Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86670/Gau-14057.inp" -scrdir="/home/scan-user-1/run/86670/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14058. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367382.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- N(CH3)3(CH2CN) + freq --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.09186 1.51235 -0.01037 H -4.42242 2.55059 0.00666 H -4.45987 1.01416 -0.90689 H -4.44262 0.99273 0.88185 C -2.06897 0.05705 -0.02212 H -0.97622 0.08957 0.00359 H -2.42759 -0.42356 0.89233 C -2.05607 2.17579 1.22245 H -0.96591 2.16259 1.20513 H -2.41522 3.20459 1.23012 H -2.42735 1.64571 2.1 C -2.0711 2.22685 -1.24773 H -0.98073 2.21695 -1.23786 H -2.44534 1.72623 -2.14031 H -2.43665 3.25273 -1.20952 N -2.57807 1.49599 -0.02267 C -2.52781 -0.67897 -1.19644 N -2.90344 -1.24455 -2.13651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 estimate D2E/DX2 ! ! R2 R(1,3) 1.0897 estimate D2E/DX2 ! ! R3 R(1,4) 1.0905 estimate D2E/DX2 ! ! R4 R(1,16) 1.5139 estimate D2E/DX2 ! ! R5 R(5,6) 1.0935 estimate D2E/DX2 ! ! R6 R(5,7) 1.0935 estimate D2E/DX2 ! ! R7 R(5,16) 1.5263 estimate D2E/DX2 ! ! R8 R(5,17) 1.4599 estimate D2E/DX2 ! ! R9 R(8,9) 1.0904 estimate D2E/DX2 ! ! R10 R(8,10) 1.0897 estimate D2E/DX2 ! ! R11 R(8,11) 1.0904 estimate D2E/DX2 ! ! R12 R(8,16) 1.5116 estimate D2E/DX2 ! ! R13 R(12,13) 1.0905 estimate D2E/DX2 ! ! R14 R(12,14) 1.0897 estimate D2E/DX2 ! ! R15 R(12,15) 1.0897 estimate D2E/DX2 ! ! R16 R(12,16) 1.5139 estimate D2E/DX2 ! ! R17 R(17,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2429 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0989 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.2851 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2842 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.0303 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.8529 estimate D2E/DX2 ! ! A7 A(6,5,7) 108.7307 estimate D2E/DX2 ! ! A8 A(6,5,16) 107.7748 estimate D2E/DX2 ! ! A9 A(6,5,17) 110.3638 estimate D2E/DX2 ! ! A10 A(7,5,16) 107.7729 estimate D2E/DX2 ! ! A11 A(7,5,17) 110.3656 estimate D2E/DX2 ! ! A12 A(16,5,17) 111.7258 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.9417 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.3243 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.0705 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.9422 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.4558 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.0692 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.2832 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0992 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8532 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.2437 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.0282 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.2866 estimate D2E/DX2 ! ! A25 A(1,16,5) 110.1024 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4961 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.6458 estimate D2E/DX2 ! ! A28 A(5,16,8) 107.9685 estimate D2E/DX2 ! ! A29 A(5,16,12) 110.1032 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.4988 estimate D2E/DX2 ! ! A31 L(5,17,18,3,-1) 178.9962 estimate D2E/DX2 ! ! A32 L(5,17,18,3,-2) 179.4328 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.0185 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 60.4594 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -59.6971 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -61.0186 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -179.5777 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.2658 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.3316 estimate D2E/DX2 ! ! D8 D(4,1,16,8) -59.2275 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -179.384 estimate D2E/DX2 ! ! D10 D(6,5,16,1) -178.0883 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -58.5956 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 60.9008 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -60.9025 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 58.5902 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 178.0867 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 60.5051 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 179.9978 estimate D2E/DX2 ! ! D18 D(17,5,16,12) -60.5057 estimate D2E/DX2 ! ! D19 D(9,8,16,1) -179.8431 estimate D2E/DX2 ! ! D20 D(9,8,16,5) 60.2813 estimate D2E/DX2 ! ! D21 D(9,8,16,12) -59.5968 estimate D2E/DX2 ! ! D22 D(10,8,16,1) -60.1199 estimate D2E/DX2 ! ! D23 D(10,8,16,5) -179.9954 estimate D2E/DX2 ! ! D24 D(10,8,16,12) 60.1264 estimate D2E/DX2 ! ! D25 D(11,8,16,1) 59.6033 estimate D2E/DX2 ! ! D26 D(11,8,16,5) -60.2723 estimate D2E/DX2 ! ! D27 D(11,8,16,12) 179.8496 estimate D2E/DX2 ! ! D28 D(13,12,16,1) 179.3729 estimate D2E/DX2 ! ! D29 D(13,12,16,5) -59.3432 estimate D2E/DX2 ! ! D30 D(13,12,16,8) 59.218 estimate D2E/DX2 ! ! D31 D(14,12,16,1) -60.2791 estimate D2E/DX2 ! ! D32 D(14,12,16,5) 61.0048 estimate D2E/DX2 ! ! D33 D(14,12,16,8) 179.5661 estimate D2E/DX2 ! ! D34 D(15,12,16,1) 59.6845 estimate D2E/DX2 ! ! D35 D(15,12,16,5) -179.0316 estimate D2E/DX2 ! ! D36 D(15,12,16,8) -60.4704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091856 1.512351 -0.010366 2 1 0 -4.422423 2.550589 0.006662 3 1 0 -4.459868 1.014159 -0.906888 4 1 0 -4.442623 0.992726 0.881854 5 6 0 -2.068968 0.057047 -0.022123 6 1 0 -0.976218 0.089566 0.003588 7 1 0 -2.427588 -0.423556 0.892327 8 6 0 -2.056067 2.175795 1.222445 9 1 0 -0.965909 2.162590 1.205125 10 1 0 -2.415218 3.204589 1.230121 11 1 0 -2.427348 1.645714 2.099997 12 6 0 -2.071097 2.226847 -1.247726 13 1 0 -0.980732 2.216954 -1.237857 14 1 0 -2.445337 1.726226 -2.140306 15 1 0 -2.436651 3.252732 -1.209522 16 7 0 -2.578070 1.495988 -0.022672 17 6 0 -2.527813 -0.678969 -1.196443 18 7 0 -2.903435 -1.244549 -2.136508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089726 0.000000 3 H 1.089670 1.787902 0.000000 4 H 1.090461 1.786982 1.788954 0.000000 5 C 2.492012 3.428896 2.723100 2.706826 0.000000 6 H 3.425159 4.234734 3.717480 3.688226 1.093536 7 H 2.707837 3.689080 3.071540 2.462992 1.093529 8 C 2.470712 2.686678 3.414926 2.685387 2.457277 9 H 3.416398 3.678906 4.241137 3.682476 2.675105 10 H 2.685813 2.439967 3.680406 3.020596 3.405147 11 H 2.691097 3.030045 3.683932 2.443686 2.675013 12 C 2.474880 2.684592 2.700557 3.417938 2.492015 13 H 3.417937 3.674966 3.696031 4.239882 2.706929 14 H 2.700632 3.032806 2.467123 3.696028 2.722960 15 H 2.684512 2.432159 3.032524 3.674970 3.428923 16 N 1.513924 2.124778 2.134282 2.132604 1.526347 17 C 2.941920 3.932818 2.585220 3.283349 1.459892 18 N 3.678766 4.615580 3.006029 4.060173 2.619372 6 7 8 9 10 6 H 0.000000 7 H 1.777534 0.000000 8 C 2.646514 2.646437 0.000000 9 H 2.396086 2.987055 1.090376 0.000000 10 H 3.643964 3.643857 1.089709 1.785184 0.000000 11 H 2.987023 2.395902 1.090382 1.789905 1.785195 12 C 2.707862 3.425135 2.470744 2.691105 2.685912 13 H 2.463125 3.688275 2.685354 2.443632 3.020611 14 H 3.071359 3.717357 3.414929 3.683888 3.680522 15 H 3.689190 4.234731 2.686838 3.030183 2.440212 16 N 2.131817 2.131787 1.511602 2.133285 2.124930 17 C 2.106696 2.106713 3.771371 4.035038 4.580711 18 N 3.173963 3.174004 4.868198 5.150642 5.600658 11 12 13 14 15 11 H 0.000000 12 C 3.416413 0.000000 13 H 3.682429 1.090455 0.000000 14 H 4.241105 1.089668 1.788937 0.000000 15 H 3.679064 1.089738 1.786992 1.787919 0.000000 16 N 2.133274 1.513913 2.132594 2.134245 2.124797 17 C 4.034942 2.941936 3.283526 2.585081 3.932779 18 N 5.150559 3.678765 4.060340 3.005890 4.615488 16 17 18 16 N 0.000000 17 C 2.471983 0.000000 18 N 3.476307 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766492 1.7563628 1.7396435 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9045154931 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393759744 A.U. after 15 cycles NFock= 15 Conv=0.58D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83534 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44266 0.47139 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64207 0.66895 Alpha virt. eigenvalues -- 0.68196 0.68248 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77621 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09793 Alpha virt. eigenvalues -- 1.24654 1.25282 1.26098 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30692 1.34490 1.37103 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61378 1.63368 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86019 1.86806 1.89076 1.89090 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92029 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10268 2.11241 2.16831 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47905 2.49434 2.53355 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71156 Alpha virt. eigenvalues -- 2.71234 2.73174 2.76835 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97322 4.09732 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953252 0.389954 