04 0.01 -0.07 0.01 -0.01 -0.03 0.14 0.04 -0.07 15 1 0.03 0.07 -0.01 0.00 0.01 -0.01 0.03 0.12 0.00 16 7 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.01 17 1 -0.06 0.11 0.10 -0.03 0.02 0.03 -0.38 0.59 0.37 18 8 -0.03 0.03 0.04 -0.04 0.02 0.02 0.08 -0.01 -0.01 7 8 9 A A A Frequencies -- 357.1977 394.1122 435.2707 Red. masses -- 2.2120 1.6567 2.5021 Frc consts -- 0.1663 0.1516 0.2793 IR Inten -- 4.4251 28.7678 3.5154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.05 0.02 -0.10 -0.09 -0.04 -0.02 0.15 -0.11 2 1 -0.14 0.00 0.09 -0.13 -0.20 0.11 -0.05 0.25 -0.14 3 1 -0.13 0.14 -0.10 -0.12 -0.08 -0.08 -0.03 0.24 -0.23 4 1 -0.22 0.06 0.06 -0.19 -0.09 -0.17 -0.03 0.17 0.11 5 6 0.17 0.01 0.05 -0.07 0.04 -0.06 -0.02 -0.04 0.17 6 1 0.20 -0.17 0.13 -0.12 0.14 -0.04 -0.06 -0.16 0.31 7 1 0.29 0.04 0.07 -0.02 -0.03 -0.07 -0.01 0.27 0.24 8 1 0.20 0.13 0.01 -0.14 -0.02 -0.14 -0.04 -0.19 0.27 9 6 0.05 -0.16 0.05 -0.03 0.02 0.11 -0.13 -0.03 0.03 10 1 0.00 -0.24 0.03 -0.13 -0.05 0.08 -0.29 -0.08 0.01 11 1 0.21 -0.15 0.14 -0.07 0.03 0.18 -0.19 -0.03 0.09 12 1 0.01 -0.26 0.04 0.04 0.09 0.18 -0.03 0.06 0.18 13 6 -0.05 0.10 -0.11 0.06 0.03 0.01 0.12 -0.07 -0.04 14 1 -0.04 0.06 -0.35 -0.01 0.03 -0.02 0.13 -0.06 0.04 15 1 -0.07 0.33 -0.06 0.07 0.04 0.01 0.20 -0.14 -0.06 16 7 0.00 0.00 0.01 0.03 0.03 0.00 0.01 -0.06 -0.13 17 1 0.17 -0.19 -0.07 0.49 -0.50 -0.31 0.09 -0.02 0.01 18 8 -0.07 0.02 -0.01 0.09 0.01 0.00 0.05 0.02 0.03 10 11 12 A A A Frequencies -- 450.2829 551.7023 736.5222 Red. masses -- 2.1370 3.0410 4.1955 Frc consts -- 0.2553 0.5453 1.3409 IR Inten -- 6.6112 2.4616 22.0982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.14 -0.05 0.01 -0.04 -0.02 -0.07 0.26 2 1 -0.04 0.16 0.09 -0.16 -0.05 0.19 -0.02 -0.06 0.26 3 1 -0.03 0.18 0.01 -0.13 0.09 -0.29 -0.03 -0.07 0.24 4 1 -0.04 0.08 0.33 -0.20 0.02 -0.04 -0.03 -0.07 0.23 5 6 -0.03 -0.17 -0.02 -0.06 -0.01 0.01 -0.01 0.26 -0.03 6 1 -0.06 -0.07 -0.06 -0.15 0.22 -0.02 -0.01 0.26 -0.02 7 1 -0.04 -0.25 -0.04 -0.22 0.03 0.01 -0.01 0.24 -0.03 8 1 -0.06 -0.18 -0.07 -0.15 -0.30 0.07 -0.02 0.25 -0.03 9 6 -0.02 0.10 -0.06 0.20 0.10 0.13 -0.09 -0.05 -0.06 10 1 0.10 0.29 -0.01 0.10 0.08 0.12 -0.03 -0.06 -0.06 11 1 -0.21 0.08 -0.25 0.12 0.10 0.12 -0.02 -0.05 -0.07 12 1 0.02 0.20 -0.07 0.26 0.15 0.20 -0.17 -0.12 -0.15 13 6 0.04 0.05 -0.08 -0.02 -0.11 -0.10 0.22 -0.19 -0.21 14 1 0.10 0.00 -0.35 0.01 -0.11 -0.07 0.22 -0.18 -0.14 15 1 -0.02 0.32 -0.02 0.00 -0.15 -0.11 0.26 -0.17 -0.21 16 7 0.02 -0.12 0.06 0.20 -0.02 -0.02 -0.03 0.01 0.01 17 1 0.23 -0.19 -0.10 -0.28 0.18 0.14 0.04 0.01 0.10 18 8 0.01 0.03 0.00 -0.18 0.01 0.00 -0.07 0.03 0.02 13 14 15 A A A Frequencies -- 837.4159 932.1586 982.7479 Red. masses -- 3.2789 2.4708 2.3454 Frc consts -- 1.3547 1.2649 1.3346 IR Inten -- 95.8395 22.7496 11.6710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.12 0.00 0.02 -0.19 -0.05 -0.07 0.06 2 1 0.07 0.03 -0.29 -0.01 0.08 -0.20 