Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH 2OH_frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- [N(CH3)3(CH2OH)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.0035 -0.00374 0. C 0.45161 -0.71264 -1.24849 H 0.03776 -0.17997 -2.10332 H 1.54187 -0.7111 -1.27798 H 0.08214 -1.73874 -1.2182 C 0.45161 1.43374 0. H 0.05011 1.90785 -0.89412 H 0.05011 1.90785 0.89412 H 1.54115 1.45125 0. C 0.45161 -0.71264 1.24849 H 0.03776 -0.17997 2.10332 H 0.08214 -1.73874 1.2182 H 1.54187 -0.7111 1.27798 O -1.4194 0.0979 0. H -1.76326 -0.81506 0. 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 7 0 0.003501 -0.003744 0.000000 2 6 0 0.451613 -0.712639 -1.248491 3 1 0 0.037757 -0.179969 -2.103324 4 1 0 1.541867 -0.711101 -1.277975 5 1 0 0.082138 -1.738741 -1.218200 6 6 0 0.451613 1.433741 0.000000 7 1 0 0.050110 1.907854 -0.894121 8 1 0 0.050110 1.907854 0.894121 9 1 0 1.541148 1.451245 0.000000 10 6 0 0.451613 -0.712639 1.248491 11 1 0 0.037757 -0.179969 2.103324 12 1 0 0.082138 -1.738741 1.218200 13 1 0 1.541867 -0.711101 1.277975 14 8 0 -1.419395 0.097895 0.000000 15 1 0 -1.763262 -0.815059 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504017 0.000000 3 H 2.110971 1.088923 0.000000 4 H 2.121354 1.090654 1.796009 0.000000 5 H 2.121417 1.091015 1.793094 1.786176 0.000000 6 C 1.505712 2.483078 2.683153 2.724375 3.418357 7 H 2.110884 2.674653 2.412743 3.038356 3.661107 8 H 2.110884 3.408662 3.652921 3.715140 4.214330 9 H 2.116920 2.725474 3.056962 2.511764 3.713318 10 C 1.504017 2.496982 3.419017 2.751670 2.697028 11 H 2.110971 3.419017 4.206648 3.738667 3.669368 12 H 2.121417 2.697028 3.669368 3.068834 2.436400 13 H 2.121354 2.751670 3.738667 2.555950 3.068834 14 O 1.426521 2.390892 2.573805 3.325172 2.666804 15 H 1.944141 2.544581 2.840947 3.545124 2.396393 6 7 8 9 10 6 C 0.000000 7 H 1.088779 0.000000 8 H 1.088779 1.788242 0.000000 9 H 1.089676 1.797537 1.797537 0.000000 10 C 2.483078 3.408662 2.674653 2.725474 0.000000 11 H 2.683153 3.652921 2.412743 3.056962 1.088923 12 H 3.418357 4.214330 3.661107 3.713318 1.091015 13 H 2.724375 3.715140 3.038356 2.511764 1.090654 14 O 2.298947 2.496968 2.496968 3.255207 2.390892 15 H 3.156386 3.391464 3.391464 4.006901 2.544581 11 12 13 14 15 11 H 0.000000 12 H 1.793094 0.000000 13 H 1.796009 1.786176 0.000000 14 O 2.573805 2.666804 3.325172 0.000000 15 H 2.840947 2.396393 3.545124 0.975566 0.000000 Stoichiometry C3H10NO(1+) Framework group CS[SG(CH2NO),X(C2H8)] Deg. of freedom 22 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 7 0 -0.003501 -0.003744 0.000000 2 6 0 -0.451613 -0.712639 1.248491 3 1 0 -0.037757 -0.179969 2.103324 4 1 0 -1.541867 -0.711101 1.277975 5 1 0 -0.082138 -1.738741 1.218200 6 6 0 -0.451613 1.433741 0.000000 7 1 0 -0.050110 1.907854 0.894121 8 1 0 -0.050110 1.907854 -0.894121 9 1 0 -1.541148 1.451245 0.000000 10 6 0 -0.451613 -0.712639 -1.248491 11 1 0 -0.037757 -0.179969 -2.103324 12 1 0 -0.082138 -1.738741 -1.218200 13 1 0 -1.541867 -0.711101 -1.277975 14 8 0 1.419395 0.097895 0.000000 15 1 0 1.763262 -0.815059 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8653495 4.8554992 4.6512931 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 125 basis functions, 210 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.0575695307 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 6.11D-03 NBF= 76 49 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 76 49 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46649565. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -250.026275922 A.U. after 13 cycles NFock= 13 Conv=0.63D-09 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 125 NOA= 21 NOB= 21 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 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 symmetry-blocked form, NReq=46588446. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 6.62D-15 3.03D-09 XBig12= 2.58D+01 2.25D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.62D-15 3.03D-09 XBig12= 2.29D+00 3.88D-01. 33 vectors produced by pass 2 Test12= 6.62D-15 3.03D-09 XBig12= 3.70D-02 7.18D-02. 33 vectors produced by pass 3 Test12= 6.62D-15 3.03D-09 XBig12= 9.16D-05 2.30D-03. 33 vectors produced by pass 4 Test12= 6.62D-15 3.03D-09 XBig12= 1.14D-07 4.63D-05. 19 vectors produced by pass 5 Test12= 6.62D-15 3.03D-09 XBig12= 8.45D-11 1.27D-06. 3 vectors produced by pass 6 Test12= 6.62D-15 3.03D-09 XBig12= 6.10D-14 4.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 187 with 33 vectors. Isotropic polarizability for W= 0.000000 42.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (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 -- -19.40982 -14.70918 -10.42890 -10.42889 -10.42201 Alpha occ. eigenvalues -- -1.32606 -1.12353 -0.94693 -0.94576 -0.84718 Alpha occ. eigenvalues -- -0.76306 -0.71648 -0.71516 -0.64751 -0.62950 Alpha occ. eigenvalues -- -0.61686 -0.59765 -0.59764 -0.59090 -0.58430 Alpha occ. eigenvalues -- -0.52093 Alpha virt. eigenvalues -- -0.15278 -0.14119 -0.08734 -0.07212 -0.06240 Alpha virt. eigenvalues -- -0.04980 -0.03671 -0.02911 -0.02821 -0.01351 Alpha virt. eigenvalues -- -0.00847 -0.00146 0.00875 0.03402 0.27610 Alpha virt. eigenvalues -- 0.27888 0.31297 0.33609 0.33645 0.36020 Alpha virt. eigenvalues -- 0.46989 0.47007 0.48158 0.54263 0.56035 Alpha virt. eigenvalues -- 0.57477 0.59878 0.64215 0.67063 0.67421 Alpha virt. eigenvalues -- 0.68837 0.69100 0.71631 0.73095 0.73827 Alpha virt. eigenvalues -- 0.75538 0.76302 0.80666 0.80773 0.89817 Alpha virt. eigenvalues -- 1.03060 1.06188 1.16455 1.18996 1.29204 Alpha virt. eigenvalues -- 1.33744 1.34406 1.36648 1.47015 1.56549 Alpha virt. eigenvalues -- 1.62169 1.62845 1.64440 1.66220 1.68331 Alpha virt. eigenvalues -- 1.72109 1.80034 1.80893 1.82009 1.82372 Alpha virt. eigenvalues -- 1.85298 1.86328 1.87689 1.88497 1.90047 Alpha virt. eigenvalues -- 1.91571 1.98778 2.03364 2.07829 2.10627 Alpha virt. eigenvalues -- 2.12048 2.19887 2.20953 2.29971 2.39618 Alpha virt. eigenvalues -- 2.40817 2.42011 2.43640 2.44139 2.46871 Alpha virt. eigenvalues -- 2.48703 2.58292 2.60084 2.64932 2.67542 Alpha virt. eigenvalues -- 2.73246 2.73267 2.74677 2.84672 2.96819 Alpha virt. eigenvalues -- 3.02405 3.03284 3.17747 3.19507 3.20780 Alpha virt. eigenvalues -- 3.21190 3.23809 3.28237 3.29793 3.61724 Alpha virt. eigenvalues -- 3.98820 4.29903 4.30074 4.32360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.656745 0.231722 -0.025925 -0.026443 -0.026178 0.234669 2 C 0.231722 4.942810 0.387834 0.376036 0.385159 -0.044198 3 H -0.025925 0.387834 0.471761 -0.019779 -0.022342 -0.003491 4 H -0.026443 0.376036 -0.019779 0.499143 -0.022189 -0.001950 5 H -0.026178 0.385159 -0.022342 -0.022189 0.502935 0.003759 6 C 0.234669 -0.044198 -0.003491 -0.001950 0.003759 4.928441 7 H -0.024685 -0.003685 0.003436 -0.000044 0.000003 0.387460 8 H -0.024685 0.003705 -0.000003 -0.000069 -0.000189 0.387460 9 H -0.027612 -0.001641 -0.000137 0.001385 -0.000015 0.382903 10 C 0.231722 -0.045418 0.003771 -0.000133 -0.003951 -0.044198 11 H -0.025925 0.003771 -0.000175 -0.000083 -0.000014 -0.003491 12 H -0.026178 -0.003951 -0.000014 -0.000144 0.003574 0.003759 13 H -0.026443 -0.000133 -0.000083 0.000286 -0.000144 -0.001950 14 O 0.093454 -0.036961 0.001279 0.003407 -0.002471 -0.055543 15 H -0.018163 -0.001929 -0.000705 -0.000066 0.004112 0.005131 7 8 9 10 11 12 1 N -0.024685 -0.024685 -0.027612 0.231722 -0.025925 -0.026178 2 C -0.003685 0.003705 -0.001641 -0.045418 