Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\CN\KK_CN_OPT1.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- KK_CN_freq ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.02157 1.8447 0. H -0.65802 2.35049 0.89495 H -0.65802 2.35049 -0.89495 H -2.11112 1.82655 0. C -1.02157 -0.29384 -1.23745 C -1.02157 -0.29384 1.23745 H -0.64884 -1.31777 -1.23351 H -2.11108 -0.28907 -1.21617 H -0.66169 0.23607 -2.11993 H -2.11108 -0.28907 1.21617 H -0.64884 -1.31777 1.23351 H -0.66169 0.23607 2.11993 C 1.00676 0.45761 0. H 1.32678 1.00851 -0.88877 H 1.32678 1.00851 0.88877 N -0.51914 0.41905 0. C 1.58119 -0.88453 0. N 2.01592 -1.95957 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021570 1.844701 0.000000 2 1 0 -0.658022 2.350494 0.894947 3 1 0 -0.658022 2.350494 -0.894947 4 1 0 -2.111125 1.826548 0.000000 5 6 0 -1.021570 -0.293839 -1.237446 6 6 0 -1.021570 -0.293839 1.237446 7 1 0 -0.648840 -1.317773 -1.233509 8 1 0 -2.111084 -0.289074 -1.216167 9 1 0 -0.661687 0.236071 -2.119932 10 1 0 -2.111084 -0.289074 1.216167 11 1 0 -0.648840 -1.317773 1.233509 12 1 0 -0.661687 0.236071 2.119932 13 6 0 1.006758 0.457607 0.000000 14 1 0 1.326781 1.008511 -0.888767 15 1 0 1.326781 1.008511 0.888767 16 7 0 -0.519141 0.419052 0.000000 17 6 0 1.581185 -0.884530 0.000000 18 7 0 2.015917 -1.959567 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090378 0.000000 3 H 1.090378 1.789894 0.000000 4 H 1.089706 1.785205 1.785205 0.000000 5 C 2.470754 3.416396 2.691091 2.685972 0.000000 6 C 2.470754 2.691091 3.416396 2.685972 2.474892 7 H 3.414925 4.241060 3.683869 3.680567 1.089672 8 H 2.686838 3.679064 3.030163 2.440270 1.089732 9 H 2.685390 3.682430 2.443642 3.020695 1.090460 10 H 2.686838 3.030163 3.679064 2.440270 2.684638 11 H 3.414925 3.683869 4.241060 3.680567 2.700553 12 H 2.685390 2.443642 3.682430 3.020695 3.417939 13 C 2.457264 2.674966 2.674966 3.405172 2.491999 14 H 2.646483 2.986971 2.395913 3.643939 2.707849 15 H 2.646483 2.395913 2.986971 3.643939 3.425150 16 N 1.511592 2.133234 2.133234 2.124961 1.513909 17 C 3.771344 4.034893 4.034893 4.580731 2.941857 18 N 4.868140 5.150486 5.150486 5.600638 3.678621 6 7 8 9 10 6 C 0.000000 7 H 2.700553 0.000000 8 H 2.684638 1.787926 0.000000 9 H 3.417939 1.788950 1.786986 0.000000 10 H 1.089732 3.032704 2.432334 3.675063 0.000000 11 H 1.089672 2.467018 3.032704 3.695966 1.787926 12 H 1.090460 3.695966 3.675063 4.239864 1.786986 13 C 2.491999 2.722962 3.428926 2.706824 3.428926 14 H 3.425150 3.071404 3.689151 2.463014 4.234783 15 H 2.707849 3.717355 4.234783 3.688216 3.689151 16 N 1.513909 2.134228 2.124803 2.132584 2.124803 17 C 2.941857 2.585006 3.932745 3.283342 3.932745 18 N 3.678621 3.005724 4.615381 4.060111 4.615381 11 12 13 14 15 11 H 0.000000 12 H 1.788950 0.000000 13 C 2.722962 2.706824 0.000000 14 H 3.717355 3.688216 1.093534 0.000000 15 H 3.071404 2.463014 1.093534 1.777534 0.000000 16 N 2.134228 2.132584 1.526386 2.131853 2.131853 17 C 2.585006 3.283342 1.459897 2.106711 2.106711 18 N 3.005724 4.060111 2.619376 3.174004 3.174004 16 17 18 16 N 0.000000 17 C 2.471982 0.000000 18 N 3.476255 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021570 1.844701 0.000000 2 1 0 -0.658022 2.350494 0.894947 3 1 0 -0.658022 2.350494 -0.894947 4 1 0 -2.111125 1.826548 0.000000 5 6 0 -1.021570 -0.293839 -1.237446 6 6 0 -1.021570 -0.293839 1.237446 7 1 0 -0.648840 -1.317773 -1.233509 8 1 0 -2.111084 -0.289074 -1.216167 9 1 0 -0.661687 0.236071 -2.119932 10 1 0 -2.111084 -0.289074 1.216167 11 1 0 -0.648840 -1.317773 1.233509 12 1 0 -0.661687 0.236071 2.119932 13 6 0 1.006758 0.457607 0.000000 14 1 0 1.326781 1.008511 -0.888767 15 1 0 1.326781 1.008511 0.888767 16 7 0 -0.519141 0.419052 0.000000 17 6 0 1.581185 -0.884530 0.000000 18 7 0 2.015917 -1.959567 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766035 1.7564194 1.7396973 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 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 315.9057946264 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393762167 A.U. after 15 cycles NFock= 15 Conv=0.51D-09 -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 symmetry-blocked form, NReq=124629429. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.21D-15 2.56D-09 XBig12= 4.87D+01 3.11D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.21D-15 2.56D-09 XBig12= 8.75D+00 6.81D-01. 39 vectors produced by pass 2 Test12= 9.21D-15 2.56D-09 XBig12= 1.11D-01 5.78D-02. 39 vectors produced by pass 3 Test12= 9.21D-15 2.56D-09 XBig12= 6.98D-04 7.18D-03. 39 vectors produced by pass 4 Test12= 9.21D-15 2.56D-09 XBig12= 1.38D-06 2.04D-04. 