Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86798/Gau-30302.inp" -scrdir="/home/scan-user-1/run/86798/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30303. 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 28-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6385739.cx1b/rwf ------------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt=vtight ------------------------------------------------------------------ 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Me3NCH2CN Frequency ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.586 -0.88691 1.23743 H 1.41766 -1.59076 1.21616 H 0.65637 -0.25026 2.11994 H -0.36235 -1.42357 1.23344 C 1.97482 0.73932 0. H 2.79156 0.01794 0. H 2.02686 1.36004 -0.89495 H 2.02686 1.36004 0.89494 C 0.58599 -0.88691 -1.23742 H -0.36235 -1.42357 -1.23343 H 0.65636 -0.25027 -2.11994 H 1.41766 -1.59076 -1.21615 C -0.46838 1.00181 0. H -0.35392 1.62853 -0.88878 H -0.35392 1.62854 0.88877 C -1.7768 0.35428 0. N -2.80555 -0.18086 0. N 0.6669 -0.01849 0. 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) 1.0905 estimate D2E/DX2 ! ! R3 R(1,4) 1.0897 estimate D2E/DX2 ! ! R4 R(1,18) 1.5139 estimate D2E/DX2 ! ! R5 R(5,6) 1.0897 estimate D2E/DX2 ! ! R6 R(5,7) 1.0904 estimate D2E/DX2 ! ! R7 R(5,8) 1.0904 estimate D2E/DX2 ! ! R8 R(5,18) 1.5116 estimate D2E/DX2 ! ! R9 R(9,10) 1.0897 estimate D2E/DX2 ! ! R10 R(9,11) 1.0905 estimate D2E/DX2 ! ! R11 R(9,12) 1.0897 estimate D2E/DX2 ! ! R12 R(9,18) 1.5139 estimate D2E/DX2 ! ! R13 R(13,14) 1.0935 estimate D2E/DX2 ! ! R14 R(13,15) 1.0935 estimate D2E/DX2 ! ! R15 R(13,16) 1.4599 estimate D2E/DX2 ! ! R16 R(13,18) 1.5264 estimate D2E/DX2 ! ! R17 R(16,17) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0987 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2447 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.2859 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2834 estimate D2E/DX2 ! ! A5 A(3,1,18) 108.8537 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.0277 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.9427 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.9427 estimate D2E/DX2 ! ! A9 A(6,5,18) 108.4596 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.3227 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.0682 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.0681 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.2834 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.2448 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.0277 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0986 estimate D2E/DX2 ! ! A17 A(11,9,18) 108.8537 estimate D2E/DX2 ! ! A18 A(12,9,18) 108.286 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.7324 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.3661 estimate D2E/DX2 ! ! A21 A(14,13,18) 107.7732 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.366 estimate D2E/DX2 ! ! A23 A(15,13,18) 107.7731 estimate D2E/DX2 ! ! A24 A(16,13,18) 111.7229 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.5007 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.645 estimate D2E/DX2 ! ! A27 A(1,18,13) 110.1017 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.5007 estimate D2E/DX2 ! ! A29 A(5,18,13) 107.9651 estimate D2E/DX2 ! ! A30 A(9,18,13) 110.1017 estimate D2E/DX2 ! ! A31 L(13,16,17,4,-1) 178.9921 estimate D2E/DX2 ! ! A32 L(13,16,17,4,-2) 180.5676 estimate D2E/DX2 ! ! D1 D(2,1,18,5) -60.46 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 59.7011 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -179.0173 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 59.2276 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 179.3887 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -59.3297 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 179.5759 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -60.263 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 61.0186 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 60.1246 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.1246 estimate D2E/DX2 ! ! D12 D(6,5,18,13) -180.0 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.8498 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.6006 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.2748 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -59.6006 estimate D2E/DX2 ! ! D17 D(8,5,18,9) -179.8498 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 60.2748 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 60.2631 estimate D2E/DX2 ! ! D20 D(10,9,18,5) -179.5759 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -61.0186 estimate D2E/DX2 ! ! D22 D(11,9,18,1) -179.3887 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -59.2276 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.3297 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -59.7011 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 60.4599 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.0172 estimate D2E/DX2 ! ! D28 D(14,13,18,1) 178.0893 estimate D2E/DX2 ! ! D29 D(14,13,18,5) 58.5935 estimate D2E/DX2 ! ! D30 D(14,13,18,9) -60.9023 estimate D2E/DX2 ! ! D31 D(15,13,18,1) 60.9022 estimate D2E/DX2 ! ! D32 D(15,13,18,5) -58.5936 estimate D2E/DX2 ! ! D33 D(15,13,18,9) -178.0894 estimate D2E/DX2 ! ! D34 D(16,13,18,1) -60.5042 estimate D2E/DX2 ! ! D35 D(16,13,18,5) -180.0 estimate D2E/DX2 ! ! D36 D(16,13,18,9) 60.5042 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 0.585995 -0.886908 1.237427 2 1 0 1.417659 -1.590755 1.216157 3 1 0 0.656365 -0.250263 2.119939 4 1 0 -0.362349 -1.423567 1.233435 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 -0.000001 7 1 0 2.026860 1.360038 -0.894948 8 1 0 2.026860 1.360041 0.894942 9 6 0 0.585994 -0.886913 -1.237423 10 1 0 -0.362350 -1.423572 -1.233429 11 1 0 0.656364 -0.250271 -2.119938 12 1 0 1.417658 -1.590759 -1.216152 13 6 0 -0.468375 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888776 15 1 0 -0.353915 1.628536 0.888771 16 6 0 -1.776802 0.354282 0.000000 17 7 0 -2.805550 -0.180855 0.000000 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090457 1.786983 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470762 2.686766 2.685467 3.414935 0.000000 6 H 2.685978 2.440190 3.020782 3.680547 1.089705 7 H 3.416414 3.679004 3.682509 4.241084 1.090380 8 H 2.691128 3.030099 2.443758 3.683934 1.090380 9 C 2.474850 2.684607 3.417917 2.700461 2.470762 10 H 2.700462 3.032631 3.695878 2.466864 3.414935 11 H 3.417917 3.675051 4.239877 3.695877 2.685466 12 H 2.684608 2.432309 3.675051 3.032632 2.686765 13 C 2.492022 3.428928 2.706819 2.723059 2.457250 14 H 3.425145 4.234742 3.688212 3.717414 2.646433 15 H 2.707850 3.689104 2.462991 3.071514 2.646433 16 C 2.941868 3.932784 3.283278 2.585109 3.771324 17 N 3.678629 4.615447 4.060026 3.005815 4.868122 18 N 1.513909 2.124780 2.132597 2.134234 1.511594 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789890 0.000000 9 C 2.685978 2.691129 3.416413 0.000000 10 H 3.680547 3.683935 4.241083 1.089667 0.000000 11 H 3.020781 2.443758 3.682508 1.090458 1.788941 12 H 2.440190 3.030099 3.679003 1.089732 1.787926 13 C 3.405166 2.674968 2.674968 2.492022 2.723059 14 H 3.643890 2.395876 2.986944 2.707850 3.071515 15 H 3.643890 2.986944 2.395875 3.425144 3.717414 16 C 4.580724 4.034888 4.034887 2.941868 2.585109 17 N 5.600636 5.150482 5.150482 3.678628 3.005814 18 N 2.124969 2.133252 2.133252 1.513908 2.134234 11 12 13 14 15 11 H 0.000000 12 H 1.786982 0.000000 13 C 2.706819 3.428928 0.000000 14 H 2.462992 3.689104 1.093528 0.000000 15 H 3.688212 4.234741 1.093529 1.777547 0.000000 16 C 3.283279 3.932783 1.459887 2.106714 2.106714 17 N 4.060025 4.615446 2.619366 3.174006 3.174008 18 N 2.132597 2.124780 1.526388 2.131825 2.131824 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471971 3.476244 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585995 -0.886908 1.237427 2 1 0 1.417659 -1.590755 1.216157 3 1 0 0.656365 -0.250263 2.119939 4 1 0 -0.362349 -1.423567 1.233435 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 -0.000001 7 1 0 2.026860 1.360038 -0.894948 8 1 0 2.026860 1.360041 0.894942 9 6 0 0.585994 -0.886913 -1.237423 10 1 0 -0.362350 -1.423572 -1.233429 11 1 0 0.656364 -0.250271 -2.119938 12 1 0 1.417658 -1.590759 -1.216152 13 6 0 -0.468375 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888776 15 1 0 -0.353915 1.628536 0.888771 16 6 0 -1.776802 0.354282 0.000000 17 7 0 -2.805550 -0.180855 0.000000 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765800 1.7564348 1.7396894 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058996072 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0099 ********************************************************************** 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 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953240 0.389953 0.388590 0.387882 -0.043509 -0.003011 2 H 0.389953 0.490776 -0.022774 -0.020524 -0.002941 0.002966 3 H 0.388590 -0.022774 0.497749 -0.021642 -0.002727 -0.000379 4 H 0.387882 -0.020524 -0.021642 0.469173 0.003515 -0.000007 5 C -0.043509 -0.002941 -0.002727 0.003515 4.926306 0.391931 6 H -0.003011 0.002966 -0.000379 -0.000007 0.391931 0.488266 7 H 0.003738 0.000032 0.000011 -0.000174 0.389359 -0.022245 8 H -0.002931 -0.000404 0.003106 0.000025 0.389359 -0.022245 9 C -0.044244 -0.003285 0.003663 -0.002683 -0.043509 -0.003011 10 H -0.002683 -0.000364 0.000029 0.002661 0.003515 -0.000007 11 H 0.003663 0.000030 -0.000188 0.000029 -0.002727 -0.000379 12 H -0.003285 0.003275 0.000030 -0.000364 -0.002941 0.002966 13 C -0.042348 0.003877 -0.001305 -0.006126 -0.045880 0.003615 14 H 0.003578 -0.000144 0.000016 0.000103 -0.002246 -0.000018 15 H -0.002918 -0.000047 0.003119 -0.000257 -0.002246 -0.000018 16 C -0.005725 0.000176 -0.001204 0.009685 0.004182 -0.000216 17 N -0.001584 0.000025 -0.000019 0.002227 -0.000043 0.000000 18 N 0.229814 -0.028147 -0.029743 -0.027984 0.234965 -0.028042 7 8 9 10 11 12 1 C 0.003738 -0.002931 -0.044244 -0.002683 0.003663 -0.003285 2 H 0.000032 -0.000404 -0.003285 -0.000364 0.000030 0.003275 3 H 0.000011 0.003106 0.003663 0.000029 -0.000188 0.000030 4 H -0.000174 0.000025 -0.002683 0.002661 0.000029 -0.000364 5 C 0.389359 0.389359 -0.043509 0.003515 -0.002727 -0.002941 6 H -0.022245 -0.022245 -0.003011 -0.000007 -0.000379 0.002966 7 H 0.495960 -0.023096 -0.002931 0.000025 0.003106 -0.000404 8 H -0.023096 0.495960 0.003738 -0.000174 0.000011 0.000032 9 C -0.002931 0.003738 4.953241 0.387882 0.388589 0.389953 10 H 0.000025 -0.000174 0.387882 0.469173 -0.021642 -0.020524 11 H 0.003106 0.000011 0.388589 -0.021642 0.497750 -0.022774 12 H -0.000404 0.000032 0.389953 -0.020524 -0.022774 0.490776 13 C -0.003098 -0.003098 -0.042348 -0.006126 -0.001305 0.003877 14 H 0.003455 -0.000471 -0.002918 -0.000257 0.003119 -0.000047 15 H -0.000471 0.003455 0.003578 0.000103 0.000016 -0.000144 16 C 0.000126 0.000126 -0.005725 0.009685 -0.001204 0.000176 17 N 0.000001 0.000001 -0.001584 0.002227 -0.000019 0.000025 18 N -0.028731 -0.028731 0.229814 -0.027984 -0.029743 -0.028147 13 14 15 16 17 18 1 C -0.042348 0.003578 -0.002918 -0.005725 -0.001584 0.229814 2 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028147 3 H -0.001305 0.000016 0.003119 -0.001204 -0.000019 -0.029743 4 H -0.006126 0.000103 -0.000257 0.009685 0.002227 -0.027984 5 C -0.045880 -0.002246 -0.002246 0.004182 -0.000043 0.234965 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028042 7 H -0.003098 0.003455 -0.000471 0.000126 0.000001 -0.028731 8 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028731 9 C -0.042348 -0.002918 0.003578 -0.005725 -0.001584 0.229814 10 H -0.006126 -0.000257 0.000103 0.009685 0.002227 -0.027984 11 H -0.001305 0.003119 0.000016 -0.001204 -0.000019 -0.029743 12 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028147 13 C 5.056412 0.386244 0.386243 0.258834 -0.080165 0.221243 14 H 0.386244 0.471655 -0.020931 -0.029257 -0.000374 -0.031022 15 H 0.386243 -0.020931 0.471656 -0.029257 -0.000374 -0.031022 16 C 0.258834 -0.029257 -0.029257 4.680690 0.792323 -0.037547 17 N -0.080165 -0.000374 -0.000374 0.792323 6.682902 -0.001096 18 N 0.221243 -0.031022 -0.031022 -0.037547 -0.001096 6.853249 Mulliken charges: 1 1 C -0.208219 2 H 0.187521 3 H 0.183668 4 H 0.204461 5 C -0.194360 6 H 0.189832 7 H 0.185336 8 H 0.185336 9 C -0.208219 10 H 0.204461 11 H 0.183667 12 H 0.187521 13 C -0.088546 14 H 0.219515 15 H 0.219514 16 C 0.354131 17 N -0.394474 18 N -0.411143 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366143 9 C 0.367430 13 C 0.350483 16 C 0.354131 17 N -0.394474 18 N -0.411143 Electronic spatial extent (au): = 802.2016 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0478 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5353 XXY= 5.1574 XXZ= 0.0000 XZZ= 5.7463 YZZ= -0.9984 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2146 YYYY= -189.5971 ZZZZ= -178.0659 XXXY= -9.8145 XXXZ= 0.0000 YYYX= -3.1013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.8887 XXZZ= -134.7301 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058996072D+02 E-N=-1.330070770955D+03 KE= 3.033943400826D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000693 -0.000000103 -0.000000626 2 1 -0.000000358 -0.000000377 0.000000034 3 1 0.000000019 0.000000154 0.000000364 4 1 -0.000000288 0.000000364 0.000000036 5 6 0.000000510 -0.000000790 0.000000082 6 1 -0.000000104 -0.000000652 0.000000018 7 1 0.000000332 -0.000000487 -0.000000048 8 1 0.000000412 -0.000000496 -0.000000005 9 6 -0.000000825 0.000000411 -0.000000017 10 1 -0.000000268 0.000000376 0.000000011 11 1 -0.000000099 -0.000000082 -0.000000027 12 1 -0.000000075 -0.000000705 0.000000089 13 6 0.000000152 0.000000531 0.000000741 14 1 0.000000643 0.000000471 -0.000000355 15 1 0.000000528 0.000000190 -0.000000202 16 6 -0.000000301 0.000000494 -0.000000124 17 7 0.000000077 0.000001151 0.000000052 18 7 0.000000339 -0.000000451 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001151 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000130 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 --- 0.04744 0.04872 0.04872 0.04903 0.05521 Eigenvalues --- 0.05785 0.05814 0.05814 0.05869 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 0.29760 0.30961 0.30961 0.31191 Eigenvalues --- 0.34408 0.34408 0.34760 0.34760 0.34769 Eigenvalues --- 0.34769 0.34844 0.34844 0.34847 0.34851 Eigenvalues --- 0.34851 0.36978 1.28050 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000160 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 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88445 0.00000 0.00000 0.00000 0.00000 2.88446 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A2 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A3 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A4 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A5 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A6 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A9 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A10 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A11 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A18 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A19 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A20 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A21 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A23 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A26 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.05523 0.00000 0.00000 0.00000 0.00000 -1.05523 D2 1.04198 0.00000 0.00000 0.00000 0.00000 1.04198 D3 -3.12444 0.00000 0.00000 0.00000 0.00000 -3.12444 D4 1.03372 0.00000 0.00000 0.00000 0.00000 1.03371 D5 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D6 -1.03550 0.00000 0.00000 0.00000 0.00000 -1.03550 D7 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D8 -1.05179 0.00000 0.00000 0.00000 0.00000 -1.05179 D9 1.06498 0.00000 0.00000 0.00000 0.00000 1.06497 D10 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D11 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D14 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D15 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D16 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D17 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D18 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05179 0.00000 0.00000 0.00000 0.00000 1.05179 D20 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D21 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D22 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D23 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03371 D24 1.03550 0.00000 0.00000 0.00000 0.00000 1.03550 D25 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D26 1.05523 0.00000 0.00000 0.00000 0.00000 1.05523 D27 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D28 3.10824 0.00000 0.00000 0.00000 0.00000 3.10824 D29 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D30 -1.06295 0.00000 0.00000 0.00000 0.00000 -1.06294 D31 1.06294 0.00000 0.00000 0.00000 0.00000 1.06294 D32 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D33 -3.10825 0.00000 0.00000 0.00000 0.00000 -3.10824 D34 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.746389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585995 -0.886908 1.237426 2 1 0 1.417658 -1.590756 1.216155 3 1 0 0.656368 -0.250263 2.119939 4 1 0 -0.362349 -1.423565 1.233436 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 -0.000001 7 1 0 2.026859 1.360038 -0.894948 8 1 0 2.026859 1.360041 0.894942 9 6 0 0.585995 -0.886913 -1.237423 10 1 0 -0.362350 -1.423570 -1.233431 