0.08 0.16 -0.34 3 1 0.06 -0.09 0.22 0.04 0.08 -0.17 0.07 0.06 0.16 4 1 0.09 0.03 -0.21 0.00 0.04 0.04 0.10 -0.05 0.36 5 6 -0.04 -0.13 0.03 0.01 0.18 0.02 -0.05 0.10 -0.06 6 1 0.06 -0.29 -0.02 0.01 0.29 -0.07 0.06 -0.37 0.10 7 1 0.10 -0.26 0.00 -0.03 -0.09 -0.05 0.12 0.36 0.01 8 1 0.07 0.25 -0.07 -0.04 0.16 -0.06 0.06 0.20 0.09 9 6 0.12 0.10 0.12 -0.02 -0.04 0.03 0.17 0.05 0.07 10 1 0.32 0.06 0.12 0.24 0.18 0.11 -0.06 0.07 0.06 11 1 0.32 0.10 0.09 -0.20 -0.07 -0.21 -0.09 0.04 0.04 12 1 -0.13 -0.15 -0.18 -0.04 0.04 -0.09 0.30 0.19 0.22 13 6 0.17 -0.09 -0.11 0.01 -0.09 0.05 -0.05 0.01 0.03 14 1 0.06 -0.06 0.01 0.16 -0.17 -0.39 0.03 -0.01 -0.07 15 1 0.10 -0.04 -0.09 -0.16 0.38 0.17 0.01 0.06 0.04 16 7 -0.23 0.08 0.09 0.00 -0.14 0.15 -0.11 -0.13 -0.14 17 1 0.12 -0.04 0.07 -0.15 -0.01 -0.17 -0.04 0.00 -0.07 18 8 -0.04 0.01 0.00 0.01 0.02 0.00 0.04 0.00 0.01 16 17 18 A A A Frequencies -- 1033.4952 1074.9709 1122.1858 Red. masses -- 1.2954 1.1958 1.4572 Frc consts -- 0.8152 0.8142 1.0812 IR Inten -- 20.3279 0.5050 36.8900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 -0.04 -0.06 -0.02 -0.07 0.06 -0.01 2 1 0.06 -0.07 -0.06 0.03 0.20 -0.34 0.10 -0.09 -0.20 3 1 0.01 -0.12 0.27 0.09 0.15 0.03 0.04 -0.16 0.44 4 1 0.08 0.00 -0.20 0.08 -0.04 0.39 0.16 0.03 -0.26 5 6 0.03 -0.04 -0.03 0.04 0.01 0.07 0.01 0.00 0.01 6 1 -0.08 0.06 0.07 -0.01 0.38 -0.14 0.00 0.06 -0.02 7 1 -0.09 0.17 0.02 -0.10 -0.37 -0.03 0.00 -0.05 0.00 8 1 -0.03 -0.29 0.07 -0.07 -0.02 -0.15 0.01 0.03 -0.01 9 6 0.00 0.04 -0.02 0.01 0.05 -0.05 0.04 -0.07 -0.06 10 1 -0.14 -0.14 -0.08 -0.26 -0.23 -0.14 -0.29 0.07 -0.04 11 1 0.19 0.06 0.15 0.23 0.09 0.26 -0.36 -0.08 -0.01 12 1 -0.03 -0.10 0.04 0.02 -0.12 0.12 0.35 0.26 0.29 13 6 0.00 -0.09 0.06 0.00 0.01 -0.01 0.08 0.02 0.03 14 1 0.01 -0.17 -0.43 0.01 0.02 0.04 0.09 0.03 0.08 15 1 0.00 0.40 0.17 0.00 -0.04 -0.02 -0.10 0.02 0.03 16 7 0.00 0.05 -0.03 0.00 -0.01 0.00 0.03 0.01 0.04 17 1 -0.28 -0.01 -0.29 0.04 0.00 0.03 0.15 -0.02 0.17 18 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 19 20 21 A A A Frequencies -- 1132.4432 1183.8840 1219.9364 Red. masses -- 1.2623 3.3386 1.2662 Frc consts -- 0.9538 2.7570 1.1102 IR Inten -- 7.6524 91.1295 8.0948 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.05 -0.07 -0.01 -0.04 -0.02 0.01 2 1 -0.06 0.00 0.22 -0.09 0.12 0.11 0.02 0.07 -0.18 3 1 -0.03 0.05 -0.23 0.03 0.15 -0.28 0.04 0.04 0.11 4 1 -0.11 0.00 0.03 -0.10 -0.03 0.32 0.07 -0.02 0.10 5 6 -0.09 -0.01 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 6 1 0.12 -0.23 -0.12 -0.07 -0.07 0.12 -0.03 0.24 -0.04 7 1 0.17 -0.30 0.00 -0.01 0.31 0.01 -0.10 -0.13 0.00 8 1 0.06 0.51 -0.10 0.05 -0.12 0.12 -0.04 -0.11 -0.07 9 6 0.02 -0.01 -0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 10 1 -0.24 -0.05 -0.08 0.07 -0.08 -0.01 0.22 0.23 0.15 11 1 -0.09 0.00 0.09 0.16 0.05 0.03 -0.22 -0.10 -0.25 12 1 0.17 0.08 0.17 -0.16 -0.12 -0.09 0.01 0.15 -0.11 13 6 