30 vectors produced by pass 5 Test12= 9.21D-15 2.56D-09 XBig12= 1.19D-09 6.66D-06. 3 vectors produced by pass 6 Test12= 9.21D-15 2.56D-09 XBig12= 8.04D-13 1.49D-07. 2 vectors produced by pass 7 Test12= 9.21D-15 2.56D-09 XBig12= 6.28D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 230 with 39 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 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54754 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29063 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60005 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66702 1.68696 1.68960 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86803 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90877 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10271 2.11241 2.16831 2.20412 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47904 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67042 2.67452 2.71159 Alpha virt. eigenvalues -- 2.71235 2.73172 2.76834 2.80023 2.94404 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926290 0.389360 0.389360 0.391931 -0.043511 -0.043511 2 H 0.389360 0.495964 -0.023095 -0.022245 0.003738 -0.002932 3 H 0.389360 -0.023095 0.495964 -0.022245 -0.002932 0.003738 4 H 0.391931 -0.022245 -0.022245 0.488266 -0.003010 -0.003010 5 C -0.043511 0.003738 -0.002932 -0.003010 4.953245 -0.044240 6 C -0.043511 -0.002932 0.003738 -0.003010 -0.044240 4.953245 7 H 0.003515 -0.000174 0.000025 -0.000007 0.387880 -0.002683 8 H -0.002941 0.000032 -0.000404 0.002966 0.389953 -0.003285 9 H -0.002728 0.000011 0.003107 -0.000379 0.388589 0.003663 10 H -0.002941 -0.000404 0.000032 0.002966 -0.003285 0.389953 11 H 0.003515 0.000025 -0.000174 -0.000007 -0.002683 0.387880 12 H -0.002728 0.003107 0.000011 -0.000379 0.003663 0.388589 13 C -0.045879 -0.003098 -0.003098 0.003615 -0.042356 -0.042356 14 H -0.002246 -0.000470 0.003454 -0.000018 -0.002918 0.003578 15 H -0.002246 0.003454 -0.000470 -0.000018 0.003578 -0.002918 16 N 0.234961 -0.028731 -0.028731 -0.028043 0.229814 0.229814 17 C 0.004181 0.000126 0.000126 -0.000216 -0.005727 -0.005727 18 N -0.000043 0.000001 0.000001 0.000000 -0.001584 -0.001584 7 8 9 10 11 12 1 C 0.003515 -0.002941 -0.002728 -0.002941 0.003515 -0.002728 2 H -0.000174 0.000032 0.000011 -0.000404 0.000025 0.003107 3 H 0.000025 -0.000404 0.003107 0.000032 -0.000174 0.000011 4 H -0.000007 0.002966 -0.000379 0.002966 -0.000007 -0.000379 5 C 0.387880 0.389953 0.388589 -0.003285 -0.002683 0.003663 6 C -0.002683 -0.003285 0.003663 0.389953 0.387880 0.388589 7 H 0.469174 -0.020524 -0.021643 -0.000363 0.002660 0.000029 8 H -0.020524 0.490770 -0.022774 0.003274 -0.000363 0.000030 9 H -0.021643 -0.022774 0.497752 0.000030 0.000029 -0.000188 10 H -0.000363 0.003274 0.000030 0.490770 -0.020524 -0.022774 11 H 0.002660 -0.000363 0.000029 -0.020524 0.469174 -0.021643 12 H 0.000029 0.000030 -0.000188 -0.022774 -0.021643 0.497752 13 C -0.006127 0.003877 -0.001305 0.003877 -0.006127 -0.001305 14 H -0.000257 -0.000047 0.003119 -0.000144 0.000103 0.000016 15 H 0.000103 -0.000144 0.000016 -0.000047 -0.000257 0.003119 16 N -0.027986 -0.028144 -0.029743 -0.028144 -0.027986 -0.029743 17 C 0.009687 0.000176 -0.001203 0.000176 0.009687 -0.001203 18 N 0.002228 0.000025 -0.000019 0.000025 0.002228 -0.000019 13 14 15 16 17 18 1 C -0.045879 -0.002246 -0.002246 0.234961 0.004181 -0.000043 2 H -0.003098 -0.000470 0.003454 -0.028731 0.000126 0.000001 3 H -0.003098 0.003454 -0.000470 -0.028731 0.000126 0.000001 4 H 0.003615 -0.000018 -0.000018 -0.028043 -0.000216 0.000000 5 C -0.042356 -0.002918 0.003578 0.229814 -0.005727 -0.001584 6 C -0.042356 0.003578 -0.002918 0.229814 -0.005727 -0.001584 7 H -0.006127 -0.000257 0.000103 -0.027986 0.009687 0.002228 8 H 0.003877 -0.000047 -0.000144 -0.028144 0.000176 0.000025 9 H -0.001305 0.003119 0.000016 -0.029743 -0.001203 -0.000019 10 H 0.003877 -0.000144 -0.000047 -0.028144 0.000176 0.000025 11 H -0.006127 0.000103 -0.000257 -0.027986 0.009687 0.002228 12 H -0.001305 0.000016 0.003119 -0.029743 -0.001203 -0.000019 13 C 5.056414 0.386242 0.386242 0.221242 0.258837 -0.080163 14 H 0.386242 0.471656 -0.020932 -0.031020 -0.029257 -0.000374 15 H 0.386242 -0.020932 0.471656 -0.031020 -0.029257 -0.000374 16 N 0.221242 -0.031020 -0.031020 6.853268 -0.037540 -0.001096 17 C 0.258837 -0.029257 -0.029257 -0.037540 4.680692 0.792315 18 N -0.080163 -0.000374 -0.000374 -0.001096 0.792315 6.682910 Mulliken charges: 1 1 C -0.194339 2 H 0.185331 3 H 0.185331 4 H 0.189832 5 C -0.208214 6 C -0.208214 7 H 0.204461 8 H 0.187523 9 H 0.183665 10 H 0.187523 11 H 0.204461 12 H 0.183665 