Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3048. 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 10-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH 3)3(CH2CN)\acc_N_cation_CN_FREQ.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; -------------- opt_CN_Catfreq -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.66698 0.01857 -0.00002 C 0.4683 -1.0019 0.00112 H 0.35385 -1.62936 -0.88711 H 0.35365 -1.62769 0.89052 C -1.97481 -0.73923 0.00049 H -2.02686 -1.36055 -0.89404 H -2.02696 -1.35935 0.89587 H -2.79158 -0.01786 -0.00001 C -0.58605 0.88811 1.23659 H 0.3623 1.42477 1.23217 H -0.65653 0.25232 2.1197 H -1.41761 1.59207 1.21471 C -0.58574 0.88566 -1.23823 H 0.3624 1.42269 -1.23431 H -0.65533 0.24809 -2.12015 H -1.41771 1.58918 -1.21818 C 1.77673 -0.35428 0.00053 N 2.80552 0.1808 -0.00029 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 -0.666980 0.018570 -0.000023 2 6 0 0.468301 -1.001903 0.001119 3 1 0 0.353852 -1.629363 -0.887114 4 1 0 0.353648 -1.627693 0.890519 5 6 0 -1.974814 -0.739234 0.000492 6 1 0 -2.026863 -1.360550 -0.894043 7 1 0 -2.026961 -1.359345 0.895865 8 1 0 -2.791575 -0.017857 -0.000011 9 6 0 -0.586048 0.888108 1.236591 10 1 0 0.362295 1.424770 1.232172 11 1 0 -0.656529 0.252322 2.119704 12 1 0 -1.417613 1.592067 1.214711 13 6 0 -0.585739 0.885657 -1.238228 14 1 0 0.362401 1.422689 -1.234314 15 1 0 -0.655333 0.248091 -2.120150 16 1 0 -1.417707 1.589180 -1.218176 17 6 0 1.776730 -0.354283 0.000527 18 7 0 2.805523 0.180803 -0.000288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526509 0.000000 3 H 2.131833 1.093509 0.000000 4 H 2.131884 1.093522 1.777634 0.000000 5 C 1.511521 2.457195 2.646292 2.646364 0.000000 6 H 2.133196 2.675030 2.395853 2.987116 1.090383 7 H 2.133264 2.674821 2.986669 2.395692 1.090390 8 H 2.124907 3.405164 3.643846 3.643768 1.089717 9 C 1.513889 2.492024 3.425083 2.707776 2.470800 10 H 2.134270 2.723136 3.717415 3.071536 3.414971 11 H 2.132602 2.706792 3.688165 2.462886 2.685539 12 H 2.124834 3.429017 4.234781 3.689081 2.686962 13 C 1.513800 2.491960 2.707663 3.425046 2.470673 14 H 2.134163 2.723262 3.071749 3.717502 3.414854 15 H 2.132546 2.706441 2.462451 3.687918 2.685696 16 H 2.124689 3.428909 3.688772 4.234686 2.686453 17 C 2.471991 1.459931 2.106731 2.106851 3.771242 18 N 3.476291 2.619428 3.173933 3.174254 4.868068 6 7 8 9 10 6 H 0.000000 7 H 1.789908 0.000000 8 H 1.785190 1.785166 0.000000 9 C 3.416433 2.691351 2.685946 0.000000 10 H 4.241093 3.684148 3.680536 1.089670 0.000000 11 H 3.682641 2.444041 3.020697 1.090449 1.788952 12 H 3.679127 3.030479 2.440323 1.089742 1.787838 13 C 2.690864 3.416359 2.686118 2.474820 2.700424 14 H 3.683855 4.241041 3.680522 2.700130 2.466487 15 H 2.443800 3.682602 3.021464 3.417913 3.695701 16 H 3.029363 3.678880 2.440083 2.684965 3.033091 17 C 4.034867 4.034829 4.580676 2.941787 2.585074 18 N 5.150390 5.150539 5.600622 3.678710 3.005957 11 12 13 14 15 11 H 0.000000 12 H 1.786947 0.000000 13 C 3.417869 2.684761 0.000000 14 H 3.695594 3.032303 1.089673 0.000000 15 H 4.239856 3.675410 1.090468 1.788901 0.000000 16 H 3.675326 2.432889 1.089733 1.787950 1.786978 17 C 3.283235 3.932728 2.941636 2.585109 3.282538 18 N 4.060208 4.615492 3.678311 3.005652 4.059048 16 17 18 16 H 0.000000 17 C 3.932774 0.000000 18 N 4.615458 1.159626 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 -0.666980 -0.018570 0.000023 2 6 0 0.468301 1.001903 -0.001119 3 1 0 0.353852 1.629363 0.887114 4 1 0 0.353648 1.627693 -0.890519 5 6 0 -1.974814 0.739234 -0.000492 6 1 0 -2.026863 1.360550 0.894043 7 1 0 -2.026961 1.359345 -0.895865 8 1 0 -2.791575 0.017856 0.000011 9 6 0 -0.586048 -0.888108 -1.236591 10 1 0 0.362295 -1.424770 -1.232172 11 1 0 -0.656529 -0.252322 -2.119704 12 1 0 -1.417613 -1.592067 -1.214711 13 6 0 -0.585739 -0.885657 1.238228 14 1 0 0.362401 -1.422689 1.234314 15 1 0 -0.655333 -0.248091 2.120150 16 1 0 -1.417707 -1.589180 1.218176 17 6 0 1.776730 0.354283 -0.000527 18 7 0 2.805523 -0.180803 0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766368 1.7564866 1.7397452 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9080722579 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=85137727. 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) = -306.393763793 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 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=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.82D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.14D-07 1.44D-04. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.05D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 5.23D-13 1.72D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.21D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 297 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51516 -10.47140 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66919 -0.65225 -0.61721 -0.60856 Alpha occ. eigenvalues -- -0.60033 -0.59333 -0.59177 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14119 -0.12381 -0.08298 -0.07807 Alpha virt. eigenvalues -- -0.07107 -0.06114 -0.04149 -0.03693 -0.03556 Alpha virt. eigenvalues -- -0.02095 -0.02024 -0.01672 0.00409 0.01290 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03895 0.17188 0.27895 Alpha virt. eigenvalues -- 0.27956 0.28844 0.29391 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39361 0.41893 0.44264 0.47143 0.49046 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57858 0.58817 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63649 0.64203 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68246 0.69545 0.71480 0.72654 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77623 0.77823 0.80149 Alpha virt. eigenvalues -- 0.81856 0.82389 0.99770 1.02748 1.09798 Alpha virt. eigenvalues -- 1.24651 1.25277 1.26101 1.26316 1.29062 Alpha virt. eigenvalues -- 1.30683 1.34489 1.37106 1.45175 1.52357 Alpha virt. eigenvalues -- 1.55024 1.59998 1.60940 1.61388 1.63368 Alpha virt. eigenvalues -- 1.65757 1.66703 1.68699 1.68956 1.76404 Alpha virt. eigenvalues -- 1.77184 1.81553 1.82006 1.82652 1.83828 Alpha virt. eigenvalues -- 1.86020 1.86802 1.89079 1.89093 1.90519 Alpha virt. eigenvalues -- 1.90883 1.92033 1.94655 1.97163 2.07530 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16824 2.20415 2.21349 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40796 2.43286 2.43654 Alpha virt. eigenvalues -- 2.45537 2.46558 2.47905 2.49434 2.53348 Alpha virt. eigenvalues -- 2.61612 2.65557 2.67045 2.67450 2.71160 Alpha virt. eigenvalues -- 2.71241 2.73171 2.76830 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03124 3.03349 3.15000 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23271 3.29897 Alpha virt. eigenvalues -- 3.31097 3.90477 3.97325 4.09728 4.30696 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853218 0.221226 -0.031024 -0.031019 0.234972 -0.028733 2 C 0.221226 5.056444 0.386261 0.386233 -0.045889 -0.003102 3 H -0.031024 0.386261 0.471638 -0.020924 -0.002243 0.003454 4 H -0.031019 0.386233 -0.020924 0.471640 -0.002248 -0.000470 5 C 0.234972 -0.045889 -0.002243 -0.002248 4.926312 0.389364 6 H -0.028733 -0.003102 0.003454 -0.000470 0.389364 0.495960 7 H -0.028728 -0.003099 -0.000471 0.003455 0.389359 -0.023095 8 H -0.028047 0.003616 -0.000018 -0.000018 0.391928 -0.022244 9 C 0.229825 -0.042348 0.003578 -0.002916 -0.043504 0.003738 10 H -0.027979 -0.006127 0.000103 -0.000257 0.003515 -0.000174 11 H -0.029742 -0.001307 0.000016 0.003119 -0.002724 0.000011 12 H -0.028144 0.003877 -0.000144 -0.000047 -0.002942 0.000032 13 C 0.229817 -0.042352 -0.002919 0.003579 -0.043516 -0.002930 14 H -0.027986 -0.006127 -0.000256 0.000103 0.003516 0.000025 15 H -0.029745 -0.001306 0.003122 0.000016 -0.002729 0.003106 16 H -0.028155 0.003878 -0.000047 -0.000144 -0.002940 -0.000406 17 C -0.037544 0.258827 -0.029270 -0.029242 0.004183 0.000126 18 N -0.001095 -0.080153 -0.000376 -0.000372 -0.000043 0.000001 7 8 9 10 11 12 1 N -0.028728 -0.028047 0.229825 -0.027979 -0.029742 -0.028144 2 C -0.003099 0.003616 -0.042348 -0.006127 -0.001307 0.003877 3 H -0.000471 -0.000018 0.003578 0.000103 0.000016 -0.000144 4 H 0.003455 -0.000018 -0.002916 -0.000257 0.003119 -0.000047 5 C 0.389359 0.391928 -0.043504 0.003515 -0.002724 -0.002942 6 H -0.023095 -0.022244 0.003738 -0.000174 0.000011 0.000032 7 H 0.495961 -0.022246 -0.002931 0.000025 0.003105 -0.000404 8 H -0.022246 0.488275 -0.003010 -0.000007 -0.000379 0.002967 9 C -0.002931 -0.003010 4.953248 0.387883 0.388590 0.389947 10 H 0.000025 -0.000007 0.387883 0.469171 -0.021640 -0.020531 11 H 0.003105 -0.000379 0.388590 -0.021640 0.497744 -0.022775 12 H -0.000404 0.002967 0.389947 -0.020531 -0.022775 0.490774 13 C 0.003738 -0.003014 -0.044244 -0.002686 0.003663 -0.003281 14 H -0.000174 -0.000007 -0.002685 0.002663 0.000029 -0.000364 15 H 0.000011 -0.000378 0.003663 0.000029 -0.000188 0.000030 16 H 0.000032 0.002968 -0.003284 -0.000363 0.000030 0.003272 17 C 0.000127 -0.000216 -0.005730 0.009685 -0.001204 0.000176 18 N 0.000001 0.000000 -0.001584 0.002226 -0.000019 0.000025 13 14 15 16 17 18 1 N 0.229817 -0.027986 -0.029745 -0.028155 -0.037544 -0.001095 2 C -0.042352 -0.006127 -0.001306 0.003878 0.258827 -0.080153 3 H -0.002919 -0.000256 0.003122 -0.000047 -0.029270 -0.000376 4 H 0.003579 0.000103 0.000016 -0.000144 -0.029242 -0.000372 5 C -0.043516 0.003516 -0.002729 -0.002940 0.004183 -0.000043 6 H -0.002930 0.000025 0.003106 -0.000406 0.000126 0.000001 7 H 0.003738 -0.000174 0.000011 0.000032 0.000127 0.000001 8 H -0.003014 -0.000007 -0.000378 0.002968 -0.000216 0.000000 9 C -0.044244 -0.002685 0.003663 -0.003284 -0.005730 -0.001584 10 H -0.002686 0.002663 0.000029 -0.000363 0.009685 0.002226 11 H 0.003663 0.000029 -0.000188 0.000030 -0.001204 -0.000019 12 H -0.003281 -0.000364 0.000030 0.003272 0.000176 0.000025 13 C 4.953247 0.387885 0.388592 0.389953 -0.005725 -0.001584 14 H 0.387885 0.469178 -0.021645 -0.020522 0.009682 0.002227 15 H 0.388592 -0.021645 0.497757 -0.022774 -0.001207 -0.000019 16 H 0.389953 -0.020522 -0.022774 0.490781 0.000177 0.000025 17 C -0.005725 0.009682 -0.001207 0.000177 4.680730 0.792287 18 N -0.001584 0.002227 -0.000019 0.000025 0.792287 6.682926 Mulliken charges: 1 1 N -0.411118 2 C -0.088553 3 H 0.219520 4 H 0.219513 5 C -0.194369 6 H 0.185336 7 H 0.185334 8 H 0.189830 9 C -0.208238 10 H 0.204463 11 H 0.183670 12 H 0.187531 13 C -0.208224 14 H 0.204457 15 H 0.183665 16 H 0.187519 17 C 0.354137 18 N -0.394472 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411118 2 C 0.350479 5 C 0.366132 9 C 0.367426 13 C 0.367416 17 C 0.354137 18 N -0.394472 APT charges: 1 1 N -0.362085 2 C 0.364690 3 H 0.057248 4 H 0.057263 5 C 0.196329 6 H 0.054118 7 H 0.054119 8 H 0.057167 9 C 0.163465 10 H 0.072379 11 H 0.053184 12 H 0.059284 13 C 0.163444 14 H 0.072383 15 H 0.053177 16 H 0.059290 17 C -0.058278 18 N -0.117176 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362085 2 C 0.479201 5 C 0.361732 9 C 0.348312 13 C 0.348294 17 C -0.058278 18 N -0.117176 Electronic spatial extent (au): = 802.1831 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6746 Y= 1.0108 Z= -0.0013 Tot= 5.7639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9028 YY= -33.6706 ZZ= -34.6164 XY= 1.8533 XZ= -0.0021 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7260 ZZ= 1.7802 XY= 1.8533 XZ= -0.0021 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0459 YYY= 1.2365 ZZZ= 0.0028 XYY= -5.5343 XXY= 5.1564 XXZ= -0.0066 XZZ= -5.7457 YZZ= -0.9983 YYZ= -0.0052 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1874 YYYY= -189.5951 ZZZZ= -178.0651 XXXY= 9.8120 XXXZ= -0.0172 YYYX= 3.0974 YYYZ= 0.0183 ZZZX= 0.0047 ZZZY= -0.0096 XXYY= -126.8863 XXZZ= -134.7279 YYZZ= -55.9424 XXYZ= -0.0077 YYXZ= -0.0013 ZZXY= 0.0622 N-N= 3.159080722579D+02 E-N=-1.330074982074D+03 KE= 3.033942874637D+02 Exact polarizability: 70.478 -4.179 54.501 0.007 -0.002 52.335 Approx polarizability: 102.552 -12.613 79.839 0.020 -0.010 72.359 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 --- -2.0173 -0.0005 0.0002 0.0007 7.3298 9.5419 Low frequencies --- 91.8405 154.0999 210.9923 Diagonal vibrational polarizability: 6.5941896 7.1825452 21.1901491 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 -- 91.8346 154.0999 210.9919 Red. masses -- 3.0507 5.3767 1.0736 Frc consts -- 0.0152 0.0752 0.0282 IR Inten -- 6.1538 8.5306 0.3921 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.06 0.06 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.19 -0.04 0.17 0.00 0.00 0.00 -0.02 3 1 0.04 -0.16 0.31 -0.07 0.16 0.00 0.02 -0.01 0.00 4 1 -0.04 0.16 0.31 -0.07 0.16 0.00 -0.02 0.01 0.00 5 6 0.00 0.00 -0.12 -0.05 -0.13 0.00 0.00 0.00 0.03 6 1 -0.06 0.09 -0.19 -0.15 -0.14 0.00 0.17 0.26 -0.15 7 1 0.06 -0.09 -0.19 -0.15 -0.14 0.00 -0.17 -0.26 -0.14 8 1 0.00 0.00 -0.10 0.06 -0.26 0.00 0.00 0.00 0.40 9 6 0.15 -0.01 0.07 0.19 0.08 -0.01 -0.02 0.01 -0.01 10 1 0.10 -0.10 0.24 0.26 0.21 -0.01 -0.16 -0.23 0.12 11 1 0.37 -0.01 0.05 0.10 0.08 0.00 0.28 0.05 -0.01 12 1 0.08 0.07 -0.08 0.29 -0.04 -0.01 -0.21 0.22 -0.17 13 6 -0.15 0.01 0.07 0.19 0.08 0.01 0.02 -0.01 -0.01 14 1 -0.10 0.10 0.24 0.26 0.21 0.01 0.16 0.23 0.12 15 1 -0.37 0.01 0.05 0.10 0.08 0.00 -0.28 -0.05 -0.01 16 1 -0.08 -0.07 -0.08 0.29 -0.04 0.01 0.21 -0.22 -0.17 17 6 0.00 0.00 -0.02 -0.08 0.10 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 -0.26 -0.30 -0.33 0.00 0.00 0.00 0.04 4 5 6 A A A Frequencies -- 284.0444 285.2895 327.7600 Red. masses -- 1.0428 1.0462 2.9810 Frc consts -- 0.0496 0.0502 0.1887 IR Inten -- 0.0879 0.0618 0.7250 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.04 0.00 2 6 0.00 0.00 0.04 -0.02 0.01 0.00 -0.05 0.06 0.00 3 1 -0.01 -0.04 0.06 -0.03 0.01 0.00 -0.13 0.04 0.00 4 1 0.01 0.04 0.06 -0.03 0.01 0.00 -0.13 0.04 0.00 5 6 0.00 0.00 -0.02 0.01 -0.01 0.00 0.16 0.17 0.00 6 1 0.18 0.35 -0.25 0.02 0.01 -0.01 0.30 0.18 0.00 7 1 -0.18 -0.34 -0.25 0.00 -0.03 -0.01 0.30 0.18 0.00 8 1 0.00 0.00 0.43 0.00 0.00 0.02 0.00 0.35 0.00 9 6 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.16 0.08 10 1 0.12 0.21 -0.15 -0.14 -0.30 0.21 0.02 -0.12 0.10 11 1 -0.27 -0.01 0.00 0.42 0.02 0.00 -0.09 -0.29 -0.01 12 1 0.16 -0.17 0.12 -0.20 0.24 -0.19 0.03 -0.19 0.24 