0.003771 -0.003951 3 H 0.003436 -0.000003 -0.000137 0.003771 -0.000175 -0.000014 4 H -0.000044 -0.000069 0.001385 -0.000133 -0.000083 -0.000144 5 H 0.000003 -0.000189 -0.000015 -0.003951 -0.000014 0.003574 6 C 0.387460 0.387460 0.382903 -0.044198 -0.003491 0.003759 7 H 0.474894 -0.020317 -0.021689 0.003705 -0.000003 -0.000189 8 H -0.020317 0.474894 -0.021689 -0.003685 0.003436 0.000003 9 H -0.021689 -0.021689 0.501241 -0.001641 -0.000137 -0.000015 10 C 0.003705 -0.003685 -0.001641 4.942810 0.387834 0.385159 11 H -0.000003 0.003436 -0.000137 0.387834 0.471761 -0.022342 12 H -0.000189 0.000003 -0.000015 0.385159 -0.022342 0.502935 13 H -0.000069 -0.000044 0.001385 0.376036 -0.019779 -0.022189 14 O 0.000571 0.000571 0.003599 -0.036961 0.001279 -0.002471 15 H -0.000086 -0.000086 -0.000285 -0.001929 -0.000705 0.004112 13 14 15 1 N -0.026443 0.093454 -0.018163 2 C -0.000133 -0.036961 -0.001929 3 H -0.000083 0.001279 -0.000705 4 H 0.000286 0.003407 -0.000066 5 H -0.000144 -0.002471 0.004112 6 C -0.001950 -0.055543 0.005131 7 H -0.000069 0.000571 -0.000086 8 H -0.000044 0.000571 -0.000086 9 H 0.001385 0.003599 -0.000285 10 C 0.376036 -0.036961 -0.001929 11 H -0.019779 0.001279 -0.000705 12 H -0.022189 -0.002471 0.004112 13 H 0.499143 0.003407 -0.000066 14 O 0.003407 8.086643 0.273336 15 H -0.000066 0.273336 0.375179 Mulliken charges: 1 1 N -0.196077 2 C -0.193122 3 H 0.204571 4 H 0.190643 5 H 0.177953 6 C -0.178760 7 H 0.200697 8 H 0.200697 9 H 0.184347 10 C -0.193122 11 H 0.204571 12 H 0.177953 13 H 0.190643 14 O -0.333139 15 H 0.362148 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.196077 2 C 0.380044 6 C 0.406980 10 C 0.380044 14 O 0.029009 APT charges: 1 1 N 0.037213 2 C 0.147071 3 H 0.070773 4 H 0.062596 5 H 0.048520 6 C 0.180098 7 H 0.070445 8 H 0.070445 9 H 0.061352 10 C 0.147071 11 H 0.070773 12 H 0.048520 13 H 0.062596 14 O -0.378345 15 H 0.300874 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.037213 2 C 0.328960 6 C 0.382340 10 C 0.328960 14 O -0.077472 Electronic spatial extent (au): = 415.2138 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2990 Y= -1.4390 Z= 0.0000 Tot= 1.9385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0023 YY= -22.7195 ZZ= -24.0906 XY= -3.1007 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7315 YY= 1.5513 ZZ= 0.1802 XY= -3.1007 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7327 YYY= 1.4119 ZZZ= 0.0000 XYY= 2.5075 XXY= -5.9914 XXZ= 0.0000 XZZ= -0.4749 YZZ= -1.8931 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.0418 YYYY= -159.9039 ZZZZ= -159.8253 XXXY= -11.0076 XXXZ= 0.0000 YYYX= -5.2770 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.9073 XXZZ= -53.7182 YYZZ= -53.8117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.1908 N-N= 2.140575695307D+02 E-N=-1.000241481495D+03 KE= 2.476781770529D+02 Symmetry A' KE= 1.986053829939D+02 Symmetry A" KE= 4.907279405899D+01 Exact polarizability: 42.736 -0.980 42.863 0.000 0.000 41.013 Approx polarizability: 61.865 -0.505 56.300 0.000 0.000 52.543 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 --- -7.2194 -5.1221 -4.3067 -0.0008 -0.0003 0.0010 Low frequencies --- 201.8952 276.9002 280.5348 Diagonal vibrational polarizability: 3.8583887 1.7299043 39.6974738 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 -- 201.8952 276.8998 280.5348 Red. masses -- 1.0137 1.0494 1.0504 Frc consts -- 0.0243 0.0474 0.0487 IR Inten -- 3.4851 1.4136 0.0816 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 0.01 3 1 -0.25 0.15 0.02 -0.18 0.14 0.02 0.37 -0.20 -0.03 4 1 -0.01 -0.27 -0.16 0.03 -0.27 -0.11 0.03 0.35 0.24 5 1 0.25 0.08 0.12 0.28 0.07 0.12 -0.31 -0.11 -0.16 6 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 7 1 0.32 0.08 -0.18 -0.35 -0.08 0.20 -0.06 0.00 0.00 8 1 -0.32 -0.08 -0.18 0.35 0.08 0.20 -0.06 0.00 0.00 9 1 0.00 0.00 0.40 0.00 0.00 -0.42 -0.04 -0.05 0.00 10 6 0.00 0.01 -0.01 -0.04 0.01 0.01 0.02 0.00 -0.01 11 1 0.25 -0.15 0.02 0.18 -0.14 0.02 0.37 -0.20 0.03 12 1 -0.25 -0.08 0.12 -0.28 -0.07 0.12 -0.31 -0.11 0.16 13 1 0.01 0.27 -0.16 -0.03 0.27 -0.11 0.03 0.35 -0.24 14 8 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 15 1 0.00 0.00 -0.15 0.00 0.00 0.08 0.01 0.02 0.00 4 5 6 A" A' A" Frequencies -- 322.6389 365.0872 366.4727 Red. masses -- 1.1077 2.4941 2.4507 Frc consts -- 0.0679 0.1959 0.1939 IR Inten -- 136.8193 1.9356 0.0268 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.01 0.07 0.13 0.12 0.12 -0.11 0.00 3 1 0.04 -0.01 0.00 0.09 0.35 -0.02 0.20 -0.18 0.00 4 1 0.00 0.02 0.03 0.07 0.06 0.20 0.13 -0.20 0.14 5 1 0.01 0.00 0.00 0.16 0.16 0.32 0.19 -0.09 -0.17 6 6 0.00 0.00 -0.04 -0.13 -0.08 0.00 0.00 0.00 -0.20 7 1 -0.10 0.00 0.01 -0.21 -0.01 0.00 0.03 0.20 -0.32 8 1 0.10 0.00 0.01 -0.21 -0.01 0.00 -0.03 -0.20 -0.32 9 1 0.00 0.00 -0.14 -0.13 -0.23 0.00 0.00 0.00 -0.18 10 6 0.00 0.00 0.01 0.07 0.13 -0.12 -0.12 0.11 0.00 11 1 -0.04 0.01 0.00 0.09 0.35 0.02 -0.20 0.18 0.00 12 1 -0.01 0.00 0.00 0.16 0.16 -0.32 -0.19 0.09 -0.17 13 1 0.00 -0.02 0.03 0.07 0.06 -0.20 -0.13 0.20 0.14 14 8 0.00 0.00 0.07 0.00 -0.16 0.00 0.00 0.00 0.16 15 1 0.00 0.00 -0.97 -0.12 -0.21 0.00 0.00 0.00 0.35 7 8 9 A' A" A' Frequencies -- 449.0299 483.7205 487.0554 Red. masses -- 2.4252 3.2187 2.8775 Frc consts -- 0.2881 0.4437 0.4022 IR Inten -- 0.8814 7.1706 12.1904 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.01 0.00 0.00 0.00 0.16 -0.01 -0.15 0.00 2 6 -0.10 0.06 -0.07 -0.12 -0.14 0.12 -0.06 0.02 0.13 3 1 -0.23 0.01 0.02 -0.23 -0.26 0.25 -0.04 0.19 0.02 4 1 -0.10 0.22 -0.32 -0.12 -0.10 -0.05 -0.06 0.14 0.11 5 1 -0.26 0.00 0.03 -0.16 -0.15 0.01 -0.14 -0.01 0.35 6 6 -0.09 -0.12 0.00 0.00 0.00 -0.12 0.14 -0.17 0.00 7 1 -0.24 0.00 0.00 -0.05 0.25 -0.23 0.25 -0.23 -0.01 8 1 -0.24 0.00 0.00 0.05 -0.25 -0.23 0.25 -0.23 0.01 9 1 -0.10 -0.40 0.00 0.00 0.00 -0.20 0.15 0.05 0.00 10 6 -0.10 0.06 0.07 0.12 0.14 0.12 -0.06 0.02 -0.13 11 1 -0.23 0.01 -0.02 0.23 0.26 0.25 -0.04 0.19 -0.02 12 1 -0.26 0.00 -0.03 0.16 0.15 0.01 -0.14 -0.01 -0.35 13 1 -0.10 0.22 0.32 0.12 0.10 -0.05 -0.06 0.14 -0.11 14 8 0.18 0.01 0.00 0.00 0.00 -0.21 -0.03 0.19 0.00 15 1 0.18 0.01 0.00 0.00 0.00 -0.17 0.27 0.30 0.00 10 11 12 A' A' A" Frequencies -- 740.7161 933.3875 942.0035 Red. masses -- 4.4863 2.9720 2.2726 Frc consts -- 1.4502 1.5255 1.1881 IR Inten -- 4.8997 22.0552 9.3502 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 0.00 -0.15 0.20 0.00 0.00 0.00 0.21 2 6 -0.09 -0.14 0.24 -0.06 0.02 0.05 0.09 0.10 -0.10 3 1 -0.11 -0.14 0.25 0.06 -0.16 0.11 -0.16 -0.14 0.17 4 1 -0.09 -0.10 0.17 -0.06 -0.27 0.27 0.09 0.15 -0.39 5 1 -0.09 -0.14 0.23 0.18 0.13 -0.35 -0.08 0.04 -0.19 6 6 -0.09 0.27 0.00 0.07 -0.21 0.00 0.00 0.00 0.06 7 1 -0.12 0.28 0.01 0.00 -0.13 -0.01 -0.07 0.35 -0.09 8 1 -0.12 0.28 -0.01 0.00 -0.13 0.01 0.07 -0.35 -0.09 9 1 -0.09 0.18 0.00 0.07 -0.16 0.00 0.00 0.00 -0.11 10 6 -0.09 -0.14 -0.24 -0.06 0.02 -0.05 -0.09 -0.10 -0.10 11 1 -0.11 -0.14 -0.25 0.06 -0.16 -0.11 0.16 0.14 0.17 12 1 -0.09 -0.14 -0.23 0.18 0.13 0.35 0.08 -0.04 -0.19 13 1 -0.09 -0.10 -0.17 -0.06 -0.27 -0.27 -0.09 -0.15 -0.39 14 8 0.22 0.00 0.00 0.16 0.02 0.00 0.00 0.00 0.00 15 1 0.15 -0.03 0.00 -0.17 -0.11 0.00 0.00 0.00 -0.04 13 14 15 A' A" A' Frequencies -- 944.5737 1077.6202 1124.0969 Red. masses -- 3.0366 1.1939 1.2924 Frc consts -- 1.5963 0.8169 0.9622 IR Inten -- 6.2157 0.0101 8.6083 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 0.15 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 2 6 0.00 -0.02 0.12 0.00 -0.06 -0.04 -0.06 0.00 -0.04 3 1 -0.11 -0.22 0.30 0.06 0.26 -0.27 0.17 0.10 -0.21 4 1 -0.01 -0.02 -0.13 0.00 0.15 0.07 -0.05 -0.12 0.27 5 1 -0.02 -0.02 -0.12 -0.05 -0.09 0.37 0.13 0.06 0.01 6 6 0.10 -0.05 0.00 0.00 0.00 0.08 0.10 0.06 0.00 7 1 -0.19 0.15 0.03 -0.06 0.38 -0.10 -0.25 0.21 0.07 8 1 -0.19 0.15 -0.03 0.06 -0.38 -0.10 -0.25 0.21 -0.07 9 1 0.10 -0.55 0.00 0.00 0.00 -0.16 0.08 -0.52 0.00 10 6 0.00 -0.02 -0.12 0.00 0.06 -0.04 -0.06 0.00 0.04 11 1 -0.11 -0.22 -0.30 -0.06 -0.26 -0.27 0.17 0.10 0.21 12 1 -0.02 -0.02 0.12 0.05 0.09 0.37 0.13 0.06 -0.01 13 1 -0.01 -0.02 0.13 0.00 -0.15 0.07 -0.05 -0.12 -0.27 14 8 -0.21 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.19 0.01 0.00 0.00 0.00 0.01 0.26 0.10 0.00 16 17 18 A" A' A' Frequencies -- 1138.5711 1241.8800 1279.1274 Red. masses -- 1.3505 1.5105 1.9429 Frc consts -- 1.0315 1.3726 1.8729 IR Inten -- 0.0868 20.9393 7.2488 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.06 -0.03 0.13 0.00 0.20 0.06 0.00 2 6 0.09 -0.05 0.04 0.01 -0.10 -0.03 -0.10 -0.02 -0.02 3 1 -0.20 0.04 0.12 -0.03 0.25 -0.23 0.22 0.05 -0.22 4 1 0.08 0.27 -0.38 0.02 0.23 0.03 -0.08 -0.08 0.31 5 1 -0.25 -0.18 0.25 -0.08 -0.14 0.38 0.23 0.09 0.06 6 6 0.00 0.00 -0.05 0.05 -0.03 0.00 -0.10 -0.04 0.00 7 1 0.04 -0.22 0.04 -0.07 0.06 0.01 0.27 -0.12 -0.12 8 1 -0.04 0.22 0.04 -0.07 0.06 -0.01 0.27 -0.12 0.12 9 1 0.00 0.00 0.08 0.04 -0.10 0.00 -0.09 0.40 0.00 10 6 -0.09 0.05 0.04 0.01 -0.10 0.03 -0.10 -0.02 0.02 11 1 0.20 -0.04 0.12 -0.03 0.25 0.23 0.22 0.05 0.22 12 1 0.25 0.18 0.25 -0.08 -0.14 -0.38 0.23 0.09 -0.06 13 1 -0.08 -0.27 -0.38 0.02 0.23 -0.03 -0.08 -0.08 -0.31 14 8 0.00 0.00 0.02 0.02 0.03 0.00 -0.03 -0.01 0.00 15 1 0.00 0.00 0.01 -0.47 -0.15 0.00 -0.01 0.00 0.00 19 20 21 A" A' A" Frequencies -- 1282.2161 1433.3444 1445.0524 Red. masses -- 2.0795 1.2202 1.1411 Frc consts -- 2.0143 1.4770 1.4039 IR Inten -- 0.1049 31.6488 3.7380 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.22 -0.03 0.05 0.00 0.00 0.00 -0.03 2 6 -0.01 -0.03 -0.09 0.00 -0.04 0.03 0.03 0.03 -0.06 3 1 0.04 0.12 -0.21 -0.02 0.19 -0.11 -0.29 -0.22 0.26 4 1 0.00 0.10 0.19 0.00 0.23 -0.15 0.03 -0.12 0.41 5 1 0.06 -0.01 0.24 0.11 0.01 -0.18 -0.15 -0.05 0.27 6 6 0.00 0.00 -0.14 0.01 -0.07 0.00 0.00 0.00 0.01 7 1 -0.02 -0.46 0.12 -0.11 0.25 -0.11 0.05 0.00 -0.02 8 1 0.02 0.46 0.12 -0.11 0.25 0.11 -0.05 0.00 -0.02 9 1 0.00 0.00 0.35 0.01 0.34 0.00 0.00 0.00 -0.10 10 6 0.01 0.03 -0.09 0.00 -0.04 -0.03 -0.03 -0.03 -0.06 11 1 -0.04 -0.12 -0.21 -0.02 0.19 0.11 0.29 0.22 0.26 12 1 -0.06 0.01 0.24 0.11 0.01 0.18 0.15 0.05 0.27 13 1 0.00 -0.10 0.19 0.00 0.23 0.15 -0.03 0.12 0.41 14 8 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.57 0.18 0.00 0.00 0.00 -0.01 22 23 24 A' A" A' Frequencies -- 1452.9062 1473.7761 1484.4080 Red. masses -- 1.1949 1.0475 1.1536 Frc consts -- 1.4862 1.3405 1.4976 IR Inten -- 19.9423 0.7711 6.0447 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.08 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 2 6 0.02 -0.02 -0.03 0.01 0.03 0.00 -0.02 -0.02 0.06 3 1 -0.27 0.01 0.10 0.15 -0.01 -0.05 0.27 0.16 -0.20 4 1 0.03 0.13 0.24 0.00 -0.36 -0.09 -0.03 0.04 -0.38 5 1 -0.02 -0.03 0.07 -0.29 -0.09 0.10 0.08 0.02 -0.17 6 6 -0.04 0.04 0.00 0.00 0.00 -0.04 -0.03 0.06 0.00 7 1 0.25 -0.24 0.02 -0.30 0.13 0.04 0.20 -0.23 0.05 8 1 0.25 -0.24 -0.02 0.30 -0.13 0.04 0.20 -0.23 -0.05 9 1 -0.04 -0.40 0.00 0.00 0.00 0.48 -0.03 -0.40 0.00 10 6 0.02 -0.02 0.03 -0.01 -0.03 0.00 -0.02 -0.02 -0.06 11 1 -0.27 0.01 -0.10 -0.15 0.01 -0.05 0.27 0.16 0.20 12 1 -0.02 -0.03 -0.07 0.29 0.09 0.10 0.08 0.02 0.17 13 1 0.03 0.13 -0.24 0.00 0.36 -0.09 -0.03 0.04 0.38 14 8 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.48 0.15 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 