Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_NME3CH2OH_FREQ2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 nosymm ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- NMe3CH2OH FREQ -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.35368 1.45231 -1.24736 H -0.78295 0.95246 -2.12089 H -0.79058 2.44667 -1.12618 N -0.8401 0.6466 -0.01232 C -0.35638 1.33809 1.23894 H -0.81476 2.3261 1.29366 H -0.64931 0.74223 2.10344 H 0.72693 1.43181 1.1844 C -2.34321 0.60616 -0.03334 H -2.67679 0.08499 -0.93164 H -2.69409 0.07591 0.85222 H -2.72832 1.62658 -0.02743 C -0.2838 -0.75016 -0.06425 H -0.63238 -1.23902 -0.97546 H 0.80361 -0.69312 -0.05218 H -0.63555 -1.30278 0.80701 O 1.01697 1.54261 -1.25478 H 1.40722 0.94127 -1.90341 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 -0.353682 1.452312 -1.247361 2 1 0 -0.782947 0.952457 -2.120886 3 1 0 -0.790581 2.446672 -1.126180 4 7 0 -0.840095 0.646602 -0.012317 5 6 0 -0.356380 1.338089 1.238941 6 1 0 -0.814761 2.326102 1.293661 7 1 0 -0.649310 0.742233 2.103436 8 1 0 0.726934 1.431808 1.184397 9 6 0 -2.343212 0.606157 -0.033342 10 1 0 -2.676789 0.084990 -0.931642 11 1 0 -2.694087 0.075909 0.852224 12 1 0 -2.728316 1.626582 -0.027427 13 6 0 -0.283800 -0.750162 -0.064249 14 1 0 -0.632378 -1.239020 -0.975462 15 1 0 0.803614 -0.693117 -0.052179 16 1 0 -0.635554 -1.302778 0.807008 17 8 0 1.016971 1.542607 -1.254778 18 1 0 1.407222 0.941268 -1.903407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094152 0.000000 3 H 1.092848 1.795042 0.000000 4 N 1.552772 2.131402 2.117403 0.000000 5 C 2.488926 3.408681 2.647883 1.509232 0.000000 6 H 2.726334 3.680631 2.422964 2.127661 1.090540 7 H 3.437943 4.231660 3.654516 2.126489 1.090048 8 H 2.661127 3.665299 2.944752 2.122322 1.088727 9 C 2.479526 2.629105 2.644325 1.503808 2.470208 10 H 2.714051 2.398632 3.028724 2.129322 3.415551 11 H 3.432235 3.641452 3.627387 2.123772 2.684683 12 H 2.675350 2.936235 2.373736 2.127432 2.704255 13 C 2.501106 2.716213 3.406504 1.504364 2.462593 14 H 2.719351 2.477345 3.692163 2.127526 3.408995 15 H 2.714896 3.082959 3.681469 2.120900 2.671774 16 H 3.448247 3.698699 4.221330 2.124432 2.690480 17 O 1.373644 2.082817 2.025121 2.407328 2.854217 18 H 1.947394 2.200969 2.775006 2.951861 3.625205 6 7 8 9 10 6 H 0.000000 7 H 1.786547 0.000000 8 H 1.785644 1.792817 0.000000 9 C 2.656183 2.730136 3.404465 0.000000 10 H 3.666293 3.708684 4.228105 1.090794 0.000000 11 H 2.964811 2.488098 3.694886 1.090185 1.783973 12 H 2.428229 3.105627 3.666771 1.090691 1.787950 13 C 3.404297 2.657009 2.709556 2.466117 2.678852 14 H 4.229926 3.661320 3.694055 2.686861 2.436091 15 H 3.680504 2.969494 2.459737 3.404553 3.673161 16 H 3.665749 2.421360 3.078434 2.695611 3.019179 17 O 3.234756 3.833366 2.458856 3.695900 3.984084 18 H 4.132338 4.508185 3.199680 4.204188 4.284470 11 12 13 14 15 11 H 0.000000 12 H 1.783128 0.000000 13 C 2.707730 3.409681 0.000000 14 H 3.052887 3.674697 1.091237 0.000000 15 H 3.693678 4.225653 1.088976 1.792354 0.000000 16 H 2.477979 3.695549 1.090048 1.783613 1.783562 17 O 4.512495 3.942159 2.892430 3.245893 2.547592 18 H 5.016282 4.592563 3.017117 3.126453 2.542165 16 17 18 16 H 0.000000 17 O 3.883042 0.000000 18 H 4.068787 0.966760 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528851 2.6802805 2.6737485 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9052546384 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706260 A.U. after 13 cycles NFock= 13 Conv=0.80D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=111111111111111111 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=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.95D+01 1.68D+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= 1.75D+00 2.23D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.50D-02 2.65D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 2.22D-05 5.47D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.70D-08 1.68D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.31D-12 3.51D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 4.35D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 288 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 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. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48764 Alpha virt. eigenvalues -- -0.12459 -0.09724 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00025 0.00603 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29679 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42201 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54796 0.56262 0.58436 Alpha virt. eigenvalues -- 0.59620 0.62401 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72207 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74218 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83375 0.89924 0.99081 1.03815 1.06078 Alpha virt. eigenvalues -- 1.19254 1.26022 1.26830 1.27807 1.30638 Alpha virt. eigenvalues -- 1.31470 1.42938 1.43203 1.55177 1.60221 Alpha virt. eigenvalues -- 1.60798 1.62959 1.63728 1.64975 1.65624 Alpha virt. eigenvalues -- 1.68973 1.69916 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85776 1.86329 1.87874 1.89285 Alpha virt. eigenvalues -- 1.90825 1.91289 1.91718 1.93147 1.93499 Alpha virt. eigenvalues -- 2.05324 2.11108 2.11933 2.14374 2.20433 Alpha virt. eigenvalues -- 2.22420 2.23112 2.27103 2.39915 2.40659 Alpha virt. eigenvalues -- 2.41756 2.44843 2.45109 2.46128 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53003 2.63703 2.66908 Alpha virt. eigenvalues -- 2.68466 2.70201 2.73454 2.74440 2.74781 Alpha virt. eigenvalues -- 2.76834 2.81846 2.97622 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25589 3.28283 3.31123 3.33347 3.79754 Alpha virt. eigenvalues -- 3.98782 4.31197 4.33470 4.34015 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733979 0.386353 0.402648 0.165881 -0.039804 -0.002215 2 H 0.386353 0.556284 -0.033448 -0.039510 0.004340 -0.000023 3 H 0.402648 -0.033448 0.530512 -0.048958 -0.004799 0.003716 4 N 0.165881 -0.039510 -0.048958 6.962875 0.234236 -0.030279 5 C -0.039804 0.004340 -0.004799 0.234236 4.938269 0.389073 6 H -0.002215 -0.000023 0.003716 -0.030279 0.389073 0.506185 7 H 0.003543 -0.000158 -0.000042 -0.029290 0.391117 -0.024011 8 H -0.005801 0.000337 -0.000241 -0.028626 0.389120 -0.021559 9 C -0.035581 0.000321 -0.000498 0.232367 -0.043570 -0.002719 10 H -0.003342 0.003943 -0.000398 -0.029725 0.003940 0.000043 11 H 0.002799 -0.000068 -0.000247 -0.027540 -0.002435 -0.000519 12 H -0.002560 -0.000732 0.004625 -0.029918 -0.003423 0.003259 13 C -0.033167 -0.005389 0.004591 0.225079 -0.046601 0.003875 14 H -0.002092 0.003611 -0.000034 -0.030477 0.003936 -0.000202 15 H -0.003737 0.000187 0.000226 -0.032513 -0.002798 0.000042 16 H 0.003678 -0.000040 -0.000144 -0.028516 -0.003367 0.000019 17 O 0.274759 -0.025108 -0.037687 -0.062564 -0.004485 -0.000239 18 H -0.025486 -0.011226 0.005453 0.000482 0.000025 0.000003 7 8 9 10 11 12 1 C 0.003543 -0.005801 -0.035581 -0.003342 0.002799 -0.002560 2 H -0.000158 0.000337 0.000321 0.003943 -0.000068 -0.000732 3 H -0.000042 -0.000241 -0.000498 -0.000398 -0.000247 0.004625 4 N -0.029290 -0.028626 0.232367 -0.029725 -0.027540 -0.029918 5 C 0.391117 0.389120 -0.043570 0.003940 -0.002435 -0.003423 6 H -0.024011 -0.021559 -0.002719 0.000043 -0.000519 0.003259 7 H 0.505069 -0.022297 -0.003286 -0.000009 0.003095 -0.000320 8 H -0.022297 0.473999 0.003707 -0.000182 0.000006 0.000017 9 C -0.003286 0.003707 4.920462 0.389135 0.391296 0.389735 10 H -0.000009 -0.000182 0.389135 0.506257 -0.023208 -0.023639 11 H 0.003095 0.000006 0.391296 -0.023208 0.496933 -0.023140 12 H -0.000320 0.000017 0.389735 -0.023639 -0.023140 0.501417 13 C -0.003245 -0.003001 -0.042119 -0.003093 -0.003452 0.004072 14 H 0.000049 0.000014 -0.003163 0.003269 -0.000343 0.000004 15 H -0.000538 0.003208 0.004101 0.000036 -0.000054 -0.000187 16 H 0.003398 -0.000308 -0.002642 -0.000387 0.002948 0.000010 17 O 0.000073 0.011027 0.002112 0.000026 -0.000081 0.000045 18 H -0.000005 -0.000289 -0.000083 -0.000013 0.000003 0.000004 13 14 15 16 17 18 1 C -0.033167 -0.002092 -0.003737 0.003678 0.274759 -0.025486 2 H -0.005389 0.003611 0.000187 -0.000040 -0.025108 -0.011226 3 H 0.004591 -0.000034 0.000226 -0.000144 -0.037687 0.005453 4 N 0.225079 -0.030477 -0.032513 -0.028516 -0.062564 0.000482 5 C -0.046601 0.003936 -0.002798 -0.003367 -0.004485 0.000025 6 H 0.003875 -0.000202 0.000042 0.000019 -0.000239 0.000003 7 H -0.003245 0.000049 -0.000538 0.003398 0.000073 -0.000005 8 H -0.003001 0.000014 0.003208 -0.000308 0.011027 -0.000289 9 C -0.042119 -0.003163 0.004101 -0.002642 0.002112 -0.000083 10 H -0.003093 0.003269 0.000036 -0.000387 0.000026 -0.000013 11 H -0.003452 -0.000343 -0.000054 0.002948 -0.000081 0.000003 12 H 0.004072 0.000004 -0.000187 0.000010 0.000045 0.000004 13 C 4.942816 0.387540 0.386616 0.392165 -0.000108 0.001972 14 H 0.387540 0.514749 -0.023884 -0.023187 -0.000480 -0.000044 15 H 0.386616 -0.023884 0.498325 -0.021881 0.010599 0.000201 16 H 0.392165 -0.023187 -0.021881 0.493671 0.000204 -0.000018 17 O -0.000108 -0.000480 0.010599 0.000204 8.022573 0.297586 18 H 0.001972 -0.000044 0.000201 -0.000018 0.297586 0.377029 Mulliken charges: 1 1 C 0.180146 2 H 0.160326 3 H 0.174727 4 N -0.403002 5 C -0.202774 6 H 0.175553 7 H 0.176859 8 H 0.200868 9 C -0.199575 10 H 0.177347 