13 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.16 -0.08 14 1 -0.10 -0.18 -0.12 -0.16 -0.32 -0.23 0.02 -0.12 -0.10 15 1 0.22 0.01 0.00 0.44 0.02 0.00 -0.09 -0.29 0.01 16 1 -0.14 0.14 0.10 -0.22 0.26 0.20 0.03 -0.19 -0.24 17 6 0.00 0.00 0.03 -0.01 0.03 0.00 -0.02 0.18 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 -0.01 0.00 7 8 9 A A A Frequencies -- 352.1539 378.3051 416.7322 Red. masses -- 2.8537 2.6816 3.5572 Frc consts -- 0.2085 0.2261 0.3640 IR Inten -- 0.0359 0.0473 0.3655 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.08 -0.02 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.12 -0.11 0.00 3 1 0.12 0.09 -0.18 0.22 -0.38 0.41 -0.03 -0.10 0.00 4 1 -0.12 -0.09 -0.18 -0.22 0.38 0.41 -0.03 -0.10 0.00 5 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.01 0.16 0.00 6 1 0.13 -0.02 0.18 -0.10 -0.01 -0.07 0.15 0.18 0.00 7 1 -0.13 0.02 0.18 0.10 0.01 -0.07 0.15 0.18 0.00 8 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.13 0.33 0.00 9 6 0.19 0.04 0.02 -0.05 0.00 0.02 0.16 0.01 -0.01 10 1 0.28 0.19 0.10 -0.04 0.01 -0.05 0.24 0.16 0.12 11 1 0.20 0.06 0.03 -0.13 -0.01 0.02 0.22 0.03 0.00 12 1 0.31 -0.09 -0.10 -0.04 -0.02 0.09 0.27 -0.11 -0.16 13 6 -0.19 -0.04 0.02 0.05 0.00 0.02 0.16 0.01 0.01 14 1 -0.28 -0.19 0.10 0.04 -0.01 -0.05 0.24 0.16 -0.13 15 1 -0.20 -0.06 0.03 0.13 0.01 0.02 0.22 0.03 0.00 16 1 -0.31 0.09 -0.10 0.04 0.02 0.09 0.27 -0.11 0.16 17 6 0.00 0.00 -0.20 0.00 0.00 -0.31 -0.21 -0.24 0.00 18 7 0.00 0.00 0.07 0.00 0.00 0.16 -0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.4891 442.9837 570.7239 Red. masses -- 2.6565 2.2899 4.0958 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9247 0.0321 1.7400 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.15 0.00 0.00 0.00 -0.15 0.19 0.09 0.00 2 6 0.06 0.06 0.00 0.00 0.00 0.08 0.02 0.11 0.00 3 1 0.14 0.07 0.01 -0.05 -0.25 0.25 0.11 0.11 0.02 4 1 0.14 0.07 -0.01 0.05 0.25 0.25 0.11 0.11 -0.02 5 6 -0.17 0.02 0.00 0.00 0.00 0.14 0.22 -0.15 0.00 6 1 -0.25 0.00 0.01 0.20 -0.14 0.26 0.10 -0.16 0.00 7 1 -0.26 0.01 -0.01 -0.20 0.14 0.26 0.10 -0.16 0.00 8 1 -0.06 -0.11 0.00 0.00 0.00 0.24 0.32 -0.26 0.00 9 6 0.03 -0.05 0.18 0.03 -0.15 -0.09 -0.05 0.03 0.07 10 1 0.04 -0.03 0.38 0.04 -0.14 0.04 -0.14 -0.13 -0.09 11 1 0.08 -0.29 0.01 0.05 -0.28 -0.18 -0.17 -0.05 0.02 12 1 0.06 -0.08 0.30 0.03 -0.16 0.01 -0.15 0.16 0.31 13 6 0.03 -0.05 -0.18 -0.03 0.15 -0.09 -0.05 0.03 -0.07 14 1 0.04 -0.03 -0.38 -0.04 0.14 0.04 -0.14 -0.13 0.09 15 1 0.08 -0.28 -0.01 -0.05 0.28 -0.18 -0.17 -0.05 -0.02 16 1 0.06 -0.08 -0.30 -0.03 0.16 0.01 -0.15 0.16 -0.31 17 6 0.02 -0.08 0.00 0.00 0.00 0.03 -0.24 -0.22 0.00 18 7 0.07 -0.01 0.00 0.00 0.00 0.00 -0.09 0.12 0.00 13 14 15 A A A Frequencies -- 745.7868 895.2740 911.8042 Red. masses -- 4.2059 3.2325 2.6621 Frc consts -- 1.3783 1.5265 1.3040 IR Inten -- 0.2589 28.0792 19.4899 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.05 0.00 0.23 0.11 0.00 0.00 0.00 0.21 2 6 0.14 0.27 0.00 -0.06 -0.25 0.00 0.00 0.00 0.14 3 1 0.22 0.25 0.02 0.00 -0.19 -0.04 0.09 0.46 -0.17 4 1 0.22 0.25 -0.03 0.00 -0.19 0.04 -0.09 -0.46 -0.17 5 6 -0.13 0.08 0.00 -0.14 0.13 0.00 0.00 0.00 0.05 6 1 -0.13 0.09 0.00 -0.32 0.07 0.03 -0.23 0.15 -0.07 7 1 -0.13 0.09 0.00 -0.32 0.07 -0.03 0.23 -0.15 -0.07 8 1 -0.13 0.08 0.00 0.17 -0.22 0.00 0.00 0.00 -0.08 9 6 0.01 -0.16 -0.23 0.05 -0.01 -0.05 0.01 -0.13 -0.14 10 1 0.00 -0.19 -0.23 -0.05 -0.20 -0.21 0.03 -0.11 -0.21 11 1 -0.02 -0.18 -0.25 -0.09 -0.10 -0.10 -0.02 0.07 0.01 12 1 -0.03 -0.11 -0.13 -0.08 0.16 0.27 -0.03 -0.07 -0.16 13 6 0.01 -0.16 0.23 0.05 -0.01 0.05 -0.01 0.13 -0.14 14 1 0.00 -0.19 0.23 -0.05 -0.20 0.21 -0.02 0.11 -0.21 15 1 -0.02 -0.18 0.25 -0.09 -0.10 0.10 0.03 -0.07 0.01 16 1 -0.03 -0.11 0.13 -0.08 0.16 -0.27 0.03 0.07 -0.16 17 6 -0.06 -0.10 0.00 -0.02 0.07 0.00 0.00 0.00 -0.07 18 7 0.00 0.03 0.00 -0.07 0.02 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 963.2550 990.2590 1008.2571 Red. masses -- 2.9006 2.9448 1.5835 Frc consts -- 1.5857 1.7014 0.9484 IR Inten -- 14.3677 20.3566 2.1755 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 2 6 -0.17 -0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 3 1 -0.16 0.01 -0.03 0.46 -0.12 0.00 -0.12 0.45 -0.18 4 1 -0.16 0.01 0.03 0.46 -0.12 0.00 0.12 -0.45 -0.17 5 6 0.18 -0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 6 1 -0.11 -0.07 0.00 -0.09 -0.05 0.01 0.19 -0.13 0.06 7 1 -0.11 -0.07 0.00 -0.09 -0.05 -0.01 -0.19 0.13 0.06 8 1 0.38 -0.26 0.00 0.18 -0.16 0.00 0.00 0.00 0.11 9 6 -0.03 -0.02 -0.12 -0.04 -0.01 -0.02 0.02 0.06 0.02 10 1 0.03 0.10 0.28 0.05 0.15 0.21 -0.06 -0.09 0.05 11 1 0.09 -0.26 -0.30 0.10 -0.05 -0.07 -0.06 -0.18 -0.15 12 1 0.06 -0.11 0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 13 6 -0.03 -0.02 