Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5104. 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 21-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3 )3(CH2OH)]+_freq_dgp12.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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 0.40007 0.00969 0.00217 C 1.57094 -0.56946 -0.74291 H 1.53622 -1.65736 -0.67317 H 1.52199 -0.25923 -1.78751 H 2.49275 -0.20159 -0.29188 C 0.46521 -0.38271 1.45812 H 1.35265 0.06806 1.90249 H -0.43702 -0.02604 1.95216 H 0.52414 -1.46951 1.52658 C -0.90505 -0.56548 -0.61163 H -0.87358 -0.31367 -1.67598 H -0.82889 -1.64707 -0.47505 C 0.40108 1.50933 -0.1168 H 0.34522 1.78324 -1.17162 H -0.45643 1.90281 0.42697 H 1.32363 1.89708 0.31536 O -2.00465 -0.0868 0.05825 H -2.45699 0.59984 -0.45022 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 0.400066 0.009687 0.002174 2 6 0 1.570939 -0.569460 -0.742912 3 1 0 1.536217 -1.657364 -0.673171 4 1 0 1.521987 -0.259228 -1.787505 5 1 0 2.492746 -0.201588 -0.291876 6 6 0 0.465210 -0.382713 1.458115 7 1 0 1.352646 0.068060 1.902485 8 1 0 -0.437023 -0.026042 1.952164 9 1 0 0.524144 -1.469508 1.526575 10 6 0 -0.905052 -0.565483 -0.611626 11 1 0 -0.873580 -0.313671 -1.675984 12 1 0 -0.828885 -1.647072 -0.475047 13 6 0 0.401084 1.509326 -0.116800 14 1 0 0.345220 1.783244 -1.171623 15 1 0 -0.456433 1.902812 0.426971 16 1 0 1.323629 1.897081 0.315364 17 8 0 -2.004654 -0.086799 0.058248 18 1 0 -2.456985 0.599839 -0.450223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503831 0.000000 3 H 2.127437 1.090690 0.000000 4 H 2.129313 1.090786 1.787939 0.000000 5 H 2.123773 1.090180 1.783148 1.783985 0.000000 6 C 1.509300 2.470229 2.704472 3.415564 2.684432 7 H 2.126499 2.729873 3.105606 3.708345 2.487521 8 H 2.122370 3.404504 3.667052 4.228146 3.694601 9 H 2.127725 2.656396 2.428675 3.666551 2.964756 10 C 1.552709 2.479472 2.675030 2.714222 3.432155 11 H 2.131419 2.629016 2.935688 2.398779 3.641493 12 H 2.117289 2.644268 2.373408 3.029069 3.627149 13 C 1.504351 2.466157 3.409692 2.678705 2.707938 14 H 2.127513 2.687266 3.674876 2.436346 3.053749 15 H 2.120841 3.404555 4.225615 3.673209 3.693629 16 H 2.124456 2.695354 3.695467 3.018455 2.477900 17 O 2.407308 3.695901 3.942007 3.984185 4.512468 18 H 2.952234 4.204414 4.592421 4.284686 5.016692 6 7 8 9 10 6 C 0.000000 7 H 1.090048 0.000000 8 H 1.088725 1.792830 0.000000 9 H 1.090543 1.786572 1.785655 0.000000 10 C 2.488946 3.437925 2.661403 2.726127 0.000000 11 H 3.408768 4.231695 3.665620 3.680486 1.094193 12 H 2.647716 3.654232 2.944936 2.422541 1.092836 13 C 2.462576 2.657109 2.709315 3.404303 2.501135 14 H 3.409001 3.661544 3.693706 4.229974 2.719061 15 H 2.671387 2.969213 2.459079 3.680109 2.715221 16 H 2.690766 2.421800 3.078541 3.666078 3.448268 17 O 2.854369 3.833622 2.459284 3.234608 1.373679 18 H 3.625795 4.509026 3.200537 4.132440 1.947440 11 12 13 14 15 11 H 0.000000 12 H 1.795050 0.000000 13 C 2.716457 3.406466 0.000000 14 H 2.477278 3.691992 1.091239 0.000000 15 H 3.083704 3.681580 1.088969 1.792330 0.000000 16 H 3.698732 4.221266 1.090050 1.783640 1.783567 17 O 2.082873 2.025164 2.892375 3.245235 2.547842 18 H 2.200946 2.774876 3.017763 3.126215 2.543505 16 17 18 16 H 0.000000 17 O 3.883215 0.000000 18 H 4.069644 0.966756 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 7 0 0.400066 0.009687 0.002174 2 6 0 1.570939 -0.569460 -0.742912 3 1 0 1.536217 -1.657364 -0.673171 4 1 0 1.521987 -0.259228 -1.787505 5 1 0 2.492746 -0.201588 -0.291876 6 6 0 0.465210 -0.382713 1.458115 7 1 0 1.352646 0.068060 1.902485 8 1 0 -0.437023 -0.026042 1.952164 9 1 0 0.524144 -1.469508 1.526575 10 6 0 -0.905052 -0.565483 -0.611626 11 1 0 -0.873580 -0.313671 -1.675984 12 1 0 -0.828885 -1.647072 -0.475047 13 6 0 0.401084 1.509326 -0.116800 14 1 0 0.345220 1.783244 -1.171623 15 1 0 -0.456433 1.902812 0.426971 16 1 0 1.323629 1.897081 0.315364 17 8 0 -2.004654 -0.086799 0.058248 18 1 0 -2.456985 0.599839 -0.450223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527945 2.6802650 2.6736924 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9032802380 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707216 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -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= 2.99D+01 1.34D+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 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.98D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.29D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. ********************************************************************** 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 -- -19.35128 -14.63752 -10.47074 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40421 -1.24403 -1.17540 -0.92491 -0.91949 Alpha occ. eigenvalues -- -0.90389 -0.80328 -0.73458 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66945 -0.63562 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02879 -0.02504 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00604 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29049 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54790 0.56263 0.58442 Alpha virt. eigenvalues -- 0.59620 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89918 0.99084 1.03816 1.06081 Alpha virt. eigenvalues -- 1.19253 1.26023 1.26826 1.27806 1.30642 Alpha virt. eigenvalues -- 1.31475 1.42939 1.43193 1.55186 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62962 1.63726 1.64973 1.65624 Alpha virt. eigenvalues -- 1.68969 1.69919 1.72330 1.82401 1.82522 Alpha virt. eigenvalues -- 1.83683 1.85772 1.86327 1.87873 1.89286 Alpha virt. eigenvalues -- 1.90826 1.91287 1.91721 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05320 2.11109 2.11931 2.14375 2.20435 Alpha virt. eigenvalues -- 2.22422 2.23118 2.27105 2.39911 2.40658 Alpha virt. eigenvalues -- 2.41756 2.44844 2.45106 2.46127 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50537 2.53001 2.63702 2.66907 Alpha virt. eigenvalues -- 2.68468 2.70198 2.73456 2.74436 2.74778 Alpha virt. eigenvalues -- 2.76838 2.81844 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06832 3.21019 3.22186 3.22353 3.23882 Alpha virt. eigenvalues -- 3.25585 3.28286 3.31120 3.33348 3.79754 Alpha virt. eigenvalues -- 3.98778 4.31198 4.33468 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962882 0.232364 -0.029921 -0.029724 -0.027540 0.234235 2 C 0.232364 4.920458 0.389733 0.389136 0.391298 -0.043569 3 H -0.029921 0.389733 0.501424 -0.023641 -0.023139 -0.003422 4 H -0.029724 0.389136 -0.023641 0.506252 -0.023205 0.003939 5 H -0.027540 0.391298 -0.023139 -0.023205 0.496928 -0.002436 6 C 0.234235 -0.043569 -0.003422 0.003939 -0.002436 4.938280 7 H -0.029290 -0.003290 -0.000320 -0.000009 0.003098 0.391113 8 H -0.028622 0.003707 0.000017 -0.000182 0.000007 0.389124 9 H -0.030274 -0.002715 0.003255 0.000042 -0.000519 0.389070 10 C 0.165893 -0.035586 -0.002557 -0.003343 0.002799 -0.039805 11 H -0.039501 0.000323 -0.000733 0.003941 -0.000068 0.004341 12 H -0.048978 -0.000503 0.004629 -0.000398 -0.000247 -0.004804 13 C 0.225051 -0.042112 0.004072 -0.003090 -0.003453 -0.046604 14 H -0.030479 -0.003162 0.000004 0.003268 -0.000342 0.003936 15 H -0.032504 0.004100 -0.000187 0.000036 -0.000054 -0.002800 16 H -0.028515 -0.002642 0.000011 -0.000388 0.002948 -0.003365 17 O -0.062570 0.002112 0.000045 0.000026 -0.000081 -0.004473 18 H 0.000486 -0.000083 0.000004 -0.000013 0.000003 0.000025 7 8 9 10 11 12 1 N -0.029290 -0.028622 -0.030274 0.165893 -0.039501 -0.048978 2 C -0.003290 0.003707 -0.002715 -0.035586 0.000323 -0.000503 3 H -0.000320 0.000017 0.003255 -0.002557 -0.000733 0.004629 4 H -0.000009 -0.000182 0.000042 -0.003343 0.003941 -0.000398 5 H 0.003098 0.000007 -0.000519 0.002799 -0.000068 -0.000247 6 C 0.391113 0.389124 0.389070 -0.039805 0.004341 -0.004804 7 H 0.505066 -0.022297 -0.024010 0.003543 -0.000158 -0.000042 8 H -0.022297 0.473995 -0.021558 -0.005794 0.000336 -0.000241 9 H -0.024010 -0.021558 0.506173 -0.002218 -0.000023 0.003718 10 C 0.003543 -0.005794 -0.002218 4.733958 0.386348 0.402651 11 H -0.000158 0.000336 -0.000023 0.386348 0.556290 -0.033453 12 H -0.000042 -0.000241 0.003718 0.402651 -0.033453 0.530562 13 C -0.003240 -0.003005 0.003874 -0.033158 -0.005391 0.004593 14 H 0.000049 0.000014 -0.000202 -0.002091 0.003611 -0.000034 15 H -0.000538 0.003211 0.000042 -0.003738 0.000186 0.000225 16 H 0.003395 -0.000307 0.000018 0.003679 -0.000040 -0.000144 17 O 0.000073 0.011011 -0.000240 0.274748 -0.025107 -0.037690 18 H -0.000005 -0.000288 0.000003 -0.025483 -0.011227 0.005452 13 14 15 16 17 18 1 N 0.225051 -0.030479 -0.032504 -0.028515 -0.062570 0.000486 2 C -0.042112 -0.003162 0.004100 -0.002642 0.002112 -0.000083 3 H 0.004072 0.000004 -0.000187 0.000011 0.000045 0.000004 4 H -0.003090 0.003268 0.000036 -0.000388 0.000026 -0.000013 5 H -0.003453 -0.000342 -0.000054 0.002948 -0.000081 0.000003 6 C -0.046604 0.003936 -0.002800 -0.003365 -0.004473 0.000025 7 H -0.003240 0.000049 -0.000538 0.003395 0.000073 -0.000005 8 H -0.003005 0.000014 0.003211 -0.000307 0.011011 -0.000288 9 H 0.003874 -0.000202 0.000042 0.000018 -0.000240 0.000003 10 C -0.033158 -0.002091 -0.003738 0.003679 0.274748 -0.025483 11 H -0.005391 0.003611 0.000186 -0.000040 -0.025107 -0.011227 12 H 0.004593 -0.000034 0.000225 -0.000144 -0.037690 0.005452 13 C 4.942785 0.387539 0.386633 0.392159 -0.000088 0.001970 14 H 0.387539 0.514769 -0.023881 -0.023188 -0.000482 -0.000044 15 H 0.386633 -0.023881 0.498267 -0.021881 0.010589 