11 H 0.184007 12 H 0.180730 13 C -0.208550 14 H 0.170735 15 H 0.182052 16 H 0.184395 17 O -0.488252 18 H 0.354406 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515200 4 N -0.403002 5 C 0.350506 9 C 0.342509 13 C 0.328633 17 O -0.133846 APT charges: 1 1 C 0.702361 2 H -0.001566 3 H 0.009856 4 N -0.445080 5 C 0.172439 6 H 0.047171 7 H 0.048828 8 H 0.076067 9 C 0.181502 10 H 0.046045 11 H 0.053749 12 H 0.050266 13 C 0.165980 14 H 0.040978 15 H 0.061141 16 H 0.055081 17 O -0.576526 18 H 0.311706 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.710652 4 N -0.445080 5 C 0.344506 9 C 0.331562 13 C 0.323180 17 O -0.264820 Electronic spatial extent (au): = 779.8573 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0213 Y= 2.2488 Z= -1.4080 Tot= 4.8177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8113 YY= -31.3837 ZZ= -26.8687 XY= -4.5540 XZ= -1.6510 YZ= 0.0717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5432 YY= -3.0291 ZZ= 1.4859 XY= -4.5540 XZ= -1.6510 YZ= 0.0717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.4842 YYY= -77.7812 ZZZ= 11.6169 XYY= 10.2578 XXY= -23.5757 XXZ= 3.0228 XZZ= 22.8021 YZZ= -22.1067 YYZ= 9.8300 XYZ= 1.1016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3209 YYYY= -323.2275 ZZZZ= -207.8899 XXXY= 16.6437 XXXZ= 12.2163 YYYX= 4.7256 YYYZ= 37.3923 ZZZX= 5.9143 ZZZY= 24.5918 XXYY= -112.3397 XXZZ= -85.4856 YYZZ= -91.1454 XXYZ= 8.9918 YYXZ= 11.4314 ZZXY= 12.0563 N-N= 2.849052546384D+02 E-N=-1.231896496216D+03 KE= 2.866401862789D+02 Exact polarizability: 52.922 0.013 49.926 -2.076 0.287 51.223 Approx polarizability: 71.781 0.170 67.917 -1.911 0.856 68.679 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.6667 -8.1992 -4.7185 -0.0004 0.0009 0.0009 Low frequencies --- 130.7266 213.6672 255.6324 Diagonal vibrational polarizability: 11.3916052 19.5620089 22.3152541 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 -- 130.7264 213.6667 255.6323 Red. masses -- 2.1601 1.1214 2.6860 Frc consts -- 0.0217 0.0302 0.1034 IR Inten -- 5.1110 3.3978 28.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.07 0.00 -0.02 -0.01 0.01 -0.01 0.00 2 1 -0.22 0.33 0.06 0.05 -0.06 -0.01 -0.07 -0.05 0.06 3 1 0.22 0.19 0.27 -0.04 -0.04 -0.05 -0.01 -0.03 0.03 4 7 0.00 0.04 0.02 0.00 -0.01 -0.01 0.04 -0.02 0.06 5 6 -0.08 0.01 0.07 0.04 -0.01 -0.02 -0.03 -0.09 0.11 6 1 -0.27 -0.09 0.19 -0.19 -0.12 0.14 0.10 -0.04 0.09 7 1 0.08 -0.13 0.03 0.31 -0.15 -0.03 -0.20 -0.07 0.07 8 1 -0.10 0.21 0.03 0.01 0.24 -0.19 -0.01 -0.23 0.24 9 6 0.00 -0.04 -0.03 0.00 0.02 0.01 0.04 0.05 -0.09 10 1 0.06 -0.18 0.03 -0.02 -0.30 0.20 0.10 0.23 -0.22 11 1 -0.01 0.06 0.03 -0.01 0.35 0.21 -0.09 -0.08 -0.22 12 1 -0.05 -0.06 -0.18 0.03 0.03 -0.36 0.09 0.08 0.05 13 6 0.08 0.08 -0.02 -0.04 -0.03 0.00 -0.03 -0.05 0.13 14 1 0.27 0.15 -0.13 0.17 0.07 -0.13 0.21 0.01 0.01 15 1 0.08 0.13 0.17 -0.04 -0.08 0.28 -0.02 -0.13 0.46 16 1 -0.05 -0.03 -0.14 -0.28 -0.10 -0.14 -0.31 -0.08 0.00 17 8 0.02 -0.17 -0.10 0.00 0.06 0.02 -0.02 0.14 -0.22 18 1 -0.20 -0.20 -0.21 0.06 -0.03 0.13 -0.02 -0.28 0.17 4 5 6 A A A Frequencies -- 268.0675 287.2308 342.5881 Red. masses -- 1.0595 1.1518 1.5522 Frc consts -- 0.0449 0.0560 0.1073 IR Inten -- 1.8431 0.0316 50.1930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.02 -0.01 -0.01 -0.06 0.02 0.05 2 1 0.04 -0.06 -0.01 0.00 -0.02 -0.01 -0.07 0.09 0.01 3 1 0.00 -0.02 -0.07 -0.01 0.00 -0.04 -0.09 0.00 0.13 4 7 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 5 6 0.01 0.03 -0.02 0.01 0.03 -0.03 0.09 0.00 -0.04 6 1 -0.23 -0.09 0.13 0.29 0.17 -0.23 0.11 0.00 -0.01 7 1 0.31 -0.11 -0.02 -0.29 0.22 0.00 0.16 0.00 -0.01 8 1 -0.02 0.31 -0.20 0.05 -0.28 0.12 0.09 -0.02 -0.14 9 6 -0.01 -0.01 0.02 0.00 -0.03 0.06 0.01 0.03 -0.11 10 1 -0.02 0.35 -0.18 -0.04 -0.02 0.06 0.09 0.11 -0.18 11 1 0.03 -0.38 -0.19 0.06 -0.06 0.06 -0.09 -0.03 -0.19 12 1 -0.03 -0.02 0.45 -0.03 -0.04 0.10 0.04 0.04 -0.07 13 6 -0.01 0.01 -0.01 0.02 0.02 -0.05 0.01 -0.03 0.09 14 1 0.12 0.07 -0.09 0.36 0.19 -0.26 0.15 -0.05 0.05 15 1 -0.01 0.00 0.16 0.02 0.01 0.36 0.00 -0.03 0.25 16 1 -0.15 -0.04 -0.10 -0.31 -0.13 -0.28 -0.15 0.01 0.05 17 8 0.01 -0.02 0.02 -0.01 -0.03 0.04 -0.05 -0.04 0.05 18 1 0.04 -0.12 0.14 0.00 -0.03 0.06 -0.13 0.56 -0.54 7 8 9 A A A Frequencies -- 355.2656 393.1071 433.7308 Red. masses -- 2.1915 1.6588 2.5008 Frc consts -- 0.1630 0.1510 0.2772 IR Inten -- 4.6529 28.1735 3.