25 26 27 A" A' A" Frequencies -- 1488.6680 1492.4015 1504.8233 Red. masses -- 1.0431 1.0408 1.0516 Frc consts -- 1.3619 1.3658 1.4030 IR Inten -- 1.3174 1.4412 28.1478 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 2 6 -0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.00 3 1 0.31 -0.38 0.08 0.08 -0.21 0.08 -0.15 -0.09 0.12 4 1 -0.03 0.02 -0.22 -0.01 0.23 -0.07 0.00 0.32 0.10 5 1 0.21 0.08 0.38 0.28 0.10 0.16 0.27 0.09 -0.03 6 6 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 -0.03 7 1 0.04 -0.02 -0.01 -0.27 -0.30 0.29 -0.32 0.17 0.04 8 1 -0.04 0.02 -0.01 -0.27 -0.30 -0.29 0.32 -0.17 0.04 9 1 0.00 0.00 -0.07 0.02 0.20 0.00 0.00 0.00 0.50 10 6 0.03 -0.02 -0.01 -0.02 -0.01 0.01 0.01 0.02 0.00 11 1 -0.31 0.38 0.08 0.08 -0.21 -0.08 0.15 0.09 0.12 12 1 -0.21 -0.08 0.38 0.28 0.10 -0.16 -0.27 -0.09 -0.03 13 1 0.03 -0.02 -0.22 -0.01 0.23 0.07 0.00 -0.32 0.10 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.08 0.02 0.00 0.00 0.00 0.02 28 29 30 A' A' A" Frequencies -- 1522.3448 1531.6960 3085.4596 Red. masses -- 1.1109 1.0778 1.0305 Frc consts -- 1.5168 1.4898 5.7799 IR Inten -- 27.3766 58.6634 0.2056 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.08 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 0.01 -0.02 0.02 -0.01 -0.02 0.02 3 1 -0.16 -0.05 0.10 -0.23 0.31 -0.07 -0.13 -0.18 -0.27 4 1 -0.01 0.38 0.08 0.01 0.03 0.18 0.42 -0.01 -0.01 5 1 0.35 0.13 -0.15 -0.08 -0.03 -0.37 -0.16 0.42 0.02 6 6 -0.01 0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 7 1 0.15 0.17 -0.15 -0.18 -0.23 0.22 0.00 0.00 0.00 8 1 0.15 0.17 0.15 -0.18 -0.23 -0.22 0.00 0.00 0.00 9 1 -0.01 -0.18 0.00 0.01 0.15 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 0.00 0.01 -0.02 -0.02 0.01 0.02 0.02 11 1 -0.16 -0.05 -0.10 -0.23 0.31 0.07 0.13 0.18 -0.27 12 1 0.35 0.13 0.15 -0.08 -0.03 0.37 0.16 -0.42 0.02 13 1 -0.01 0.38 -0.08 0.01 0.03 -0.18 -0.42 0.01 -0.01 14 8 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.32 -0.10 0.00 -0.17 -0.05 0.00 0.00 0.00 0.00 31 32 33 A' A' A" Frequencies -- 3089.8224 3101.7907 3182.4528 Red. masses -- 1.0305 1.0303 1.1091 Frc consts -- 5.7964 5.8404 6.6186 IR Inten -- 0.3971 0.5147 0.0777 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.05 -0.04 -0.01 3 1 -0.13 -0.17 -0.27 -0.04 -0.05 -0.08 0.04 0.03 0.06 4 1 0.40 -0.01 -0.01 0.11 0.00 0.00 -0.48 0.00 0.01 5 1 -0.15 0.40 0.02 -0.05 0.13 0.00 -0.17 0.47 0.02 6 6 0.01 -0.01 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 7 1 0.06 0.07 0.13 -0.20 -0.23 -0.44 0.00 -0.01 -0.01 8 1 0.06 0.07 -0.13 -0.20 -0.23 0.44 0.00 0.01 -0.01 9 1 -0.19 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.05 0.04 -0.01 11 1 -0.13 -0.17 0.27 -0.04 -0.05 0.08 -0.04 -0.03 0.06 12 1 -0.15 0.40 -0.02 -0.05 0.13 0.00 0.17 -0.47 0.02 13 1 0.40 -0.01 0.01 0.11 0.00 0.00 0.48 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 3188.0226 3204.7871 3204.8291 Red. masses -- 1.1084 1.1093 1.1109 Frc consts -- 6.6373 6.7126 6.7225 IR Inten -- 0.2146 0.1890 0.2333 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 -0.01 -0.04 -0.04 -0.04 0.03 0.03 0.03 3 1 0.04 0.03 0.06 0.22 0.29 0.46 -0.18 -0.24 -0.37 4 1 -0.48 0.00 0.01 0.29 -0.01 -0.01 -0.21 0.01 0.01 5 1 -0.17 0.47 0.02 -0.07 0.17 0.00 0.07 -0.17 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.03 -0.06 -0.02 0.00 7 1 0.02 0.03 0.05 -0.07 -0.08 -0.15 0.09 0.11 0.22 8 1 0.02 0.03 -0.05 0.07 0.08 -0.15 0.09 0.11 -0.22 9 1 0.07 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 10 6 0.05 -0.04 0.01 0.04 0.04 -0.04 0.03 0.03 -0.03 11 1 0.04 0.03 -0.06 -0.22 -0.29 0.46 -0.18 -0.24 0.37 12 1 -0.17 0.47 -0.02 0.07 -0.17 0.00 0.07 -0.17 0.00 13 1 -0.48 0.00 -0.01 -0.29 0.01 -0.01 -0.21 