0.03 -0.03 0.03 0.22 0.11 0.21 0.03 0.04 0.00 14 1 -0.17 -0.05 -0.15 0.14 0.09 0.09 -0.34 0.07 0.01 15 1 0.18 0.14 0.06 0.27 0.34 0.27 0.47 -0.02 -0.03 16 7 0.02 0.05 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 17 1 -0.27 -0.01 -0.24 0.04 -0.12 0.05 -0.31 -0.03 -0.29 18 8 -0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 1276.2597 1289.0516 1329.6736 Red. masses -- 2.0407 1.8713 1.7252 Frc consts -- 1.9584 1.8321 1.7971 IR Inten -- 5.8191 1.5830 19.6585 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.06 -0.09 0.04 0.02 -0.01 0.05 -0.04 2 1 0.04 -0.22 0.34 0.12 -0.12 -0.24 0.02 -0.12 0.05 3 1 -0.18 -0.24 -0.09 0.02 -0.08 0.35 -0.02 -0.11 0.11 4 1 -0.16 0.07 -0.43 0.24 0.01 -0.17 0.02 0.04 -0.09 5 6 0.06 0.05 0.09 -0.09 0.02 0.04 0.00 0.03 -0.06 6 1 0.04 0.35 -0.12 0.14 -0.20 -0.15 -0.05 -0.10 0.14 7 1 -0.17 -0.36 -0.02 0.21 -0.20 0.00 0.01 0.15 -0.03 8 1 -0.13 -0.06 -0.22 0.02 0.34 -0.04 0.04 -0.10 0.14 9 6 0.05 0.04 0.03 -0.08 0.04 0.05 0.00 0.05 -0.05 10 1 -0.02 -0.06 0.00 0.28 -0.11 0.02 -0.10 -0.17 -0.12 11 1 0.03 0.03 0.01 0.28 0.04 -0.09 0.09 0.08 0.21 12 1 0.01 -0.03 0.01 -0.27 -0.15 -0.18 0.01 -0.17 0.16 13 6 0.00 0.04 0.04 -0.01 0.03 0.04 0.01 0.09 -0.06 14 1 0.21 0.02 0.03 0.13 0.00 -0.05 -0.25 0.14 0.16 15 1 0.15 0.00 0.03 0.13 -0.05 0.02 0.46 -0.24 -0.15 16 7 -0.13 -0.13 -0.12 0.16 -0.07 -0.08 0.00 -0.12 0.13 17 1 0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.34 -0.07 -0.34 18 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 -0.02 0.03 25 26 27 A A A Frequencies -- 1397.5357 1433.7169 1445.2333 Red. masses -- 1.1749 1.1956 1.1430 Frc consts -- 1.3520 1.4479 1.4066 IR Inten -- 16.5748 2.9149 6.3332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.06 2 1 -0.03 0.05 0.01 0.00 0.06 -0.06 0.17 0.10 -0.34 3 1 0.03 0.05 0.01 0.00 0.08 -0.08 -0.15 0.07 -0.33 4 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.03 -0.03 -0.33 5 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.08 0.00 6 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 -0.17 0.41 -0.08 7 1 -0.01 0.04 0.02 0.04 -0.07 -0.02 0.02 0.39 0.11 8 1 0.02 0.07 -0.03 -0.02 -0.11 0.06 0.18 0.41 -0.03 9 6 0.00 -0.01 0.01 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 10 1 -0.02 0.05 0.02 0.13 0.17 0.04 0.04 0.00 0.00 11 1 0.05 -0.01 -0.02 0.13 0.00 0.16 0.05 0.01 0.04 12 1 0.02 0.10 -0.04 0.13 0.14 0.15 0.03 0.01 0.05 13 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 14 1 0.63 0.06 0.17 0.58 -0.09 -0.23 -0.05 0.00 -0.01 15 1 -0.39 -0.08 -0.06 0.58 -0.17 -0.04 0.05 -0.01 0.00 16 7 0.00 0.03 -0.01 -0.02 0.05 0.04 0.00 -0.03 0.02 17 1 -0.40 -0.15 -0.43 0.10 0.00 0.08 0.03 0.00 0.01 18 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1452.5182 1486.0370 1496.1011 Red. masses -- 1.1448 1.0446 1.0535 Frc consts -- 1.4231 1.3592 1.3893 IR Inten -- 9.4456 0.1098 5.5045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 -0.03 -0.03 0.00 -0.02 0.01 -0.01 2 1 -0.13 -0.12 0.30 -0.14 0.02 0.20 0.02 -0.23 0.11 3 1 0.09 -0.13 0.29 0.22 0.42 0.01 0.01 0.06 -0.02 4 1 -0.02 0.04 0.28 0.34 -0.05 -0.21 0.22 0.00 0.12 5 6 0.00 -0.04 0.01 0.02 -0.01 0.02 -0.02 -0.02 0.01 6 1 -0.07 0.21 -0.07 0.10 -0.14 -0.02 0.03 0.14 -0.18 7 1 -0.02 0.19 0.06 -0.30 0.18 0.05 0.19 0.11 0.04 8 1 0.06 0.20 -0.07 -0.13 0.07 -0.37 0.01 -0.01 0.04 9 6 -0.06 -0.02 -0.03 0.00 0.02 -0.02 0.04 -0.02 -0.02 10 1 0.38 0.18 0.05 0.22 -0.08 -0.03 -0.21 0.49 0.12 11 1 0.36 0.01 0.20 -0.24 0.01 0.04 -0.19 0.03 0.49 12 1 0.20 0.22 0.29 0.00 -0.27 0.22 -0.19 -0.22 -0.29 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 1 -0.11 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.10 15 1 -0.07 0.04 0.01 0.00 -0.02 0.00 -0.01 -0.09 -0.01 16 7 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 17 1 0.02 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1501.4095 1504.0805 1513.1390 Red. masses -- 1.1226 1.0709 1.0904 Frc consts -- 1.4910 1.4273 1.4709 IR Inten -- 4.6085 0.9011 27.1582 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.02 0.02 -0.03 -0.01 -0.02 0.02 2 1 -0.25 0.25 0.24 0.03 -0.35 0.16 -0.13 0.12 0.15 3 1 0.20 -0.03 0.37 0.01 0.06 -0.03 0.18 0.36 -0.01 4 1 -0.20 0.01 0.03 0.32 0.02 0.22 0.20 -0.05 -0.31 5 6 -0.02 -0.05 0.00 0.02 -0.03 -0.02 -0.01 0.02 -0.02 6 1 -0.05 0.30 -0.19 -0.26 0.06 0.36 -0.14 0.13 0.11 7 1 0.26 0.17 0.07 -0.33 -0.05 -0.04 0.22 -0.27 -0.07 8 1 0.10 0.10 0.12 0.17 0.33 0.00 0.13 -0.07 0.37 9 6 0.04 0.03 0.03 0.02 0.00 0.03 -0.01 -0.01 0.00 10 1 -0.13 -0.26 -0.06 -0.27 -0.13 -0.03 0.03 0.01 0.00 11 1 -0.25 -0.01 -0.24 0.07 -0.01 -0.21 0.17 0.00 -0.02 12 1 -0.08 -0.17 -0.06 -0.04 0.14 -0.21 0.07 0.15 0.03 13 6 -0.04 0.00 0.01 -0.03 0.00 0.01 0.04 0.03 0.03 14 1 0.17 -0.02 -0.07 0.11 -0.03 -0.06 -0.19 -0.01 -0.29 15 1 0.19 -0.06 -0.01 0.12 -0.04 0.00 -0.20 -0.29 -0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 17 1 0.04 0.00 0.03 0.05 0.00 0.03 -0.01 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1521.8047 1530.7602 1541.3916 Red. masses -- 1.0547 1.0771 1.0747 Frc consts -- 1.4391 1.4870 1.5044 IR Inten -- 33.1706 16.3836 49.2116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 2 1 0.11 -0.17 -0.07 0.03 -0.24 0.09 -0.14 0.33 0.02 3 1 -0.12 -0.14 -0.08 0.02 0.22 -0.14 0.13 0.07 0.18 4 1 0.00 0.02 0.18 0.35 -0.02 -0.02 -0.17 -0.02 -0.23 5 6 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 6 1 -0.19 0.11 0.20 0.04 0.13 -0.18 -0.19 -0.03 0.33 7 1 0.05 -0.23 -0.06 0.34 -0.03 0.01 -0.19 -0.22 -0.08 8 1 0.16 0.07 0.27 0.01 -0.16 0.21 0.13 0.18 0.10 9 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 0.39 -0.07 -0.01 0.03 -0.11 -0.03 -0.03 0.26 0.06 11 1 -0.40 0.01 0.05 0.05 -0.01 -0.11 -0.02 0.02 0.27 12 1 0.00 -0.41 0.34 0.06 0.07 0.07 -0.08 -0.08 -0.11 13 6 0.00 0.00 0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 14 1 0.10 -0.01 -0.04 0.07 0.04 0.47 0.03 0.03 