11 1 0 0.656367 -0.250271 -2.119938 12 1 0 1.417658 -1.590761 -1.216150 13 6 0 -0.468376 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888777 15 1 0 -0.353916 1.628536 0.888770 16 6 0 -1.776803 0.354282 0.000000 17 7 0 -2.805552 -0.180855 0.000002 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090458 1.786984 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470761 2.686766 2.685465 3.414934 0.000000 6 H 2.685977 2.440191 3.020779 3.680547 1.089705 7 H 3.416412 3.679003 3.682507 4.241082 1.090380 8 H 2.691127 3.030100 2.443756 3.683933 1.090380 9 C 2.474850 2.684606 3.417917 2.700463 2.470761 10 H 2.700463 3.032631 3.695879 2.466867 3.414934 11 H 3.417917 3.675049 4.239877 3.695879 2.685465 12 H 2.684606 2.432305 3.675049 3.032631 2.686766 13 C 2.492022 3.428929 2.706821 2.723058 2.457251 14 H 3.425145 4.234742 3.688214 3.717413 2.646434 15 H 2.707851 3.689106 2.462994 3.071513 2.646434 16 C 2.941869 3.932784 3.283282 2.585108 3.771325 17 N 3.678630 4.615447 4.060029 3.005816 4.868123 18 N 1.513908 2.124780 2.132597 2.134234 1.511594 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789890 0.000000 9 C 2.685977 2.691127 3.416412 0.000000 10 H 3.680547 3.683933 4.241082 1.089667 0.000000 11 H 3.020779 2.443756 3.682507 1.090458 1.788941 12 H 2.440191 3.030100 3.679003 1.089733 1.787926 13 C 3.405167 2.674968 2.674968 2.492022 2.723058 14 H 3.643891 2.395875 2.986944 2.707850 3.071512 15 H 3.643891 2.986944 2.395875 3.425145 3.717413 16 C 4.580725 4.034888 4.034888 2.941869 2.585108 17 N 5.600638 5.150483 5.150483 3.678631 3.005817 18 N 2.124969 2.133251 2.133251 1.513908 2.134233 11 12 13 14 15 11 H 0.000000 12 H 1.786983 0.000000 13 C 2.706821 3.428929 0.000000 14 H 2.462993 3.689106 1.093529 0.000000 15 H 3.688214 4.234742 1.093529 1.777547 0.000000 16 C 3.283282 3.932785 1.459888 2.106715 2.106715 17 N 4.060031 4.615448 2.619367 3.174008 3.174007 18 N 2.132597 2.124780 1.526388 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471972 3.476245 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585996 -0.886908 1.237426 2 1 0 1.417659 -1.590756 1.216155 3 1 0 0.656368 -0.250263 2.119939 4 1 0 -0.362349 -1.423566 1.233436 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017939 -0.000001 7 1 0 2.026859 1.360038 -0.894948 8 1 0 2.026859 1.360041 0.894942 9 6 0 0.585995 -0.886913 -1.237423 10 1 0 -0.362349 -1.423570 -1.233431 11 1 0 0.656368 -0.250271 -2.119939 12 1 0 1.417659 -1.590760 -1.216150 13 6 0 -0.468376 1.001808 -0.000002 14 1 0 -0.353917 1.628533 -0.888777 15 1 0 -0.353916 1.628536 0.888770 16 6 0 -1.776803 0.354281 0.000000 17 7 0 -2.805551 -0.180855 0.000002 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765813 1.7564336 1.7396883 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058645062 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000340 0.000000049 -0.000000179 2 1 -0.000000504 -0.000000309 0.000000054 3 1 -0.000000068 -0.000000075 0.000000030 4 1 -0.000000464 0.000000243 0.000000021 5 6 0.000000194 -0.000000468 -0.000000021 6 1 -0.000000012 -0.000000756 0.000000003 7 1 0.000000470 -0.000000486 0.000000011 8 1 0.000000464 -0.000000493 -0.000000008 9 6 -0.000000316 0.000000067 0.000000084 10 1 -0.000000472 0.000000216 -0.000000011 11 1 -0.000000079 -0.000000066 -0.000000004 12 1 -0.000000528 -0.000000314 -0.000000021 13 6 0.000000365 0.000000385 -0.000000039 14 1 0.000000540 0.000000292 -0.000000043 15 1 0.000000535 0.000000252 0.000000025 16 6 0.000000135 0.000000718 0.000000090 17 7 -0.000000111 0.000001025 -0.000000054 18 7 0.000000190 -0.000000280 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001025 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000029 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.38D-12 DEPred=-2.75D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.25D-05 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00255 0.04562 Eigenvalues --- 0.04742 0.04862 0.04901 0.05185 0.05609 Eigenvalues --- 0.05795 0.05807 0.05840 0.05855 0.05880 Eigenvalues --- 0.05946 0.06362 0.14258 0.14514 0.15476 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16845 Eigenvalues --- 0.22583 0.27116 0.30375 0.30966 0.31197 Eigenvalues --- 0.33458 0.34436 0.34651 0.34760 0.34769 Eigenvalues --- 0.34769 0.34809 0.34844 0.34847 0.34851 Eigenvalues --- 0.35592 0.36837 1.28466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.12086948D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.90827 0.09173 Iteration 1 RMS(Cart)= 0.00000175 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 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A2 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A3 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A4 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A5 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A6 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A9 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A10 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A11 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A18 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A19 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A20 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A21 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A23 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A26 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.05523 0.00000 0.00000 0.00000 0.00000 -1.05523 D2 1.04198 0.00000 0.00000 0.00000 0.00000 1.04198 D3 -3.12444 0.00000 0.00000 0.00000 0.00000 -3.12444 D4 1.03371 0.00000 0.00000 0.00000 0.00000 1.03372 D5 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D6 -1.03550 0.00000 0.00000 0.00000 0.00000 -1.03550 D7 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D8 -1.05179 0.00000 0.00000 0.00000 0.00000 -1.05179 D9 1.06497 0.00000 0.00000 0.00000 0.00000 1.06497 