0.387881 0.388589 -0.042353 0.003579 2 H 0.389954 0.490776 -0.020525 -0.022773 0.003877 -0.000144 3 H 0.387881 -0.020525 0.469169 -0.021642 -0.006124 0.000103 4 H 0.388589 -0.022773 -0.021642 0.497747 -0.001304 0.000016 5 C -0.042353 0.003877 -0.006124 -0.001304 5.056394 0.386247 6 H 0.003579 -0.000144 0.000103 0.000016 0.386247 0.471662 7 H -0.002919 -0.000047 -0.000257 0.003120 0.386245 -0.020932 8 C -0.043516 -0.002943 0.003515 -0.002728 -0.045876 -0.002246 9 H 0.003738 0.000032 -0.000174 0.000011 -0.003097 0.003453 10 H -0.003012 0.002967 -0.000007 -0.000379 0.003615 -0.000018 11 H -0.002932 -0.000404 0.000025 0.003107 -0.003098 -0.000470 12 C -0.044242 -0.003287 -0.002681 0.003663 -0.042355 -0.002918 13 H 0.003663 0.000030 0.000029 -0.000188 -0.001305 0.003119 14 H -0.002682 -0.000363 0.002660 0.000029 -0.006126 -0.000257 15 H -0.003286 0.003275 -0.000364 0.000030 0.003877 -0.000047 16 N 0.229818 -0.028145 -0.027982 -0.029743 0.221229 -0.031022 17 C -0.005724 0.000176 0.009683 -0.001203 0.258829 -0.029262 18 N -0.001582 0.000025 0.002226 -0.000019 -0.080164 -0.000375 7 8 9 10 11 12 1 C -0.002919 -0.043516 0.003738 -0.003012 -0.002932 -0.044242 2 H -0.000047 -0.002943 0.000032 0.002967 -0.000404 -0.003287 3 H -0.000257 0.003515 -0.000174 -0.000007 0.000025 -0.002681 4 H 0.003120 -0.002728 0.000011 -0.000379 0.003107 0.003663 5 C 0.386245 -0.045876 -0.003097 0.003615 -0.003098 -0.042355 6 H -0.020932 -0.002246 0.003453 -0.000018 -0.000470 -0.002918 7 H 0.471666 -0.002246 -0.000470 -0.000018 0.003455 0.003579 8 C -0.002246 4.926314 0.389359 0.391930 0.389359 -0.043511 9 H -0.000470 0.389359 0.495949 -0.022246 -0.023093 -0.002932 10 H -0.000018 0.391930 -0.022246 0.488277 -0.022246 -0.003011 11 H 0.003455 0.389359 -0.023093 -0.022246 0.495954 0.003738 12 C 0.003579 -0.043511 -0.002932 -0.003011 0.003738 4.953246 13 H 0.000015 -0.002728 0.003107 -0.000379 0.000011 0.388589 14 H 0.000103 0.003515 0.000025 -0.000007 -0.000174 0.387881 15 H -0.000144 -0.002942 -0.000404 0.002966 0.000032 0.389954 16 N -0.031023 0.234966 -0.028728 -0.028045 -0.028729 0.229817 17 C -0.029258 0.004181 0.000126 -0.000216 0.000126 -0.005724 18 N -0.000374 -0.000043 0.000001 0.000000 0.000001 -0.001583 13 14 15 16 17 18 1 C 0.003663 -0.002682 -0.003286 0.229818 -0.005724 -0.001582 2 H 0.000030 -0.000363 0.003275 -0.028145 0.000176 0.000025 3 H 0.000029 0.002660 -0.000364 -0.027982 0.009683 0.002226 4 H -0.000188 0.000029 0.000030 -0.029743 -0.001203 -0.000019 5 C -0.001305 -0.006126 0.003877 0.221229 0.258829 -0.080164 6 H 0.003119 -0.000257 -0.000047 -0.031022 -0.029262 -0.000375 7 H 0.000015 0.000103 -0.000144 -0.031023 -0.029258 -0.000374 8 C -0.002728 0.003515 -0.002942 0.234966 0.004181 -0.000043 9 H 0.003107 0.000025 -0.000404 -0.028728 0.000126 0.000001 10 H -0.000379 -0.000007 0.002966 -0.028045 -0.000216 0.000000 11 H 0.000011 -0.000174 0.000032 -0.028729 0.000126 0.000001 12 C 0.388589 0.387881 0.389954 0.229817 -0.005724 -0.001583 13 H 0.497748 -0.021643 -0.022773 -0.029742 -0.001203 -0.000019 14 H -0.021643 0.469172 -0.020524 -0.027985 0.009687 0.002227 15 H -0.022773 -0.020524 0.490774 -0.028145 0.000176 0.000025 16 N -0.029742 -0.027985 -0.028145 6.853258 -0.037540 -0.001096 17 C -0.001203 0.009687 0.000176 -0.037540 4.680689 0.792332 18 N -0.000019 0.002227 0.000025 -0.001096 0.792332 6.682893 Mulliken charges: 1 1 C -0.208226 2 H 0.187519 3 H 0.204466 4 H 0.183670 5 C -0.088509 6 H 0.219512 7 H 0.219505 8 C -0.194361 9 H 0.185341 10 H 0.189826 11 H 0.185338 12 C -0.208221 13 H 0.183668 14 H 0.204463 15 H 0.187521 16 N -0.411161 17 C 0.354123 18 N -0.394475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367429 5 C 0.350508 8 C 0.366145 12 C 0.367431 16 N -0.411161 17 C 0.354123 18 N -0.394475 Electronic spatial extent (au): = 2320.6266 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5873 Y= 8.6387 Z= 2.0299 Tot= 14.5950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7140 YY= -24.9691 ZZ= -40.0766 XY= -23.0769 XZ= -6.2716 YZ= -3.4029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2059 YY= -1.0492 ZZ= -16.1567 XY= -23.0769 XZ= -6.2716 YZ= -3.4029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 204.4659 YYY= -65.1417 ZZZ= 65.2128 XYY= 67.2393 XXY= 33.9541 XXZ= 36.4839 XZZ= 108.1818 YZZ= -19.1828 YYZ= 20.9853 XYZ= 10.4141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1435.9897 YYYY= -562.2950 ZZZZ= -400.5321 XXXY= 40.1008 XXXZ= -203.0372 YYYX= 157.9117 YYYZ= -59.2533 ZZZX= -185.4694 ZZZY= -72.7606 XXYY= -311.7055 XXZZ= -387.4401 YYZZ= -165.1738 XXYZ= -49.5187 YYXZ= -60.0554 ZZXY= 49.1147 N-N= 3.159045154931D+02 E-N=-1.330068019472D+03 KE= 3.033943331625D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000098 -0.000000842 -0.000000417 2 1 0.000000253 0.000000519 0.000000600 3 1 -0.000000183 0.000000584 0.000000501 4 1 0.000000141 0.000000254 0.000000214 5 6 0.000000088 0.000000049 -0.000000287 6 1 0.000000094 -0.000000078 -0.000000332 7 1 -0.000000261 -0.000000295 0.000000163 8 6 0.000000935 0.000000267 0.000001300 9 1 0.000000066 -0.000000381 -0.000000128 10 1 0.000000583 -0.000000306 0.000000184 11 1 0.000000620 -0.000000094 -0.000000228 12 6 -0.000000690 -0.000000484 0.000000202 13 1 0.000000359 -0.000000148 -0.000000201 14 1 -0.000000376 0.000000156 -0.000000325 15 1 0.000000169 0.000000019 0.000000355 16 7 -0.000000152 0.000000121 -0.000000887 17 6 -0.000001848 -0.000000259 -0.000001944 18 7 0.000000102 0.000000915 0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001766 RMS 0.000000311 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04745 0.04872 0.04872 0.04903 0.05520 Eigenvalues --- 0.05784 0.05813 0.05814 0.05870 0.05894 Eigenvalues --- 0.05894 0.06261 0.14256 0.14509 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22525 0.29763 0.30959 0.30960 0.31190 Eigenvalues --- 0.34407 0.34408 0.34759 0.34760 0.34769 Eigenvalues --- 0.34769 0.34843 0.34844 0.34846 0.34851 Eigenvalues --- 0.34851 0.36978 1.28049 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R4 2.86090 0.00000 0.00000 0.00000 0.00000 2.86090 R5 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R6 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R7 2.88438 0.00000 0.00000 0.00000 0.00000 2.88438 R8 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85651 0.00000 0.00000 0.00000 0.00000 2.85652 R13 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R16 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A2 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A3 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A4 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A5 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A6 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A7 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A8 1.88103 0.00000 0.00000 0.00000 0.00000 1.88102 A9 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A10 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A11 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A12 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A13 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A14 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A15 1.90364 0.00000 0.00000 0.00000 0.00000 1.90364 A16 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A17 1.89291 0.00000 0.00000 0.00000 0.00000 1.89291 A18 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A19 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A20 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A21 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A22 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A23 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A24 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A25 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A26 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A27 1.91368 0.00000 0.00000 0.00000 0.00000 1.91368 A28 1.88441 0.00000 0.00000 0.00000 0.00000 1.88441 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A31 3.12407 0.00000 0.00000 0.00001 0.00001 3.12409 A32 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D1 3.12446 0.00000 0.00000 -0.00002 -0.00002 3.12444 D2 1.05522 0.00000 0.00000 -0.00002 -0.00002 1.05520 D3 -1.04191 0.00000 0.00000 -0.00002 -0.00002 -1.04193 D4 -1.06498 0.00000 0.00000 -0.00002 -0.00002 -1.06499 D5 -3.13422 0.00000 0.00000 -0.00002 -0.00002 -3.13424 D6 1.05184 0.00000 0.00000 -0.00002 -0.00002 1.05181 D7 1.03553 0.00000 0.00000 -0.00002 -0.00002 1.03552 D8 -1.03371 0.00000 0.00000 -0.00002 -0.00002 -1.03373 D9 -3.13084 0.00000 0.00000 -0.00002 -0.00002 -3.13086 D10 -3.10823 0.00000 0.00000 -0.00001 -0.00001 -3.10823 D11 -1.02269 0.00000 0.00000 0.00000 0.00000 -1.02269 D12 1.06292 0.00000 0.00000 0.00000 0.00000 1.06292 D13 -1.06295 0.00000 0.00000 -0.00001 -0.00001 -1.06295 D14 1.02259 0.00000 0.00000 0.00000 0.00000 1.02259 D15 3.10820 0.00000 0.00000 0.00000 0.00000 3.10820 D16 1.05601 0.00000 0.00000 -0.00001 -0.00001 