0.35 15 1 -0.09 -0.03 0.00 0.13 0.46 0.07 0.09 0.35 0.06 16 7 0.00 0.03 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 17 1 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.03 0.00 0.02 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3075.6155 3085.7552 3089.0624 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8842 5.7876 5.7976 IR Inten -- 8.9291 1.8831 2.2400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 2 1 0.02 0.01 0.01 0.04 0.02 0.02 0.23 0.10 0.12 3 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.15 0.13 4 1 0.00 -0.04 0.00 0.00 -0.08 0.00 -0.02 -0.34 0.02 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 6 1 0.02 0.01 0.02 0.17 0.08 0.11 -0.31 -0.14 -0.20 7 1 0.00 0.01 -0.05 0.02 0.06 -0.29 -0.03 -0.11 0.48 8 1 -0.03 0.01 0.02 -0.21 0.09 0.10 0.37 -0.15 -0.17 9 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 10 1 0.01 0.04 -0.13 -0.03 -0.14 0.50 -0.01 -0.05 0.16 11 1 0.01 -0.13 0.01 -0.02 0.50 -0.05 -0.01 0.19 -0.02 12 1 -0.09 0.04 0.05 0.40 -0.17 -0.20 0.14 -0.06 -0.07 13 6 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.04 0.58 -0.10 0.01 0.08 -0.01 0.00 0.06 -0.01 15 1 0.02 -0.18 0.75 0.00 -0.03 0.12 0.00 -0.01 0.06 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3095.3444 3148.3234 3182.1598 Red. masses -- 1.0330 1.1151 1.1085 Frc consts -- 5.8311 6.5124 6.6136 IR Inten -- 1.2506 4.2410 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 -0.02 0.00 2 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 0.01 0.00 0.00 3 1 0.40 -0.21 -0.19 0.03 -0.01 -0.02 -0.13 0.07 0.06 4 1 0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 0.16 -0.01 5 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.01 0.07 6 1 -0.18 -0.08 -0.11 0.01 0.00 0.00 -0.09 -0.04 -0.04 7 1 -0.02 -0.07 0.29 0.00 0.00 0.02 0.02 0.12 -0.53 8 1 0.21 -0.09 -0.10 -0.03 0.01 0.01 0.47 -0.19 -0.21 9 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.03 -0.05 10 1 -0.01 -0.05 0.19 0.00 -0.01 0.05 -0.03 -0.13 0.44 11 1 -0.01 0.18 -0.02 0.00 -0.04 0.00 0.02 -0.29 0.02 12 1 0.14 -0.06 -0.07 0.00 0.00 0.00 -0.16 0.08 0.08 13 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 14 1 0.00 0.08 -0.01 0.05 0.78 -0.12 0.00 0.00 0.00 15 1 0.00 -0.03 0.12 -0.01 0.13 -0.58 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.7598 3186.7495 3190.1915 Red. masses -- 1.1085 1.1087 1.1083 Frc consts -- 6.6246 6.6337 6.6456 IR Inten -- 1.0778 0.5472 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 -0.01 0.03 -0.07 -0.02 2 1 -0.02 -0.01 -0.01 0.03 0.00 0.01 0.07 0.02 0.03 3 1 0.09 -0.05 -0.04 -0.29 0.15 0.14 -0.45 0.23 0.21 4 1 -0.01 -0.10 0.00 0.03 0.38 -0.03 0.04 0.58 -0.04 5 6 -0.02 0.01 0.04 -0.01 0.00 0.02 0.01 0.00 -0.03 6 1 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 0.07 0.03 0.04 7 1 0.02 0.08 -0.34 0.01 0.04 -0.17 -0.01 -0.04 0.20 8 1 0.29 -0.12 -0.13 0.14 -0.06 -0.06 -0.15 0.06 0.07 9 6 0.02 -0.07 0.03 -0.05 