13 C -0.088532 14 H 0.219514 15 H 0.219514 16 N -0.411171 17 C 0.354126 18 N -0.394477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366154 5 C 0.367435 6 C 0.367435 13 C 0.350497 16 N -0.411171 17 C 0.354126 18 N -0.394477 APT charges: 1 1 C 0.196376 2 H 0.054106 3 H 0.054106 4 H 0.057171 5 C 0.163502 6 C 0.163502 7 H 0.072388 8 H 0.059288 9 H 0.053177 10 H 0.059288 11 H 0.072388 12 H 0.053177 13 C 0.364627 14 H 0.057256 15 H 0.057256 16 N -0.362171 17 C -0.058249 18 N -0.117186 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.361758 5 C 0.348355 6 C 0.348355 13 C 0.479138 16 N -0.362171 17 C -0.058249 18 N -0.117186 Electronic spatial extent (au): = 802.2020 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6588 Y= 4.4542 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0208 YY= -38.5523 ZZ= -34.6166 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3757 YY= -2.1557 ZZ= 1.7800 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8635 YYY= 24.6294 ZZZ= 0.0000 XYY= -15.9684 XXY= 14.3827 XXZ= 0.0000 XZZ= -5.0183 YZZ= 2.9729 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0231 YYYY= -380.1906 ZZZZ= -178.0711 XXXY= 120.5870 XXXZ= 0.0000 YYYX= 119.2831 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1864 XXZZ= -101.4406 YYZZ= -89.2340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9176 N-N= 3.159057946264D+02 E-N=-1.330070549462D+03 KE= 3.033943091633D+02 Symmetry A' KE= 2.542687137923D+02 Symmetry A" KE= 4.912559537104D+01 Exact polarizability: 59.610 -8.543 65.368 0.000 0.000 52.336 Approx polarizability: 80.509 -13.187 101.878 0.000 0.000 72.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5737 -0.0006 0.0004 0.0005 2.7971 3.9001 Low frequencies --- 91.8719 153.9649 212.1354 Diagonal vibrational polarizability: 11.6469196 2.1584733 21.2311747 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 -- 91.8718 153.9649 212.1353 Red. masses -- 3.0660 5.3781 1.0718 Frc consts -- 0.0152 0.0751 0.0284 IR Inten -- 6.1754 8.5415 0.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.13 0.07 0.00 0.00 0.00 0.03 2 1 -0.01 -0.11 0.19 0.20 0.01 0.00 0.30 0.09 -0.15 3 1 0.01 0.11 0.19 0.20 0.01 0.00 -0.30 -0.09 -0.15 4 1 0.00 0.00 0.11 0.12 0.24 0.00 0.00 0.00 0.40 5 6 -0.11 0.11 -0.07 -0.19 0.06 0.01 -0.01 0.02 -0.01 6 6 0.11 -0.11 -0.07 -0.19 0.06 -0.01 0.01 -0.02 -0.01 7 1 -0.01 0.14 -0.24 -0.34 0.01 0.01 -0.27 -0.07 0.12 8 1 -0.10 0.00 0.08 -0.19 0.22 0.01 -0.01 0.31 -0.17 9 1 -0.28 0.25 -0.05 -0.12 0.01 0.00 0.25 -0.14 -0.01 10 1 0.10 0.00 0.08 -0.19 0.22 -0.01 0.01 -0.31 -0.17 11 1 0.01 -0.14 -0.24 -0.34 0.01 -0.01 0.27 0.07 0.12 12 1 0.28 -0.25 -0.05 -0.12 0.01 0.00 -0.25 0.14 -0.01 13 6 0.00 0.00 -0.19 -0.08 -0.16 0.00 0.00 0.00 -0.02 14 1 -0.07 -0.15 -0.31 -0.06 -0.17 0.00 0.00 0.02 0.00 15 1 0.07 0.15 -0.31 -0.06 -0.17 0.00 0.00 -0.02 0.00 16 7 0.00 0.00 -0.05 -0.08 -0.01 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.02 -0.01 -0.13 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 0.26 0.45 0.06 0.00 0.00 0.00 0.04 4 5 6 A" A' A' Frequencies -- 284.5068 285.9161 327.9999 Red. masses -- 1.0425 1.0478 2.9702 Frc consts -- 0.0497 0.0505 0.1883 IR Inten -- 0.0881 0.0612 0.7230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 0.00 0.23 0.02 0.00 2 1 0.36 0.14 -0.25 0.00 -0.01 0.00 0.35 -0.05 0.00 3 1 -0.36 -0.14 -0.25 0.00 -0.01 0.00 0.35 -0.05 0.00 4 1 0.00 0.00 0.43 0.00 -0.01 0.00 0.23 0.26 0.00 5 6 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.11 -0.12 0.08 6 6 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.11 -0.12 -0.08 7 1 0.21 0.08 -0.14 -0.31 -0.14 0.22 -0.06 -0.10 0.09 8 1 0.01 -0.22 0.11 0.00 0.33 -0.20 -0.10 -0.17 0.24 9 1 -0.19 0.15 0.00 0.34 -0.26 0.00 -0.26 -0.16 -0.01 10 1 -0.01 0.22 0.11 0.00 0.33 0.20 -0.10 -0.17 -0.24 11 1 -0.21 -0.08 -0.14 -0.31 -0.14 -0.22 -0.06 -0.10 -0.09 12 1 0.19 -0.15 0.00 0.34 -0.26 0.00 -0.26 -0.16 0.01 13 6 0.00 0.00 0.04 0.00 0.02 0.00 0.00 0.07 0.00 14 1 0.03 0.02 0.06 -0.01 0.03 0.00 -0.07 0.11 0.00 15 1 -0.03 -0.02 0.06 -0.01 0.03 0.00 -0.07 0.11 0.00 16 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 17 6 0.00 0.00 0.03 0.01 0.03 0.00 0.10 0.15 0.00 18 7 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.10 0.07 0.00 7 8 9 A" A" A' Frequencies -- 352.5156 378.1123 416.9742 Red. masses -- 2.8723 2.6643 3.5637 Frc consts -- 0.2103 0.2244 0.3651 IR Inten -- 0.0361 0.0474 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.12 0.12 0.00 2 1 0.08 -0.09 0.18 -0.08 0.05 -0.07 0.23 0.04 0.00 3 1 -0.08 0.09 0.18 0.08 -0.05 -0.07 0.23 0.04 0.00 4 1 0.00 0.00 0.26 0.00 0.00 -0.18 0.11 0.33 0.00 5 6 0.18 -0.09 