1.05601 D17 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D18 -1.05602 0.00000 0.00000 0.00000 0.00000 -1.05603 D19 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D20 1.05211 0.00000 0.00000 0.00000 0.00000 1.05211 D21 -1.04016 0.00000 0.00000 0.00000 0.00000 -1.04016 D22 -1.04929 0.00000 0.00000 0.00000 0.00000 -1.04929 D23 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D24 1.04940 0.00000 0.00000 0.00000 0.00000 1.04941 D25 1.04027 0.00000 0.00000 0.00000 0.00000 1.04027 D26 -1.05195 0.00000 0.00000 0.00000 0.00000 -1.05195 D27 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D28 3.13065 0.00000 0.00000 0.00002 0.00002 3.13067 D29 -1.03573 0.00000 0.00000 0.00002 0.00002 -1.03572 D30 1.03355 0.00000 0.00000 0.00002 0.00002 1.03357 D31 -1.05207 0.00000 0.00000 0.00002 0.00002 -1.05205 D32 1.06474 0.00000 0.00000 0.00002 0.00002 1.06475 D33 3.13402 0.00000 0.00000 0.00002 0.00002 3.13404 D34 1.04169 0.00000 0.00000 0.00002 0.00002 1.04171 D35 -3.12469 0.00000 0.00000 0.00002 0.00002 -3.12467 D36 -1.05541 0.00000 0.00000 0.00002 0.00002 -1.05539 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.522698D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5263 -DE/DX = 0.0 ! ! R8 R(5,17) 1.4599 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0989 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.2851 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2842 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0303 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.8529 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.7307 -DE/DX = 0.0 ! ! A8 A(6,5,16) 107.7748 -DE/DX = 0.0 ! ! A9 A(6,5,17) 110.3638 -DE/DX = 0.0 ! ! A10 A(7,5,16) 107.7729 -DE/DX = 0.0 ! ! A11 A(7,5,17) 110.3656 -DE/DX = 0.0 ! ! A12 A(16,5,17) 111.7258 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.9417 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.3243 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.0705 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.9422 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.4558 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.0692 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2832 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0992 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8532 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2437 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0282 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.2866 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1024 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.4961 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6458 -DE/DX = 0.0 ! ! A28 A(5,16,8) 107.9685 -DE/DX = 0.0 ! ! A29 A(5,16,12) 110.1032 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.4988 -DE/DX = 0.0 ! ! A31 L(5,17,18,3,-1) 178.9962 -DE/DX = 0.0 ! ! A32 L(5,17,18,3,-2) 179.4328 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.0185 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 60.4594 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -59.6971 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -61.0186 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -179.5777 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 60.2658 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 59.3316 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -59.2275 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -179.384 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -178.0883 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.5956 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 60.9008 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -60.9025 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.5902 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 178.0867 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 60.5051 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 179.9978 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -60.5057 -DE/DX = 0.0 ! ! D19 D(9,8,16,1) -179.8431 -DE/DX = 0.0 ! ! D20 D(9,8,16,5) 60.2813 -DE/DX = 0.0 ! ! D21 D(9,8,16,12) -59.5968 -DE/DX = 0.0 ! ! D22 D(10,8,16,1) -60.1199 -DE/DX = 0.0 ! ! D23 D(10,8,16,5) -179.9954 -DE/DX = 0.0 ! ! D24 D(10,8,16,12) 60.1264 -DE/DX = 0.0 ! ! D25 D(11,8,16,1) 59.6033 -DE/DX = 0.0 ! ! D26 D(11,8,16,5) -60.2723 -DE/DX = 0.0 ! ! D27 D(11,8,16,12) 179.8496 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 179.3729 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -59.3432 -DE/DX = 0.0 ! ! D30 D(13,12,16,8) 59.218 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -60.2791 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 61.0048 -DE/DX = 0.0 ! ! D33 D(14,12,16,8) 179.5661 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) 59.6845 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -179.0316 -DE/DX = 0.0 ! ! D36 D(15,12,16,8) -60.4704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091856 1.512351 -0.010366 2 1 0 -4.422423 2.550589 0.006662 3 1 0 -4.459868 1.014159 -0.906888 4 1 0 -4.442623 0.992726 0.881854 5 6 0 -2.068968 0.057047 -0.022123 6 1 0 -0.976218 0.089566 0.003588 7 1 0 -2.427588 -0.423556 0.892327 8 6 0 -2.056067 2.175795 1.222445 9 1 0 -0.965909 2.162590 1.205125 10 1 0 -2.415218 3.204589 1.230121 11 1 0 -2.427348 1.645714 2.099997 12 6 0 -2.071097 2.226847 -1.247726 13 1 0 -0.980732 2.216954 -1.237857 14 1 0 -2.445337 1.726226 -2.140306 15 1 0 -2.436651 3.252732 -1.209522 16 7 0 -2.578070 1.495988 -0.022672 17 6 0 -2.527813 -0.678969 -1.196443 18 7 0 -2.903435 -1.244549 -2.136508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089726 0.000000 3 H 1.089670 1.787902 0.000000 4 H 1.090461 1.786982 1.788954 0.000000 5 C 2.492012 3.428896 2.723100 2.706826 0.000000 6 H 3.425159 4.234734 3.717480 3.688226 1.093536 7 H 2.707837 3.689080 3.071540 2.462992 1.093529 8 C 2.470712 2.686678 3.414926 2.685387 2.457277 9 H 3.416398 3.678906 4.241137 3.682476 2.675105 10 H 2.685813 2.439967 3.680406 3.020596 3.405147 11 H 2.691097 3.030045 3.683932 2.443686 2.675013 12 C 2.474880 2.684592 2.700557 3.417938 2.492015 13 H 3.417937 3.674966 3.696031 4.239882 2.706929 14 H 2.700632 3.032806 2.467123 3.696028 2.722960 15 H 2.684512 2.432159 3.032524 3.674970 3.428923 16 N 1.513924 2.124778 2.134282 2.132604 1.526347 17 C 2.941920 3.932818 2.585220 3.283349 1.459892 18 N 3.678766 4.615580 3.006029 4.060173 2.619372 6 7 8 9 10 6 H 0.000000 7 H 1.777534 0.000000 8 C 2.646514 2.646437 0.000000 9 H 2.396086 2.987055 1.090376 0.000000 10 H 3.643964 3.643857 1.089709 1.785184 0.000000 11 H 2.987023 2.395902 1.090382 1.789905 1.785195 12 C 2.707862 3.425135 2.470744 2.691105 2.685912 13 H 2.463125 3.688275 2.685354 2.443632 3.020611 14 H 3.071359 3.717357 3.414929 3.683888 3.680522 15 H 3.689190 4.234731 2.686838 3.030183 2.440212 16 N 2.131817 2.131787 1.511602 2.133285 2.124930 17 C 2.106696 2.106713 3.771371 4.035038 4.580711 18 N 3.173963 3.174004 4.868198 5.150642 5.600658 11 12 13 14 15 11 H 0.000000 12 C 3.416413 0.000000 13 H 3.682429 1.090455 0.000000 14 H 4.241105 1.089668 1.788937 0.000000 15 H 3.679064 1.089738 1.786992 1.787919 0.000000 16 N 2.133274 1.513913 2.132594 2.134245 2.124797 17 C 4.034942 2.941936 3.283526 2.585081 3.932779 18 N 5.150559 3.678765 4.060340 3.005890 4.615488 16 17 18 16 N 0.000000 17 C 2.471983 0.000000 18 N 3.476307 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766492 1.7563628 1.7396435 1\1\GINC-CX1-29-10-4\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\27 -Jan-2014\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivit y int=ultrafine scf=conver=9\\N(CH3)3(CH2CN) + freq\\1,1\C,-4.091856,1 .512351,-0.010366\H,-4.422423,2.550589,0.006662\H,-4.459868,1.014159,- 0.906888\H,-4.442623,0.992726,0.881854\C,-2.068968,0.057047,-0.022123\ H,-0.976218,0.089566,0.003588\H,-2.427588,-0.423556,0.892327\C,-2.0560 67,2.175795,1.222445\H,-0.965909,2.16259,1.205125\H,-2.415218,3.204589 ,1.230121\H,-2.427348,1.645714,2.099997\C,-2.071097,2.226847,-1.247726 \H,-0.980732,2.216954,-1.237857\H,-2.445337,1.726226,-2.140306\H,-2.43 6651,3.252732,-1.209522\N,-2.57807,1.495988,-0.022672\C,-2.527813,-0.6 78969,-1.196443\N,-2.903435,-1.244549,-2.136508\\Version=ES64L-G09RevD .01\HF=-306.3937597\RMSD=5.803e-10\RMSF=5.816e-07\Dipole=0.3773543,1.6 137735,1.5481345\Quadrupole=12.792158,-0.7800364,-12.0121216,-17.15709 57,-4.6627521,-2.5299854\PG=C01 [X(C5H11N2)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 3 minutes 7.