0.12 -0.04 -0.01 0.02 -0.02 -0.06 0.02 14 1 0.03 0.10 -0.28 0.05 0.15 -0.21 0.06 0.09 0.05 15 1 0.09 -0.26 0.30 0.10 -0.05 0.07 0.06 0.18 -0.15 16 1 0.06 -0.12 -0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 17 6 0.06 0.00 0.00 -0.07 0.10 0.00 0.00 0.00 -0.08 18 7 0.07 -0.04 0.00 -0.16 0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.7546 1139.6039 1139.7728 Red. masses -- 1.1928 1.3168 1.3264 Frc consts -- 0.8163 1.0076 1.0152 IR Inten -- 0.0080 0.1678 1.0076 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.01 0.05 0.03 -0.04 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 0.05 -0.01 3 1 0.00 0.01 0.00 0.30 -0.11 0.05 -0.09 0.00 0.01 4 1 0.00 -0.01 0.00 -0.26 0.11 0.05 -0.17 0.03 0.00 5 6 0.00 0.00 0.08 -0.01 -0.02 0.02 0.04 0.11 0.00 6 1 -0.30 0.23 -0.10 -0.02 0.06 -0.03 -0.36 -0.02 0.07 7 1 0.30 -0.23 -0.10 0.12 -0.05 -0.01 -0.34 -0.04 -0.08 8 1 0.00 0.00 -0.18 -0.06 0.05 -0.04 0.45 -0.34 -0.01 9 6 -0.04 0.05 -0.04 0.09 0.03 -0.04 -0.02 -0.04 0.03 10 1 0.00 0.12 0.36 -0.09 -0.28 -0.15 0.04 0.07 -0.06 11 1 0.11 -0.26 -0.27 -0.17 -0.16 -0.16 0.04 0.15 0.17 12 1 0.10 -0.11 0.09 -0.09 0.26 0.42 0.01 -0.09 -0.21 13 6 0.04 -0.05 -0.04 -0.08 -0.02 -0.03 -0.04 -0.04 -0.04 14 1 0.00 -0.12 0.36 0.07 0.25 -0.16 0.06 0.15 0.02 15 1 -0.11 0.26 -0.27 0.15 0.11 -0.10 0.09 0.19 -0.21 16 1 -0.10 0.11 0.09 0.08 -0.23 0.34 0.04 -0.16 0.32 17 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.02 0.01 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.9700 1259.4555 1295.6939 Red. masses -- 1.2959 1.8141 1.9418 Frc consts -- 1.1401 1.6954 1.9207 IR Inten -- 0.0163 1.1188 0.3112 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.08 -0.11 0.14 0.00 0.17 0.12 0.00 2 6 0.00 0.00 -0.01 -0.05 -0.04 0.00 -0.04 -0.03 0.00 3 1 0.48 0.06 0.02 0.23 0.06 -0.02 0.03 0.04 -0.04 4 1 -0.48 -0.06 0.02 0.23 0.06 0.02 0.03 0.04 0.04 5 6 0.00 0.00 -0.10 0.04 -0.04 0.00 -0.07 -0.07 0.00 6 1 0.28 -0.24 0.08 0.02 0.01 -0.03 0.26 0.09 -0.09 7 1 -0.28 0.24 0.08 0.02 0.01 0.03 0.26 0.08 0.09 8 1 0.00 0.00 0.19 -0.02 0.04 0.00 -0.28 0.17 0.00 9 6 -0.05 0.01 -0.04 0.06 -0.09 0.03 -0.09 -0.05 0.01 10 1 0.01 0.11 0.20 0.06 -0.09 -0.35 0.10 0.28 0.08 11 1 0.09 -0.08 -0.11 -0.16 0.27 0.32 0.24 0.13 0.11 12 1 0.06 -0.12 -0.02 -0.17 0.17 -0.13 0.05 -0.23 -0.28 13 6 0.05 -0.01 -0.04 0.06 -0.09 -0.03 -0.09 -0.05 -0.01 14 1 -0.01 -0.11 0.20 0.06 -0.09 0.35 0.10 0.28 -0.08 15 1 -0.09 0.08 -0.11 -0.16 0.27 -0.32 0.24 0.13 -0.12 16 1 -0.06 0.12 -0.02 -0.17 0.17 0.13 0.05 -0.23 0.29 17 6 0.00 0.00 0.04 0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.9470 1394.9145 1453.8873 Red. masses -- 1.4955 1.3786 1.1411 Frc consts -- 1.5655 1.5804 1.4212 IR Inten -- 3.3855 7.8241 8.3853 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 0.02 -0.08 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.04 -0.15 0.01 0.00 0.00 0.00 0.00 3 1 -0.56 -0.20 0.02 0.63 0.18 -0.01 -0.03 -0.02 0.01 4 1 0.56 0.20 0.02 0.63 0.18 0.01 0.03 0.02 0.00 5 6 0.00 0.00 -0.07 -0.02 0.04 0.00 0.00 0.00 -0.01 6 1 0.10 -0.17 0.06 0.06 -0.08 0.08 0.01 -0.02 0.01 7 1 -0.10 0.17 0.06 0.06 -0.08 -0.08 0.00 0.02 0.01 8 1 0.00 0.00 0.23 0.15 -0.14 0.00 0.00 0.00 0.04 9 6 0.01 0.01 -0.06 -0.01 0.01 -0.01 0.00 0.05 0.06 10 1 -0.03 -0.05 0.14 -0.02 0.01 0.08 -0.13 -0.20 -0.34 11 1 -0.01 -0.04 -0.09 0.04 0.01 -0.01 0.02 -0.33 -0.23 12 1 0.03 -0.01 0.16 0.03 -0.04 0.07 0.16 -0.17 -0.34 13 6 -0.01 -0.01 -0.06 -0.01 0.01 0.01 0.00 -0.05 0.05 14 1 0.03 0.05 0.14 -0.02 0.01 -0.08 0.13 0.20 -0.33 15 1 0.01 0.04 -0.09 0.04 0.01 0.01 -0.02 0.33 -0.22 16 1 -0.03 0.01 0.16 0.03 -0.04 -0.07 -0.15 0.16 -0.33 17 6 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.7318 1475.4445 1484.6068 Red. masses -- 1.1438 1.0918 1.0426 Frc consts -- 1.4262 1.4004 1.3539 IR Inten -- 8.3513 2.7419 0.2243 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 3 1 -0.05 -0.05 0.03 -0.15 0.46 -0.38 0.01 0.00 0.00 4 1 -0.06 -0.05 -0.03 -0.15 0.46 0.38 -0.01 0.00 0.00 5 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 6 1 0.42 -0.12 0.12 0.07 -0.21 0.16 -0.24 -0.10 0.03 7 1 0.42 -0.12 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 8 1 0.28 -0.35 0.00 -0.01 0.02 0.00 0.00 0.00 0.38 9 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 10 1 -0.06 -0.11 -0.22 0.00 0.01 -0.03 0.12 0.18 0.13 11 1 -0.02 -0.19 -0.12 0.11 0.08 0.05 -0.28 -0.18 -0.09 12 1 0.06 -0.06 -0.23 0.01 -0.02 0.15 -0.21 0.25 -0.26 13 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 14 1 -0.07 -0.11 0.23 0.00 0.01 0.03 -0.12 -0.18 0.13 15 1 -0.02 -0.20 0.13 0.11 0.08 -0.05 0.28 0.18 -0.09 16 1 0.06 -0.07 0.24 0.01 -0.02 -0.15 0.21 -0.25 -0.26 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.2027 1495.8990 1502.5629 Red. masses -- 