0.02 -0.04 0.03 0.02 0.13 -0.09 -0.01 6 6 -0.18 0.09 0.02 0.04 -0.03 0.02 0.13 -0.09 0.01 7 1 0.34 -0.03 0.10 -0.03 0.04 -0.05 0.29 -0.04 0.13 8 1 0.17 -0.27 -0.10 -0.04 0.01 0.09 0.13 -0.26 -0.16 9 1 0.19 -0.08 0.03 -0.11 0.08 0.02 0.19 -0.12 0.00 10 1 -0.17 0.27 -0.10 0.04 -0.01 0.09 0.13 -0.26 0.16 11 1 -0.34 0.03 0.10 0.03 -0.04 -0.05 0.29 -0.04 -0.13 12 1 -0.19 0.08 0.03 0.11 -0.08 0.02 0.19 -0.12 0.00 13 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.16 -0.01 0.00 14 1 -0.15 0.01 -0.18 0.08 0.44 0.41 -0.09 -0.05 0.00 15 1 0.15 -0.01 -0.18 -0.08 -0.44 0.41 -0.09 -0.05 0.00 16 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 -0.31 -0.32 -0.05 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 -- 435.5050 443.2577 570.8370 Red. masses -- 2.6568 2.2932 4.0897 Frc consts -- 0.2969 0.2655 0.7852 IR Inten -- 0.9315 0.0331 1.7373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.13 0.00 0.00 0.00 0.14 0.07 -0.26 0.00 2 1 -0.19 0.17 0.01 0.06 -0.24 0.26 -0.03 -0.18 0.00 3 1 -0.19 0.17 -0.01 -0.06 0.24 0.26 -0.03 -0.18 0.00 4 1 -0.11 -0.05 0.00 0.00 0.00 0.24 0.07 -0.41 0.00 5 6 -0.01 -0.06 0.18 -0.08 -0.14 -0.09 -0.02 0.05 0.07 6 6 -0.01 -0.06 -0.18 0.08 0.14 -0.09 -0.02 0.05 -0.07 7 1 0.01 -0.05 0.38 -0.06 -0.13 0.04 -0.19 -0.01 -0.09 8 1 -0.01 -0.10 0.30 -0.08 -0.14 0.01 -0.01 0.22 0.31 9 1 -0.13 -0.27 0.01 -0.14 -0.24 -0.18 -0.16 0.07 0.02 10 1 -0.01 -0.10 -0.30 0.08 0.14 0.01 -0.01 0.22 -0.31 11 1 0.01 -0.05 -0.38 0.06 0.13 0.04 -0.19 -0.01 0.09 12 1 -0.13 -0.27 -0.01 0.14 0.24 -0.18 -0.16 0.07 -0.02 13 6 0.09 0.01 0.00 0.00 0.00 0.08 0.08 0.07 0.00 14 1 0.15 -0.03 -0.01 0.20 0.16 0.25 0.15 0.01 -0.02 15 1 0.15 -0.03 0.01 -0.20 -0.16 0.25 0.15 0.01 0.02 16 7 0.06 0.15 0.00 0.00 0.00 -0.15 0.20 -0.05 0.00 17 6 -0.04 -0.08 0.00 0.00 0.00 0.03 -0.32 -0.01 0.00 18 7 0.05 -0.05 0.00 0.00 0.00 0.00 0.01 0.15 0.00 13 14 15 A' A' A" Frequencies -- 745.7540 895.1737 911.7273 Red. masses -- 4.2056 3.2351 2.6642 Frc consts -- 1.3781 1.5274 1.3048 IR Inten -- 0.2518 28.0975 19.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.15 0.00 0.02 -0.19 0.00 0.00 0.00 0.05 2 1 0.04 -0.15 0.00 0.20 -0.26 -0.03 -0.08 0.27 -0.07 3 1 0.04 -0.15 0.00 0.20 -0.26 0.03 0.08 -0.27 -0.07 4 1 0.04 -0.14 0.00 0.01 0.27 0.00 0.00 0.00 -0.08 5 6 0.09 0.13 0.23 -0.03 0.04 0.05 -0.07 -0.11 -0.14 6 6 0.09 0.13 -0.23 -0.03 0.04 -0.05 0.07 0.11 -0.14 7 1 0.13 0.15 0.23 0.17 0.12 0.21 -0.05 -0.10 -0.21 8 1 0.09 0.06 0.12 -0.04 -0.18 -0.27 -0.07 -0.03 -0.16 9 1 0.13 0.12 0.25 0.13 0.02 0.10 0.03 0.07 0.01 10 1 0.09 0.06 -0.12 -0.04 -0.18 0.27 0.07 0.03 -0.16 11 1 0.13 0.15 -0.23 0.17 0.12 -0.21 0.05 0.10 -0.21 12 1 0.13 0.12 -0.25 0.13 0.02 -0.10 -0.03 -0.07 0.01 13 6 -0.28 -0.11 0.00 0.21 0.16 0.00 0.00 0.00 0.14 14 1 -0.33 -0.05 0.03 0.13 0.14 -0.04 -0.37 -0.29 -0.17 15 1 -0.33 -0.05 -0.03 0.13 0.14 0.04 0.37 0.29 -0.17 16 7 -0.05 -0.02 0.00 -0.25 0.07 0.00 0.00 0.00 0.21 17 6 0.12 0.04 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.07 18 7 -0.02 -0.02 0.00 0.04 -0.06 0.00 0.00 0.00 0.01 16 17 18 A' A' A" Frequencies -- 963.2560 990.3341 1008.2881 Red. masses -- 2.9028 2.9486 1.5841 Frc consts -- 1.5869 1.7038 0.9489 IR Inten -- 14.4206 20.3322 2.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.15 0.00 -0.03 0.06 0.00 0.00 0.00 -0.04 2 1 0.12 -0.02 0.00 0.10 -0.02 -0.01 0.06 -0.23 0.06 3 1 0.12 -0.02 0.00 0.10 -0.02 0.01 -0.06 0.23 0.06 4 1 -0.12 0.44 0.00 -0.03 0.23 0.00 0.00 0.00 0.11 5 6 0.03 0.00 0.12 0.03 -0.02 0.02 0.05 0.03 0.02 6 6 0.03 0.00 -0.12 0.03 -0.02 -0.02 -0.05 -0.03 0.02 7 1 -0.09 -0.05 -0.28 -0.14 -0.09 -0.21 -0.10 -0.02 0.05 8 1 0.03 0.13 -0.02 0.04 0.18 0.16 0.06 0.11 0.28 9 1 0.10 0.26 0.30 -0.05 0.10 0.06 -0.16 -0.10 -0.15 10 1 0.03 0.13 0.02 0.04 0.18 -0.16 -0.06 -0.11 0.28 11 1 -0.09 -0.05 0.28 -0.14 -0.09 0.21 0.10 0.02 0.05 12 1 0.10 0.26 -0.30 -0.05 0.10 -0.06 0.16 0.10 -0.15 13 6 0.16 -0.08 0.00 -0.11 0.30 0.00 0.00 0.00 0.16 14 1 0.12 -0.11 -0.03 -0.27 0.39 0.00 -0.20 -0.42 -0.17 15 1 0.12 -0.11 0.03 -0.27 0.39 0.00 0.20 0.42 -0.17 16 7 -0.07 -0.23 0.00 0.05 -0.09 0.00 0.00 0.00 -0.09 17 6 -0.04 0.04 0.00 -0.01 -0.12 0.00 0.00 0.00 -0.08 18 7 -0.03 0.08 0.00 0.07 -0.16 0.00 0.00 0.00 0.01 19 20 21 A" A" A' Frequencies -- 1078.0921 1139.5363 1140.1099 Red. masses -- 1.1927 1.3165 1.3264 Frc consts -- 0.8168 1.0072 1.0158 IR Inten -- 0.0080 0.1486 1.