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:40:41 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------- N(CH3)3(CH2CN) + freq --------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.091856,1.512351,-0.010366 H,0,-4.422423,2.550589,0.006662 H,0,-4.459868,1.014159,-0.906888 H,0,-4.442623,0.992726,0.881854 C,0,-2.068968,0.057047,-0.022123 H,0,-0.976218,0.089566,0.003588 H,0,-2.427588,-0.423556,0.892327 C,0,-2.056067,2.175795,1.222445 H,0,-0.965909,2.16259,1.205125 H,0,-2.415218,3.204589,1.230121 H,0,-2.427348,1.645714,2.099997 C,0,-2.071097,2.226847,-1.247726 H,0,-0.980732,2.216954,-1.237857 H,0,-2.445337,1.726226,-2.140306 H,0,-2.436651,3.252732,-1.209522 N,0,-2.57807,1.495988,-0.022672 C,0,-2.527813,-0.678969,-1.196443 N,0,-2.903435,-1.244549,-2.136508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5139 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0935 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.5263 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.4599 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(8,16) 1.5116 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5139 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2429 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0989 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.2851 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2842 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 109.0303 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 108.8529 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 108.7307 calculate D2E/DX2 analytically ! ! A8 A(6,5,16) 107.7748 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 110.3638 calculate D2E/DX2 analytically ! ! A10 A(7,5,16) 107.7729 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 110.3656 calculate D2E/DX2 analytically ! ! A12 A(16,5,17) 111.7258 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 109.9417 calculate D2E/DX2 analytically ! ! A14 A(9,8,11) 110.3243 calculate D2E/DX2 analytically ! ! A15 A(9,8,16) 109.0705 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 109.9422 calculate D2E/DX2 analytically ! ! A17 A(10,8,16) 108.4558 calculate D2E/DX2 analytically ! ! A18 A(11,8,16) 109.0692 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 110.2832 calculate D2E/DX2 analytically ! ! A20 A(13,12,15) 110.0992 calculate D2E/DX2 analytically ! ! A21 A(13,12,16) 108.8532 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.2437 calculate D2E/DX2 analytically ! ! A23 A(14,12,16) 109.0282 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 108.2866 calculate D2E/DX2 analytically ! ! A25 A(1,16,5) 110.1024 calculate D2E/DX2 analytically ! ! A26 A(1,16,8) 109.4961 calculate D2E/DX2 analytically ! ! A27 A(1,16,12) 109.6458 calculate D2E/DX2 analytically ! ! A28 A(5,16,8) 107.9685 calculate D2E/DX2 analytically ! ! A29 A(5,16,12) 110.1032 calculate D2E/DX2 analytically ! ! A30 A(8,16,12) 109.4988 calculate D2E/DX2 analytically ! ! A31 L(5,17,18,3,-1) 178.9962 calculate D2E/DX2 analytically ! ! A32 L(5,17,18,3,-2) 179.4328 calculate D2E/DX2 analytically ! ! D1 D(2,1,16,5) 179.0185 calculate D2E/DX2 analytically ! ! D2 D(2,1,16,8) 60.4594 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,12) -59.6971 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,5) -61.0186 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,8) -179.5777 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,12) 60.2658 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,5) 59.3316 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,8) -59.2275 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,12) -179.384 calculate D2E/DX2 analytically ! ! D10 D(6,5,16,1) -178.0883 calculate D2E/DX2 analytically ! ! D11 D(6,5,16,8) -58.5956 calculate D2E/DX2 analytically ! ! D12 D(6,5,16,12) 60.9008 calculate D2E/DX2 analytically ! ! D13 D(7,5,16,1) -60.9025 calculate D2E/DX2 analytically ! ! D14 D(7,5,16,8) 58.5902 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,12) 178.0867 calculate D2E/DX2 analytically ! ! D16 D(17,5,16,1) 60.5051 calculate D2E/DX2 analytically ! ! D17 D(17,5,16,8) 179.9978 calculate D2E/DX2 analytically ! ! D18 D(17,5,16,12) -60.5057 calculate D2E/DX2 analytically ! ! D19 D(9,8,16,1) -179.8431 calculate D2E/DX2 analytically ! ! D20 D(9,8,16,5) 60.2813 calculate D2E/DX2 analytically ! ! D21 D(9,8,16,12) -59.5968 calculate D2E/DX2 analytically ! ! D22 D(10,8,16,1) -60.1199 calculate D2E/DX2 analytically ! ! D23 D(10,8,16,5) -179.9954 calculate D2E/DX2 analytically ! ! D24 D(10,8,16,12) 60.1264 calculate D2E/DX2 analytically ! ! D25 D(11,8,16,1) 59.6033 calculate D2E/DX2 analytically ! ! D26 D(11,8,16,5) -60.2723 calculate D2E/DX2 analytically ! ! D27 D(11,8,16,12) 179.8496 calculate D2E/DX2 analytically ! ! D28 D(13,12,16,1) 179.3729 calculate D2E/DX2 analytically ! ! D29 D(13,12,16,5) -59.3432 calculate D2E/DX2 analytically ! ! D30 D(13,12,16,8) 59.218 calculate D2E/DX2 analytically ! ! D31 D(14,12,16,1) -60.2791 calculate D2E/DX2 analytically ! ! D32 D(14,12,16,5) 61.0048 calculate D2E/DX2 analytically ! ! D33 D(14,12,16,8) 179.5661 calculate D2E/DX2 analytically ! ! D34 D(15,12,16,1) 59.6845 calculate D2E/DX2 analytically ! ! D35 D(15,12,16,5) -179.0316 calculate D2E/DX2 analytically ! ! D36 D(15,12,16,8) -60.4704 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -4.091856 1.512351 -0.010366 2 1 0 -4.422423 2.550589 0.006662 3 1 0 -4.459868 1.014159 -0.906888 4 1 0 -4.442623 0.992726 0.881854 5 6 0 -2.068968 0.057047 -0.022123 6 1 0 -0.976218 0.089566 0.003588 7 1 0 -2.427588 -0.423556 0.892327 8 6 0 -2.056067 2.175795 1.222445 9 1 0 -0.965909 2.162590 1.205125 10 1 0 -2.415218 3.204589 1.230121 11 1 0 -2.427348 1.645714 2.099997 12 6 0 -2.071097 2.226847 -1.247726 13 1 0 -0.980732 2.216954 -1.237857 14 1 0 -2.445337 1.726226 -2.140306 15 1 0 -2.436651 3.252732 -1.209522 16 7 0 -2.578070 1.495988 -0.022672 17 6 0 -2.527813 -0.678969 -1.196443 18 7 0 -2.903435 -1.244549 -2.136508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089726 0.000000 3 H 1.089670 1.787902 0.000000 4 H 1.090461 1.786982 1.788954 0.000000 5 C 2.492012 3.428896 2.723100 2.706826 0.000000 6 H 3.425159 4.234734 3.717480 3.688226 1.093536 7 H 2.707837 3.689080 3.071540 2.462992 1.093529 8 C 2.470712 2.686678 3.414926 2.685387 2.457277 9 H 3.416398 3.678906 4.241137 3.682476 2.675105 10 H 2.685813 2.439967 3.680406 3.020596 3.405147 11 H 2.691097 3.030045 3.683932 2.443686 2.675013 12 C 2.474880 2.684592 2.700557 3.417938 2.492015 13 H 3.417937 3.674966 3.696031 4.239882 2.706929 14 H 2.700632 3.032806 2.467123 3.696028 2.722960 15 H 2.684512 2.432159 3.032524 3.674970 3.428923 16 N 1.513924 2.124778 2.134282 2.132604 1.526347 17 C 2.941920 3.932818 2.585220 3.283349 1.459892 18 N 3.678766 4.615580 3.006029 4.060173 2.619372 6 7 8 9 10 6 H 0.000000 7 H 1.777534 0.000000 8 C 2.646514 2.646437 0.000000 9 H 2.396086 2.987055 1.090376 0.000000 10 H 3.643964 3.643857 1.089709 1.785184 0.000000 11 H 2.987023 2.395902 1.090382 1.789905 1.785195 12 C 2.707862 3.425135 2.470744 2.691105 2.685912 13 H 2.463125 3.688275 2.685354 2.443632 3.020611 14 H 3.071359 3.717357 3.414929 3.683888 3.680522 15 H 3.689190 4.234731 2.686838 3.030183 2.440212 16 N 2.131817 2.131787 1.511602 2.133285 2.124930 17 C 2.106696 2.106713 3.771371 4.035038 4.580711 18 N 3.173963 3.174004 4.868198 5.150642 5.600658 11 12 13 14 15 11 H 0.000000 12 C 3.416413 0.000000 13 H 3.682429 1.090455 0.000000 14 H 4.241105 1.089668 1.788937 0.000000 15 H 3.679064 1.089738 1.786992 1.787919 0.000000 16 N 2.133274 1.513913 2.132594 2.134245 2.124797 17 C 4.034942 2.941936 3.283526 2.585081 3.932779 18 N 5.150559 3.678765 4.060340 3.005890 4.615488 16 17 18 16 N 0.000000 17 C 2.471983 0.000000 18 N 3.476307 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766492 1.7563628 1.7396435 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9045154931 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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. SCF Done: E(RB3LYP) = -306.393759744 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 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= 4.21D+01 2.40D+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= 4.45D+00 6.59D-01. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 5.61D-02 3.56D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 7.78D-05 1.07D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.48D-08 5.02D-05. 24 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.63D-11 1.96D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.57D-14 5.