0.02 0.06 0.03 -0.03 -0.02 10 1 0.03 0.11 -0.42 0.02 0.13 -0.45 0.00 -0.03 0.09 11 1 -0.03 0.68 -0.06 0.00 -0.13 0.02 -0.01 0.29 -0.03 12 1 -0.21 0.08 0.11 0.55 -0.23 -0.27 -0.35 0.14 0.17 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 15 1 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3199.1522 3207.2578 3825.2377 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6825 6.7167 9.2057 IR Inten -- 0.1497 0.3811 105.2020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 2 1 -0.16 -0.07 -0.08 0.70 0.28 0.37 0.00 0.00 0.00 3 1 -0.05 0.03 0.02 0.33 -0.18 -0.16 0.00 0.00 0.00 4 1 0.00 -0.09 0.01 0.00 0.27 -0.02 0.00 0.00 0.00 5 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 6 1 0.65 0.30 0.41 0.15 0.07 0.09 0.00 0.00 0.00 7 1 -0.03 -0.06 0.26 0.00 -0.01 0.04 0.00 0.00 0.00 8 1 0.36 -0.15 -0.18 0.09 -0.04 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.70 -0.53 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.03 ------------------- - 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 6 and mass 12.00000 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 7 and mass 14.00307 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.42266 673.30322 675.03442 X 0.99972 0.01448 -0.01845 Y -0.02099 0.90333 -0.42843 Z 0.01047 0.42870 0.90338 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21849 0.12864 0.12831 Rotational constants (GHZ): 4.55257 2.68043 2.67355 Zero-point vibrational energy 443427.0 (Joules/Mol) 105.98161 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.74 307.92 367.90 386.10 413.85 (Kelvin) 493.35 513.93 567.04 626.26 647.86 793.78 1059.69 1204.85 1341.17 1413.95 1486.97 1546.64 1614.57 1629.33 1703.34 1755.21 1836.25 1854.66 1913.10 2010.74 2062.80 2079.37 2089.85 2138.07 2152.55 2160.19 2164.03 2177.07 2189.53 2202.42 2217.72 4425.12 4439.71 4444.47 4453.50 4529.73 4578.41 4582.15 4585.02 4589.97 4602.86 4614.52 5503.66 Zero-point correction= 0.168892 (Hartree/Particle) Thermal correction to Energy= 0.176568 Thermal correction to Enthalpy= 0.177512 Thermal correction to Gibbs Free Energy= 0.138302 Sum of electronic and zero-point Energies= -289.225822 Sum of electronic and thermal Energies= -289.218147 Sum of electronic and thermal Enthalpies= -289.217202 Sum of electronic and thermal Free Energies= -289.256412 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.798 28.582 82.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 109.020 22.620 16.426 Vibration 1 0.613 1.919 2.888 Vibration 2 0.644 1.820 2.009 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.731 1.607 Vibration 5 0.685 1.697 1.488 Vibration 6 0.722 1.590 1.199 Vibration 7 0.732 1.560 1.134 Vibration 8 0.761 1.483 0.985 Vibration 9 0.796 1.393 0.842 Vibration 10 0.809 1.360 0.795 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.242928D-63 -63.614523 -146.477852 Total V=0 0.117609D+15 14.070442 32.398389 Vib (Bot) 0.475663D-76 -76.322701 -175.739513 Vib (Bot) 1 0.152030D+01 0.181931 0.418911 Vib (Bot) 2 0.926556D+00 -0.033128 -0.076281 Vib (Bot) 3 0.761192D+00 -0.118506 -0.272870 Vib (Bot) 4 0.720777D+00 -0.142199 -0.327425 Vib (Bot) 5 0.665685D+00 -0.176731 -0.406939 Vib (Bot) 6 0.540529D+00 -0.267181 -0.615207 Vib (Bot) 7 0.514090D+00 -0.288961 -0.665357 Vib (Bot) 8 0.454188D+00 -0.342764 -0.789244 Vib (Bot) 9 0.398649D+00 -0.399410 -0.919675 Vib (Bot) 10 0.380756D+00 -0.419353 -0.965596 Vib (Bot) 11 0.283986D+00 -0.546702 -1.258829 Vib (V=0) 0.230284D+02 1.362264 3.136729 Vib (V=0) 1 0.210041D+01 0.322305 0.742135 Vib (V=0) 2 0.155286D+01 0.191131 0.440096 Vib (V=0) 3 0.141072D+01 0.149441 0.344101 Vib (V=0) 4 0.137722D+01 0.139004 0.320069 Vib (V=0) 5 0.133255D+01 0.124683 0.287093 Vib (V=0) 6 0.123632D+01 0.092132 0.212142 Vib (V=0) 7 0.121714D+01 0.085340 0.196503 Vib (V=0) 8 0.117549D+01 0.070219 0.161685 Vib (V=0) 9 0.113947D+01 0.056703 0.130562 Vib (V=0) 10 0.112847D+01 0.052490 0.120863 Vib (V=0) 11 0.107502D+01 0.031417 0.072340 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151948D+06 5.181694 11.931291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008171 -0.000000306 0.000000553 2 1 -0.000001179 -0.000008216 0.000002889 3 1 -0.000000609 -0.000005976 0.000001515 4 1 -0.000000338 0.000002173 -0.000002270 5 6 -0.000001116 0.000001822 -0.000009171 6 1 0.000002542 0.000005342 0.000001141 7 1 -0.000001086 0.000007108 0.000007669 8 1 0.000000907 -0.000004227 -0.000000374 9 6 0.000002626 -0.000004573 -0.000011728 10 1 -0.000000090 -0.000005092 0.000003725 11 1 -0.000004976 0.000003422 0.000000589 12 1 -0.000000532 -0.000003227 -0.000002810 13 6 -0.000022112 0.000005204 -0.000009035 14 1 -0.000001084 0.000001720 -0.000011595 15 1 -0.000001041 0.000003796 0.000003274 16 7 0.000005301 -0.000009150 0.000012040 17 1 0.000006961 -0.000001713 0.000002523 18 8 0.000007653 0.000011893 0.000011064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022112 RMS 0.000006247 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 --- 0.00123 0.00279 0.00291 0.00330 0.00586 Eigenvalues --- 0.01033 0.01063 0.01642 0.01668 0.01745 Eigenvalues --- 0.04717 0.05476 0.06015 0.06278 0.06375 Eigenvalues --- 0.06514 0.06741 0.06813 0.07746 0.07884 Eigenvalues --- 0.10822 0.11000 0.11115 0.11234 0.11624 Eigenvalues --- 0.12584 0.13421 0.16544 0.19497 0.19834 Eigenvalues --- 0.21610 0.25290 0.41593 0.42433 0.44393 Eigenvalues --- 0.50161 0.62280 0.67089 0.68273 0.77038 Eigenvalues --- 0.78068 0.82704 0.87220 0.90535 0.92453 Eigenvalues --- 0.93094 0.96121 1.12703 Angle between quadratic step and forces= 75.85 degrees. Linear search not attempted -- first point. TrRot= 0.000014 -0.000028 0.000018 -0.000003 -0.000007 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.87765 0.00001 0.00000 -0.00019 -0.00015 -0.87780 Y1 0.67912 0.00000 0.00000 0.00005 0.00003 0.67915 Z1 -2.76653 