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.02 -0.10 -0.06 0.00 2 1 -0.08 0.37 -0.10 0.02 -0.09 0.02 0.29 -0.21 -0.08 3 1 0.08 -0.37 -0.10 -0.02 0.09 0.02 0.29 -0.21 0.08 4 1 0.00 0.00 -0.18 0.00 0.00 0.04 -0.12 0.56 0.00 5 6 0.00 0.06 -0.04 -0.08 0.03 0.03 0.05 0.01 -0.04 6 6 0.00 -0.06 -0.04 0.08 -0.03 0.03 0.05 0.01 0.04 7 1 0.08 0.09 0.36 0.23 0.15 0.16 -0.11 -0.05 0.04 8 1 0.00 -0.15 0.09 -0.09 -0.24 -0.39 0.06 0.11 0.27 9 1 -0.08 -0.27 -0.27 0.21 0.00 0.13 -0.16 -0.09 -0.19 10 1 0.00 0.15 0.09 0.09 0.24 -0.39 0.06 0.11 -0.27 11 1 -0.08 -0.09 0.36 -0.23 -0.15 0.16 -0.11 -0.05 -0.04 12 1 0.08 0.27 -0.27 -0.21 0.00 0.13 -0.16 -0.09 0.19 13 6 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 -0.04 0.00 14 1 -0.01 0.00 0.00 0.14 -0.27 -0.05 0.09 -0.09 0.01 15 1 0.01 0.00 0.00 -0.14 0.27 -0.05 0.09 -0.09 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 22 23 24 A" A' A' Frequencies -- 1221.9770 1259.2589 1295.5775 Red. masses -- 1.2964 1.8139 1.9411 Frc consts -- 1.1405 1.6947 1.9196 IR Inten -- 0.0174 1.1280 0.3120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 -0.01 0.05 0.00 -0.10 -0.01 0.00 2 1 -0.06 0.36 -0.08 -0.03 0.00 0.03 0.25 -0.11 -0.09 3 1 0.06 -0.36 -0.08 -0.03 0.00 -0.03 0.25 -0.11 0.09 4 1 0.00 0.00 -0.19 -0.01 -0.04 0.00 -0.10 0.31 0.00 5 6 0.03 -0.04 0.04 0.02 0.11 -0.03 -0.10 0.02 0.01 6 6 -0.03 0.04 0.04 0.02 0.11 0.03 -0.10 0.02 -0.01 7 1 -0.08 -0.08 -0.20 0.01 0.11 0.35 0.26 0.15 0.08 8 1 0.03 0.13 0.02 0.02 -0.24 0.13 -0.11 -0.21 -0.29 9 1 -0.02 0.12 0.11 -0.05 -0.31 -0.32 0.27 -0.06 0.11 10 1 -0.03 -0.13 0.02 0.02 -0.24 -0.13 -0.11 -0.21 0.29 11 1 0.08 0.08 -0.20 0.01 0.11 -0.35 0.26 0.15 -0.08 12 1 0.02 -0.12 0.11 -0.05 -0.31 0.32 0.27 -0.06 -0.11 13 6 0.00 0.00 0.01 0.06 0.00 0.00 -0.05 0.01 0.00 14 1 0.40 -0.27 -0.02 -0.21 0.10 -0.02 0.05 0.01 0.04 15 1 -0.40 0.27 -0.02 -0.21 0.10 0.02 0.05 0.01 -0.04 16 7 0.00 0.00 -0.08 -0.01 -0.18 0.00 0.21 -0.02 0.00 17 6 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 1332.8083 1395.0167 1453.9222 Red. masses -- 1.4937 1.3777 1.1410 Frc consts -- 1.5633 1.5797 1.4211 IR Inten -- 3.3705 7.7926 8.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.01 0.04 0.00 0.00 0.00 0.01 2 1 -0.03 -0.19 0.06 -0.01 -0.10 0.08 0.01 0.02 -0.01 3 1 0.03 0.19 0.06 -0.01 -0.10 -0.08 -0.01 -0.02 -0.01 4 1 0.00 0.00 0.23 0.02 -0.20 0.00 0.00 0.00 -0.04 5 6 0.01 0.01 -0.06 0.00 0.02 -0.01 -0.03 -0.04 -0.05 6 6 -0.01 -0.01 -0.06 0.00 0.02 0.01 0.03 0.04 -0.05 7 1 -0.06 -0.02 0.14 0.00 0.02 0.08 0.23 0.07 0.33 8 1 0.02 -0.03 0.16 0.00 -0.05 0.07 -0.01 0.23 0.33 9 1 -0.03 -0.02 -0.09 0.04 -0.02 -0.01 0.20 0.26 0.23 10 1 -0.02 0.03 0.16 0.00 -0.05 -0.07 0.01 -0.23 0.33 11 1 0.06 0.02 0.14 0.00 0.02 -0.08 -0.23 -0.07 0.33 12 1 0.03 0.02 -0.09 0.04 -0.02 0.01 -0.20 -0.26 0.23 13 6 0.00 0.00 -0.04 -0.11 0.11 0.00 0.00 0.00 0.00 14 1 0.56 -0.21 0.02 0.60 -0.28 0.01 -0.04 0.01 0.00 15 1 -0.56 0.21 0.02 0.60 -0.28 -0.01 0.04 -0.01 0.00 16 7 0.00 0.00 0.16 -0.03 -0.07 0.00 0.00 0.00 -0.04 17 6 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1455.0188 1475.3862 1484.7966 Red. masses -- 1.1435 1.0918 1.0426 Frc consts -- 1.4264 1.4002 1.3543 IR Inten -- 8.4762 2.7328 0.1911 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 2 1 -0.24 0.36 -0.12 -0.08 -0.20 0.16 -0.24 0.08 0.03 3 1 -0.24 0.36 0.12 -0.08 -0.20 -0.16 0.24 -0.08 0.03 4 1 0.01 0.45 0.00 0.01 0.01 0.00 0.00 0.00 0.37 5 6 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 0.01 -0.03 0.02 6 6 -0.02 -0.01 0.04 -0.01 0.00 0.01 -0.01 0.03 0.02 7 1 0.12 0.04 0.23 0.01 0.00 -0.03 0.21 0.06 0.13 8 1 -0.01 0.09 0.23 0.00 -0.03 0.15 0.00 0.33 -0.26 9 1 0.14 0.14 0.13 0.14 -0.01 0.05 -0.33 0.05 -0.09 10 1 -0.01 0.09 -0.23 0.00 -0.03 -0.15 0.00 -0.33 -0.26 11 1 0.12 0.04 -0.23 0.01 0.00 0.03 -0.21 -0.06 0.13 12 1 0.14 0.14 -0.13 0.14 -0.01 -0.05 0.33 -0.05 -0.09 13 6 -0.01 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 14 1 0.07 0.00 0.03 0.19 0.44 0.38 -0.01 0.00 0.00 15 1 0.07 0.00 -0.03 0.19 0.44 -0.38 0.01 0.00 0.00 16 7 0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 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 31 32 33 A' A" A' Frequencies -- 1495.3123 1496.0252 1502.5118 Red. masses -- 1.0595 1.0397 1.1353 Frc consts -- 1.3958 1.3711 1.5100 IR Inten -- 3.3184 0.3393 2.5540 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.06 0.00 2 1 -0.36 -0.16 0.24 0.13 -0.05 -0.02 0.05 -0.30 0.17 3 1 -0.36 -0.16 -0.24 -0.13 0.05 -0.02 0.05 -0.30 -0.17 4 1 0.02 0.42 0.00 0.00 0.00 -0.19 -0.01 -0.19 0.00 5 6 -0.01 0.01 0.03 0.03 0.00 -0.01 -0.02 -0.04 -0.04 6 6 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.02 -0.04 0.04 7 1 0.13 0.06 -0.26 -0.29 -0.11 0.34 0.29 0.09 0.22 8 1 -0.01 0.06 -0.03 0.02 -0.15 -0.21 -0.01 0.30 0.19 9 1 0.04 -0.25 -0.12 -0.25 0.34 0.09 0.07 0.12 0.09 10 1 -0.01 0.06 0.03 -0.02 0.15 -0.21 -0.01 0.30 -0.19 11 1 0.13 0.06 0.26 0.29 0.11 0.34 0.29 0.09 -0.22 12 1 0.04 -0.25 0.12 0.25 -0.34 0.09 0.07 0.12 -0.09 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.00 14 1 -0.04 -0.12 -0.09 -0.02 0.01 0.00 -0.16 -0.10 -0.13 15 1 -0.04 -0.12 0.09 0.02 -0.01 0.00 -0.16 -0.10 0.13 16 7 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 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 34 35 36 A" A' A' Frequencies -- 1519.2164 1520.5276 1532.4507 Red. masses -- 1.0526 1.0569 1.0567 Frc consts -- 1.4314 1.4397 1.4621 IR Inten -- 34.4909 46.6718 60.