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83534 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44266 0.47139 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64207 0.66895 Alpha virt. eigenvalues -- 0.68196 0.68248 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77621 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09793 Alpha virt. eigenvalues -- 1.24654 1.25282 1.26098 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30692 1.34490 1.37103 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61378 1.63368 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86019 1.86806 1.89076 1.89090 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92029 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10268 2.11241 2.16831 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47905 2.49434 2.53355 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71156 Alpha virt. eigenvalues -- 2.71234 2.73174 2.76835 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97322 4.09732 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953253 0.389954 0.387881 0.388589 -0.042353 0.003579 2 H 0.389954 0.490776 -0.020525 -0.022773 0.003877 -0.000144 3 H 0.387881 -0.020525 0.469169 -0.021642 -0.006124 0.000103 4 H 0.388589 -0.022773 -0.021642 0.497747 -0.001304 0.000016 5 C -0.042353 0.003877 -0.006124 -0.001304 5.056394 0.386247 6 H 0.003579 -0.000144 0.000103 0.000016 0.386247 0.471662 7 H -0.002919 -0.000047 -0.000257 0.003120 0.386245 -0.020932 8 C -0.043516 -0.002943 0.003515 -0.002728 -0.045876 -0.002246 9 H 0.003738 0.000032 -0.000174 0.000011 -0.003097 0.003453 10 H -0.003012 0.002967 -0.000007 -0.000379 0.003615 -0.000018 11 H -0.002932 -0.000404 0.000025 0.003107 -0.003098 -0.000470 12 C -0.044242 -0.003287 -0.002681 0.003663 -0.042355 -0.002918 13 H 0.003663 0.000030 0.000029 -0.000188 -0.001305 0.003119 14 H -0.002682 -0.000363 0.002660 0.000029 -0.006126 -0.000257 15 H -0.003286 0.003275 -0.000364 0.000030 0.003877 -0.000047 16 N 0.229818 -0.028145 -0.027982 -0.029743 0.221229 -0.031022 17 C -0.005724 0.000176 0.009683 -0.001203 0.258829 -0.029262 18 N -0.001582 0.000025 0.002226 -0.000019 -0.080164 -0.000375 7 8 9 10 11 12 1 C -0.002919 -0.043516 0.003738 -0.003012 -0.002932 -0.044242 2 H -0.000047 -0.002943 0.000032 0.002967 -0.000404 -0.003287 3 H -0.000257 0.003515 -0.000174 -0.000007 0.000025 -0.002681 4 H 0.003120 -0.002728 0.000011 -0.000379 0.003107 0.003663 5 C 0.386245 -0.045876 -0.003097 0.003615 -0.003098 -0.042355 6 H -0.020932 -0.002246 0.003453 -0.000018 -0.000470 -0.002918 7 H 0.471666 -0.002246 -0.000470 -0.000018 0.003455 0.003579 8 C -0.002246 4.926314 0.389359 0.391930 0.389359 -0.043511 9 H -0.000470 0.389359 0.495949 -0.022246 -0.023093 -0.002932 10 H -0.000018 0.391930 -0.022246 0.488277 -0.022246 -0.003011 11 H 0.003455 0.389359 -0.023093 -0.022246 0.495954 0.003738 12 C 0.003579 -0.043511 -0.002932 -0.003011 0.003738 4.953246 13 H 0.000015 -0.002728 0.003107 -0.000379 0.000011 0.388589 14 H 0.000103 0.003515 0.000025 -0.000007 -0.000174 0.387881 15 H -0.000144 -0.002942 -0.000404 0.002966 0.000032 0.389954 16 N -0.031023 0.234966 -0.028728 -0.028045 -0.028729 0.229817 17 C -0.029258 0.004181 0.000126 -0.000216 0.000126 -0.005724 18 N -0.000374 -0.000043 0.000001 0.000000 0.000001 -0.001583 13 14 15 16 17 18 1 C 0.003663 -0.002682 -0.003286 0.229818 -0.005724 -0.001582 2 H 0.000030 -0.000363 0.003275 -0.028145 0.000176 0.000025 3 H 0.000029 0.002660 -0.000364 -0.027982 0.009683 0.002226 4 H -0.000188 0.000029 0.000030 -0.029743 -0.001203 -0.000019 5 C -0.001305 -0.006126 0.003877 0.221229 0.258829 -0.080164 6 H 0.003119 -0.000257 -0.000047 -0.031022 -0.029262 -0.000375 7 H 0.000015 0.000103 -0.000144 -0.031023 -0.029258 -0.000374 8 C -0.002728 0.003515 -0.002942 0.234966 0.004181 -0.000043 9 H 0.003107 0.000025 -0.000404 -0.028728 0.000126 0.000001 10 H -0.000379 -0.000007 0.002966 -0.028045 -0.000216 0.000000 11 H 0.000011 -0.000174 0.000032 -0.028729 0.000126 0.000001 12 C 0.388589 0.387881 0.389954 0.229817 -0.005724 -0.001583 13 H 0.497748 -0.021643 -0.022773 -0.029742 -0.001203 -0.000019 14 H -0.021643 0.469172 -0.020524 -0.027985 0.009687 0.002227 15 H -0.022773 -0.020524 0.490774 -0.028145 0.000176 0.000025 16 N -0.029742 -0.027985 -0.028145 6.853258 -0.037540 -0.001096 17 C -0.001203 0.009687 0.000176 -0.037540 4.680689 0.792332 18 N -0.000019 0.002227 0.000025 -0.001096 0.792332 6.682893 Mulliken charges: 1 1 C -0.208226 2 H 0.187519 3 H 0.204466 4 H 0.183670 5 C -0.088509 6 H 0.219512 7 H 0.219505 8 C -0.194361 9 H 0.185341 10 H 0.189826 11 H 0.185338 12 C -0.208221 13 H 0.183668 14 H 0.204463 15 H 0.187521 16 N -0.411161 17 C 0.354123 18 N -0.394475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367429 5 C 0.350508 8 C 0.366145 12 C 0.367431 16 N -0.411161 17 C 0.354123 18 N -0.394475 APT charges: 1 1 C 0.163509 2 H 0.059282 3 H 0.072377 4 H 0.053177 5 C 0.364657 6 H 0.057246 7 H 0.057243 8 C 0.196365 9 H 0.054119 10 H 0.057165 11 H 0.054120 12 C 0.163505 13 H 0.053176 14 H 0.072385 15 H 0.059286 16 N -0.362184 17 C -0.058237 18 N -0.117193 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348346 5 C 0.479146 8 C 0.361769 12 C 0.348353 16 N -0.362184 17 C -0.058237 18 N -0.117193 Electronic spatial extent (au): = 2320.6266 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5873 Y= 8.6387 Z= 2.0299 Tot= 14.5950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7140 YY= -24.9691 ZZ= -40.0766 XY= -23.0769 XZ= -6.2716 YZ= -3.4029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2059 YY= -1.0492 ZZ= -16.1567 XY= -23.0769 XZ= -6.2716 YZ= -3.4029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 204.4659 YYY= -65.1417 ZZZ= 65.2128 XYY= 67.2393 XXY= 33.9541 XXZ= 36.4839 XZZ= 108.1818 YZZ= -19.1828 YYZ= 20.9853 XYZ= 10.4141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1435.9897 YYYY= -562.2949 ZZZZ= -400.5320 XXXY= 40.1008 XXXZ= -203.0372 YYYX= 157.9117 YYYZ= -59.2533 ZZZX= -185.4694 ZZZY= -72.7606 XXYY= -311.7055 XXZZ= -387.4400 YYZZ= -165.1738 XXYZ= -49.5187 YYXZ= -60.0554 ZZXY= 49.1147 N-N= 3.159045154931D+02 E-N=-1.330068020118D+03 KE= 3.033943333406D+02 Exact polarizability: 53.450 2.165 61.438 3.069 8.792 62.425 Approx polarizability: 75.922 4.925 83.844 8.661 14.675 94.979 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 --- -8.2127 -6.4955 -3.6484 -0.0002 0.0003 0.0005 Low frequencies --- 91.7524 153.7797 211.1726 Diagonal vibrational polarizability: 16.2271724 11.9923920 6.9073356 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 -- 91.7521 153.7794 211.1722 Red. masses -- 3.0684 5.3652 1.0717 Frc consts -- 0.0152 0.0748 0.0282 IR Inten -- 6.1770 8.5466 0.3786 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 -0.13 -0.03 0.19 0.06 0.00 0.01 0.03 2 1 -0.03 -0.12 0.04 0.05 0.22 0.19 0.01 0.01 0.35 3 1 0.14 0.04 -0.24 -0.10 0.32 0.01 -0.02 0.28 -0.12 4 1 0.01 -0.28 -0.25 -0.04 0.12 0.01 0.00 -0.26 -0.13 5 6 0.16 0.06 -0.10 -0.10 0.06 -0.13 -0.01 0.00 0.01 6 1 0.16 0.14 -0.28 -0.10 0.03 -0.14 -0.01 -0.01 -0.02 7 1 0.35 0.04 -0.03 -0.09 0.03 -0.14 0.01 0.01 0.02 8 6 -0.10 -0.03 0.06 0.07 -0.11 0.06 0.02 0.01 -0.01 9 1 -0.10 -0.05 0.19 0.07 -0.19 0.01 0.02 -0.31 0.14 10 1 -0.09 -0.03 0.05 0.15 -0.08 0.20 0.32 0.11 -0.20 11 1 -0.21 -0.06 0.00 0.07 -0.19 0.01 -0.26 0.23 0.00 12 6 0.07 0.13 0.06 -0.04 0.19 0.06 -0.02 -0.02 -0.01 13 1 0.07 0.31 0.19 -0.04 0.12 0.01 -0.02 0.25 0.14 14 1 0.26 0.10 0.00 -0.11 0.32 0.02 0.22 -0.21 -0.01 15 1 -0.10 0.08 0.04 0.03 0.21 0.20 -0.28 -0.10 -0.18 16 7 0.04 0.02 -0.03 -0.03 0.08 -0.01 0.00 0.00 0.00 17 6 -0.02 -0.01 0.01 -0.06 -0.01 -0.11 -0.02 -0.01 0.01 18 7 -0.21 -0.07 0.13 0.17 -0.41 0.04 0.04 0.01 -0.02 4 5 6 A A A Frequencies -- 284.3682 285.4231 327.8318 Red. masses -- 1.0417 1.0476 2.9727 Frc consts -- 0.0496 0.0503 0.1882 IR Inten -- 0.0838 0.0594 0.7257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.01 0.02 0.03 -0.11 0.14 2 1 0.01 0.01 0.24 0.00 0.01 -0.38 -0.08 -0.14 0.26 3 1 0.01 0.23 -0.13 -0.01 -0.34 0.22 -0.01 -0.07 0.13 4 1 -0.01 -0.20 -0.13 0.02 0.36 0.24 0.17 -0.22 0.13 5 6 -0.03 -0.01 0.02 -0.01 -0.01 -0.02 -0.04 -0.01 -0.06 6 1 -0.03 -0.04 0.05 -0.01 -0.01 -0.02 -0.03 -0.08 -0.10 7 1 -0.07 0.01 0.01 -0.01 -0.02 -0.02 -0.03 -0.08 -0.10 8 6 0.02 0.01 -0.01 0.00 0.00 0.01 -0.09 0.22 -0.01 9 1 0.02 0.40 -0.24 0.00 0.00 0.01 -0.08 0.34 0.05 10 1 -0.35 -0.12 0.22 0.01 0.00 0.00 -0.20 0.18 -0.22 11 1 0.39 -0.25 -0.01 0.00 0.00 0.01 -0.09 0.34 0.06 12 6 0.01 -0.01 0.00 0.01 0.01 0.02 0.15 -0.06 0.06 13 1 0.02 0.20 0.13 0.01 0.36 0.24 0.15 -0.23 0.13 14 1 0.22 -0.15 -0.01 0.34 -0.21 0.00 0.14 -0.01 0.04 15 1 -0.19 -0.07 -0.13 -0.32 -0.10 -0.18 0.31 -0.01 0.03 16 7 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.04 17 6 -0.02 -0.01 0.01 -0.02 0.00 -0.03 -0.11 0.08 -0.13 18 7 0.01 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.11 -0.07 7 8 9 A A A Frequencies -- 352.1210 378.1767 416.6266 Red. masses -- 2.8687 2.6722 3.5576 Frc consts -- 0.2096 0.2252 0.3638 IR Inten -- 0.0368 0.0475 0.3635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.09 -0.02 -0.05 -0.02 -0.01 -0.14 -0.08 2 1 0.16 0.23 0.18 -0.07 -0.07 0.03 -0.21 -0.20 -0.15 3 1 -0.17 0.29 0.09 0.03 -0.02 -0.06 0.18 -0.24 -0.10 4 1 -0.05 0.18 0.09 -0.02 -0.12 -0.06 0.00 -0.20 -0.11 5 6 0.11 0.04 -0.07 -0.08 -0.03 0.05 -0.06 0.15 0.00 6 1 0.10 0.19 -0.07 -0.10 -0.13 0.58 -0.05 0.07 -0.04 7 1 0.19 -0.09 -0.10 -0.57 -0.10 -0.17 -0.05 0.07 -0.04 8 6 -0.13 -0.04 0.08 0.06 0.02 -0.04 0.09 -0.09 0.10 9 1 -0.13 0.04 0.17 0.06 -0.06 -0.09 0.09 -0.21 0.03 10 1 -0.21 -0.08 0.13 0.15 0.05 -0.09 0.20 -0.06 0.28 11 1 -0.16 -0.14 0.00 0.06 0.11 0.01 0.10 -0.21 0.03 12 6 0.00 -0.18 -0.08 -0.01 0.04 0.04 0.01 -0.14 -0.09 13 1 0.00 -0.20 -0.06 -0.01 0.11 0.08 0.01 -0.19 -0.11 14 1 0.01 -0.35 0.01 0.05 0.05 0.01 -0.03 -0.32 0.03 15 1 0.01 -0.17 -0.28 -0.08 0.01 0.06 0.05 -0.11 -0.31 16 7 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.07 0.04 17 6 0.16 0.06 -0.10 0.26 0.09 -0.16 -0.12 0.29 -0.03 18 7 -0.06 -0.02 0.04 -0.13 -0.05 0.08 0.06 -0.02 0.09 10 11 12 A A A Frequencies -- 435.4951 443.2310 570.4545 Red. masses -- 2.6576 2.2916 4.0932 Frc consts -- 0.2970 0.2652 0.7848 IR Inten -- 0.9278 0.0325 1.7367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.14 0.16 -0.03 0.07 -0.07 -0.05 -0.01 2 1 -0.19 -0.08 0.23 0.08 -0.05 0.13 -0.36 -0.14 -0.04 3 1 -0.29 -0.10 0.23 0.05 -0.05 0.13 0.14 -0.15 -0.04 4 1 0.16 -0.08 0.23 0.31 -0.05 0.12 0.00 -0.17 -0.06 5 6 -0.03 0.08 -0.01 -0.07 -0.02 0.04 -0.06 0.07 -0.06 6 1 -0.04 0.14 0.03 -0.07 -0.24 0.26 -0.07 0.14 0.00 7 1 -0.03 0.15 0.03 -0.35 0.09 -0.01 -0.04 0.15 -0.01 8 6 -0.02 -0.13 -0.11 -0.12 -0.04 0.07 0.10 0.10 0.23 9 1 -0.03 -0.21 -0.15 -0.11 0.02 0.34 0.10 0.00 0.16 10 1 0.06 -0.10 0.04 -0.19 -0.07 0.12 0.17 0.13 0.36 11 1 -0.01 -0.20 -0.15 -0.30 -0.17 -0.08 0.09 0.00 0.16 12 6 0.18 0.05 -0.04 -0.02 0.08 -0.16 0.03 -0.01 -0.08 13 1 0.17 -0.08 0.22 -0.02 0.15 -0.30 0.03 -0.15 -0.08 14 1 0.33 0.12 -0.15 -0.12 0.03 -0.09 -0.01 -0.20 0.05 15 1 0.29 0.09 -0.06 -0.10 0.05 -0.12 0.15 0.05 -0.35 16 7 -0.09 0.03 -0.13 0.12 0.04 -0.07 -0.04 0.20 0.05 17 6 0.05 -0.02 0.07 -0.03 -0.01 0.02 0.11 -0.31 0.00 18 7 0.01 0.05 0.05 0.00 0.00 0.00 -0.07 -0.01 -0.13 13 14 15 A A A Frequencies -- 745.6437 894.8340 911.5763 Red. masses -- 4.2044 3.2372 2.6642 Frc consts -- 1.3773 1.5272 1.3044 IR Inten -- 0.2493 28.0910 19.5286 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.05 0.05 0.01 0.19 -0.01 0.02 2 1 0.16 -0.04 -0.01 -0.32 -0.06 -0.02 0.17 -0.02 -0.05 3 1 0.29 -0.03 0.01 0.28 -0.08 0.00 0.24 0.02 -0.02 4 1 0.30 -0.03 -0.02 0.13 -0.09 -0.04 -0.05 0.01 -0.05 5 6 -0.14 0.25 -0.09 0.14 -0.18 0.13 -0.12 -0.04 0.07 6 1 -0.15 0.29 -0.03 0.14 -0.09 0.10 -0.12 0.35 -0.33 7 1 -0.11 0.31 -0.05 0.08 -0.11 0.14 0.39 -0.26 0.16 8 6 -0.06 -0.06 -0.13 -0.08 -0.05 -0.17 -0.04 -0.01 0.02 9 1 -0.06 -0.06 -0.13 -0.09 -0.24 -0.22 -0.05 -0.09 -0.27 10 1 -0.05 -0.06 -0.12 0.14 0.03 0.24 0.07 0.02 -0.04 11 1 -0.06 -0.06 -0.13 -0.04 -0.22 -0.25 0.16 0.13 0.20 12 6 -0.10 -0.14 0.23 -0.03 0.02 0.06 0.04 0.09 -0.16 13 1 -0.10 -0.17 0.23 -0.03 -0.15 0.06 0.03 -0.02 0.06 14 1 -0.07 -0.16 0.24 -0.06 -0.20 0.20 0.11 0.10 -0.19 15 1 -0.04 -0.12 0.12 0.12 0.09 -0.28 0.09 0.11 -0.11 16 7 -0.02 0.04 -0.01 -0.05 0.24 0.06 -0.17 -0.06 0.11 17 6 0.05 -0.10 0.03 -0.04 0.02 -0.05 0.05 0.02 -0.03 18 7 -0.02 0.02 -0.02 -0.02 -0.04 -0.05 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 963.1873 990.4084 1008.1701 Red. masses -- 2.9002 2.9497 1.5835 Frc consts -- 1.5852 1.7047 0.9483 IR Inten -- 14.4307 20.3227 2.1701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.06 0.02 -0.03 -0.03 0.05 -0.04 0.02 2 1 -0.06 0.02 -0.12 0.23 0.04 0.07 0.30 0.04 -0.04 3 1 0.28 0.00 -0.09 -0.26 0.06 0.04 0.00 0.11 -0.04 4 1 -0.40 -0.03 -0.07 0.09 0.08 0.06 -0.22 0.09 -0.01 5 6 -0.01 0.16 0.07 0.11 0.14 0.26 0.13 0.05 -0.08 6 1 -0.01 0.12 0.11 0.10 0.32 0.35 0.12 -0.18 0.45 7 1 0.04 0.14 0.08 0.10 0.31 0.35 -0.41 0.08 -0.27 8 6 -0.04 -0.13 -0.13 0.02 0.04 0.05 -0.04 -0.01 0.02 9 1 -0.03 0.12 0.02 0.01 -0.10 -0.02 -0.04 -0.07 -0.23 10 1 -0.18 -0.18 -0.39 0.10 0.06 0.20 0.09 0.03 -0.05 11 1 -0.03 0.12 0.02 0.03 -0.09 -0.03 0.14 0.11 0.17 12 6 0.09 0.07 -0.06 -0.02 -0.04 -0.01 -0.02 0.05 -0.04 13 1 0.09 0.14 -0.37 -0.02 0.04 0.12 -0.03 -0.18 0.16 14 1 -0.17 -0.16 0.18 0.09 0.18 -0.18 0.09 -0.08 -0.01 15 1 -0.08 0.01 -0.10 -0.03 -0.06 0.24 0.15 0.12 -0.23 16 7 0.13 -0.03 0.19 -0.03 -0.06 -0.08 -0.07 -0.03 0.04 17 6 0.00 -0.05 -0.03 -0.06 -0.01 -0.11 -0.07 -0.02 0.04 18 7 -0.03 -0.04 -0.07 -0.05 -0.09 -0.14 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 1077.7083 1139.2947 1139.7928 Red. masses -- 1.1928 1.3172 1.3266 Frc consts -- 0.8162 1.0073 1.0154 IR Inten -- 0.0074 0.1530 1.0250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.02 -0.10 -0.01 -0.01 -0.05 0.03 2 1 0.00 0.00 0.18 0.48 0.06 0.01 0.26 0.03 -0.04 3 1 -0.36 -0.04 0.10 -0.28 0.16 -0.05 -0.01 0.10 -0.05 4 1 0.38 0.04 0.09 -0.19 0.17 0.07 -0.24 0.08 0.02 5 6 0.00 0.00 0.00 -0.06 -0.02 0.03 -0.02 0.02 -0.03 6 1 0.00 0.01 -0.01 -0.04 -0.16 -0.27 -0.02 -0.09 -0.06 7 1 0.01 0.00 0.00 0.12 0.18 0.20 -0.02 -0.11 -0.10 8 6 -0.06 -0.02 0.04 0.01 0.01 -0.02 -0.06 0.09 -0.05 9 1 -0.07 -0.10 -0.37 0.02 0.00 0.07 -0.07 -0.33 -0.16 10 1 0.15 0.05 -0.09 -0.02 0.00 0.06 0.23 0.19 0.48 11 1 0.23 0.16 0.27 -0.05 -0.06 -0.08 0.06 -0.28 -0.22 12 6 0.06 0.02 0.04 -0.03 0.07 0.05 0.06 -0.04 -0.02 13 1 0.07 0.12 -0.37 -0.04 -0.23 0.05 0.06 0.21 -0.17 14 1 -0.22 -0.16 0.26 0.01 -0.24 0.20 -0.09 0.11 -0.03 15 1 -0.14 -0.05 -0.09 0.16 0.16 -0.39 -0.16 -0.13 0.26 16 7 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.01 0.05 17 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.01 -0.02 0.01 18 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 1222.1250 1259.2279 1295.5668 Red. masses -- 1.2977 1.8158 1.9416 Frc consts -- 1.1420 1.6964 1.9201 IR Inten -- 0.0186 1.1420 0.3121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.05 0.03 -0.01 0.11 -0.01 0.10 0.01 2 1 -0.09 0.00 -0.10 -0.01 -0.01 -0.27 -0.37 -0.01 -0.03 3 1 0.23 0.00 -0.04 0.34 0.11 -0.08 0.22 -0.20 0.09 4 1 -0.14 -0.07 -0.05 -0.42 -0.08 -0.11 0.15 -0.23 -0.11 5 6 -0.01 0.00 0.01 0.02 -0.05 0.00 -0.01 0.05 0.01 6 1 0.02 -0.41 -0.25 0.00 0.22 0.08 -0.01 -0.06 0.03 7 1 0.02 0.42 0.23 -0.04 0.20 0.11 0.05 -0.04 -0.01 8 6 -0.08 -0.03 0.05 0.02 0.02 0.05 -0.04 0.09 0.00 9 1 -0.09 -0.08 -0.36 0.02 0.04 -0.01 -0.04 -0.28 -0.05 10 1 0.16 0.06 -0.10 -0.02 0.00 -0.04 0.12 0.14 0.27 11 1 0.22 0.13 0.27 -0.03 0.02 0.02 0.10 -0.23 -0.14 12 6 -0.04 -0.04 -0.01 0.08 0.01 0.08 -0.03 0.10 0.02 13 1 -0.04 0.01 0.16 0.09 0.10 -0.43 -0.04 -0.29 0.00 14 1 0.10 0.12 -0.17 -0.23 -0.09 0.27 0.09 -0.25 0.16 15 1 0.06 -0.01 0.12 -0.21 -0.09 -0.15 0.10 0.15 -0.32 16 7 0.07 0.02 -0.04 -0.09 -0.02 -0.16 0.06 -0.20 -0.02 17 6 0.03 0.01 -0.02 -0.01 0.02 -0.01 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 25 26 27 A A A Frequencies -- 1332.9885 1395.2813 1453.5963 Red. masses -- 1.4917 1.3765 1.1411 Frc consts -- 1.5616 1.5789 1.4205 IR Inten -- 3.3727 7.8045 8.3196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.00 0.00 -0.02 -0.07 0.01 0.00 2 1 0.12 0.02 -0.11 -0.03 -0.01 0.08 0.38 0.14 0.03 3 1 0.09 0.09 -0.08 -0.07 -0.03 0.02 0.38 -0.12 -0.11 4 1 -0.09 0.00 0.03 0.01 0.04 0.01 0.38 -0.09 0.11 5 6 -0.04 -0.01 0.02 -0.02 -0.12 -0.09 0.00 0.00 0.00 6 1 -0.06 0.56 0.18 -0.05 0.61 0.25 0.00 -0.04 -0.01 7 1 0.09 -0.55 -0.20 -0.06 0.60 0.25 -0.01 0.03 0.01 8 6 -0.05 -0.02 0.03 -0.02 0.01 -0.03 0.01 0.00 0.00 9 1 -0.05 0.02 -0.19 -0.02 -0.01 0.12 0.00 -0.01 0.02 10 1 0.18 0.07 -0.11 0.09 0.05 0.17 -0.03 -0.01 0.02 11 1 0.15 0.01 0.13 0.11 0.03 0.04 -0.02 0.01 -0.01 12 6 -0.05 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.04 0.06 13 1 -0.05 -0.05 0.06 -0.01 0.04 0.03 -0.01 0.21 -0.33 14 1 0.14 -0.01 -0.06 0.05 0.02 -0.05 0.16 0.30 -0.22 15 1 0.14 0.07 -0.05 0.08 0.03 0.01 0.16 0.05 -0.36 16 7 0.13 0.05 -0.08 0.04 -0.02 0.06 -0.03 -0.01 0.02 17 6 -0.02 -0.01 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.7373 1475.4815 1484.6454 Red. masses -- 1.1437 1.0918 1.0427 Frc consts -- 1.4260 1.4004 1.3541 IR Inten -- 8.4187 2.7311 0.1811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.03 2 1 0.23 0.08 -0.04 0.11 0.04 -0.10 -0.06 -0.03 0.42 3 1 0.24 -0.04 -0.08 -0.02 -0.01 0.02 0.20 -0.16 -0.02 4 1 0.21 -0.08 0.05 0.08 -0.12 -0.03 -0.16 0.30 0.09 5 6 0.00 0.01 0.00 -0.04 0.00 -0.07 0.00 0.00 0.00 6 1 0.00 -0.08 0.01 -0.04 -0.22 0.57 0.00 -0.01 0.00 7 1 0.05 -0.06 -0.01 0.58 0.00 0.19 0.00 0.01 0.00 8 6 -0.02 -0.04 -0.06 0.02 -0.01 0.02 -0.02 -0.01 0.02 9 1 -0.01 0.24 0.38 0.01 0.10 -0.25 -0.01 0.25 0.06 10 1 0.22 0.05 0.39 0.01 0.00 0.01 0.31 0.11 -0.19 11 1 0.19 0.31 0.25 -0.26 0.00 -0.09 0.07 -0.23 -0.09 12 6 0.02 0.03 -0.03 0.01 0.01 -0.01 0.02 0.02 0.02 13 1 0.01 -0.15 0.19 0.00 -0.14 0.01 0.01 -0.34 0.00 14 1 -0.13 -0.18 0.15 0.03 0.00 -0.01 0.00 0.23 -0.11 15 1 -0.15 -0.05 0.20 -0.14 -0.05 0.05 -0.37 -0.12 -0.16 16 7 -0.02 0.00 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 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 -- 1495.1857 1495.8037 1502.3982 Red. masses -- 1.0605 1.0398 1.1340 Frc consts -- 1.3968 1.3708 1.5081 IR Inten -- 3.3538 0.3746 2.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.00 0.04 0.00 0.06 -0.01 0.01 2 1 -0.01 0.00 0.07 0.24 0.10 0.03 -0.30 -0.11 -0.17 3 1 -0.14 -0.17 0.17 -0.13 -0.36 0.27 -0.31 0.20 0.04 4 1 -0.20 -0.09 -0.15 -0.16 -0.32 -0.26 -0.15 0.02 -0.06 5 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 6 1 0.01 0.04 -0.15 0.00 0.02 0.00 -0.01 -0.18 0.15 7 1 -0.15 -0.01 -0.06 -0.01 -0.02 -0.01 0.21 -0.10 0.02 8 6 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.05 9 1 0.01 0.38 -0.25 0.00 0.15 0.02 -0.01 0.04 0.35 10 1 0.20 0.04 0.37 0.16 0.06 -0.08 0.09 0.02 0.16 11 1 -0.38 0.25 0.00 0.01 -0.11 -0.05 0.27 0.14 0.18 12 6 -0.02 0.00 0.02 0.02 -0.03 -0.01 -0.01 -0.03 0.05 13 1 -0.01 -0.05 -0.30 0.01 0.26 0.33 -0.01 0.07 -0.14 14 1 0.30 -0.04 -0.09 -0.41 0.16 0.07 0.03 0.33 -0.18 15 1 0.05 0.02 0.05 0.10 0.02 -0.23 0.02 0.00 -0.36 16 7 0.01 -0.01 0.01 0.01 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 34 35 36 A A A Frequencies -- 1519.0857 1520.4309 1532.3538 Red. masses -- 1.0526 1.0571 1.0568 Frc consts -- 1.4312 1.4398 1.4621 IR Inten -- 34.5149 46.6949 60.