0.000197 16 H 0.392159 -0.023188 -0.021881 0.493688 0.000204 -0.000018 17 O -0.000088 -0.000482 0.010589 0.000204 8.022627 0.297592 18 H 0.001970 -0.000044 0.000197 -0.000018 0.297592 0.377011 Mulliken charges: 1 1 N -0.402993 2 C -0.199569 3 H 0.180726 4 H 0.177351 5 H 0.184005 6 C -0.202785 7 H 0.176864 8 H 0.200873 9 H 0.175562 10 C 0.180154 11 H 0.160324 12 H 0.174703 13 C -0.208536 14 H 0.170715 15 H 0.182097 16 H 0.184387 17 O -0.488296 18 H 0.354418 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402993 2 C 0.342513 6 C 0.350512 10 C 0.515181 13 C 0.328663 17 O -0.133878 APT charges: 1 1 N -0.445030 2 C 0.181510 3 H 0.050268 4 H 0.046040 5 H 0.053748 6 C 0.172477 7 H 0.048828 8 H 0.076051 9 H 0.047176 10 C 0.702337 11 H -0.001562 12 H 0.009804 13 C 0.165995 14 H 0.040954 15 H 0.061158 16 H 0.055079 17 O -0.576557 18 H 0.311724 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.445030 2 C 0.331566 6 C 0.344532 10 C 0.710579 13 C 0.323185 17 O -0.264833 Electronic spatial extent (au): = 608.4904 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4717 Y= 0.7893 Z= -1.3310 Tot= 2.1356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4157 YY= -30.0473 ZZ= -30.4796 XY= -2.8327 XZ= 3.0398 YZ= -0.3205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2318 YY= -0.3997 ZZ= -0.8320 XY= -2.8327 XZ= 3.0398 YZ= -0.3205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8292 YYY= 1.2240 ZZZ= 0.5277 XYY= -1.6903 XXY= 7.7648 XXZ= -7.8299 XZZ= -0.7780 YZZ= -0.3552 YYZ= -0.6149 XYZ= 1.4756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2649 YYYY= -175.1746 ZZZZ= -176.0373 XXXY= -22.9348 XXXZ= 16.1950 YYYX= -1.3414 YYYZ= -0.9241 ZZZX= 1.9291 ZZZY= -3.3547 XXYY= -82.0899 XXZZ= -82.6827 YYZZ= -62.5949 XXYZ= 1.0199 YYXZ= 1.2759 ZZXY= -1.5984 N-N= 2.849032802380D+02 E-N=-1.231892730395D+03 KE= 2.866400513144D+02 Exact polarizability: 53.742 -1.470 50.346 0.261 -0.352 49.982 Approx polarizability: 71.845 -1.918 68.334 -0.508 -0.623 68.195 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 --- -7.8750 -4.6561 0.0006 0.0006 0.0012 1.1865 Low frequencies --- 131.1506 213.4671 255.6661 Diagonal vibrational polarizability: 22.9917477 20.6771991 9.5988382 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 -- 131.1503 213.4667 255.6661 Red. masses -- 2.1486 1.1243 2.6314 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0730 3.3652 28.8339 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.06 2 6 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.09 -0.04 -0.04 3 1 -0.04 0.03 -0.20 0.23 0.03 0.28 -0.06 -0.03 0.12 4 1 0.03 0.20 0.01 -0.22 -0.27 -0.09 -0.28 -0.19 -0.08 5 1 0.00 -0.06 0.04 0.00 0.33 -0.26 -0.02 0.05 -0.26 6 6 0.10 -0.04 0.02 0.04 -0.02 0.00 0.11 0.08 0.06 7 1 0.00 0.15 0.03 0.21 -0.27 -0.09 0.20 0.00 -0.05 8 1 0.02 -0.23 0.03 0.18 0.22 0.10 0.20 0.19 0.14 9 1 0.34 -0.02 0.01 -0.26 -0.04 0.00 0.00 0.08 0.11 10 6 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.01 0.02 0.00 11 1 0.10 -0.38 0.03 0.02 -0.08 0.01 0.10 0.02 0.01 12 1 -0.09 -0.07 0.38 -0.02 -0.02 0.07 0.04 0.02 0.01 13 6 -0.10 -0.04 0.04 -0.04 -0.01 0.02 0.11 0.04 0.09 14 1 -0.33 -0.03 0.05 0.22 0.00 0.01 -0.17 0.08 0.11 15 1 -0.01 -0.08 0.21 -0.20 -0.07 -0.19 0.31 0.12 0.35 16 1 -0.03 0.00 -0.16 -0.17 0.03 0.27 0.27 -0.06 -0.17 17 8 -0.01 0.16 -0.12 0.00 0.05 -0.03 -0.14 -0.14 -0.15 18 1 0.11 0.09 -0.32 -0.03 -0.05 -0.14 0.20 0.26 0.07 4 5 6 A A A Frequencies -- 267.9038 287.1635 341.9380 Red. masses -- 1.0711 1.1482 1.5407 Frc consts -- 0.0453 0.0558 0.1061 IR Inten -- 1.4705 0.0205 51.1583 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.02 0.00 2 6 0.02 0.00 0.01 -0.04 -0.02 -0.04 0.08 0.02 0.08 3 1 0.27 0.02 0.36 -0.08 -0.02 -0.05 0.08 0.02 0.03 4 1 -0.19 -0.33 -0.08 -0.07 -0.01 -0.03 0.20 0.07 0.09 5 1 0.00 0.35 -0.23 -0.01 -0.07 -0.07 0.02 0.01 0.20 6 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.09 -0.04 -0.01 7 1 -0.22 0.22 0.10 -0.15 0.33 0.08 0.13 -0.07 -0.07 8 1 -0.20 -0.30 -0.10 -0.12 -0.28 -0.06 0.13 -0.05 0.08 9 1 0.28 -0.01 -0.03 0.41 0.04 0.01 0.09 -0.04 -0.04 10 6 -0.01 0.02 -0.02 -0.01 0.00 0.02 -0.07 0.04 -0.01 11 1 -0.02 0.07 -0.01 0.00 -0.02 0.01 -0.04 0.11 0.00 12 1 -0.03 0.01 -0.06 0.01 0.01 0.04 -0.14 0.04 -0.06 13 6 0.00 -0.02 -0.01 0.05 0.01 0.02 -0.05 -0.03 -0.07 14 1 -0.17 -0.02 0.00 0.48 0.03 0.01 0.08 -0.11 -0.10 15 1 0.09 0.00 0.13 -0.18 0.00 -0.32 -0.14 -0.04 -0.21 16 1 0.07 -0.02 -0.17 -0.13 0.01 0.41 -0.14 0.07 0.03 17 8 0.01 0.02 0.02 -0.04 -0.02 -0.02 -0.08 -0.01 -0.01 18 1 0.08 0.13 0.10 -0.04 -0.03 -0.04 0.38 0.59 0.38 7 8 9 A A A Frequencies -- 355.2410 392.7759 433.5895 Red. masses -- 2.1971 1.6697 2.5018 Frc consts -- 0.1634 0.1518 0.2771 IR Inten -- 4.2569 27.5125 3.6227 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.03 -0.03 0.00 -0.01 -0.05 -0.13 2 6 0.05 0.15 -0.05 -0.03 -0.03 -0.11 0.13 -0.03 0.03 3 1 0.20 0.14 -0.15 -0.07 -0.03 -0.18 0.19 -0.03 0.10 4 1 -0.01 0.24 -0.02 -0.12 0.04 -0.08 0.29 -0.09 0.01 5 1 0.01 0.24 -0.04 0.04 -0.10 -0.18 0.03 0.06 0.18 6 6 -0.13 -0.04 -0.02 -0.10 0.09 0.04 0.02 0.15 -0.12 7 1 -0.13 -0.15 0.10 -0.12 0.09 0.08 0.02 0.25 -0.22 8 1 -0.15 0.01 -0.10 -0.13 0.20 -0.11 0.04 0.23 -0.14 9 1 -0.24 -0.05 -0.06 -0.18 0.09 0.17 0.05 0.16 0.10 10 6 -0.05 -0.11 0.11 0.06 -0.03 -0.01 -0.12 -0.07 -0.04 11 1 -0.07 -0.35 0.05 0.06 -0.04 -0.01 -0.20 -0.15 -0.06 12 1 -0.03 -0.07 0.36 -0.01 -0.03 0.01 -0.13 -0.06 0.05 13 6 0.17 0.00 -0.05 -0.07 -0.04 0.06 0.03 -0.04 0.17 14 1 0.27 -0.03 -0.06 -0.01 0.03 0.07 0.02 0.28 0.25 15 1 0.21 0.17 -0.10 -0.13 -0.14 0.03 0.06 -0.16 0.30 16 1 0.21 -0.13 -0.02 -0.14 0.02 0.16 0.04 -0.19 0.27 17 8 -0.06 -0.02 0.01 0.09 -0.01 0.00 -0.05 0.02 0.03 18 1 0.17 0.18 0.07 0.49 0.49 0.31 -0.10 -0.03 0.01 10 11 12 A A A Frequencies -- 448.7246 551.8104 736.4877 Red. masses -- 2.1539 3.0588 4.1971 Frc consts -- 0.2555 0.5488 1.3413 IR Inten -- 6.2666 2.2742 21.7974 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.12 -0.06 0.20 0.02 0.02 -0.03 -0.01 -0.01 2 6 -0.02 -0.11 0.06 0.20 -0.10 -0.13 -0.09 0.05 0.06 3 1 -0.22 -0.09 0.26 0.12 -0.10 -0.13 -0.02 0.05 0.07 4 1 0.09 -0.30 0.00 0.10 -0.08 -0.12 -0.03 0.06 0.07 5 1 0.02 -0.20 0.06 0.26 -0.15 -0.20 -0.17 0.12 0.15 6 6 -0.02 -0.07 -0.14 -0.05 -0.01 0.04 -0.02 0.07 -0.26 7 1 -0.03 -0.18 -0.02 -0.14 -0.10 0.29 -0.03 0.07 -0.24 8 1 -0.03 -0.16 -0.09 -0.16 0.05 -0.19 -0.02 0.06 -0.26 9 1 -0.05 -0.08 -0.34 -0.20 -0.02 0.03 -0.03 0.07 -0.23 10 6 0.04 -0.05 0.08 -0.02 0.11 0.10 0.22 0.19 0.21 11 1 -0.02 -0.31 0.01 0.00 0.15 0.12 0.26 0.17 0.21 12 1 0.11 -0.01 0.34 0.01 0.11 0.08 0.22 0.18 0.15 13 6 -0.04 0.17 0.02 -0.06 0.01 -0.01 -0.01 -0.26 0.02 14 1 -0.05 0.25 0.04 -0.22 -0.03 -0.01 -0.01 -0.24 0.03 15 1 -0.06 0.07 0.06 -0.15 -0.22 0.02 -0.01 -0.26 0.02 16 1 -0.06 0.18 0.07 -0.15 0.30 -0.07 -0.02 -0.25 0.03 17 8 0.02 -0.03 0.00 -0.18 -0.01 0.00 -0.07 -0.03 -0.02 18 1 0.23 0.18 0.10 -0.27 -0.17 -0.14 0.04 -0.01 -0.10 13 14 15 A A A Frequencies -- 838.6007 931.3761 982.3111 Red. masses -- 3.2719 2.4745 2.3499 Frc consts -- 1.3557 1.2647 1.3360 IR Inten -- 96.0888 22.4532 11.8355 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 0.08 0.09 0.00 -0.15 0.15 -0.11 0.13 0.14 2 6 -0.12 0.10 0.12 0.02 -0.04 0.03 0.17 -0.05 -0.07 3 1 -0.32 0.10 0.09 0.20 -0.07 -0.21 -0.10 -0.03 -0.03 4 1 -0.32 0.06 0.12 -0.24 0.18 0.11 -0.06 -0.07 -0.06 5 1 0.13 -0.14 -0.18 0.04 0.04 -0.09 0.30 -0.18 -0.22 6 6 0.03 0.05 -0.12 -0.01 0.03 -0.19 -0.05 0.07 -0.06 7 1 -0.06 -0.10 0.23 -0.04 0.08 -0.17 0.07 -0.06 -0.16 8 1 -0.07 0.03 -0.29 0.01 0.08 -0.20 0.08 -0.16 0.34 9 1 -0.10 0.04 -0.21 0.00 0.04 0.04 0.10 0.06 -0.36 10 6 -0.17 -0.09 -0.11 -0.01 -0.09 0.05 -0.05 -0.01 -0.03 11 1 -0.10 -0.04 -0.09 0.16 0.38 0.17 0.01 -0.05 -0.04 12 1 -0.06 -0.06 0.01 -0.17 -0.16 -0.40 0.03 0.01 0.07 13 6 0.04 -0.13 0.03 -0.01 0.18 0.02 -0.05 -0.10 0.06 14 1 -0.10 -0.26 0.00 0.03 -0.09 -0.05 0.12 -0.36 -0.02 15 1 -0.06 -0.29 -0.02 -0.01 0.28 -0.07 0.07 0.37 -0.10 16 1 -0.07 0.25 -0.07 0.03 0.17 -0.06 0.06 -0.20 -0.09 17 8 0.04 0.01 0.00 -0.01 0.02 0.00 0.04 0.00 -0.01 18 1 -0.12 -0.04 0.07 0.15 0.00 -0.17 -0.04 0.00 0.07 16 17 18 A A A Frequencies -- 1032.7161 1075.1423 1122.2026 Red. masses -- 1.2958 1.1952 1.4489 Frc consts -- 0.8143 0.8140 1.0751 IR Inten -- 20.0753 0.3292 37.9306 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.05 -0.03 0.00 0.01 0.00 -0.02 0.01 0.04 2 6 0.00 0.04 -0.02 0.00 -0.06 0.05 -0.04 -0.07 -0.06 3 1 -0.18 0.06 0.15 0.23 -0.08 -0.26 0.35 -0.08 -0.02 4 1 0.14 -0.14 -0.08 -0.26 0.23 0.14 0.29 0.07 -0.04 5 1 0.03 -0.10 0.04 0.01 0.12 -0.12 -0.34 0.25 0.28 6 6 0.03 0.03 0.04 -0.04 0.06 0.02 0.07 0.06 -0.01 7 1 -0.01 -0.13 0.27 0.09 -0.15 -0.03 -0.04 -0.16 0.45 8 1 -0.06 -0.07 -0.06 0.03 -0.20 0.33 -0.10 -0.09 -0.21 9 1 -0.08 0.01 -0.20 0.08 0.04 -0.39 -0.17 0.03 -0.26 10 6 0.00 -0.09 0.06 0.00 -0.01 0.00 -0.07 0.03 0.03 11 1 0.00 0.40 0.18 0.00 0.03 0.01 0.11 0.02 0.03 12 1 -0.02 -0.16 -0.43 0.00 -0.01 -0.04 -0.10 0.03 0.09 13 6 -0.03 -0.04 -0.03 0.04 -0.01 -0.07 -0.01 0.00 0.01 14 1 0.09 0.18 0.02 -0.09 0.37 0.04 0.01 -0.05 0.00 15 1 0.08 0.05 0.08 -0.01 -0.37 0.13 0.00 0.07 -0.01 16 1 0.03 -0.29 0.06 -0.07 0.02 0.15 0.00 0.01 0.00 17 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.07 -0.02 -0.05 18 1 0.28 0.00 -0.29 0.03 0.00 -0.03 -0.16 -0.02 0.18 19 20 21 A A A Frequencies -- 1132.5309 1183.8185 1219.1729 Red. masses -- 1.2687 3.3447 1.2610 Frc consts -- 0.9588 2.7617 1.1043 IR Inten -- 6.7579 90.5747 8.2165 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.05 