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 0.01 0.00 2 1 -0.38 0.17 0.04 0.03 -0.05 0.02 -0.20 -0.20 0.20 3 1 0.38 -0.17 0.04 0.03 -0.05 -0.02 -0.20 -0.20 -0.20 4 1 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 0.24 0.00 5 6 0.01 0.01 -0.01 -0.01 0.02 -0.02 0.02 0.00 -0.02 6 6 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.02 7 1 -0.22 -0.07 0.02 -0.20 -0.06 -0.15 -0.27 -0.10 0.27 8 1 0.01 -0.25 0.10 0.00 -0.31 0.33 0.00 -0.20 -0.16 9 1 0.14 0.10 0.11 0.39 -0.02 0.13 -0.14 0.29 0.11 10 1 -0.01 0.25 0.10 0.00 -0.31 -0.33 0.00 -0.20 0.16 11 1 0.22 0.07 0.02 -0.20 -0.06 0.15 -0.27 -0.10 -0.27 12 1 -0.14 -0.10 0.11 0.39 -0.02 -0.13 -0.14 0.29 -0.11 13 6 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.01 0.00 14 1 -0.06 0.02 0.00 -0.12 -0.13 -0.13 -0.04 -0.04 -0.04 15 1 0.06 -0.02 0.00 -0.12 -0.13 0.13 -0.04 -0.04 0.04 16 7 0.00 0.00 -0.04 -0.01 0.04 0.00 0.05 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 37 38 39 A' A' A' Frequencies -- 2384.6162 3086.9643 3089.1761 Red. masses -- 12.6092 1.0428 1.0422 Frc consts -- 42.2450 5.8546 5.8600 IR Inten -- 7.6508 0.7263 0.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 2 1 0.00 0.00 0.00 0.15 0.20 0.37 -0.10 -0.13 -0.24 3 1 0.00 0.00 0.00 0.15 0.20 -0.37 -0.10 -0.13 0.24 4 1 0.00 0.00 0.00 -0.40 -0.01 0.00 0.27 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 7 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.08 -0.21 0.00 8 1 0.00 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 0.01 9 1 0.00 0.00 0.00 -0.02 -0.03 0.04 0.09 0.13 -0.21 10 1 0.00 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 -0.01 11 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.08 -0.21 0.00 12 1 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.09 0.13 0.21 13 6 -0.04 0.09 0.00 0.02 0.04 0.00 0.02 0.04 0.00 14 1 -0.01 0.06 0.01 -0.13 -0.23 0.38 -0.13 -0.23 0.38 15 1 -0.01 0.06 -0.01 -0.13 -0.23 -0.38 -0.13 -0.23 -0.38 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.30 -0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.22 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A" A' A" Frequencies -- 3089.7359 3096.2732 3144.2847 Red. masses -- 1.0302 1.0359 1.1090 Frc consts -- 5.7943 5.8510 6.4598 IR Inten -- 0.4449 0.3142 2.1380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.09 -0.12 -0.23 0.01 0.01 0.02 3 1 0.00 0.00 -0.01 -0.09 -0.12 0.23 -0.01 -0.01 0.02 4 1 0.00 0.00 0.00 0.25 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.14 0.37 -0.01 -0.11 0.30 0.00 0.00 -0.01 0.00 8 1 0.40 0.00 -0.01 0.32 0.00 -0.01 -0.02 0.00 0.00 9 1 -0.15 -0.21 0.34 -0.12 -0.17 0.28 0.00 -0.01 0.01 10 1 -0.40 0.00 -0.01 0.32 0.00 0.01 0.02 0.00 0.00 11 1 0.14 -0.37 -0.01 -0.11 0.30 0.00 0.00 0.01 0.00 12 1 0.15 0.21 0.34 -0.12 -0.17 -0.28 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.10 14 1 0.00 0.01 -0.01 -0.07 -0.13 0.21 0.20 0.36 -0.57 15 1 0.00 -0.01 -0.01 -0.07 -0.13 -0.21 -0.20 -0.36 -0.57 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3188.9422 3191.8724 3192.4166 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6467 6.6620 6.6603 IR Inten -- 0.0064 0.0776 0.1579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.06 -0.02 0.00 0.00 0.00 -0.05 2 1 0.21 0.27 0.49 0.08 0.11 0.21 0.13 0.17 0.31 3 1 -0.21 -0.27 0.49 0.08 0.11 -0.21 -0.13 -0.17 0.31 4 1 0.00 0.00 -0.01 0.56 0.02 0.00 0.00 0.00 -0.01 5 6 -0.02 -0.02 0.02 0.03 0.03 -0.03 0.04 0.03 -0.03 6 6 0.02 0.02 0.02 0.03 0.03 0.03 -0.04 -0.03 -0.03 7 1 -0.04 0.11 0.00 0.05 -0.10 0.00 0.05 -0.11 0.00 8 1 0.21 -0.01 0.00 -0.33 0.01 0.01 -0.36 0.01 0.01 9 1 0.10 0.14 -0.23 -0.13 -0.20 0.32 -0.15 -0.23 0.37 10 1 -0.21 0.01 0.00 -0.33 0.01 -0.01 0.36 -0.01 0.01 11 1 0.04 -0.11 0.00 0.05 -0.10 0.00 -0.05 0.11 0.00 12 1 -0.10 -0.14 -0.23 -0.13 -0.20 -0.32 0.15 0.23 0.37 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.03 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 46 47 48 A' A" A' Frequencies -- 3196.0974 3197.3369 3201.3073 Red. masses -- 1.1088 1.1099 1.1092 Frc consts -- 6.6732 6.6850 