1.0601 1.0398 1.1347 Frc consts -- 1.3964 1.3709 1.5094 IR Inten -- 3.4077 0.3095 2.5725 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 3 1 -0.05 0.12 -0.09 0.02 0.01 0.00 0.06 0.18 -0.13 4 1 -0.05 0.12 0.09 -0.02 -0.01 0.00 0.06 0.18 0.13 5 6 -0.04 -0.02 0.00 0.00 0.00 0.01 0.05 -0.04 0.00 6 1 0.18 0.35 -0.24 0.12 0.04 -0.01 -0.23 0.20 -0.17 7 1 0.17 0.35 0.24 -0.13 -0.05 -0.02 -0.23 0.20 0.17 8 1 0.26 -0.33 0.00 0.00 0.01 -0.20 -0.11 0.15 0.00 9 6 0.02 0.00 -0.03 0.03 0.02 -0.01 0.00 0.04 0.04 10 1 -0.06 -0.13 0.27 -0.15 -0.27 0.33 -0.17 -0.26 -0.22 11 1 -0.20 0.17 0.12 -0.41 0.09 0.08 0.03 -0.14 -0.09 12 1 0.05 -0.04 0.03 0.11 -0.10 -0.21 0.21 -0.22 -0.19 13 6 0.01 0.00 0.03 -0.03 -0.02 -0.01 0.00 0.04 -0.04 14 1 -0.06 -0.12 -0.26 0.15 0.28 0.34 -0.17 -0.26 0.22 15 1 -0.18 0.17 -0.12 0.41 -0.10 0.09 0.03 -0.14 0.09 16 1 0.04 -0.04 -0.04 -0.11 0.11 -0.21 0.21 -0.22 0.20 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.0332 1520.3548 1532.5376 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4311 1.4393 1.4625 IR Inten -- 34.4821 46.6746 60.7370 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.03 -0.04 0.00 2 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 3 1 0.06 0.02 0.00 -0.01 -0.18 0.13 0.00 0.06 -0.04 4 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.13 0.00 0.06 0.04 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 6 1 -0.39 -0.12 0.04 0.06 -0.02 0.02 0.01 0.28 -0.20 7 1 0.39 0.12 0.04 0.06 -0.02 -0.02 0.01 0.28 0.20 8 1 0.00 0.00 0.55 0.04 -0.05 0.00 0.15 -0.18 0.00 9 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.02 10 1 -0.12 -0.20 0.02 -0.11 -0.18 -0.15 0.14 0.25 -0.27 11 1 0.04 0.17 0.11 0.31 0.24 0.13 0.30 -0.13 -0.11 12 1 0.17 -0.19 0.10 0.20 -0.24 0.33 -0.14 0.15 0.16 13 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 14 1 0.12 0.20 0.02 -0.11 -0.18 0.15 0.14 0.25 0.27 15 1 -0.04 -0.17 0.11 0.31 0.24 -0.13 0.30 -0.13 0.11 16 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.14 0.15 -0.16 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.4720 3086.9382 3089.2003 Red. masses -- 12.6092 1.0414 1.0434 Frc consts -- 42.2400 5.8467 5.8667 IR Inten -- 7.6516 0.6979 0.1106 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 0.05 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 3 1 -0.04 0.04 -0.01 0.05 -0.24 -0.35 -0.05 0.27 0.40 4 1 -0.04 0.04 0.01 0.05 -0.24 0.36 -0.05 0.27 -0.40 5 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.26 0.38 -0.01 0.15 0.21 7 1 0.00 0.00 0.00 -0.01 0.26 -0.38 -0.01 0.14 -0.21 8 1 0.00 0.00 0.00 -0.31 -0.28 0.00 -0.19 -0.17 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.00 0.00 -0.05 0.03 0.00 -0.18 0.10 0.00 11 1 0.00 0.00 0.00 0.00 -0.04 0.05 0.02 -0.15 0.20 12 1 0.00 0.00 0.00 0.05 0.04 0.00 0.16 0.14 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 14 1 0.00 0.00 0.00 -0.05 0.03 0.00 -0.20 0.11 0.00 15 1 0.00 0.00 0.00 0.00 -0.04 -0.05 0.02 -0.16 -0.22 16 1 0.00 0.00 0.00 0.05 0.04 0.00 0.19 0.16 0.01 17 6 0.71 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.6979 3096.2273 3144.5274 Red. masses -- 1.0302 1.0361 1.1090 Frc consts -- 5.7943 5.8520 6.4609 IR Inten -- 0.4439 0.3143 2.1431 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 -0.03 0.00 0.00 0.00 -0.10 3 1 0.00 0.00 -0.01 -0.03 0.15 0.22 -0.08 0.40 0.57 4 1 0.00 -0.01 0.02 -0.03 0.15 -0.22 0.08 -0.40 0.57 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.15 0.22 0.00 -0.02 -0.02 7 1 0.00 -0.01 0.02 -0.01 0.15 -0.22 0.00 0.02 -0.02 8 1 0.01 0.01 0.00 -0.18 -0.16 0.00 0.00 0.00 0.00 9 6 0.00 0.02 0.03 0.00 0.01 0.02 0.00 0.00 0.00 10 1 0.35 -0.19 0.01 0.28 -0.16 0.00 -0.01 0.01 0.00 11 1 -0.03 0.26 -0.35 -0.02 0.21 -0.28 0.00 0.01 -0.01 12 1 -0.31 -0.26 0.01 -0.24 -0.20 0.01 0.01 0.01 0.00 13 6 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 14 1 -0.34 0.19 0.01 0.28 -0.15 0.00 0.01 -0.01 0.00 15 1 0.03 -0.25 -0.34 -0.02 0.21 0.28 0.00 -0.01 -0.01 16 1 0.30 0.25 0.01 -0.24 -0.20 -0.01 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.8171 3191.7383 3192.3391 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6462 6.6614 6.6600 IR Inten -- 0.0074 0.0745 0.1555 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 0.01 0.00 0.00 0.00 0.00 0.02 0.03 4 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 5 6 0.00 0.00 -0.08 -0.03 -0.06 0.00 0.00 0.00 -0.05 6 1 -0.02 0.34 0.49 -0.01 0.12 0.19 -0.01 0.22 0.31 7 1 0.02 -0.34 0.49 -0.01 0.15 -0.23 0.01 -0.20 0.28 8 1 0.00 0.00 -0.01 0.42 0.38 0.00 0.03 0.03 -0.01 9 6 0.00 -0.03 0.02 0.01 0.04 -0.03 0.01 0.05 -0.03 10 1 -0.10 0.05 0.00 0.09 -0.04 0.00 0.12 -0.05 0.00 11 1 -0.02 0.16 -0.22 0.03 -0.22 0.29 0.03 -0.29 0.39 12 1 0.16 0.13 0.00 -0.24 -0.19 0.01 -0.30 -0.24 0.01 13 6 0.00 0.03 