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A" A' Frequencies -- 3210.5503 3213.7715 3714.1492 Red. masses -- 1.1100 1.1100 1.0681 Frc consts -- 6.7410 6.7544 8.6809 IR Inten -- 1.6178 0.9769 68.2871 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 3 1 0.14 0.18 0.28 -0.06 -0.08 -0.13 0.00 0.00 0.00 4 1 0.24 -0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.08 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 6 6 -0.07 -0.02 0.00 0.00 0.00 0.09 0.00 0.00 0.00 7 1 0.12 0.14 0.29 -0.26 -0.29 -0.56 0.00 0.00 0.00 8 1 0.12 0.14 -0.29 0.26 0.29 -0.56 0.00 0.00 0.00 9 1 0.61 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 -0.03 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 0.14 0.18 -0.28 0.06 0.08 -0.13 0.00 0.00 0.00 12 1 -0.03 0.08 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 13 1 0.24 -0.01 0.01 0.07 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.93 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 76.07624 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 370.93763 371.69014 388.00849 X 0.16106 0.00000 0.98695 Y 0.98695 0.00000 -0.16106 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23350 0.23303 0.22323 Rotational constants (GHZ): 4.86535 4.85550 4.65129 Zero-point vibrational energy 364637.2 (Joules/Mol) 87.15039 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.48 398.40 403.63 464.20 525.28 (Kelvin) 527.27 646.05 695.97 700.76 1065.72 1342.93 1355.33 1359.03 1550.45 1617.32 1638.15 1786.79 1840.38 1844.82 2062.26 2079.11 2090.41 2120.43 2135.73 2141.86 2147.23 2165.10 2190.31 2203.77 4439.28 4445.56 4462.78 4578.83 4586.85 4610.97 4611.03 4619.26 4623.89 5343.83 Zero-point correction= 0.138883 (Hartree/Particle) Thermal correction to Energy= 0.145383 Thermal correction to Enthalpy= 0.146328 Thermal correction to Gibbs Free Energy= 0.110082 Sum of electronic and zero-point Energies= -249.887393 Sum of electronic and thermal Energies= -249.880892 Sum of electronic and thermal Enthalpies= -249.879948 Sum of electronic and thermal Free Energies= -249.916194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.230 24.068 76.286 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.903 Rotational 0.889 2.981 25.484 Vibrational 89.452 18.106 11.899 Vibration 1 0.639 1.837 2.116 Vibration 2 0.678 1.716 1.553 Vibration 3 0.680 1.710 1.530 Vibration 4 0.708 1.630 1.297 Vibration 5 0.738 1.544 1.100 Vibration 6 0.739 1.541 1.095 Vibration 7 0.808 1.363 0.799 Vibration 8 0.840 1.286 0.700 Vibration 9 0.843 1.279 0.691 Q Log10(Q) Ln(Q) Total Bot 0.232288D-50 -50.633974 -116.589033 Total V=0 0.176859D+14 13.247627 30.503788 Vib (Bot) 0.107570D-62 -62.968311 -144.989893 Vib (Bot) 1 0.986900D+00 -0.005727 -0.013187 Vib (Bot) 2 0.695468D+00 -0.157723 -0.363171 Vib (Bot) 3 0.685147D+00 -0.164216 -0.378122 Vib (Bot) 4 0.581719D+00 -0.235287 -0.541768 Vib (Bot) 5 0.500338D+00 -0.300737 -0.692472 Vib (Bot) 6 0.497980D+00 -0.302788 -0.697196 Vib (Bot) 7 0.382207D+00 -0.417702 -0.961794 Vib (Bot) 8 0.344646D+00 -0.462627 -1.065239 Vib (Bot) 9 0.341299D+00 -0.466865 -1.074996 Vib (V=0) 0.819012D+01 0.913290 2.102928 Vib (V=0) 1 0.160633D+01 0.205835 0.473953 Vib (V=0) 2 0.135655D+01 0.132435 0.304944 Vib (V=0) 3 0.134819D+01 0.129751 0.298763 Vib (V=0) 4 0.126707D+01 0.102801 0.236707 Vib (V=0) 5 0.120735D+01 0.081832 0.188424 Vib (V=0) 6 0.120568D+01 0.081232 0.187044 Vib (V=0) 7 0.112935D+01 0.052829 0.121643 Vib (V=0) 8 0.110727D+01 0.044255 0.101900 Vib (V=0) 9 0.110538D+01 0.043512 0.100189 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260813D+08 7.416329 17.076728 Rotational 0.827957D+05 4.918008 11.324132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000191 0.000003295 0.000000000 2 6 0.000000831 -0.000002064 -0.000002407 3 1 -0.000000033 -0.000000192 0.000000148 4 1 -0.000000509 0.000000005 0.000000144 5 1 0.000000175 0.000001051 -0.000000079 6 6 -0.000001533 -0.000000917 0.000000000 7 1 0.000000425 0.000000041 0.000000469 8 1 0.000000425 0.000000041 -0.000000469 9 1 -0.000000394 -0.000000464 0.000000000 10 6 0.000000831 -0.000002064 0.000002407 11 1 -0.000000033 -0.000000192 -0.000000148 12 1 0.000000175 0.000001051 0.000000079 13 1 -0.000000509 0.000000005 -0.000000144 14 8 0.000000469 -0.000001026 0.000000000 15 1 -0.000000131 0.000001430 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000000978 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 --- 0.00158 0.00320 0.00329 0.00476 0.01226 Eigenvalues --- 0.01347 0.01781 0.02533 0.04049 0.05640 Eigenvalues --- 0.06334 0.06499 0.06721 0.07289 0.07794 Eigenvalues --- 0.08774 0.10617 0.10713 0.10809 0.10940 Eigenvalues --- 0.13035 0.13171 0.18883 0.19685 0.21755 Eigenvalues --- 0.25827 0.42953 0.43877 0.55690 0.62409 Eigenvalues --- 0.67251 0.68058 0.78186 0.82275 0.84679 Eigenvalues --- 0.89801 0.92866 0.93020 1.03465 Angle between quadratic step and forces= 55.39 degrees. ClnCor: largest displacement from symmetrization is 6.70D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.88D-15 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 Y1 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00707 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.85342 0.00000 0.00000 0.00000 0.00000 0.85343 Y2 -1.34669 0.00000 0.00000 0.00000 0.00000 -1.34670 Z2 -2.35931 0.00000 0.00000 -0.00001 -0.00001 -2.35931 X3 0.07135 0.00000 0.00000 0.00000 0.00000 0.07135 Y3 -0.34009 0.00000 0.00000 0.00000 0.00000 -0.34009 Z3 -3.97471 0.00000 0.00000 -0.00001 -0.00001 -3.97471 X4 2.91371 0.00000 0.00000 0.00000 0.00000 2.91371 Y4 -1.34379 0.00000 0.00000 0.00000 0.00000 -1.34379 Z4 -2.41502 0.00000 0.00000 0.00000 0.00000 -2.41503 X5 0.15522 0.00000 0.00000 0.00000 0.00000 0.15522 Y5 -3.28574 0.00000 0.00000 0.00000 0.00000 -3.28574 Z5 -2.30206 0.00000 0.00000 -0.00001 -0.00001 -2.30207 X6 0.85342 0.00000 0.00000 -0.00001 -0.00001 0.85342 Y6 2.70938 0.00000 0.00000 0.00000 0.00000 2.70937 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.09469 0.00000 0.00000 0.00000 0.00000 0.09469 Y7 3.60532 0.00000 0.00000 0.00000 0.00000 3.60532 Z7 -1.68964 0.00000 0.00000 0.00000 0.00000 -1.68964 X8 0.09469 0.00000 0.00000 0.00000 0.00000 0.09469 Y8 3.60532 0.00000 0.00000 0.00000 0.00000 3.60532 Z8 1.68964 0.00000 0.00000 0.00000 0.00000 1.68964 X9 2.91235 0.00000 0.00000 -0.00001 -0.00001 2.91234 Y9 2.74246 0.00000 0.00000 -0.00001 -0.00001 2.74245 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.85342 0.00000 0.00000 0.00000 0.00000 0.85343 Y10 -1.34669 0.00000 0.00000 0.00000 0.00000 -1.34670 Z10 2.35931 0.00000 0.00000 0.00001 0.00001 2.35931 X11 0.07135 0.00000 0.00000 0.00000 0.00000 0.07135 Y11 -0.34009 0.00000 0.00000 0.00000 0.00000 -0.34009 Z11 3.97471 0.00000 0.00000 0.00001 0.00001 3.97471 X12 0.15522 0.00000 0.00000 0.00000 0.00000 0.15522 Y12 -3.28574 0.00000 0.00000 0.00000 0.00000 -3.28574 Z12 2.30206 0.00000 0.00000 0.00001 0.00001 2.30207 X13 2.91371 0.00000 0.00000 0.00000 0.00000 2.91371 Y13 -1.34379 0.00000 0.00000 0.00000 0.00000 -1.34379 Z13 2.41502 0.00000 0.00000 0.00000 0.00000 2.41503 X14 -2.68227 0.00000 0.00000 0.00000 0.00000 -2.68227 Y14 0.18499 0.00000 0.00000 0.00000 0.00000 0.18500 Z14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X15 -3.33208 0.00000 0.00000 -0.00001 -0.00001 -3.33209 Y15 -1.54024 0.00000 0.00000 0.00001 0.00001 -1.54023 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.026064D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:13:09 2014.