0.00000 0.00000 -0.00003 -0.00001 -2.76654 X2 0.83050 0.00000 0.00000 -0.00047 -0.00043 0.83007 Y2 -0.00520 -0.00001 0.00000 -0.00042 -0.00045 -0.00565 Z2 -3.68673 0.00000 0.00000 -0.00020 -0.00018 -3.68690 X3 -2.55098 0.00000 0.00000 -0.00048 -0.00044 -2.55142 Y3 -0.19035 -0.00001 0.00000 0.00036 0.00035 -0.19000 Z3 -3.59536 0.00000 0.00000 0.00022 0.00022 -3.59514 X4 -0.99460 0.00000 0.00000 0.00022 0.00028 -0.99433 Y4 2.73024 0.00000 0.00000 0.00009 0.00006 2.73031 Z4 -2.92810 0.00000 0.00000 -0.00006 -0.00005 -2.92816 X5 -0.75857 0.00000 0.00000 0.00012 0.00011 -0.75846 Y5 -2.84859 0.00000 0.00000 0.00004 0.00002 -2.84857 Z5 0.26591 -0.00001 0.00000 -0.00019 -0.00017 0.26574 X6 0.86176 0.00000 0.00000 0.00019 0.00019 0.86194 Y6 -3.60851 0.00001 0.00000 0.00021 0.00018 -3.60833 Z6 -0.74996 0.00000 0.00000 -0.00018 -0.00016 -0.75012 X7 -0.65299 0.00000 0.00000 0.00008 0.00006 -0.65293 Y7 -3.33540 0.00001 0.00000 0.00007 0.00004 -3.33536 Z7 2.26705 0.00001 0.00000 -0.00017 -0.00015 2.26689 X8 -2.50205 0.00000 0.00000 0.00016 0.00015 -2.50189 Y8 -3.59443 0.00000 0.00000 -0.00002 -0.00004 -3.59447 Z8 -0.53866 0.00000 0.00000 -0.00024 -0.00024 -0.53890 X9 -2.96890 0.00000 0.00000 0.00007 0.00008 -2.96882 Y9 1.09920 0.00000 0.00000 -0.00019 -0.00020 1.09900 Z9 1.38578 -0.00001 0.00000 0.00018 0.00017 1.38596 X10 -2.87375 0.00000 0.00000 -0.00012 -0.00012 -2.87387 Y10 0.55023 -0.00001 0.00000 -0.00103 -0.00104 0.54919 Z10 3.37035 0.00000 0.00000 -0.00003 -0.00003 3.37033 X11 -2.90605 0.00000 0.00000 0.00029 0.00032 -2.90573 Y11 3.15237 0.00000 0.00000 -0.00011 -0.00012 3.15225 Z11 1.21504 0.00000 0.00000 0.00104 0.00103 1.21607 X12 -4.71109 0.00000 0.00000 0.00005 0.00006 -4.71103 Y12 0.38645 0.00000 0.00000 0.00033 0.00033 0.38679 Z12 0.54860 0.00000 0.00000 -0.00021 -0.00023 0.54837 X13 1.71010 -0.00002 0.00000 -0.00003 -0.00002 1.71009 Y13 1.08631 0.00001 0.00000 0.00027 0.00023 1.08654 Z13 1.13944 -0.00001 0.00000 -0.00030 -0.00027 1.13917 X14 1.56599 0.00000 0.00000 0.00019 0.00022 1.56621 Y14 3.12588 0.00000 0.00000 0.00012 0.00008 3.12596 Z14 0.84942 -0.00001 0.00000 -0.00144 -0.00141 0.84801 X15 1.65027 0.00000 0.00000 -0.00030 -0.00030 1.64997 Y15 0.64207 0.00000 0.00000 0.00131 0.00127 0.64334 Z15 3.15779 0.00000 0.00000 -0.00007 -0.00004 3.15774 X16 -0.75647 0.00001 0.00000 0.00001 0.00003 -0.75644 Y16 -0.01863 -0.00001 0.00000 0.00002 0.00000 -0.01863 Z16 -0.00397 0.00001 0.00000 -0.00006 -0.00004 -0.00401 X17 4.64334 0.00001 0.00000 -0.00019 -0.00019 4.64315 Y17 -1.11982 0.00000 0.00000 -0.00023 -0.00029 -1.12010 Z17 0.86847 0.00000 0.00000 0.00102 0.00107 0.86954 X18 3.78813 0.00001 0.00000 0.00015 0.00016 3.78829 Y18 0.16258 0.00001 0.00000 -0.00041 -0.00046 0.16212 Z18 -0.11223 0.00001 0.00000 0.00046 0.00051 -0.11172 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.686542D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 00:44:42 2012.