D10 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D11 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D14 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D15 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D16 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D17 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D18 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05179 0.00000 0.00000 0.00000 0.00000 1.05179 D20 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D21 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D22 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D23 -1.03371 0.00000 0.00000 0.00000 0.00000 -1.03372 D24 1.03550 0.00000 0.00000 0.00000 0.00000 1.03550 D25 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D26 1.05523 0.00000 0.00000 0.00000 0.00000 1.05523 D27 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D28 3.10824 0.00000 0.00000 0.00000 0.00000 3.10824 D29 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D30 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06295 D31 1.06294 0.00000 0.00000 0.00000 0.00000 1.06294 D32 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D33 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10825 D34 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.627181D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585996 -0.886908 1.237427 2 1 0 1.417660 -1.590755 1.216157 3 1 0 0.656367 -0.250263 2.119939 4 1 0 -0.362348 -1.423566 1.233436 5 6 0 1.974815 0.739318 -0.000002 6 1 0 2.791557 0.017938 -0.000001 7 1 0 2.026859 1.360037 -0.894948 8 1 0 2.026860 1.360041 0.894942 9 6 0 0.585994 -0.886913 -1.237423 10 1 0 -0.362350 -1.423571 -1.233429 11 1 0 0.656364 -0.250271 -2.119938 12 1 0 1.417658 -1.590760 -1.216151 13 6 0 -0.468376 1.001808 -0.000001 14 1 0 -0.353915 1.628534 -0.888775 15 1 0 -0.353916 1.628535 0.888772 16 6 0 -1.776803 0.354282 -0.000001 17 7 0 -2.805551 -0.180855 -0.000003 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090458 1.786983 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470762 2.686765 2.685466 3.414934 0.000000 6 H 2.685978 2.440190 3.020781 3.680547 1.089705 7 H 3.416412 3.679003 3.682508 4.241083 1.090380 8 H 2.691127 3.030099 2.443757 3.683933 1.090380 9 C 2.474850 2.684607 3.417917 2.700462 2.470762 10 H 2.700462 3.032631 3.695878 2.466865 3.414934 11 H 3.417917 3.675051 4.239877 3.695878 2.685466 12 H 2.684607 2.432308 3.675051 3.032632 2.686765 13 C 2.492022 3.428929 2.706820 2.723059 2.457251 14 H 3.425144 4.234742 3.688212 3.717414 2.646433 15 H 2.707849 3.689105 2.462991 3.071513 2.646435 16 C 2.941870 3.932785 3.283282 2.585110 3.771325 17 N 3.678632 4.615450 4.060031 3.005819 4.868123 18 N 1.513908 2.124780 2.132597 2.134234 1.511594 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789890 0.000000 9 C 2.685978 2.691127 3.416412 0.000000 10 H 3.680546 3.683933 4.241083 1.089667 0.000000 11 H 3.020781 2.443757 3.682508 1.090458 1.788941 12 H 2.440190 3.030099 3.679003 1.089733 1.787926 13 C 3.405167 2.674968 2.674968 2.492022 2.723059 14 H 3.643890 2.395874 2.986942 2.707851 3.071515 15 H 3.643892 2.986945 2.395877 3.425144 3.717413 16 C 4.580725 4.034888 4.034889 2.941867 2.585108 17 N 5.600638 5.150482 5.150484 3.678628 3.005814 18 N 2.124969 2.133251 2.133251 1.513908 2.134233 11 12 13 14 15 11 H 0.000000 12 H 1.786983 0.000000 13 C 2.706820 3.428929 0.000000 14 H 2.462993 3.689106 1.093529 0.000000 15 H 3.688213 4.234742 1.093529 1.777547 0.000000 16 C 3.283278 3.932784 1.459888 2.106715 2.106715 17 N 4.060025 4.615447 2.619367 3.174007 3.174008 18 N 2.132597 2.124780 1.526389 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471972 3.476245 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585996 -0.886908 1.237427 2 1 0 1.417660 -1.590755 1.216157 3 1 0 0.656367 -0.250263 2.119940 4 1 0 -0.362348 -1.423567 1.233436 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 -0.000001 7 1 0 2.026859 1.360038 -0.894948 8 1 0 2.026860 1.360041 0.894942 9 6 0 0.585994 -0.886913 -1.237422 10 1 0 -0.362350 -1.423571 -1.233428 11 1 0 0.656364 -0.250271 -2.119938 12 1 0 1.417659 -1.590760 -1.216151 13 6 0 -0.468376 1.001808 -0.000001 14 1 0 -0.353915 1.628534 -0.888775 15 1 0 -0.353917 1.628535 0.888773 16 6 0 -1.776803 0.354281 -0.000001 17 7 0 -2.805551 -0.180855 -0.000002 18 7 0 0.666900 -0.018491 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765815 1.7564338 1.7396884 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058681701 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000245 -0.000000015 0.000000088 2 1 -0.000000521 -0.000000311 -0.000000003 3 1 -0.000000069 -0.000000109 -0.000000064 4 1 -0.000000474 0.000000271 -0.000000010 5 6 0.000000273 -0.000000405 -0.000000017 6 1 0.000000032 -0.000000790 0.000000002 7 1 0.000000457 -0.000000519 0.000000011 8 1 0.000000440 -0.000000513 0.000000002 9 6 -0.000000194 -0.000000127 -0.000000054 10 1 -0.000000462 0.000000265 -0.000000002 11 1 -0.000000059 -0.000000065 0.000000022 12 1 -0.000000570 -0.000000258 -0.000000003 13 6 0.000000145 0.000000416 -0.000000078 14 1 0.000000517 0.000000185 0.000000083 15 1 0.000000561 0.000000235 -0.000000005 16 6 0.000000302 0.000000781 -0.000000036 17 7 -0.000000059 0.000001063 0.000000033 18 7 -0.000000075 -0.000000104 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001063 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000032 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00230 0.00230 0.00236 0.00255 0.04579 Eigenvalues --- 0.04714 0.04870 0.04902 0.05403 0.05599 Eigenvalues --- 0.05708 0.05807 0.05828 0.05852 0.05874 Eigenvalues --- 0.05916 0.06351 0.14154 0.14552 0.15413 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16829 Eigenvalues --- 0.22434 0.26982 0.30708 0.30998 0.31276 Eigenvalues --- 0.34300 0.34543 0.34734 0.34768 0.34769 Eigenvalues --- 0.34799 0.34821 