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.01 -0.03 -0.01 -0.02 0.01 2 1 -0.03 -0.01 -0.27 -0.12 -0.06 0.43 -0.23 -0.08 -0.09 3 1 -0.09 0.21 -0.07 0.21 -0.13 -0.02 0.09 0.32 -0.22 4 1 0.18 -0.10 0.03 -0.22 0.33 0.09 0.18 0.21 0.21 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.06 -0.02 -0.01 -0.14 0.18 0.00 0.04 -0.06 7 1 -0.02 0.06 0.02 0.21 -0.06 0.04 -0.07 0.02 -0.02 8 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 9 1 -0.01 0.39 0.13 0.00 0.04 0.06 0.00 0.22 -0.28 10 1 0.45 0.16 -0.28 0.04 0.01 0.05 0.12 0.03 0.20 11 1 0.08 -0.37 -0.17 0.03 0.03 0.03 -0.33 0.10 -0.07 12 6 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.02 -0.01 -0.01 13 1 0.00 0.14 -0.13 -0.01 0.42 -0.05 0.01 0.15 0.31 14 1 0.12 -0.19 0.05 -0.02 -0.23 0.12 -0.36 0.16 0.06 15 1 0.19 0.07 0.17 0.43 0.14 0.10 0.04 0.01 -0.25 16 7 -0.04 -0.01 0.02 -0.02 -0.01 -0.04 0.02 -0.04 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 37 38 39 A A A Frequencies -- 2384.5913 3086.9537 3089.1438 Red. masses -- 12.6093 1.0423 1.0426 Frc consts -- 42.2443 5.8518 5.8621 IR Inten -- 7.6474 0.7158 0.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 2 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.07 -0.24 0.00 3 1 0.00 0.00 0.00 0.01 0.02 0.04 0.08 0.11 0.20 4 1 0.00 0.00 0.00 0.02 0.03 -0.05 0.09 0.14 -0.23 5 6 -0.03 -0.05 -0.08 0.03 -0.01 0.03 -0.03 0.02 -0.03 6 1 -0.01 -0.01 -0.06 -0.45 -0.02 -0.01 0.47 0.02 0.01 7 1 -0.03 -0.02 -0.04 0.15 0.19 -0.38 -0.16 -0.20 0.39 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 9 1 0.00 0.00 0.00 0.45 -0.01 -0.01 0.27 0.00 -0.01 10 1 0.00 0.00 0.00 -0.14 0.38 0.00 -0.09 0.25 0.00 11 1 0.00 0.00 0.00 -0.16 -0.22 0.36 -0.10 -0.14 0.22 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 0.00 0.00 0.00 -0.06 0.00 0.00 -0.24 0.00 -0.01 14 1 0.00 0.00 0.00 0.02 0.02 0.04 0.07 0.09 0.16 15 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.07 -0.20 -0.01 16 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.26 0.39 0.65 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.19 -0.29 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7153 3096.2421 3144.3184 Red. masses -- 1.0302 1.0359 1.1090 Frc consts -- 5.7944 5.8512 6.4599 IR Inten -- 0.4433 0.3139 2.1382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 2 1 0.11 -0.37 0.00 -0.09 0.30 0.00 0.01 -0.02 0.00 3 1 0.12 0.18 0.32 -0.10 -0.14 -0.26 0.00 0.01 0.01 4 1 0.13 0.20 -0.34 -0.11 -0.17 0.29 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.08 -0.03 0.05 6 1 -0.04 0.00 0.00 0.26 0.01 0.00 0.70 0.03 0.02 7 1 0.01 0.01 -0.01 -0.09 -0.11 0.22 0.23 0.30 -0.59 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.02 0.00 0.00 0.27 0.00 -0.01 -0.03 0.00 0.00 10 1 0.00 -0.01 0.00 -0.08 0.23 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.10 -0.14 0.22 -0.01 -0.02 0.02 12 6 -0.01 -0.02 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.44 -0.01 0.01 0.35 -0.01 0.01 -0.01 0.00 0.00 14 1 -0.14 -0.19 -0.33 -0.11 -0.15 -0.26 0.00 -0.01 -0.01 15 1 -0.14 0.39 0.02 -0.11 0.30 0.01 0.00 0.02 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 43 44 45 A A A Frequencies -- 3188.9446 3191.7563 3192.4454 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6467 6.6616 6.6605 IR Inten -- 0.0064 0.0749 0.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.04 -0.04 0.00 -0.04 0.04 2 1 0.06 -0.20 -0.01 0.10 -0.32 -0.01 -0.10 0.33 0.01 3 1 0.04 0.06 0.09 0.04 0.06 0.09 -0.04 -0.06 -0.10 4 1 -0.09 -0.14 0.24 -0.12 -0.19 0.34 0.14 0.21 -0.37 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.03 8 6 -0.07 -0.02 0.04 0.03 -0.05 0.02 -0.04 -0.02 0.03 9 1 0.59 -0.02 -0.01 -0.27 0.00 0.01 0.36 -0.01 -0.01 10 1 -0.01 -0.01 0.01 -0.19 0.53 0.00 -0.01 0.02 0.00 11 1 0.20 0.30 -0.47 0.09 0.12 -0.19 0.13 0.19 -0.31 12 6 0.03 -0.01 0.01 -0.04 0.02 -0.01 -0.05 0.02 -0.01 13 1 -0.29 0.00 -0.01 0.37 0.00 0.01 0.47 0.00 0.01 14 1 -0.04 -0.06 -0.09 0.03 0.05 0.08 0.04 0.06 0.10 15 1 -0.07 0.20 0.01 0.10 -0.29 -0.02 0.12 -0.35 -0.02 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 -- 3196.0516 3197.3161 3201.2470 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6850 6.6976 IR Inten -- 0.0396 0.0017 0.3430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 0.05 0.05 0.00 -0.05 -0.04 2 1 -0.05 0.16 0.01 0.12 -0.39 0.00 -0.13 0.43 0.00 3 1 -0.09 -0.13 -0.22 -0.18 -0.25 -0.46 0.17 0.23 0.43 4 1 0.12 0.18 -0.31 0.04 0.07 -0.10 -0.02 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.06 0.02 0.00 0.00 0.00 0.01 -0.02 0.00 9 1 -0.27 0.00 0.01 0.04 0.00 0.00 -0.07 0.00 0.00 10 1 -0.20 0.56 0.00 0.00 -0.01 0.00 -0.06 0.17 0.00 11 1 0.10 0.13 -0.22 0.01 0.01 -0.02 0.03 0.03 -0.06 12 6 0.04 -0.01 0.02 -0.02 -0.05 -0.04 -0.01 -0.06 -0.04 13 1 -0.38 0.01 -0.01 0.15 -0.01 0.00 0.06 -0.01 0.00 14 1 -0.08 -0.12 -0.20 0.20 0.26 0.46 0.18 0.24 0.42 15 1 -0.06 0.18 0.01 -0.14 0.37 0.02 -0.16 0.42 0.02 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 -- 403.145551027.544631037.42012 X 0.06508 0.57350 0.81661 Y 0.81444 -0.50338 0.28861 Z 0.57659 0.64630 -0.49985 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21485 0.08429 0.08349 Rotational constants (GHZ): 4.47665 1.75636 1.73964 Zero-point vibrational energy 426580.4 (Joules/Mol) 101.95517 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.01 221.25 303.83 409.14 410.66 (Kelvin) 471.68 506.62 544.11 599.43 626.58 637.71 820.76 1072.81 1287.46 1311.55 1385.81 1424.98 1450.53 1550.58 1639.19 1639.91 1758.36 1811.75 1864.03 1917.87 2007.50 2091.40 2093.04 2122.89 2136.07 2151.24 2152.13 2161.61 2185.62 2187.56 2204.71 3430.89 4441.43 4444.58 4445.41 4454.80 4523.97 4588.17 4592.22 4593.21 4598.40 4600.22 4605.87 Zero-point correction= 0.162476 (Hartree/Particle) Thermal correction to Energy= 0.170708 Thermal correction to Enthalpy= 0.171652 Thermal correction to Gibbs Free Energy= 0.130630 Sum of electronic and zero-point Energies= -306.231284 Sum of electronic and thermal Energies= -306.223052 Sum of electronic and thermal Enthalpies= -306.222108 Sum of electronic and thermal Free Energies= -306.263129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.121 30.278 86.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.343 24.317 19.092 Vibration 1 0.602 1.955 3.622 Vibration 2 0.619 1.898 2.625 Vibration 3 0.643 1.824 2.034 Vibration 4 0.683 1.703 1.507 Vibration 5 0.683 1.701 1.501 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.748 1.517 1.046 Vibration 9 0.780 1.434 0.904 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 0.820895D-60 -60.085712 -138.352466 Total V=0 0.444487D+15 14.647859 33.727941 Vib (Bot) 0.902232D-73 -73.044682 -168.191596 Vib (Bot) 1 0.224019D+01 0.350284 0.806559 Vib (Bot) 2 0.131712D+01 0.119624 0.275444 Vib (Bot) 3 0.940099D+00 -0.026826 -0.061770 Vib (Bot) 4 0.674534D+00 -0.170996 -0.393733 Vib (Bot) 5 0.671661D+00 -0.172850 -0.398001 Vib (Bot) 6 0.570704D+00 -0.243589 -0.560885 Vib (Bot) 7 0.523244D+00 -0.281296 -0.647708 Vib (Bot) 8 0.478707D+00 -0.319930 -0.736667 Vib (Bot) 9 0.422539D+00 -0.374133 -0.861473 Vib (Bot) 10 0.398373D+00 -0.399711 -0.920367 Vib (Bot) 11 0.389020D+00 -0.410028 -0.944124 Vib (Bot) 12 0.269673D+00 -0.569162 -1.310544 Vib (V=0) 0.488528D+02 1.688889 3.888811 Vib (V=0) 1 0.279531D+01 0.446429 1.027942 Vib (V=0) 2 0.190883D+01 0.280767 0.646489 Vib (V=0) 3 0.156479D+01 0.194457 0.447754 Vib (V=0) 4 0.133964D+01 0.126988 0.292401 Vib (V=0) 5 0.133733D+01 0.126240 0.290678 Vib (V=0) 6 0.125875D+01 0.099940 0.230120 Vib (V=0) 7 0.122373D+01 0.087685 0.201903 Vib (V=0) 8 0.119221D+01 0.076354 0.175812 Vib (V=0) 9 0.115463D+01 0.062443 0.143779 Vib (V=0) 10 0.113930D+01 0.056637 0.130411 Vib (V=0) 11 0.113351D+01 0.054426 0.125320 Vib (V=0) 12 0.106809D+01 0.028607 0.065870 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234669D+06 5.370455 12.365930 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000098 -0.000000843 -0.000000418 2 1 0.000000252 0.000000521 0.000000600 3 1 -0.000000183 0.000000583 0.000000500 4 1 0.000000141 0.000000253 0.000000216 5 6 0.000000087 0.000000051 -0.000000287 6 1 0.000000096 -0.000000077 -0.000000332 7 1 -0.000000262 -0.000000295 0.000000165 8 6 0.000000935 0.000000268 0.000001302 9 1 0.000000066 -0.000000381 -0.000000129 10 1 0.000000583 -0.000000306 0.000000184 11 1 0.000000619 -0.000000094 -0.000000228 12 6 -0.000000690 -0.000000484 0.000000200 13 1 0.000000361 -0.000000148 -0.000000200 14 1 -0.000000377 0.000000155 -0.000000326 15 1 0.000000168 0.000000021 0.000000356 16 7 -0.000000150 0.000000120 -0.000000884 17 6 -0.000001847 -0.000000259 -0.000001944 18 7 0.000000101 0.000000914 0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001763 RMS 0.000000311 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 --- 0.00173 0.00378 0.00385 0.00536 0.04762 Eigenvalues --- 0.04800 0.04843 0.04845 0.04912 0.04923 Eigenvalues --- 0.05085 0.05119 0.05273 0.05439 0.05654 Eigenvalues --- 0.06704 0.08005 0.12447 0.12488 0.12625 Eigenvalues --- 0.13692 0.13930 0.14451 0.16709 0.16912 Eigenvalues --- 0.17307 0.18161 0.18185 0.19654 0.19874 Eigenvalues --- 0.23003 0.28595 0.28743 0.29202 0.32428 Eigenvalues --- 0.34154 0.34449 0.35042 0.35130 0.35164 Eigenvalues --- 0.35222 0.35267 0.35377 0.35664 0.35687 Eigenvalues --- 0.35785 0.37167 1.27469 Angle between quadratic step and forces= 75.