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.05 2 6 0.02 0.01 0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 3 1 -0.10 0.01 -0.08 0.16 -0.05 -0.03 -0.22 0.10 0.25 4 1 -0.25 0.04 0.08 0.07 0.07 0.01 0.22 -0.22 -0.15 5 1 0.18 -0.09 -0.18 -0.16 0.12 0.09 0.01 -0.15 0.11 6 6 0.05 0.01 -0.01 0.05 0.07 0.02 -0.04 0.02 -0.01 7 1 -0.03 -0.05 0.21 0.04 -0.16 0.27 0.04 -0.04 -0.12 8 1 -0.06 0.01 -0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.17 9 1 -0.10 0.00 -0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 10 6 0.03 0.03 -0.03 0.22 -0.11 -0.22 0.02 -0.04 0.00 11 1 0.18 -0.14 -0.07 0.27 -0.34 -0.28 0.47 0.02 0.03 12 1 -0.17 0.04 0.15 0.14 -0.09 -0.10 -0.34 -0.07 -0.01 13 6 -0.09 0.02 -0.05 0.01 0.00 0.06 0.05 0.02 -0.03 14 1 0.18 0.30 0.01 -0.02 -0.32 -0.02 -0.10 0.13 0.00 15 1 0.12 0.23 0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 16 1 0.06 -0.51 0.09 0.05 0.13 -0.11 -0.04 0.11 0.08 17 8 -0.01 0.00 0.00 -0.19 0.08 0.15 -0.01 0.01 -0.01 18 1 -0.26 0.01 0.23 0.04 0.12 -0.04 -0.30 0.03 0.29 22 23 24 A A A Frequencies -- 1275.8443 1289.2788 1329.5480 Red. masses -- 2.0432 1.8707 1.7314 Frc consts -- 1.9596 1.8321 1.8033 IR Inten -- 5.9956 1.5442 19.4098 Atom AN X Y Z X Y Z X Y Z 1 7 -0.12 0.13 0.12 0.16 0.07 0.07 0.00 -0.13 0.13 2 6 0.05 -0.04 -0.03 -0.08 -0.04 -0.05 0.00 0.06 -0.05 3 1 0.03 -0.03 -0.01 0.28 -0.04 0.09 -0.09 0.07 0.22 4 1 -0.02 0.06 0.01 0.28 0.11 -0.02 0.10 -0.16 -0.12 5 1 0.01 0.03 -0.01 -0.26 0.15 0.18 -0.02 -0.17 0.16 6 6 0.07 -0.09 -0.06 -0.09 -0.04 -0.02 0.01 0.05 -0.04 7 1 -0.18 0.24 0.09 0.02 0.08 -0.35 0.02 -0.12 0.11 8 1 0.04 0.23 -0.33 0.12 0.11 0.24 -0.02 -0.12 0.05 9 1 -0.16 -0.07 0.43 0.24 -0.01 0.17 -0.02 0.04 -0.09 10 6 0.00 -0.04 -0.04 -0.01 -0.03 -0.04 -0.01 0.09 -0.06 11 1 0.15 0.00 -0.03 0.13 0.05 -0.01 -0.47 -0.24 -0.15 12 1 0.21 -0.02 -0.02 0.13 0.00 0.05 0.25 0.14 0.16 13 6 0.06 -0.05 -0.09 -0.09 -0.02 -0.04 0.00 0.04 -0.06 14 1 -0.16 0.36 0.03 0.22 0.20 0.00 -0.01 0.15 -0.02 15 1 0.05 -0.35 0.12 0.14 0.20 0.15 0.05 -0.10 0.13 16 1 -0.13 0.05 0.22 0.02 -0.34 0.03 -0.04 -0.10 0.14 17 8 -0.01 0.02 0.02 -0.02 0.01 0.02 0.00 -0.02 0.03 18 1 0.03 0.03 0.00 -0.01 0.01 0.00 0.33 -0.07 -0.34 25 26 27 A A A Frequencies -- 1397.1029 1433.0103 1444.7493 Red. masses -- 1.1762 1.1981 1.1431 Frc consts -- 1.3527 1.4495 1.4057 IR Inten -- 17.2177 3.0295 6.6457 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 0.01 -0.02 -0.05 -0.04 0.00 0.03 -0.02 2 6 0.00 0.01 0.00 -0.02 0.03 0.03 -0.01 0.00 0.01 3 1 0.05 0.01 0.02 0.12 0.01 -0.16 0.04 -0.01 -0.04 4 1 -0.02 -0.05 -0.02 0.12 -0.17 -0.04 0.04 0.00 0.00 5 1 0.02 -0.10 0.04 0.13 -0.13 -0.14 0.02 0.00 -0.05 6 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.06 7 1 0.03 -0.05 -0.01 0.00 -0.09 0.09 -0.14 -0.09 0.33 8 1 -0.03 -0.05 -0.01 0.01 -0.07 0.07 0.17 -0.10 0.34 9 1 0.00 0.01 0.00 0.02 0.02 0.06 -0.01 0.03 0.34 10 6 0.03 -0.06 0.04 -0.09 0.00 -0.02 0.00 0.00 0.00 11 1 -0.38 0.08 0.07 0.58 0.17 0.04 0.04 0.01 0.00 12 1 0.63 -0.06 -0.18 0.59 0.09 0.23 -0.06 0.00 0.00 13 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.08 0.00 14 1 -0.01 -0.04 -0.02 0.03 0.06 0.02 0.02 -0.39 -0.12 15 1 -0.01 -0.04 0.02 0.02 0.08 -0.02 -0.17 -0.41 0.08 16 1 0.02 -0.07 0.03 -0.02 0.10 -0.06 0.18 -0.41 0.03 17 8 -0.01 0.05 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 18 1 -0.40 0.15 0.43 0.10 0.00 -0.08 0.03 0.00 -0.01 28 29 30 A A A Frequencies -- 1451.9038 1486.0986 1495.8823 Red. masses -- 1.1446 1.0445 1.0608 Frc consts -- 1.4216 1.3591 1.3985 IR Inten -- 9.2225 0.1091 5.2973 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.06 0.03 0.03 0.00 0.02 -0.02 -0.05 -0.01 -0.01 3 1 0.37 -0.01 -0.20 0.24 0.01 0.04 0.22 0.02 0.44 4 1 0.37 -0.19 -0.06 -0.22 -0.08 -0.03 0.23 0.44 0.11 5 1 0.21 -0.22 -0.29 0.00 -0.28 0.21 0.20 -0.23 -0.31 6 6 0.01 -0.02 0.05 0.03 -0.03 0.00 0.02 0.01 -0.02 7 1 0.08 0.14 -0.28 -0.22 0.41 0.03 -0.02 0.04 0.02 8 1 -0.12 0.13 -0.29 0.15 0.02 0.21 0.00 -0.23 0.14 9 1 -0.02 -0.03 -0.28 -0.34 -0.05 -0.20 -0.21 0.01 0.15 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 11 1 -0.06 -0.04 -0.01 0.00 -0.02 0.00 -0.01 -0.10 -0.01 12 1 -0.10 0.00 -0.02 -0.01 0.00 -0.02 -0.03 -0.01 -0.10 13 6 0.00 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.02 0.01 14 1 -0.02 -0.19 -0.06 0.31 0.18 0.05 -0.21 0.13 0.06 15 1 -0.07 -0.22 0.06 -0.10 -0.14 -0.02 -0.03 0.17 -0.20 16 1 0.07 -0.20 0.06 0.13 0.08 -0.37 -0.02 0.01 0.05 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2674 1503.6209 1513.5361 Red. masses -- 1.1031 1.0840 1.0896 Frc consts -- 1.4648 1.4440 1.4707 IR Inten -- 3.4491 1.1972 25.6461 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 -0.03 0.02 0.02 2 6 -0.03 0.03 0.03 -0.02 0.01 0.03 -0.01 0.01 0.00 3 1 0.23 -0.01 -0.26 -0.04 -0.01 -0.27 0.17 0.00 0.01 4 1 0.07 -0.29 -0.07 0.28 -0.19 -0.05 0.00 -0.02 -0.01 5 1 0.05 -0.15 -0.01 0.04 0.14 -0.21 0.05 -0.14 0.00 6 6 -0.02 -0.02 -0.04 0.02 0.02 -0.03 -0.01 0.03 -0.01 7 1 -0.19 -0.06 0.37 -0.02 0.04 0.01 0.19 -0.36 -0.01 8 1 0.24 0.31 0.20 -0.01 -0.32 0.18 -0.14 -0.13 -0.16 9 1 0.27 0.01 -0.01 -0.27 0.02 0.22 0.19 0.04 0.30 10 6 0.04 0.00 0.00 0.03 0.00 0.01 0.04 -0.03 -0.03 11 1 -0.17 -0.03 -0.01 -0.14 -0.04 0.00 -0.20 0.31 0.05 12 1 -0.15 -0.02 -0.04 -0.13 -0.03 -0.06 -0.18 0.01 0.32 13 6 0.02 -0.04 0.00 -0.02 -0.03 -0.02 -0.01 -0.02 0.02 14 1 -0.27 0.17 0.07 0.30 -0.02 -0.03 0.20 0.26 0.07 15 1 0.02 0.28 -0.21 0.26 0.08 0.34 -0.14 -0.13 -0.12 16 1 -0.08 0.06 0.11 -0.18 0.34 0.01 0.13 0.06 -0.36 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.03 0.00 0.03 -0.05 0.00 0.03 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.4021 1530.2211 1540.4595 Red. masses -- 1.0549 1.0764 1.0730 Frc consts -- 1.4387 1.4850 1.5002 IR Inten -- 32.9458 17.1765 51.1099 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.03 0.02 0.00 0.00 -0.03 -0.02 -0.02 2 6 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 1 0.39 0.00 0.04 -0.06 0.00 -0.11 0.03 0.01 0.29 4 1 -0.40 -0.08 -0.02 -0.03 -0.11 -0.03 0.03 0.27 0.07 5 1 0.00 -0.41 0.34 -0.07 0.08 0.07 0.08 -0.09 -0.11 6 6 0.00 0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 7 1 0.12 -0.13 -0.09 -0.04 0.25 -0.14 -0.13 0.05 0.19 8 1 -0.11 -0.17 -0.07 -0.02 -0.22 0.10 0.14 0.32 0.03 9 1 -0.01 0.02 0.18 -0.36 -0.02 -0.04 0.17 -0.02 -0.22 10 6 0.00 0.00 0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.03 11 1 0.09 -0.04 -0.01 -0.12 0.45 0.08 -0.09 0.33 0.06 12 1 -0.09 -0.01 -0.05 -0.06 0.03 0.46 -0.03 0.02 0.34 13 6 0.00 0.00 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 14 1 -0.06 -0.23 -0.07 -0.34 -0.04 0.00 0.20 -0.22 -0.08 15 1 0.19 0.11 0.20 -0.03 0.14 -0.16 0.20 -0.03 0.33 16 1 -0.17 0.06 0.28 -0.02 -0.17 0.22 -0.14 0.19 0.11 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.03 0.00 0.01 37 38 39 A A A Frequencies -- 3074.1989 3085.3253 3088.5917 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8791 5.7857 5.7958 IR Inten -- 9.0125 1.7979 2.2423 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 0.00 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 3 1 -0.01 -0.12 0.01 0.02 0.51 -0.04 0.01 0.18 -0.01 4 1 -0.01 0.04 -0.12 0.03 -0.15 0.50 0.01 -0.05 0.15 5 1 0.08 0.04 0.05 -0.41 -0.17 -0.21 -0.13 -0.05 -0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 7 1 0.02 0.01 0.01 0.06 0.03 0.03 0.27 0.14 0.13 8 1 -0.02 0.01 0.01 -0.05 0.02 0.02 -0.23 0.09 0.12 9 1 0.00 -0.04 0.00 0.00 -0.09 0.00 0.02 -0.34 0.02 10 6 0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 12 1 -0.04 0.58 -0.09 -0.01 0.08 -0.01 0.00 0.06 -0.01 13 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 14 1 0.00 0.01 -0.05 -0.02 0.07 -0.28 0.03 -0.12 0.49 15 1 -0.03 0.01 0.02 -0.17 0.07 0.11 0.31 -0.14 -0.20 16 1 0.03 0.01 0.02 0.20 0.08 0.10 -0.37 -0.15 -0.17 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 -- 3094.6750 3146.6637 3181.9265 Red. masses -- 1.0329 1.1151 1.1084 Frc consts -- 5.8285 6.5054 6.6121 IR Inten -- 1.2500 4.2665 0.0199 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 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 0.05 3 1 0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 0.33 -0.02 4 1 0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 0.14 -0.47 5 1 -0.15 -0.06 -0.07 0.00 0.00 0.00 -0.15 -0.07 -0.07 6 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.01 7 1 -0.39 -0.21 -0.19 -0.03 -0.01 -0.02 -0.13 -0.07 -0.06 8 1 0.34 -0.14 -0.18 0.01 0.00 -0.01 0.02 0.00 -0.01 9 1 -0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 -0.16 0.01 10 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 11 1 0.00 -0.03 0.12 0.01 0.14 -0.58 0.00 0.00 0.00 12 1 0.00 0.08 -0.01 -0.05 0.78 -0.11 0.00 0.00 0.00 13 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.06 14 1 0.02 -0.07 0.30 0.00 0.00 0.02 0.02 -0.12 0.50 15 1 0.18 -0.08 -0.12 -0.01 0.00 0.00 -0.11 0.04 0.05 16 1 -0.21 -0.08 -0.10 0.03 0.01 0.01 0.44 0.18 0.20 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 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4610 3186.2507 3189.6359 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6316 6.6429 IR Inten -- 1.1448 0.4880 0.8740 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 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.04 -0.02 3 1 0.03 0.64 -0.04 0.00 0.14 -0.02 0.01 0.32 -0.03 4 1 -0.03 0.12 -0.42 0.02 -0.13 0.42 0.00 -0.04 0.10 5 1 0.18 0.06 0.10 0.54 0.22 0.27 0.38 0.15 0.19 6 6 0.00 0.01 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 7 1 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 