0.34847 0.34851 0.34900 Eigenvalues --- 0.35812 0.39243 1.28447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.82651298D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.49135 0.46218 0.04647 Iteration 1 RMS(Cart)= 0.00000140 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 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A2 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A3 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A4 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A5 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A6 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A9 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A10 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A11 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A18 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A19 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A20 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A21 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A23 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A26 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.05523 0.00000 0.00000 0.00000 0.00000 -1.05523 D2 1.04198 0.00000 0.00000 0.00000 0.00000 1.04198 D3 -3.12444 0.00000 0.00000 0.00000 0.00000 -3.12444 D4 1.03372 0.00000 0.00000 0.00000 0.00000 1.03372 D5 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D6 -1.03550 0.00000 0.00000 0.00000 0.00000 -1.03550 D7 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D8 -1.05179 0.00000 0.00000 0.00000 0.00000 -1.05179 D9 1.06497 0.00000 0.00000 0.00000 0.00000 1.06497 D10 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D11 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D14 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D15 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D16 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D17 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D18 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05179 0.00000 0.00000 0.00000 0.00000 1.05179 D20 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D21 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D22 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D23 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03372 D24 1.03550 0.00000 0.00000 0.00000 0.00000 1.03550 D25 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D26 1.05523 0.00000 0.00000 0.00000 0.00000 1.05523 D27 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D28 3.10824 0.00000 0.00000 0.00000 0.00000 3.10825 D29 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D30 -1.06295 0.00000 0.00000 0.00000 0.00000 -1.06294 D31 1.06294 0.00000 0.00000 0.00000 0.00000 1.06295 D32 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D33 -3.10825 0.00000 0.00000 0.00000 0.00000 -3.10824 D34 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.262273D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585995 -0.886908 1.237426 2 1 0 1.417659 -1.590756 1.216156 3 1 0 0.656367 -0.250263 2.119939 4 1 0 -0.362349 -1.423566 1.233436 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 0.000000 7 1 0 2.026859 1.360037 -0.894948 8 1 0 2.026859 1.360041 0.894942 9 6 0 0.585995 -0.886913 -1.237423 10 1 0 -0.362350 -1.423571 -1.233430 11 1 0 0.656366 -0.250271 -2.119938 12 1 0 1.417659 -1.590760 -1.216151 13 6 0 -0.468376 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888777 15 1 0 -0.353915 1.628536 0.888771 16 6 0 -1.776803 0.354282 0.000000 17 7 0 -2.805551 -0.180855 0.000001 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090458 1.786983 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470762 2.686766 2.685466 3.414934 0.000000 6 H 2.685978 2.440190 3.020780 3.680547 1.089705 7 H 3.416412 3.679004 3.682507 4.241083 1.090380 8 H 2.691127 3.030100 2.443757 3.683933 1.090380 9 C 2.474850 2.684607 3.417917 2.700462 2.470762 10 H 2.700462 3.032631 3.695879 2.466866 3.414934 11 H 3.417917 3.675050 4.239877 3.695879 2.685466 12 H 2.684607 2.432307 3.675050 3.032632 2.686765 13 C 2.492022 3.428929 2.706820 2.723059 2.457251 14 H 3.425145 4.234742 3.688213 3.717413 2.646434 15 H 2.707850 3.689105 2.462993 3.071513 2.646434 16 C 2.941868 3.932784 3.283280 2.585108 3.771325 17 N 3.678630 4.615447 4.060028 3.005815 4.868123 18 N 1.513908 2.124780 2.132597 2.134234 1.511594 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789890 0.000000 9 C 2.685978 2.691127 3.416412 0.000000 10 H 3.680547 3.683933 4.241083 1.089667 0.000000 11 H 3.020781 2.443757 3.682507 1.090458 1.788941 12 H 2.440190 3.030099 3.679003 1.089733 1.787926 13 C 3.405167 2.674968 2.674968 2.492022 2.723059 14 H 3.643891 2.395876 2.986944 2.707850 3.071513 15 H 3.643891 2.986944 2.395875 3.425145 3.717414 16 C 4.580725 4.034888 4.034888 2.941869 2.585109 17 N 5.600637 5.150483 5.150483 3.678630 3.005816 18 N 2.124969 2.133251 2.133252 1.513908 2.134234 11 12 13 14 15 11 H 0.000000 12 H 1.786983 0.000000 13 C 2.706820 3.428929 0.000000 14 H 2.462992 3.689105 1.093529 0.000000 15 H 3.688213 4.234742 1.093529 1.777547 0.000000 16 C 3.283281 3.932785 1.459888 2.106715 2.106715 17 N 4.060029 4.615448 2.619367 3.174008 3.174008 18 N 2.132597 2.124780 1.526389 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471972 3.476245 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585995 -0.886908 1.237426 2 1 0 1.417659 -1.590756 1.216156 3 1 0 0.656367 -0.250263 2.119939 4 1 0 -0.362349 -1.423566 1.233435 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 0.000000 7 1 0 2.026859 1.360038 -0.894948 8 1 0 2.026859 1.360041 0.894942 9 6 0 0.585995 -0.886912 -1.237423 10 1 0 -0.362349 -1.423571 -1.233430 11 1 0 0.656366 -0.250271 -2.119939 12 1 0 1.417659 -1.590760 -1.216151 13 6 0 -0.468376 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888777 15 1 0 -0.353916 1.628536 0.888770 16 6 0 -1.776803 