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.06 0.06 0.00 -0.02 -0.05 -0.10 0.10 2 1 -0.06 0.35 -0.01 0.07 -0.01 -0.02 -0.07 -0.18 0.16 3 1 0.17 0.16 0.28 0.00 -0.03 0.00 -0.10 -0.11 0.03 4 7 0.00 -0.01 -0.01 0.04 -0.02 -0.01 0.08 -0.02 0.12 5 6 0.07 0.08 -0.08 -0.13 0.04 0.02 0.01 0.17 0.08 6 1 0.13 0.11 -0.18 -0.26 -0.02 -0.05 -0.08 0.14 -0.12 7 1 0.09 0.20 0.01 -0.17 0.02 0.00 0.02 0.29 0.17 8 1 0.07 0.01 -0.16 -0.13 0.16 0.16 0.01 0.26 0.09 9 6 0.00 -0.17 -0.01 0.04 -0.01 0.10 0.10 0.01 -0.09 10 1 0.09 -0.22 -0.01 -0.07 0.02 0.13 0.26 0.01 -0.16 11 1 0.08 -0.23 -0.02 0.15 -0.03 0.13 -0.09 0.02 -0.16 12 1 -0.16 -0.23 -0.01 0.04 -0.01 0.19 0.11 0.01 -0.19 13 6 -0.15 -0.07 0.05 -0.07 -0.07 -0.01 -0.04 -0.07 -0.15 14 1 -0.25 -0.08 0.09 -0.06 0.01 -0.05 -0.22 0.20 -0.23 15 1 -0.14 -0.25 0.03 -0.06 -0.18 0.05 -0.04 -0.20 -0.28 16 1 -0.22 0.04 0.09 -0.20 -0.07 -0.06 -0.01 -0.23 -0.24 17 8 0.05 0.05 -0.02 0.07 0.02 -0.05 -0.06 -0.01 0.00 18 1 -0.02 -0.21 0.17 0.03 0.53 -0.54 -0.07 -0.06 0.05 10 11 12 A A A Frequencies -- 448.9479 551.7642 736.4870 Red. masses -- 2.1551 3.0584 4.1979 Frc consts -- 0.2559 0.5486 1.3416 IR Inten -- 6.2529 2.2652 21.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.08 -0.11 0.07 -0.08 0.00 -0.19 0.31 2 1 0.11 -0.29 0.01 -0.12 0.10 -0.10 -0.03 -0.18 0.32 3 1 -0.08 -0.05 -0.35 -0.08 0.08 -0.08 -0.02 -0.20 0.25 4 7 -0.01 0.13 0.04 0.14 0.07 -0.12 0.01 0.02 -0.02 5 6 0.08 -0.03 0.13 -0.05 -0.04 0.00 -0.08 -0.12 -0.23 6 1 0.16 -0.01 0.32 -0.16 -0.09 0.08 -0.06 -0.11 -0.20 7 1 0.06 -0.17 0.03 -0.20 -0.21 -0.17 -0.06 -0.11 -0.22 8 1 0.08 -0.14 0.10 -0.05 0.04 0.24 -0.08 -0.11 -0.22 9 6 0.00 -0.12 -0.04 0.26 0.01 0.01 0.12 0.00 0.00 10 1 0.19 -0.24 -0.04 0.17 -0.01 0.05 0.08 -0.03 0.04 11 1 0.07 -0.19 -0.05 0.36 0.00 0.04 0.25 -0.02 0.04 12 1 -0.26 -0.22 -0.10 0.19 -0.02 0.05 0.07 -0.02 0.05 13 6 -0.11 0.14 -0.01 -0.05 0.00 0.03 -0.09 0.24 0.01 14 1 -0.16 0.20 -0.02 -0.15 -0.10 0.13 -0.07 0.23 0.01 15 1 -0.11 0.03 -0.02 -0.04 -0.25 0.07 -0.09 0.24 0.00 16 1 -0.15 0.13 -0.03 -0.20 0.24 0.13 -0.07 0.24 0.01 17 8 0.02 -0.02 -0.01 -0.13 -0.06 0.09 0.03 0.04 -0.05 18 1 0.06 0.22 -0.21 -0.08 -0.21 0.27 -0.08 -0.03 -0.06 13 14 15 A A A Frequencies -- 838.3881 931.4364 982.3399 Red. masses -- 3.2731 2.4720 2.3501 Frc consts -- 1.3555 1.2636 1.3362 IR Inten -- 95.9941 22.4471 11.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.19 -0.01 0.10 0.04 0.02 0.02 -0.05 2 1 0.02 0.05 -0.13 0.11 -0.35 0.25 -0.05 0.03 -0.03 3 1 0.03 0.08 -0.02 -0.13 0.11 -0.43 0.01 0.00 0.07 4 7 -0.10 -0.13 0.21 0.01 0.17 0.12 0.20 -0.04 0.06 5 6 -0.06 -0.08 -0.08 -0.07 -0.07 -0.16 0.04 -0.06 -0.08 6 1 -0.01 -0.05 -0.23 0.04 -0.02 0.03 -0.22 -0.17 -0.25 7 1 0.11 0.16 0.15 -0.01 -0.10 -0.16 -0.15 -0.01 -0.10 8 1 -0.07 -0.08 -0.28 -0.07 -0.13 -0.16 0.04 0.21 0.32 9 6 0.19 -0.02 0.04 -0.02 0.04 0.03 -0.18 -0.03 0.03 10 1 0.32 0.08 -0.07 0.31 -0.06 -0.03 -0.02 0.07 -0.09 11 1 -0.25 0.04 -0.09 -0.06 -0.07 -0.05 -0.41 0.01 -0.03 12 1 0.34 0.04 -0.09 -0.28 -0.05 -0.07 0.05 0.06 -0.08 13 6 -0.07 0.11 0.04 0.09 -0.15 0.02 0.03 0.12 0.02 14 1 -0.03 0.27 -0.06 -0.09 0.06 -0.03 -0.25 0.29 0.04 15 1 -0.08 0.28 -0.06 0.09 -0.27 -0.06 0.06 -0.39 -0.03 16 1 0.13 -0.22 -0.08 0.01 -0.18 -0.03 -0.17 0.14 -0.05 17 8 -0.03 -0.02 0.02 0.02 -0.01 0.00 -0.04 -0.01 0.01 18 1 0.11 0.09 -0.01 -0.20 -0.09 -0.06 0.07 0.03 0.04 16 17 18 A A A Frequencies -- 1032.6962 1075.1506 1122.3228 Red. masses -- 1.2967 1.1954 1.4482 Frc consts -- 0.8148 0.8141 1.0748 IR Inten -- 20.1243 0.3434 38.1923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.05 0.00 0.01 0.00 0.08 0.01 -0.02 2 1 0.24 -0.32 0.17 0.02 -0.03 0.01 -0.07 -0.04 0.09 3 1 -0.26 0.05 -0.37 -0.03 0.00 -0.03 0.13 0.03 0.02 4 7 0.00 -0.06 -0.02 0.00 -0.01 0.00 0.04 0.01 0.02 5 6 0.01 -0.03 0.05 0.07 -0.04 0.00 -0.03 -0.08 0.03 6 1 -0.03 -0.03 -0.22 -0.23 -0.16 -0.29 0.02 -0.03 -0.31 7 1 0.08 0.19 0.22 -0.15 0.09 0.02 0.18 0.27 0.35 8 1 -0.01 0.07 -0.09 0.06 0.26 0.29 -0.06 0.06 -0.23 9 6 0.00 -0.04 -0.02 0.00 0.06 0.04 -0.03 0.06 -0.08 10 1 -0.20 0.06 0.00 0.36 -0.09 -0.01 -0.21 -0.16 0.12 11 1 -0.05 0.09 0.04 -0.02 -0.15 -0.09 0.50 -0.04 0.07 12 1 0.24 0.05 0.03 -0.34 -0.07 -0.10 -0.32 -0.05 0.17 13 6 0.00 0.04 -0.04 -0.06 -0.02 -0.04 0.01 0.01 0.01 14 1 0.01 -0.19 0.07 0.24 -0.29 -0.01 -0.02 0.04 0.00 15 1 0.00 -0.06 0.11 -0.09 0.38 0.10 0.02 -0.07 -0.01 16 1 -0.11 0.27 0.06 0.13 0.04 0.08 0.00 -0.01 0.00 17 8 0.03 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.02 0.00 18 1 -0.36 -0.16 -0.10 -0.03 -0.02 -0.01 0.21 0.11 0.07 19 20 21 A A A Frequencies -- 1132.6410 1183.9023 1219.0913 Red. masses -- 1.2694 3.3416 1.2610 Frc consts -- 0.9595 2.7596 1.1042 IR Inten -- 6.6243 90.6166 8.1315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 0.32 0.03 0.07 0.03 -0.02 -0.01 2 1 -0.23 0.05 0.04 0.48 -0.15 0.10 0.34 0.17 -0.28 3 1 0.22 0.05 0.04 0.19 -0.01 0.01 -0.23 -0.17 0.20 4 7 -0.03 0.04 0.01 -0.02 0.00 -0.01 -0.01 -0.06 -0.04 5 6 -0.04 -0.02 