0.02 0.01 0.04 0.03 -0.01 -0.05 -0.03 14 1 0.10 -0.05 0.00 0.11 -0.05 0.00 -0.11 0.05 0.00 15 1 0.02 -0.17 -0.23 0.03 -0.25 -0.34 -0.03 0.26 0.35 16 1 -0.16 -0.13 0.00 -0.27 -0.22 -0.01 0.27 0.22 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3196.0038 3197.2376 3201.1800 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6729 6.6846 6.6973 IR Inten -- 0.0383 0.0018 0.3447 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 1 -0.01 0.15 0.23 0.00 0.02 0.02 0.00 0.04 0.06 7 1 -0.01 0.15 -0.23 0.00 -0.02 0.03 0.00 0.04 -0.06 8 1 0.44 0.40 0.00 -0.01 -0.01 0.00 0.13 0.12 0.00 9 6 0.01 -0.04 0.03 -0.07 0.01 -0.01 -0.07 0.00 0.00 10 1 -0.22 0.12 0.00 0.50 -0.28 0.01 0.45 -0.26 0.01 11 1 -0.03 0.23 -0.31 0.00 -0.09 0.12 -0.01 -0.04 0.05 12 1 0.15 0.12 0.00 0.30 0.26 -0.02 0.34 0.29 -0.02 13 6 0.01 -0.04 -0.03 0.07 -0.01 -0.01 -0.07 0.00 0.00 14 1 -0.23 0.13 0.00 -0.48 0.27 0.01 0.45 -0.26 -0.01 15 1 -0.02 0.23 0.30 0.00 0.08 0.10 -0.01 -0.03 -0.04 16 1 0.14 0.11 0.00 -0.31 -0.26 -0.02 0.34 0.29 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.146661027.472241037.35952 X 1.00000 -0.00313 0.00000 Y 0.00313 1.00000 0.00032 Z 0.00000 -0.00032 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47664 1.75649 1.73975 Zero-point vibrational energy 426587.1 (Joules/Mol) 101.95677 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.13 221.72 303.57 408.68 410.47 (Kelvin) 471.57 506.67 544.30 599.58 626.57 637.35 821.14 1073.02 1288.10 1311.88 1385.91 1424.76 1450.66 1550.65 1639.63 1639.88 1758.14 1812.07 1864.21 1917.81 2006.97 2091.82 2093.03 2122.83 2136.02 2151.26 2152.26 2161.85 2185.55 2187.45 2204.98 3430.72 4441.41 4444.66 4445.38 4454.77 4524.27 4587.99 4592.19 4593.06 4598.33 4600.11 4605.78 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171655 Thermal correction to Gibbs Free Energy= 0.130634 Sum of electronic and zero-point Energies= -306.231285 Sum of electronic and thermal Energies= -306.223053 Sum of electronic and thermal Enthalpies= -306.222109 Sum of electronic and thermal Free Energies= -306.263130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.277 86.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.316 19.090 Vibration 1 0.602 1.955 3.621 Vibration 2 0.620 1.898 2.621 Vibration 3 0.643 1.824 2.035 Vibration 4 0.682 1.703 1.509 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.516 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.817806D-60 -60.087350 -138.356236 Total V=0 0.444007D+15 14.647390 33.726862 Vib (Bot) 0.898893D-73 -73.046292 -168.195303 Vib (Bot) 1 0.223814D+01 0.349887 0.805645 Vib (Bot) 2 0.131425D+01 0.118678 0.273267 Vib (Bot) 3 0.940971D+00 -0.026424 -0.060843 Vib (Bot) 4 0.675420D+00 -0.170426 -0.392420 Vib (Bot) 5 0.672024D+00 -0.172615 -0.397461 Vib (Bot) 6 0.570854D+00 -0.243475 -0.560622 Vib (Bot) 7 0.523184D+00 -0.281346 -0.647823 Vib (Bot) 8 0.478502D+00 -0.320117 -0.737096 Vib (Bot) 9 0.422398D+00 -0.374278 -0.861807 Vib (Bot) 10 0.398380D+00 -0.399702 -0.920349 Vib (Bot) 11 0.389314D+00 -0.409700 -0.943368 Vib (Bot) 12 0.269474D+00 -0.569483 -1.311283 Vib (V=0) 0.488031D+02 1.688448 3.887795 Vib (V=0) 1 0.279331D+01 0.446119 1.027227 Vib (V=0) 2 0.190615D+01 0.280157 0.645085 Vib (V=0) 3 0.156556D+01 0.194671 0.448246 Vib (V=0) 4 0.134035D+01 0.127219 0.292933 Vib (V=0) 5 0.133763D+01 0.126334 0.290896 Vib (V=0) 6 0.125886D+01 0.099979 0.230209 Vib (V=0) 7 0.122369D+01 0.087670 0.201867 Vib (V=0) 8 0.119207D+01 0.076303 0.175693 Vib (V=0) 9 0.115454D+01 0.062408 0.143700 Vib (V=0) 10 0.113930D+01 0.056639 0.130415 Vib (V=0) 11 0.113369D+01 0.054495 0.125480 Vib (V=0) 12 0.106799D+01 0.028568 0.065781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234654D+06 5.370428 12.365867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000072399 -0.000062370 0.000032526 2 6 -0.000003567 0.000073590 0.000005388 3 1 0.000003760 -0.000016390 -0.000000897 4 1 0.000008559 -0.000004384 -0.000003455 5 6 -0.000046513 0.000005917 0.000006021 6 1 0.000000491 -0.000000633 0.000003275 7 1 0.000007376 0.000004074 -0.000004442 8 1 0.000002492 -0.000003892 -0.000002762 9 6 -0.000019259 0.000026974 0.000008150 10 1 0.000005728 -0.000013351 -0.000004237 11 1 0.000001809 -0.000006427 0.000001585 12 1 -0.000004911 -0.000008455 -0.000009635 13 6 -0.000001470 0.000029237 -0.000035899 14 1 -0.000005335 0.000000181 0.000000669 15 1 -0.000006374 0.000001837 0.000006047 16 1 0.000002885 0.000006641 -0.000000989 17 6 0.000020271 -0.000016355 -0.000010371 18 7 -0.000038340 -0.000016196 0.000009024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073590 RMS 0.000021490 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 --- 0.00103 0.00236 0.00322 0.00331 0.00613 