0.354281 0.000000 17 7 0 -2.805551 -0.180855 0.000001 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765812 1.7564339 1.7396885 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058708388 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 2 cycles NFock= 2 Conv=0.20D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000269 -0.000000050 0.000000050 2 1 -0.000000507 -0.000000308 -0.000000005 3 1 -0.000000072 -0.000000075 -0.000000023 4 1 -0.000000450 0.000000272 -0.000000005 5 6 0.000000295 -0.000000447 -0.000000005 6 1 0.000000020 -0.000000773 -0.000000001 7 1 0.000000443 -0.000000514 0.000000002 8 1 0.000000444 -0.000000517 -0.000000001 9 6 -0.000000255 -0.000000073 -0.000000049 10 1 -0.000000462 0.000000269 0.000000009 11 1 -0.000000068 -0.000000065 0.000000016 12 1 -0.000000530 -0.000000294 0.000000004 13 6 0.000000185 0.000000382 -0.000000033 14 1 0.000000543 0.000000225 0.000000040 15 1 0.000000549 0.000000242 -0.000000006 16 6 0.000000210 0.000000755 -0.000000025 17 7 -0.000000045 0.000001067 0.000000011 18 7 -0.000000032 -0.000000098 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001067 RMS 0.000000331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000017 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 Trust test= 0.00D+00 RLast= 7.47D-06 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00263 0.04588 Eigenvalues --- 0.04733 0.04869 0.04906 0.05401 0.05572 Eigenvalues --- 0.05697 0.05807 0.05827 0.05850 0.05874 Eigenvalues --- 0.05912 0.06342 0.14279 0.14526 0.15280 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16131 0.16759 Eigenvalues --- 0.22433 0.26566 0.30821 0.30999 0.31337 Eigenvalues --- 0.34283 0.34554 0.34719 0.34768 0.34769 Eigenvalues --- 0.34800 0.34820 0.34847 0.34850 0.34913 Eigenvalues --- 0.35745 0.40408 1.28409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.91411142D-14. DidBck=T Rises=F RFO-DIIS coefs: 0.50681 0.21274 0.25247 0.02798 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A2 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A3 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A4 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A5 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A6 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A9 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A10 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A11 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A18 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A19 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A20 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A21 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A23 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A26 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.05523 0.00000 0.00000 0.00000 0.00000 -1.05523 D2 1.04198 0.00000 0.00000 0.00000 0.00000 1.04198 D3 -3.12444 0.00000 0.00000 0.00000 0.00000 -3.12444 D4 1.03372 0.00000 0.00000 0.00000 0.00000 1.03372 D5 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D6 -1.03550 0.00000 0.00000 0.00000 0.00000 -1.03550 D7 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D8 -1.05179 0.00000 0.00000 0.00000 0.00000 -1.05179 D9 1.06497 0.00000 0.00000 0.00000 0.00000 1.06497 D10 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D11 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D14 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D15 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D16 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D17 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D18 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05179 0.00000 0.00000 0.00000 0.00000 1.05179 D20 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D21 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D22 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D23 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03372 D24 1.03550 0.00000 0.00000 0.00000 0.00000 1.03550 D25 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D26 1.05523 0.00000 0.00000 0.00000 0.00000 1.05523 D27 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D28 3.10825 0.00000 0.00000 0.00000 0.00000 3.10824 D29 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D30 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06294 D31 1.06295 0.00000 0.00000 0.00000 0.00000 1.06294 D32 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D33 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10825 D34 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-5.318157D-14 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) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2447 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.286 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2834 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8537 -DE/DX = 0.0 ! ! A6 A(4,1,18) 109.0277 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.9427 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9427 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.4596 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3227 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.0681 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0681 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2834 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.2447 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0277 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0986 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.8537 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.286 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7324 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3661 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7731 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3661 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7731 