0.02 0.00 0.07 -0.04 -0.04 0.01 0.03 6 1 0.07 0.03 -0.07 0.06 0.08 0.32 0.09 0.07 0.04 7 1 0.11 0.11 0.16 -0.04 -0.20 -0.25 0.10 0.01 0.08 8 1 -0.05 -0.04 -0.21 0.03 -0.11 0.15 -0.04 -0.10 -0.16 9 6 0.01 -0.01 0.06 0.00 -0.05 0.04 0.00 0.08 0.05 10 1 0.25 0.06 -0.06 0.02 0.09 -0.05 0.33 -0.09 0.02 11 1 -0.27 -0.03 -0.06 -0.21 0.03 0.01 0.01 -0.16 -0.09 12 1 0.04 0.01 -0.12 0.16 0.02 -0.06 -0.33 -0.05 -0.10 13 6 0.05 0.00 -0.09 -0.02 -0.01 -0.06 0.05 0.04 0.00 14 1 -0.01 -0.33 0.11 0.12 -0.29 0.03 -0.13 0.08 0.05 15 1 0.06 -0.23 0.17 -0.03 0.07 0.13 0.06 -0.24 -0.01 16 1 -0.21 0.46 0.09 0.04 0.16 0.07 -0.11 0.06 -0.05 17 8 0.01 0.00 -0.01 -0.25 -0.03 -0.03 -0.01 0.01 0.01 18 1 0.32 0.14 0.06 0.00 0.13 0.01 -0.39 -0.14 -0.08 22 23 24 A A A Frequencies -- 1275.7533 1289.2324 1329.4867 Red. masses -- 2.0420 1.8702 1.7318 Frc consts -- 1.9581 1.8315 1.8035 IR Inten -- 5.9786 1.5446 19.4236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 -0.02 0.02 -0.04 0.02 -0.09 -0.05 2 1 -0.13 -0.06 0.06 -0.09 -0.09 0.06 0.19 0.33 -0.39 3 1 -0.19 -0.06 0.09 -0.08 -0.02 0.11 -0.06 -0.17 0.27 4 7 0.21 -0.04 0.04 -0.06 -0.10 0.15 0.01 0.15 0.10 5 6 -0.12 0.05 -0.02 0.04 0.06 -0.07 0.00 -0.06 -0.03 6 1 0.30 0.22 0.28 -0.11 -0.03 0.27 -0.01 -0.05 -0.09 7 1 0.28 -0.13 -0.01 -0.15 -0.16 -0.28 -0.01 0.13 0.10 8 1 -0.09 -0.30 -0.25 0.07 -0.08 0.27 -0.01 0.13 0.03 9 6 -0.07 0.01 0.00 0.02 0.05 -0.09 0.00 -0.06 -0.04 10 1 0.04 -0.05 0.00 -0.18 -0.19 0.13 -0.20 0.09 -0.05 11 1 0.00 -0.04 0.00 0.35 0.00 0.01 0.02 0.20 0.12 12 1 -0.04 0.02 0.01 -0.19 -0.03 0.22 0.20 0.02 0.14 13 6 -0.10 0.00 -0.05 0.04 0.04 -0.08 -0.01 -0.05 -0.05 14 1 0.29 -0.27 -0.05 -0.09 -0.25 0.12 0.06 -0.14 -0.02 15 1 -0.12 0.33 0.11 0.05 -0.20 0.21 -0.02 0.11 0.14 16 1 0.22 0.05 0.12 -0.14 0.31 0.02 0.05 0.14 0.09 17 8 0.03 -0.01 0.01 0.03 0.00 0.00 0.00 0.03 0.02 18 1 -0.01 -0.04 0.02 0.01 -0.01 -0.01 -0.45 -0.13 -0.11 25 26 27 A A A Frequencies -- 1397.2447 1432.8504 1444.7528 Red. masses -- 1.1759 1.1985 1.1430 Frc consts -- 1.3526 1.4498 1.4057 IR Inten -- 17.2297 3.0897 6.6127 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.04 0.06 0.02 -0.07 0.00 0.00 0.00 2 1 -0.36 -0.07 0.14 -0.37 -0.34 0.35 0.03 0.02 -0.02 3 1 0.60 0.20 -0.18 -0.30 -0.22 0.51 -0.05 -0.02 0.03 4 7 0.00 -0.03 -0.01 -0.02 0.04 -0.04 0.00 0.03 0.02 5 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.03 0.02 0.06 6 1 -0.01 0.01 0.00 0.02 -0.01 0.06 -0.18 -0.06 -0.27 7 1 0.05 -0.03 -0.01 0.00 0.10 0.07 -0.23 -0.20 -0.20 8 1 0.00 -0.06 0.02 0.00 0.08 0.06 0.01 -0.12 -0.37 9 6 -0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 -0.01 0.00 10 1 0.02 -0.04 0.03 -0.18 0.10 0.02 0.03 0.01 -0.02 11 1 0.03 -0.09 -0.04 -0.22 0.04 -0.05 0.05 0.01 0.03 12 1 0.03 0.02 -0.04 -0.16 -0.08 -0.07 0.06 0.02 0.01 13 6 -0.01 0.02 0.00 0.00 0.01 0.00 -0.04 0.07 0.00 14 1 0.02 -0.04 0.02 0.01 -0.06 0.04 0.23 -0.33 0.10 15 1 0.00 -0.05 -0.01 0.01 -0.09 -0.01 0.00 -0.45 0.04 16 1 0.03 -0.06 -0.03 0.03 -0.10 -0.05 0.30 -0.32 -0.11 17 8 -0.01 0.05 0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 1 -0.58 -0.10 -0.16 -0.12 -0.06 -0.01 0.03 0.01 0.00 28 29 30 A A A Frequencies -- 1452.0472 1486.1894 1495.8844 Red. masses -- 1.1445 1.0445 1.0611 Frc consts -- 1.4218 1.3593 1.3989 IR Inten -- 9.2775 0.1024 5.3161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 2 1 -0.02 -0.05 0.04 0.01 -0.02 0.00 0.03 -0.09 0.02 3 1 -0.07 -0.03 0.07 0.00 0.00 0.02 0.03 0.01 0.10 4 7 -0.04 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.03 -0.05 0.03 -0.01 -0.01 0.02 0.02 0.01 6 1 0.13 0.03 0.25 -0.15 -0.11 0.35 -0.24 -0.10 -0.01 7 1 0.14 0.22 0.19 -0.35 0.30 0.08 -0.05 0.03 0.00 8 1 -0.01 0.15 0.31 0.01 0.01 -0.26 0.03 -0.24 -0.11 9 6 -0.07 -0.01 0.00 -0.01 0.02 0.01 -0.03 -0.02 0.04 10 1 0.39 -0.03 -0.15 -0.12 -0.14 0.14 -0.05 0.45 -0.23 11 1 0.39 -0.07 0.14 0.01 -0.30 -0.17 0.40 -0.07 0.16 12 1 0.39 0.16 -0.03 0.17 0.08 -0.16 -0.04 -0.02 -0.50 13 6 -0.01 0.04 0.00 -0.03 -0.02 -0.01 0.02 -0.02 -0.02 14 1 0.09 -0.16 0.06 0.14 0.26 -0.21 -0.25 0.04 0.06 15 1 0.01 -0.23 -0.01 -0.01 -0.15 0.08 0.00 0.20 0.18 16 1 0.10 -0.18 -0.08 0.25 0.21 0.24 -0.04 -0.01 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2724 1503.6513 1513.6121 Red. masses -- 1.1033 1.0825 1.0907 Frc consts -- 1.4650 1.4420 1.4723 IR Inten -- 3.4940 1.1513 25.4906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.02 0.01 -0.02 -0.06 0.00 0.00 2 1 0.11 0.08 -0.10 -0.09 -0.08 0.08 0.31 -0.21 -0.05 3 1 0.09 0.06 -0.12 -0.06 -0.05 0.13 0.30 0.13 0.17 4 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 0.00 5 6 -0.01 0.01 -0.05 0.02 0.03 0.02 0.01 -0.02 -0.02 6 1 -0.21 -0.10 0.14 -0.33 -0.13 -0.04 0.02 -0.03 0.36 7 1 0.30 0.20 0.21 -0.04 0.03 0.00 -0.30 0.26 0.08 8 1 0.03 -0.31 0.31 0.04 -0.33 -0.13 -0.02 0.13 -0.21 9 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 0.01 0.00 -0.01 10 1 -0.21 0.22 -0.03 0.32 -0.06 -0.10 -0.02 0.01 0.00 11 1 -0.11 0.12 0.02 0.07 0.19 0.15 -0.10 0.11 0.02 12 1 -0.31 -0.14 -0.10 0.10 0.04 0.25 -0.12 -0.05 0.09 13 6 -0.03 0.03 0.01 0.01 -0.03 0.03 0.01 0.03 0.01 14 1 0.32 -0.05 -0.08 0.26 0.08 -0.14 -0.02 -0.28 0.17 15 1 0.00 -0.31 -0.15 0.01 0.08 -0.43 0.00 0.13 -0.18 16 1 0.14 -0.01 0.05 -0.29 0.25 0.07 -0.24 -0.19 -0.23 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.04 0.02 0.00 -0.05 -0.03 0.00 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1521.4131 1530.1499 1540.4999 Red. masses -- 1.0549 1.0766 1.0727 Frc consts -- 1.4386 1.4852 1.4999 IR Inten -- 33.0736 16.9708 51.1681 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 -0.02 0.03 0.04 -0.01 0.01 2 1 -0.08 0.00 0.04 -0.32 0.35 -0.01 -0.23 0.26 -0.02 3 1 0.04 0.03 -0.09 -0.28 -0.11 -0.36 -0.19 -0.07 -0.27 4 7 0.00 -0.04 -0.02 0.02 0.00 -0.01 0.00 -0.03 0.04 5 6 0.01 -0.01 0.01 0.02 0.01 -0.02 0.00 -0.02 0.00 6 1 0.11 0.03 0.15 -0.25 -0.13 0.23 0.25 0.10 0.10 7 1 -0.19 0.06 -0.02 -0.07 0.25 0.13 -0.21 -0.04 -0.09 8 1 -0.02 0.18 -0.12 0.03 -0.22 -0.07 -0.04 0.33 -0.11 9 6 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 10 1 0.26 0.20 -0.23 0.04 -0.10 0.04 -0.12 0.24 -0.09 11 1 0.00 0.45 0.27 -0.12 0.04 -0.02 0.16 -0.03 0.05 12 1 -0.28 -0.12 0.24 0.01 0.00 0.13 -0.12 -0.05 -0.26 13 6 -0.01 0.00 -0.02 0.02 0.02 -0.01 0.00 0.01 0.02 14 1 -0.07 0.22 -0.10 -0.25 -0.15 0.18 0.28 -0.11 -0.03 15 1 0.00 -0.12 0.27 0.00 0.15 0.15 0.00 -0.04 -0.39 16 1 0.29 0.07 0.15 -0.05 -0.21 -0.17 -0.23 0.10 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.01 0.00 37 38 39 A A A Frequencies -- 3074.3399 3085.3318 3088.6175 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8794 5.7857 5.7960 IR Inten -- 8.9890 1.8089 2.2455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.29 0.36 0.61 0.04 0.06 0.09 0.02 0.03 0.05 3 1 0.23 -0.54 -0.08 0.03 -0.07 -0.01 0.03 -0.06 -0.01 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 6 1 -0.02 0.03 0.00 -0.04 0.08 0.00 -0.14 0.31 0.01 7 1 -0.01 -0.02 0.02 -0.02 -0.04 0.06 -0.09 -0.18 0.26 8 1 0.02 0.00 0.00 0.06 0.00 0.00 0.27 0.02 -0.02 9 6 0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 10 1 -0.04 -0.06 -0.11 0.15 0.25 0.44 0.05 0.08 0.13 11 1 -0.03 -0.05 0.08 0.15 0.24 -0.40 0.05 0.08 -0.13 12 1 -0.04 0.12 0.00 0.17 -0.48 0.00 0.06 -0.17 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 14 1 -0.02 -0.02 -0.05 -0.09 -0.13 -0.24 0.16 0.22 0.43 15 1 0.03 0.00 0.00 0.21 0.01 0.00 -0.40 -0.03 0.00 16 1 -0.01 -0.02 0.03 -0.08 -0.12 0.19 0.14 0.21 -0.35 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3094.7248 3146.7633 3182.0105 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8286 6.5060 6.6125 IR Inten -- 1.2515 4.2590 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.09 -0.05 0.00 0.00 0.00 2 1 -0.05 -0.06 -0.10 0.23 0.27 0.48 0.00 0.00 0.00 3 1 -0.03 0.07 0.01 -0.31 0.72 0.09 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.02 -0.01 6 1 -0.22 0.47 0.02 0.01 -0.02 0.00 0.07 -0.15 -0.01 7 1 -0.13 -0.27 0.38 -0.01 -0.02 0.03 -0.04 -0.09 0.12 8 1 0.41 0.03 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 9 6 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.05 10 1 -0.06 -0.09 -0.16 -0.01 -0.03 -0.04 0.14 0.24 0.41 11 1 -0.05 -0.08 0.14 0.00 0.00 0.00 -0.06 -0.10 0.14 12 1 -0.06 0.17 0.00 0.01 -0.04 0.00 -0.12 0.32 -0.01 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.07 14 1 -0.10 -0.13 -0.25 -0.01 -0.01 -0.02 -0.17 -0.23 -0.43 15 1 0.23 0.01 0.00 -0.01 0.00 0.00 -0.13 -0.01 0.01 16 1 -0.08 -0.12 0.19 0.01 0.02 -0.02 0.18 0.26 -0.41 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4576 3186.2765 3189.6814 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6315 6.6431 IR Inten -- 1.1389 0.4923 0.8820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.02 0.04 0.01 0.02 0.03 0.00 0.01 0.01 3 1 -0.02 0.05 0.01 -0.01 0.03 0.00 -0.01 0.03 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.01 -0.05 0.02 0.02 -0.07 0.03 6 1 0.04 -0.08 0.00 -0.17 0.36 0.02 -0.25 0.51 0.03 7 1 -0.03 -0.05 0.08 0.11 0.21 -0.29 0.15 0.29 -0.42 8 1 0.03 0.01 0.00 -0.04 -0.01 0.01 -0.09 -0.02 0.01 9 6 0.00 -0.08 -0.01 0.00 0.02 -0.07 0.00 -0.04 0.04 10 1 0.13 0.20 0.36 0.13 0.22 0.36 -0.03 -0.05 -0.08 11 1 0.07 0.10 -0.19 -0.20 -0.32 0.53 0.14 0.21 -0.36 12 1 -0.22 0.60 0.00 0.05 -0.14 -0.01 -0.11 0.29 0.01 13 6 -0.01 0.00 -0.05 0.00 0.00 -0.02 0.01 0.00 0.03 14 1 0.13 0.18 0.34 0.05 0.07 0.13 -0.06 -0.08 -0.16 15 1 