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02435 Eigenvalues --- 0.02928 0.05335 0.06356 0.06418 0.06552 Eigenvalues --- 0.06725 0.06892 0.07503 0.08051 0.08655 Eigenvalues --- 0.10275 0.10833 0.11018 0.11029 0.11911 Eigenvalues --- 0.12747 0.12767 0.15818 0.18586 0.19353 Eigenvalues --- 0.19885 0.22991 0.39725 0.42184 0.42484 Eigenvalues --- 0.55518 0.62381 0.65440 0.65734 0.76036 Eigenvalues --- 0.77870 0.83236 0.87280 0.90324 0.91534 Eigenvalues --- 0.93380 0.93989 2.74535 Angle between quadratic step and forces= 79.80 degrees. Linear search not attempted -- first point. TrRot= 0.000018 0.000003 0.000051 0.000002 -0.000028 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.26041 0.00007 0.00000 0.00017 0.00019 -1.26022 Y1 0.03509 -0.00006 0.00000 -0.00013 -0.00013 0.03496 Z1 -0.00004 0.00003 0.00000 -0.00008 -0.00006 -0.00010 X2 0.88496 0.00000 0.00000 0.00010 0.00013 0.88509 Y2 -1.89332 0.00007 0.00000 0.00014 0.00015 -1.89318 Z2 0.00211 0.00001 0.00000 -0.00023 -0.00015 0.00196 X3 0.66868 0.00000 0.00000 0.00020 0.00028 0.66896 Y3 -3.07905 -0.00002 0.00000 -0.00005 -0.00005 -3.07910 Z3 -1.67640 0.00000 0.00000 -0.00015 -0.00008 -1.67648 X4 0.66830 0.00001 0.00000 0.00029 0.00027 0.66857 Y4 -3.07589 0.00000 0.00000 -0.00004 -0.00004 -3.07593 Z4 1.68284 0.00000 0.00000 -0.00031 -0.00024 1.68259 X5 -3.73186 -0.00005 0.00000 -0.00003 -0.00001 -3.73187 Y5 -1.39695 0.00001 0.00000 -0.00005 -0.00006 -1.39701 Z5 0.00093 0.00001 0.00000 0.00012 0.00006 0.00099 X6 -3.83022 0.00000 0.00000 0.00007 0.00014 -3.83007 Y6 -2.57107 0.00000 0.00000 -0.00054 -0.00056 -2.57162 Z6 -1.68950 0.00000 0.00000 0.00046 0.00040 -1.68909 X7 -3.83040 0.00001 0.00000 -0.00002 -0.00004 -3.83044 Y7 -2.56879 0.00000 0.00000 0.00043 0.00041 -2.56838 Z7 1.69294 0.00000 0.00000 0.00043 0.00037 1.69331 X8 -5.27531 0.00000 0.00000 0.00006 0.00007 -5.27524 Y8 -0.03374 0.00000 0.00000 0.00002 -0.00001 -0.03375 Z8 -0.00002 0.00000 0.00000 -0.00036 -0.00046 -0.00048 X9 -1.10747 -0.00002 0.00000 -0.00001 -0.00007 -1.10754 Y9 1.67828 0.00003 0.00000 -0.00002 -0.00002 1.67826 Z9 2.33682 0.00001 0.00000 -0.00010 -0.00008 2.33674 X10 0.68464 0.00001 0.00000 0.00004 -0.00002 0.68462 Y10 2.69243 -0.00001 0.00000 -0.00012 -0.00012 2.69231 Z10 2.32847 0.00000 0.00000 -0.00010 -0.00003 2.32844 X11 -1.24066 0.00000 0.00000 -0.00001 -0.00010 -1.24076 Y11 0.47682 -0.00001 0.00000 -0.00004 -0.00004 0.47678 Z11 4.00566 0.00000 0.00000 -0.00010 -0.00008 4.00558 X12 -2.67890 0.00000 0.00000 -0.00013 -0.00019 -2.67909 Y12 3.00857 -0.00001 0.00000 -0.00019 -0.00020 3.00837 Z12 2.29547 -0.00001 0.00000 -0.00036 -0.00038 2.29509 X13 -1.10689 0.00000 0.00000 -0.00022 -0.00014 -1.10703 Y13 1.67365 0.00003 0.00000 0.00015 0.00015 1.67380 Z13 -2.33991 -0.00004 0.00000 -0.00016 -0.00014 -2.34005 X14 0.68484 -0.00001 0.00000 0.00021 0.00028 0.68512 Y14 2.68849 0.00000 0.00000 -0.00063 -0.00062 2.68787 Z14 -2.33252 0.00000 0.00000 -0.00085 -0.00078 -2.33329 X15 -1.23840 -0.00001 0.00000 -0.00162 -0.00149 -1.23989 Y15 0.46882 0.00000 0.00000 0.00031 0.00030 0.46913 Z15 -4.00650 0.00001 0.00000 -0.00014 -0.00012 -4.00662 X16 -2.67908 0.00000 0.00000 0.00041 0.00048 -2.67860 Y16 3.00311 0.00001 0.00000 0.00087 0.00086 3.00398 Z16 -2.30202 0.00000 0.00000 0.00076 0.00074 -2.30128 X17 3.35753 0.00002 0.00000 0.00013 0.00015 3.35768 Y17 -0.66950 -0.00002 0.00000 -0.00009 -0.00007 -0.66957 Z17 0.00100 -0.00001 0.00000 -0.00004 0.00010 0.00110 X18 5.30167 -0.00004 0.00000 0.00005 0.00006 5.30173 Y18 0.34167 -0.00002 0.00000 0.00000 0.00003 0.34170 Z18 -0.00054 0.00001 0.00000 0.00072 0.00092 0.00038 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-3.853929D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|ACC2 12|10-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||opt_CN_Catfreq||1,1|N,-0.66698,0.01857,-0.000023|C,0.46 8301,-1.001903,0.001119|H,0.353852,-1.629363,-0.887114|H,0.353648,-1.6 27693,0.890519|C,-1.974814,-0.739234,0.000492|H,-2.026863,-1.36055,-0. 894043|H,-2.026961,-1.359345,0.895865|H,-2.791575,-0.017857,-0.000011| C,-0.586048,0.888108,1.236591|H,0.362295,1.42477,1.232172|H,-0.656529, 0.252322,2.119704|H,-1.417613,1.592067,1.214711|C,-0.585739,0.885657,- 1.238228|H,0.362401,1.422689,-1.234314|H,-0.655333,0.248091,-2.12015|H ,-1.417707,1.58918,-1.218176|C,1.77673,-0.354283,0.000527|N,2.805523,0 .180803,-0.000288||Version=EM64W-G09RevD.01|State=1-A|HF=-306.3937638| RMSD=5.243e-009|RMSF=2.149e-005|ZeroPoint=0.1624785|Thermal=0.1707103| Dipole=-2.2325508,-0.3976867,0.0005204|DipoleDeriv=-0.380589,-0.088503 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CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 6 minutes 58.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 17:04:29 2015.