0.43 0.21 0.21 8 1 0.02 -0.01 -0.01 0.04 -0.01 -0.02 -0.08 0.02 0.04 9 1 0.01 -0.09 0.00 0.03 -0.41 0.02 -0.04 0.56 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 12 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 13 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 14 1 -0.02 0.10 -0.39 0.01 -0.04 0.15 0.01 -0.05 0.19 15 1 0.08 -0.03 -0.04 -0.03 0.01 0.02 -0.08 0.03 0.04 16 1 -0.33 -0.13 -0.15 0.12 0.05 0.05 0.15 0.06 0.07 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 -- 3198.9970 3206.2418 3824.7722 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7127 9.2035 IR Inten -- 0.1523 0.3602 105.1705 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 7 1 -0.06 -0.03 -0.03 0.33 0.18 0.17 0.00 0.00 0.00 8 1 -0.17 0.07 0.09 0.69 -0.28 -0.37 0.00 0.00 0.00 9 1 0.00 0.09 -0.01 0.00 -0.26 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 14 1 -0.02 0.06 -0.23 0.00 0.01 -0.05 0.00 0.00 0.00 15 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 0.00 0.00 0.00 16 1 0.38 0.16 0.19 0.10 0.04 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.71 -0.52 ------------------- - 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 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 -- 396.40295 673.34432 674.99956 X 0.99972 -0.01434 0.01856 Y 0.02114 0.89379 -0.44799 Z -0.01016 0.44826 0.89385 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55279 2.68026 2.67369 Zero-point vibrational energy 443273.0 (Joules/Mol) 105.94478 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.70 307.13 367.85 385.45 413.16 (Kelvin) 491.97 511.11 565.12 623.84 645.61 793.93 1059.64 1206.56 1340.04 1413.32 1485.85 1546.89 1614.60 1629.46 1703.25 1754.12 1835.65 1854.98 1912.92 2010.12 2061.78 2078.67 2088.96 2138.16 2152.24 2159.99 2163.37 2177.64 2188.96 2201.64 2216.37 4423.08 4439.09 4443.79 4452.54 4527.34 4578.08 4581.72 4584.30 4589.17 4602.64 4613.06 5502.99 Zero-point correction= 0.168834 (Hartree/Particle) Thermal correction to Energy= 0.176524 Thermal correction to Enthalpy= 0.177468 Thermal correction to Gibbs Free Energy= 0.138220 Sum of electronic and zero-point Energies= -289.225873 Sum of electronic and thermal Energies= -289.218184 Sum of electronic and thermal Enthalpies= -289.217239 Sum of electronic and thermal Free Energies= -289.256487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.770 28.605 82.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.644 16.505 Vibration 1 0.612 1.922 2.929 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.698 1.491 Vibration 6 0.721 1.592 1.203 Vibration 7 0.731 1.565 1.143 Vibration 8 0.760 1.486 0.990 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264947D-63 -63.576841 -146.391087 Total V=0 0.120540D+15 14.081131 32.423001 Vib (Bot) 0.518788D-76 -76.285010 -175.652728 Vib (Bot) 1 0.155399D+01 0.191449 0.440827 Vib (Bot) 2 0.929130D+00 -0.031923 -0.073506 Vib (Bot) 3 0.761317D+00 -0.118435 -0.272706 Vib (Bot) 4 0.722153D+00 -0.141371 -0.325519 Vib (Bot) 5 0.666965D+00 -0.175897 -0.405018 Vib (Bot) 6 0.542371D+00 -0.265704 -0.611805 Vib (Bot) 7 0.517589D+00 -0.286015 -0.658573 Vib (Bot) 8 0.456173D+00 -0.340871 -0.784883 Vib (Bot) 9 0.400724D+00 -0.397155 -0.914482 Vib (Bot) 10 0.382561D+00 -0.417299 -0.960866 Vib (Bot) 11 0.283901D+00 -0.546833 -1.259128 Vib (V=0) 0.236027D+02 1.372962 3.161361 Vib (V=0) 1 0.213245D+01 0.328879 0.757271 Vib (V=0) 2 0.155512D+01 0.191765 0.441554 Vib (V=0) 3 0.141083D+01 0.149473 0.344175 Vib (V=0) 4 0.137835D+01 0.139361 0.320889 Vib (V=0) 5 0.133357D+01 0.125016 0.287861 Vib (V=0) 6 0.123768D+01 0.092607 0.213236 Vib (V=0) 7 0.121965D+01 0.086236 0.198565 Vib (V=0) 8 0.117683D+01 0.070712 0.162821 Vib (V=0) 9 0.114077D+01 0.057196 0.131699 Vib (V=0) 10 0.112957D+01 0.052912 0.121833 Vib (V=0) 11 0.107498D+01 0.031400 0.072300 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151945D+06 5.181685 11.931271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019204 -0.000005452 0.000024182 2 6 -0.000013790 0.000002326 -0.000001461 3 1 0.000002971 0.000001489 -0.000000399 4 1 0.000002119 -0.000000931 -0.000001063 5 1 -0.000000862 0.000000178 -0.000000709 6 6 -0.000002275 0.000000727 -0.000031473 7 1 -0.000000972 0.000003049 0.000004718 8 1 0.000000779 0.000001171 0.000004933 9 1 0.000000062 0.000003353 0.000002731 10 6 -0.000018650 0.000024902 -0.000019973 11 1 0.000002519 -0.000004198 0.000023953 12 1 -0.000003080 -0.000014498 0.000002968 13 6 -0.000005440 -0.000002261 -0.000001583 14 1 -0.000000718 0.000000489 -0.000001123 15 1 0.000000231 0.000000806 0.000000459 16 1 -0.000001007 -0.000001016 -0.000000924 17 8 0.000018500 -0.000013222 -0.000004986 18 1 0.000000411 0.000003090 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031473 