0.09 0.01 -0.01 0.04 0.00 0.00 -0.09 -0.01 0.00 16 1 -0.13 -0.19 0.31 -0.05 -0.07 0.12 0.06 0.09 -0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3198.9179 3206.2482 3824.7430 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6815 6.7129 9.2033 IR Inten -- 0.1521 0.3613 105.0838 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 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 -0.01 -0.09 -0.01 0.03 0.00 0.00 0.00 6 1 -0.04 0.08 0.00 0.10 -0.24 0.00 0.00 0.00 0.00 7 1 -0.02 -0.04 0.06 0.10 0.24 -0.33 0.00 0.00 0.00 8 1 -0.20 -0.02 0.01 0.83 0.07 -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 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.09 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 14 1 0.07 0.10 0.21 0.01 0.02 0.04 0.00 0.00 0.00 15 1 0.82 0.05 0.01 0.19 0.01 0.00 0.00 0.00 0.00 16 1 0.14 0.22 -0.37 0.04 0.06 -0.10 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.62 0.67 ------------------- - 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39507 673.34042 674.98541 X 0.77355 -0.59013 0.23101 Y 0.35199 0.70322 0.61773 Z -0.52699 -0.39654 0.75169 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55289 2.68028 2.67375 Zero-point vibrational energy 443284.2 (Joules/Mol) 105.94747 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.09 307.42 367.80 385.69 413.26 (Kelvin) 492.91 511.15 565.59 624.04 645.94 793.86 1059.64 1206.25 1340.13 1413.37 1485.82 1546.90 1614.77 1629.62 1703.37 1754.00 1835.52 1854.92 1912.83 2010.32 2061.55 2078.67 2089.17 2138.29 2152.24 2159.99 2163.42 2177.75 2188.97 2201.54 2216.43 4423.28 4439.10 4443.83 4452.61 4527.48 4578.20 4581.72 4584.34 4589.23 4602.52 4613.07 5502.95 Zero-point correction= 0.168838 (Hartree/Particle) Thermal correction to Energy= 0.176527 Thermal correction to Enthalpy= 0.177471 Thermal correction to Gibbs Free Energy= 0.138225 Sum of electronic and zero-point Energies= -289.225868 Sum of electronic and thermal Energies= -289.218179 Sum of electronic and thermal Enthalpies= -289.217235 Sum of electronic and thermal Free Energies= -289.256482 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.772 28.602 82.601 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.995 22.641 16.503 Vibration 1 0.612 1.923 2.935 Vibration 2 0.644 1.820 2.012 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.609 Vibration 5 0.684 1.697 1.490 Vibration 6 0.722 1.590 1.200 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.988 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.363 0.799 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.263789D-63 -63.578744 -146.395467 Total V=0 0.120559D+15 14.081200 32.423162 Vib (Bot) 0.516532D-76 -76.286902 -175.657084 Vib (Bot) 1 0.155920D+01 0.192901 0.444171 Vib (Bot) 2 0.928185D+00 -0.032365 -0.074524 Vib (Bot) 3 0.761430D+00 -0.118370 -0.272557 Vib (Bot) 4 0.721652D+00 -0.141672 -0.326213 Vib (Bot) 5 0.666784D+00 -0.176015 -0.405289 Vib (Bot) 6 0.541118D+00 -0.266708 -0.614118 Vib (Bot) 7 0.517545D+00 -0.286052 -0.658659 Vib (Bot) 8 0.455680D+00 -0.341340 -0.785965 Vib (Bot) 9 0.400549D+00 -0.397344 -0.914919 Vib (Bot) 10 0.382302D+00 -0.417594 -0.961545 Vib (Bot) 11 0.283938D+00 -0.546777 -1.259000 Vib (V=0) 0.236070D+02 1.373042 3.161545 Vib (V=0) 1 0.213741D+01 0.329887 0.759593 Vib (V=0) 2 0.155429D+01 0.191532 0.441019 Vib (V=0) 3 0.141092D+01 0.149502 0.344242 Vib (V=0) 4 0.137794D+01 0.139231 0.320591 Vib (V=0) 5 0.133343D+01 0.124969 0.287753 Vib (V=0) 6 0.123676D+01 0.092284 0.212491 Vib (V=0) 7 0.121962D+01 0.086224 0.198539 Vib (V=0) 8 0.117649D+01 0.070590 0.162539 Vib (V=0) 9 0.114066D+01 0.057155 0.131603 Vib (V=0) 10 0.112941D+01 0.052851 0.121694 Vib (V=0) 11 0.107500D+01 0.031407 0.072317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151941D+06 5.181675 11.931248 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000123 0.000000275 0.000000043 2 1 -0.000000333 0.000000558 0.000000074 3 1 -0.000000249 0.000000136 0.000000376 4 7 0.000001504 -0.000000443 0.000000738 5 6 -0.000000539 -0.000000619 -0.000000802 6 1 0.000000096 -0.000000230 0.000000527 7 1 0.000000458 -0.000000434 0.000000029 8 1 0.000000238 -0.000000156 0.000000171 9 6 -0.000000838 0.000000289 -0.000000545 10 1 0.000000000 -0.000000026 0.000000194 11 1 0.000000131 -0.000000571 0.000000454 12 1 0.000000155 -0.000000471 0.000000586 13 6 -0.000000450 0.000000900 0.000000000 14 1 0.000000045 -0.000000012 -0.000000748 15 1 0.000000193 0.000000093 -0.000000559 16 1 0.000000395 -0.000000272 -0.000000500 17 8 -0.000000725 0.000000936 0.000000637 18 1 0.000000042 0.000000047 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000488 