6.6978 IR Inten -- 0.0377 0.0016 0.3443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 1 0.09 0.12 0.23 -0.01 -0.01 -0.02 -0.02 -0.03 -0.06 3 1 0.09 0.12 -0.23 0.01 0.01 -0.02 -0.02 -0.03 0.06 4 1 0.60 0.02 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 5 6 -0.02 -0.04 0.03 0.05 -0.05 0.01 0.05 -0.04 0.00 6 6 -0.02 -0.04 -0.03 -0.05 0.05 0.01 0.05 -0.04 0.00 7 1 -0.09 0.24 0.00 -0.19 0.53 -0.01 -0.18 0.49 -0.01 8 1 0.18 -0.01 0.00 -0.40 0.00 0.02 -0.45 0.00 0.02 9 1 0.13 0.19 -0.30 0.05 0.06 -0.11 0.03 0.02 -0.04 10 1 0.18 -0.01 0.00 0.40 0.00 0.02 -0.45 0.00 -0.02 11 1 -0.09 0.24 0.00 0.19 -0.53 -0.01 -0.18 0.49 0.01 12 1 0.13 0.19 0.30 -0.05 -0.06 -0.11 0.03 0.02 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 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 -- 403.149661027.511531037.38809 X 0.76244 0.64706 0.00000 Y -0.64706 0.76244 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08429 0.08349 Rotational constants (GHZ): 4.47660 1.75642 1.73970 Zero-point vibrational energy 426616.4 (Joules/Mol) 101.96377 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.18 221.52 305.21 409.34 411.37 (Kelvin) 471.92 507.19 544.02 599.93 626.59 637.75 821.31 1072.97 1287.95 1311.77 1385.91 1424.87 1450.70 1551.13 1639.54 1640.36 1758.15 1811.79 1864.04 1917.61 2007.12 2091.87 2093.44 2122.75 2136.29 2151.42 2152.44 2161.78 2185.81 2187.70 2204.85 3430.93 4441.45 4444.63 4445.44 4454.84 4523.92 4588.17 4592.39 4593.17 4598.47 4600.25 4605.96 Zero-point correction= 0.162490 (Hartree/Particle) Thermal correction to Energy= 0.170717 Thermal correction to Enthalpy= 0.171662 Thermal correction to Gibbs Free Energy= 0.130650 Sum of electronic and zero-point Energies= -306.231273 Sum of electronic and thermal Energies= -306.223045 Sum of electronic and thermal Enthalpies= -306.222101 Sum of electronic and thermal Free Energies= -306.263112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.127 30.271 86.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.349 24.309 19.070 Vibration 1 0.602 1.955 3.620 Vibration 2 0.619 1.898 2.623 Vibration 3 0.643 1.822 2.025 Vibration 4 0.683 1.702 1.506 Vibration 5 0.684 1.700 1.498 Vibration 6 0.711 1.620 1.270 Vibration 7 0.729 1.570 1.155 Vibration 8 0.748 1.517 1.047 Vibration 9 0.780 1.433 0.902 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.803761D-60 -60.094873 -138.373559 Total V=0 0.441573D+15 14.645003 33.721365 Vib (Bot) 0.883423D-73 -73.053831 -168.212663 Vib (Bot) 1 0.223722D+01 0.349709 0.805234 Vib (Bot) 2 0.131546D+01 0.119076 0.274183 Vib (Bot) 3 0.935467D+00 -0.028971 -0.066709 Vib (Bot) 4 0.674156D+00 -0.171240 -0.394294 Vib (Bot) 5 0.670325D+00 -0.173714 -0.399992 Vib (Bot) 6 0.570353D+00 -0.243857 -0.561501 Vib (Bot) 7 0.522523D+00 -0.281894 -0.649086 Vib (Bot) 8 0.478810D+00 -0.319837 -0.736452 Vib (Bot) 9 0.422076D+00 -0.374610 -0.862571 Vib (Bot) 10 0.398360D+00 -0.399724 -0.920398 Vib (Bot) 11 0.388988D+00 -0.410063 -0.944206 Vib (Bot) 12 0.269391D+00 -0.569617 -1.311593 Vib (V=0) 0.485338D+02 1.686044 3.882261 Vib (V=0) 1 0.279241D+01 0.445979 1.026905 Vib (V=0) 2 0.190728D+01 0.280413 0.645676 Vib (V=0) 3 0.156071D+01 0.193321 0.445139 Vib (V=0) 4 0.133934D+01 0.126890 0.292174 Vib (V=0) 5 0.133626D+01 0.125892 0.289877 Vib (V=0) 6 0.125849D+01 0.099849 0.229910 Vib (V=0) 7 0.122321D+01 0.087501 0.201477 Vib (V=0) 8 0.119229D+01 0.076380 0.175872 Vib (V=0) 9 0.115433D+01 0.062330 0.143520 Vib (V=0) 10 0.113929D+01 0.056634 0.130405 Vib (V=0) 11 0.113349D+01 0.054418 0.125303 Vib (V=0) 12 0.106795D+01 0.028552 0.065744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234662D+06 5.370444 12.365903 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000151 0.000004978 0.000000000 2 1 -0.000000573 -0.000000955 -0.000000474 3 1 -0.000000573 -0.000000955 0.000000474 4 1 -0.000000748 -0.000000542 0.000000000 5 6 0.000000466 0.000000763 0.000001875 6 6 0.000000466 0.000000763 -0.000001875 7 1 0.000000594 0.000000152 -0.000000412 8 1 0.000000249 -0.000000333 0.000000016 9 1 0.000000469 -0.000000653 -0.000000413 10 1 0.000000249 -0.000000333 -0.000000016 11 1 0.000000594 0.000000152 0.000000412 12 1 0.000000469 -0.000000653 0.000000413 13 6 -0.000003088 -0.000001437 0.000000000 14 1 -0.000000210 0.000000832 -0.000000295 15 1 -0.000000210 0.000000832 0.000000295 16 7 0.000002875 -0.000003863 0.000000000 17 6 -0.000001343 -0.000000086 0.000000000 18 7 0.000000162 0.000001337 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001220 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 --- 0.00104 0.00237 0.00323 0.00332 0.00613 Eigenvalues --- 0.01023 0.01212 0.01570 0.01717 0.02436 Eigenvalues --- 0.02928 0.05335 0.06357 0.06421 0.06555 Eigenvalues --- 0.06727 0.06894 0.07504 0.08052 0.08654 Eigenvalues --- 0.10273 0.10833 0.11018 0.11030 0.11910 Eigenvalues --- 0.12747 0.12769 0.15817 0.18586 0.19352 Eigenvalues --- 0.19885 0.22991 0.39720 0.42180 0.42481 Eigenvalues --- 0.55530 0.62362 0.65406 0.65707 0.76024 Eigenvalues --- 0.77868 0.83231 0.87269 0.90309 0.91529 Eigenvalues --- 0.93379 0.93990 2.74568 Angle between quadratic step and forces= 72.39 degrees. ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= -0.000005 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93049 0.00000 0.00000 -0.00001 -0.00001 -1.93049 Y1 3.48598 0.00000 0.00000 0.00001 0.00002 3.48600 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.24348 0.00000 0.00000 -0.00001 -0.00001 -1.24349 Y2 4.44179 0.00000 0.00000 0.00000 0.00001 4.44180 Z2 1.69120 0.00000 0.00000 0.00000 0.00000 1.69121 X3 -1.24348 0.00000 0.00000 -0.00001 -0.00001 -1.24349 Y3 4.44179 0.00000 0.00000 0.00000 0.00001 4.44180 Z3 -1.69120 0.00000 0.00000 0.00000 0.00000 -1.69121 X4 -3.98945 0.00000 0.00000 -0.00001 -0.00001 -3.98946 Y4 3.45168 0.00000 0.00000 -0.00001 0.00000 3.45168 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.93049 0.00000 0.00000 0.00002 0.00002 -1.93047 Y5 -0.55528 0.00000 0.00000 0.00000 0.00000 -0.55527 Z5 -2.33843 0.00000 0.00000 0.00000 0.00000 -2.33843 X6 -1.93049 0.00000 0.00000 0.00002 0.00002 -1.93047 Y6 -0.55528 0.00000 0.00000 0.00000 0.00000 -0.55527 Z6 2.33843 0.00000 0.00000 0.00000 0.00000 2.33843 X7 -1.22613 0.00000 0.00000 0.00004 0.00003 -1.22610 Y7 -2.49023 0.00000 0.00000 0.00000 0.00001 -2.49022 Z7 -2.33099 0.00000 0.00000 0.00000 0.00000 -2.33099 X8 -3.98937 0.00000 0.00000 0.00002 0.00002 -3.98935 Y8 -0.54627 0.00000 0.00000 -0.00002 -0.00001 -0.54628 Z8 -2.29822 0.00000 0.00000 -0.00001 -0.00001 -2.29823 X9 -1.25041 0.00000 0.00000 0.00003 0.00002 -1.25038 Y9 0.44611 0.00000 0.00000 -0.00001 -0.00001 0.44610 Z9 -4.00609 0.00000 0.00000 0.00000 0.00000 -4.00609 X10 -3.98937 0.00000 0.00000 0.00002 0.00002 -3.98935 Y10 -0.54627 0.00000 0.00000 -0.00002 -0.00001 -0.54628 Z10 2.29822 0.00000 0.00000 0.00001 0.00001 2.29823 X11 -1.22613 0.00000 0.00000 0.00004 0.00003 -1.22610 Y11 -2.49023 0.00000 0.00000 0.00000 0.00001 -2.49022 Z11 2.33099 0.00000 0.00000 0.00000 0.00000 2.33099 X12 -1.25041 0.00000 0.00000 0.00003 0.00002 -1.25038 Y12 0.44611 0.00000 0.00000 -0.00001 -0.00001 0.44610 Z12 4.00609 0.00000 0.00000 0.00000 0.00000 4.00609 X13 1.90250 0.00000 0.00000 -0.00001 -0.00002 1.90248 Y13 0.86475 0.00000 0.00000 0.00001 0.00000 0.86475 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 2.50725 0.00000 0.00000 -0.00001 -0.00001 2.50724 Y14 1.90581 0.00000 0.00000 0.00001 0.00000 1.90581 Z14 -1.67953 0.00000 0.00000 0.00000 0.00000 -1.67952 X15 2.50725 0.00000 0.00000 -0.00001 -0.00001 2.50724 Y15 1.90581 0.00000 0.00000 0.00001 0.00000 1.90581 Z15 1.67953 0.00000 0.00000 0.00000 0.00000 1.67952 X16 -0.98103 0.00000 0.00000 0.00001 0.00000 -0.98103 Y16 0.79189 0.00000 0.00000 0.00000 0.00000 0.79190 Z16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X17 2.98801 0.00000 0.00000 -0.00003 -0.00004 2.98797 Y17 -1.67152 0.00000 0.00000 0.00000 -0.00001 -1.67153 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X18 3.80953 0.00000 0.00000 -0.00005 -0.00006 3.80947 Y18 -3.70304 0.00000 0.00000 -0.00001 -0.00002 -3.70306 Z18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.175488D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|KK23 11|21-Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultraf ine scf=conver=9||KK_CN_freq||1,1|C,-1.02157,1.844701,0.|H,-0.658022,2 .350494,0.894947|H,-0.658022,2.350494,-0.894947|H,-2.111125,1.826548,0 .|C,-1.02157,-0.293839,-1.237446|C,-1.02157,-0.293839,1.237446|H,-0.64 884,-1.317773,-1.233509|H,-2.111084,-0.289074,-1.216167|H,-0.661687,0. 236071,-2.119932|H,-2.111084,-0.289074,1.216167|H,-0.64884,-1.317773,1 .233509|H,-0.661687,0.236071,2.119932|C,1.006758,0.457607,0.|H,1.32678 1,1.008511,-0.888767|H,1.326781,1.008511,0.888767|N,-0.519141,0.419052 ,0.|C,1.581185,-0.88453,0.|N,2.015917,-1.959567,0.||Version=EM64W-G09R evD.01|State=1-A'|HF=-306.3937622|RMSD=5.098e-010|RMSF=1.220e-006|Zero Point=0.1624896|Thermal=0.1707175|Dipole=-1.4394666,1.7524114,0.|Dipol eDeriv=0.0877509,-0.0887452,0.,-0.1406855,0.4267489,0.,0.,0.,0.0746268 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SUGAR PACKET Job cpu time: 0 days 0 hours 9 minutes 2.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 14:26:57 2013.