RMS 0.000009682 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 0.00579 Eigenvalues --- 0.01020 0.01060 0.01628 0.01669 0.01741 Eigenvalues --- 0.04722 0.05464 0.06017 0.06269 0.06375 Eigenvalues --- 0.06512 0.06744 0.06808 0.07740 0.07886 Eigenvalues --- 0.10824 0.11007 0.11113 0.11236 0.11615 Eigenvalues --- 0.12582 0.13416 0.16537 0.19480 0.19821 Eigenvalues --- 0.21602 0.25282 0.41592 0.42434 0.44413 Eigenvalues --- 0.50179 0.62228 0.67041 0.68255 0.77021 Eigenvalues --- 0.78040 0.82657 0.87219 0.90539 0.92423 Eigenvalues --- 0.93056 0.96051 1.12680 Angle between quadratic step and forces= 79.71 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000018 -0.000013 0.000002 -0.000005 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75602 0.00002 0.00000 0.00004 0.00004 0.75605 Y1 0.01831 -0.00001 0.00000 -0.00004 -0.00006 0.01825 Z1 0.00411 0.00002 0.00000 0.00006 0.00005 0.00415 X2 2.96864 -0.00001 0.00000 -0.00002 -0.00002 2.96863 Y2 -1.07612 0.00000 0.00000 -0.00001 -0.00001 -1.07614 Z2 -1.40390 0.00000 0.00000 0.00000 0.00000 -1.40390 X3 2.90303 0.00000 0.00000 0.00009 0.00010 2.90313 Y3 -3.13196 0.00000 0.00000 0.00000 -0.00001 -3.13197 Z3 -1.27211 0.00000 0.00000 0.00005 0.00005 -1.27206 X4 2.87614 0.00000 0.00000 -0.00007 -0.00005 2.87609 Y4 -0.48987 0.00000 0.00000 -0.00007 -0.00008 -0.48994 Z4 -3.37789 0.00000 0.00000 -0.00002 -0.00002 -3.37791 X5 4.71061 0.00000 0.00000 -0.00001 -0.00001 4.71060 Y5 -0.38095 0.00000 0.00000 0.00006 0.00006 -0.38089 Z5 -0.55157 0.00000 0.00000 -0.00008 -0.00008 -0.55164 X6 0.87912 0.00000 0.00000 -0.00003 -0.00005 0.87907 Y6 -0.72322 0.00000 0.00000 0.00002 0.00000 -0.72322 Z6 2.75544 -0.00003 0.00000 -0.00004 -0.00005 2.75539 X7 2.55613 0.00000 0.00000 -0.00024 -0.00026 2.55587 Y7 0.12861 0.00000 0.00000 0.00026 0.00025 0.12887 Z7 3.59518 0.00000 0.00000 0.00015 0.00015 3.59532 X8 -0.82585 0.00000 0.00000 -0.00014 -0.00017 -0.82602 Y8 -0.04921 0.00000 0.00000 -0.00019 -0.00021 -0.04942 Z8 3.68906 0.00000 0.00000 -0.00008 -0.00010 3.68896 X9 0.99049 0.00000 0.00000 0.00022 0.00021 0.99070 Y9 -2.77697 0.00000 0.00000 0.00005 0.00003 -2.77694 Z9 2.88481 0.00000 0.00000 0.00007 0.00006 2.88487 X10 -1.71030 -0.00002 0.00000 -0.00002 -0.00002 -1.71032 Y10 -1.06861 0.00002 0.00000 -0.00001 -0.00003 -1.06864 Z10 -1.15581 -0.00002 0.00000 -0.00004 -0.00006 -1.15587 X11 -1.65083 0.00000 0.00000 0.00013 0.00014 -1.65069 Y11 -0.59275 0.00000 0.00000 0.00006 0.00004 -0.59271 Z11 -3.16715 0.00002 0.00000 0.00005 0.00003 -3.16712 X12 -1.56637 0.00000 0.00000 -0.00010 -0.00009 -1.56646 Y12 -3.11252 -0.00001 0.00000 -0.00006 -0.00008 -3.11259 Z12 -0.89771 0.00000 0.00000 -0.00006 -0.00008 -0.89779 X13 0.75794 -0.00001 0.00000 -0.00004 -0.00005 0.75789 Y13 2.85221 0.00000 0.00000 -0.00005 -0.00007 2.85215 Z13 -0.22072 0.00000 0.00000 0.00000 -0.00001 -0.22073 X14 0.65237 0.00000 0.00000 -0.00028 -0.00028 0.65209 Y14 3.36984 0.00000 0.00000 -0.00007 -0.00009 3.36975 Z14 -2.21405 0.00000 0.00000 0.00000 -0.00001 -2.21405 X15 -0.86253 0.00000 0.00000 0.00010 0.00008 -0.86245 Y15 3.59579 0.00000 0.00000 -0.00002 -0.00004 3.59575 Z15 0.80686 0.00000 0.00000 0.00020 0.00019 0.80704 X16 2.50130 0.00000 0.00000 0.00006 0.00003 2.50133 Y16 3.58496 0.00000 0.00000 -0.00002 -0.00003 3.58493 Z16 0.59595 0.00000 0.00000 -0.00023 -0.00023 0.59572 X17 -3.78825 0.00002 0.00000 -0.00001 -0.00001 -3.78826 Y17 -0.16403 -0.00001 0.00000 -0.00009 -0.00012 -0.16414 Z17 0.11007 0.00000 0.00000 -0.00010 -0.00013 0.10994 X18 -4.64303 0.00000 0.00000 0.00042 0.00041 -4.64262 Y18 1.13353 0.00000 0.00000 0.00047 0.00044 1.13397 Z18 -0.85080 0.00000 0.00000 0.00027 0.00023 -0.85056 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-6.394523D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|DG P12|21-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine||[N(CH3)3(CH2OH)]+ frequency||1,1|N,0.400066,0.009687,0 .002174|C,1.570939,-0.56946,-0.742912|H,1.536217,-1.657364,-0.673171|H ,1.521987,-0.259228,-1.787505|H,2.492746,-0.201588,-0.291876|C,0.46521 ,-0.382713,1.458115|H,1.352646,0.06806,1.902485|H,-0.437023,-0.026042, 1.952164|H,0.524144,-1.469508,1.526575|C,-0.905052,-0.565483,-0.611626 |H,-0.87358,-0.313671,-1.675984|H,-0.828885,-1.647072,-0.475047|C,0.40 1084,1.509326,-0.1168|H,0.34522,1.783244,-1.171623|H,-0.456433,1.90281 2,0.426971|H,1.323629,1.897081,0.315364|O,-2.004654,-0.086799,0.058248 |H,-2.456985,0.599839,-0.450223||Version=EM64W-G09RevD.01|State=1-A|HF =-289.3947072|RMSD=3.616e-009|RMSF=9.682e-006|ZeroPoint=0.1688338|Ther mal=0.1765236|Dipole=0.5790279,0.3105177,-0.5236713|DipoleDeriv=-0.552 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 7 minutes 33.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 15:03:31 2014.