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 --- 0.00121 0.00272 0.00289 0.00329 0.00582 Eigenvalues --- 0.01020 0.01060 0.01629 0.01670 0.01740 Eigenvalues --- 0.04721 0.05462 0.06020 0.06269 0.06375 Eigenvalues --- 0.06512 0.06744 0.06810 0.07740 0.07887 Eigenvalues --- 0.10824 0.11007 0.11114 0.11236 0.11614 Eigenvalues --- 0.12583 0.13416 0.16541 0.19482 0.19822 Eigenvalues --- 0.21602 0.25278 0.41592 0.42432 0.44412 Eigenvalues --- 0.50169 0.62233 0.67049 0.68249 0.77015 Eigenvalues --- 0.78041 0.82661 0.87207 0.90535 0.92425 Eigenvalues --- 0.93058 0.96059 1.12670 Angle between quadratic step and forces= 82.82 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000003 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.66836 0.00000 0.00000 0.00000 0.00001 -0.66836 Y1 2.74447 0.00000 0.00000 0.00000 0.00000 2.74447 Z1 -2.35717 0.00000 0.00000 0.00001 0.00001 -2.35717 X2 -1.47956 0.00000 0.00000 -0.00002 -0.00002 -1.47957 Y2 1.79988 0.00000 0.00000 0.00003 0.00003 1.79991 Z2 -4.00789 0.00000 0.00000 0.00000 0.00000 -4.00789 X3 -1.49398 0.00000 0.00000 0.00003 0.00003 -1.49395 Y3 4.62354 0.00000 0.00000 0.00001 0.00001 4.62355 Z3 -2.12817 0.00000 0.00000 0.00002 0.00002 -2.12815 X4 -1.58755 0.00000 0.00000 0.00000 0.00000 -1.58755 Y4 1.22190 0.00000 0.00000 0.00000 0.00000 1.22190 Z4 -0.02328 0.00000 0.00000 0.00000 0.00000 -0.02327 X5 -0.67346 0.00000 0.00000 -0.00001 -0.00001 -0.67347 Y5 2.52862 0.00000 0.00000 0.00001 0.00000 2.52862 Z5 2.34126 0.00000 0.00000 0.00000 0.00000 2.34126 X6 -1.53968 0.00000 0.00000 -0.00003 -0.00003 -1.53971 Y6 4.39570 0.00000 0.00000 -0.00001 -0.00001 4.39569 Z6 2.44466 0.00000 0.00000 0.00002 0.00002 2.44468 X7 -1.22702 0.00000 0.00000 0.00002 0.00002 -1.22700 Y7 1.40262 0.00000 0.00000 -0.00001 -0.00001 1.40261 Z7 3.97492 0.00000 0.00000 0.00000 0.00000 3.97492 X8 1.37371 0.00000 0.00000 -0.00001 -0.00001 1.37370 Y8 2.70572 0.00000 0.00000 0.00003 0.00003 2.70575 Z8 2.23819 0.00000 0.00000 0.00000 0.00000 2.23818 X9 -4.42803 0.00000 0.00000 0.00000 0.00000 -4.42803 Y9 1.14547 0.00000 0.00000 0.00000 0.00000 1.14547 Z9 -0.06301 0.00000 0.00000 0.00000 -0.00001 -0.06301 X10 -5.05840 0.00000 0.00000 0.00000 0.00000 -5.05839 Y10 0.16061 0.00000 0.00000 0.00000 0.00000 0.16061 Z10 -1.76055 0.00000 0.00000 -0.00001 -0.00001 -1.76056 X11 -5.09109 0.00000 0.00000 0.00000 0.00000 -5.09109 Y11 0.14345 0.00000 0.00000 -0.00001 -0.00001 0.14344 Z11 1.61047 0.00000 0.00000 -0.00001 -0.00001 1.61046 X12 -5.15577 0.00000 0.00000 0.00000 0.00000 -5.15577 Y12 3.07379 0.00000 0.00000 0.00000 0.00000 3.07379 Z12 -0.05183 0.00000 0.00000 0.00001 0.00001 -0.05182 X13 -0.53630 0.00000 0.00000 0.00000 0.00000 -0.53630 Y13 -1.41760 0.00000 0.00000 0.00001 0.00001 -1.41760 Z13 -0.12141 0.00000 0.00000 0.00000 0.00000 -0.12141 X14 -1.19502 0.00000 0.00000 0.00001 0.00001 -1.19501 Y14 -2.34141 0.00000 0.00000 0.00001 0.00001 -2.34140 Z14 -1.84336 0.00000 0.00000 0.00000 0.00000 -1.84336 X15 1.51861 0.00000 0.00000 0.00000 0.00000 1.51861 Y15 -1.30980 0.00000 0.00000 0.00001 0.00001 -1.30979 Z15 -0.09860 0.00000 0.00000 0.00000 0.00000 -0.09860 X16 -1.20102 0.00000 0.00000 0.00001 0.00000 -1.20102 Y16 -2.46189 0.00000 0.00000 0.00000 0.00000 -2.46189 Z16 1.52502 0.00000 0.00000 0.00000 0.00000 1.52502 X17 1.92180 0.00000 0.00000 0.00001 0.00001 1.92181 Y17 2.91510 0.00000 0.00000 -0.00003 -0.00004 2.91507 Z17 -2.37119 0.00000 0.00000 -0.00001 0.00000 -2.37119 X18 2.65926 0.00000 0.00000 -0.00002 -0.00001 2.65925 Y18 1.77874 0.00000 0.00000 -0.00002 -0.00003 1.77871 Z18 -3.59692 0.00000 0.00000 -0.00003 -0.00003 -3.59695 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.964049D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|KL 1111|17-Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine scf=conver=9 nosymm||NMe3CH2OH FREQ||1,1|C,-0.353682,1 .452312,-1.247361|H,-0.782947,0.952457,-2.120886|H,-0.790581,2.446672, -1.12618|N,-0.840095,0.646602,-0.012317|C,-0.35638,1.338089,1.238941|H ,-0.814761,2.326102,1.293661|H,-0.64931,0.742233,2.103436|H,0.726934,1 .431808,1.184397|C,-2.343212,0.606157,-0.033342|H,-2.676789,0.08499,-0 .931642|H,-2.694087,0.075909,0.852224|H,-2.728316,1.626582,-0.027427|C ,-0.2838,-0.750162,-0.064249|H,-0.632378,-1.23902,-0.975462|H,0.803614 ,-0.693117,-0.052179|H,-0.635554,-1.302778,0.807008|O,1.016971,1.54260 7,-1.254778|H,1.407222,0.941268,-1.903407||Version=EM64W-G09RevD.01|HF =-289.3947063|RMSD=7.987e-010|RMSF=4.878e-007|ZeroPoint=0.168838|Therm al=0.1765268|Dipole=-0.5729599,-0.6025174,-0.1220348|DipoleDeriv=0.955 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File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 17 15:54:03 2014.