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R4 2.86090 0.00000 0.00000 0.00000 0.00000 2.86090 R5 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R6 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R7 2.88438 0.00000 0.00000 0.00000 0.00000 2.88438 R8 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85651 0.00000 0.00000 0.00001 0.00001 2.85652 R13 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R16 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A2 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A3 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A4 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A5 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A6 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A7 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A8 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A9 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A10 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A11 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A12 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A13 1.91884 0.00000 0.00000 0.00000 0.00000 1.91885 A14 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A15 1.90364 0.00000 0.00000 0.00000 0.00000 1.90364 A16 1.91885 0.00000 0.00000 0.00000 0.00000 1.91886 A17 1.89291 0.00000 0.00000 0.00000 0.00000 1.89291 A18 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A19 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A20 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A21 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A22 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A23 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A24 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A25 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A26 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A27 1.91368 0.00000 0.00000 0.00000 0.00000 1.91368 A28 1.88441 0.00000 0.00000 0.00000 0.00000 1.88441 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A31 3.12407 0.00000 0.00000 0.00001 0.00001 3.12408 A32 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D1 3.12446 0.00000 0.00000 -0.00001 -0.00001 3.12445 D2 1.05522 0.00000 0.00000 -0.00001 -0.00001 1.05520 D3 -1.04191 0.00000 0.00000 -0.00001 -0.00001 -1.04193 D4 -1.06498 0.00000 0.00000 -0.00001 -0.00001 -1.06499 D5 -3.13422 0.00000 0.00000 -0.00001 -0.00001 -3.13423 D6 1.05184 0.00000 0.00000 -0.00001 -0.00001 1.05182 D7 1.03553 0.00000 0.00000 -0.00001 -0.00001 1.03552 D8 -1.03371 0.00000 0.00000 -0.00001 -0.00001 -1.03372 D9 -3.13084 0.00000 0.00000 -0.00001 -0.00001 -3.13085 D10 -3.10823 0.00000 0.00000 0.00000 0.00000 -3.10823 D11 -1.02269 0.00000 0.00000 0.00000 0.00000 -1.02269 D12 1.06292 0.00000 0.00000 0.00000 0.00000 1.06292 D13 -1.06295 0.00000 0.00000 0.00000 0.00000 -1.06295 D14 1.02259 0.00000 0.00000 0.00000 0.00000 1.02259 D15 3.10820 0.00000 0.00000 0.00000 0.00000 3.10820 D16 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D17 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D18 -1.05602 0.00000 0.00000 0.00000 0.00000 -1.05603 D19 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D20 1.05211 0.00000 0.00000 0.00000 0.00000 1.05211 D21 -1.04016 0.00000 0.00000 0.00000 0.00000 -1.04016 D22 -1.04929 0.00000 0.00000 0.00000 0.00000 -1.04929 D23 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D24 1.04940 0.00000 0.00000 0.00000 0.00000 1.04941 D25 1.04027 0.00000 0.00000 0.00000 0.00000 1.04027 D26 -1.05195 0.00000 0.00000 0.00000 0.00000 -1.05195 D27 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D28 3.13065 0.00000 0.00000 0.00001 0.00001 3.13066 D29 -1.03573 0.00000 0.00000 0.00001 0.00001 -1.03572 D30 1.03355 0.00000 0.00000 0.00001 0.00001 1.03356 D31 -1.05207 0.00000 0.00000 0.00001 0.00001 -1.05206 D32 1.06474 0.00000 0.00000 0.00001 0.00001 1.06475 D33 3.13402 0.00000 0.00000 0.00001 0.00001 3.13403 D34 1.04169 0.00000 0.00000 0.00001 0.00001 1.04170 D35 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D36 -1.05541 0.00000 0.00000 0.00001 0.00001 -1.05540 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000021 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.922478D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5263 -DE/DX = 0.0 ! ! R8 R(5,17) 1.4599 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0989 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.2851 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2842 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0303 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.8529 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.7307 -DE/DX = 0.0 ! ! A8 A(6,5,16) 107.7748 -DE/DX = 0.0 ! ! A9 A(6,5,17) 110.3638 -DE/DX = 0.0 ! ! A10 A(7,5,16) 107.7729 -DE/DX = 0.0 ! ! A11 A(7,5,17) 110.3656 -DE/DX = 0.0 ! ! A12 A(16,5,17) 111.7258 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.9417 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.3243 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.0705 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.9422 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.4558 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.0692 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2832 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0992 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8532 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2437 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0282 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.2866 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1024 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.4961 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6458 -DE/DX = 0.0 ! ! A28 A(5,16,8) 107.9685 -DE/DX = 0.0 ! ! A29 A(5,16,12) 110.1032 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.4988 -DE/DX = 0.0 ! ! A31 L(5,17,18,3,-1) 178.9962 -DE/DX = 0.0 ! ! A32 L(5,17,18,3,-2) 179.4328 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.0185 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 60.4594 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -59.6971 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -61.0186 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -179.5777 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 60.2658 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 59.3316 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -59.2275 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -179.384 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -178.0883 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.5956 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 60.9008 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -60.9025 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.5902 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 178.0867 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 60.5051 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 179.9978 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -60.5057 -DE/DX = 0.0 ! ! D19 D(9,8,16,1) -179.8431 -DE/DX = 0.0 ! ! D20 D(9,8,16,5) 60.2813 -DE/DX = 0.0 ! ! D21 D(9,8,16,12) -59.5968 -DE/DX = 0.0 ! ! D22 D(10,8,16,1) -60.1199 -DE/DX = 0.0 ! ! D23 D(10,8,16,5) -179.9954 -DE/DX = 0.0 ! ! D24 D(10,8,16,12) 60.1264 -DE/DX = 0.0 ! ! D25 D(11,8,16,1) 59.6033 -DE/DX = 0.0 ! ! D26 D(11,8,16,5) -60.2723 -DE/DX = 0.0 ! ! D27 D(11,8,16,12) 179.8496 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 179.3729 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -59.3432 -DE/DX = 0.0 ! ! D30 D(13,12,16,8) 59.218 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -60.2791 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 61.0048 -DE/DX = 0.0 ! ! D33 D(14,12,16,8) 179.5661 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) 59.6845 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -179.0316 -DE/DX = 0.0 ! ! 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SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 24 minutes 21.3 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:43:45 2014.