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7229 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.5007 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.645 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1017 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.5007 -DE/DX = 0.0 ! ! A29 A(5,18,13) 107.9651 -DE/DX = 0.0 ! ! A30 A(9,18,13) 110.1017 -DE/DX = 0.0 ! ! A31 L(13,16,17,4,-1) 178.9921 -DE/DX = 0.0 ! ! A32 L(13,16,17,4,-2) 180.5676 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -60.4601 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 59.701 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -179.0174 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 59.2275 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 179.3886 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -59.3298 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 179.5758 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -60.2631 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 61.0185 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 60.1246 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.1246 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.8498 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.6006 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -60.2748 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -59.6006 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) -179.8499 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 60.2747 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 60.2631 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) -179.5758 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -61.0185 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.3886 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.2275 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 59.3298 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -59.701 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.46 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.0173 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) 178.0893 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 58.5936 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -60.9022 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) 60.9023 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) -58.5935 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) -178.0893 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) -60.5042 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) 60.5042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585995 -0.886908 1.237426 2 1 0 1.417659 -1.590756 1.216156 3 1 0 0.656367 -0.250263 2.119939 4 1 0 -0.362349 -1.423566 1.233436 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 0.000000 7 1 0 2.026859 1.360037 -0.894948 8 1 0 2.026859 1.360041 0.894942 9 6 0 0.585995 -0.886913 -1.237423 10 1 0 -0.362350 -1.423571 -1.233430 11 1 0 0.656366 -0.250271 -2.119938 12 1 0 1.417659 -1.590760 -1.216151 13 6 0 -0.468376 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888777 15 1 0 -0.353915 1.628536 0.888771 16 6 0 -1.776803 0.354282 0.000000 17 7 0 -2.805551 -0.180855 0.000001 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090458 1.786983 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470762 2.686766 2.685466 3.414934 0.000000 6 H 2.685978 2.440190 3.020780 3.680547 1.089705 7 H 3.416412 3.679004 3.682507 4.241083 1.090380 8 H 2.691127 3.030100 2.443757 3.683933 1.090380 9 C 2.474850 2.684607 3.417917 2.700462 2.470762 10 H 2.700462 3.032631 3.695879 2.466866 3.414934 11 H 3.417917 3.675050 4.239877 3.695879 2.685466 12 H 2.684607 2.432307 3.675050 3.032632 2.686765 13 C 2.492022 3.428929 2.706820 2.723059 2.457251 14 H 3.425145 4.234742 3.688213 3.717413 2.646434 15 H 2.707850 3.689105 2.462993 3.071513 2.646434 16 C 2.941868 3.932784 3.283280 2.585108 3.771325 17 N 3.678630 4.615447 4.060028 3.005815 4.868123 18 N 1.513908 2.124780 2.132597 2.134234 1.511594 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789890 0.000000 9 C 2.685978 2.691127 3.416412 0.000000 10 H 3.680547 3.683933 4.241083 1.089667 0.000000 11 H 3.020781 2.443757 3.682507 1.090458 1.788941 12 H 2.440190 3.030099 3.679003 1.089733 1.787926 13 C 3.405167 2.674968 2.674968 2.492022 2.723059 14 H 3.643891 2.395876 2.986944 2.707850 3.071513 15 H 3.643891 2.986944 2.395875 3.425145 3.717414 16 C 4.580725 4.034888 4.034888 2.941869 2.585109 17 N 5.600637 5.150483 5.150483 3.678630 3.005816 18 N 2.124969 2.133251 2.133252 1.513908 2.134234 11 12 13 14 15 11 H 0.000000 12 H 1.786983 0.000000 13 C 2.706820 3.428929 0.000000 14 H 2.462992 3.689105 1.093529 0.000000 15 H 3.688213 4.234742 1.093529 1.777547 0.000000 16 C 3.283281 3.932785 1.459888 2.106715 2.106715 17 N 4.060029 4.615448 2.619367 3.174008 3.174008 18 N 2.132597 2.124780 1.526389 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471972 3.476245 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585995 -0.886908 1.237426 2 1 0 1.417659 -1.590756 1.216156 3 1 0 0.656367 -0.250263 2.119939 4 1 0 -0.362349 -1.423566 1.233435 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 0.000000 7 1 0 2.026859 1.360038 -0.894948 8 1 0 2.026859 1.360041 0.894942 9 6 0 0.585995 -0.886912 -1.237423 10 1 0 -0.362349 -1.423571 -1.233430 11 1 0 0.656366 -0.250271 -2.119939 12 1 0 1.417659 -1.590760 -1.216151 13 6 0 -0.468376 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888777 15 1 0 -0.353916 1.628536 0.888770 16 6 0 -1.776803 0.354281 0.000000 17 7 0 -2.805551 -0.180855 0.000001 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765812 1.7564339 1.7396885 ********************************************************************** 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 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60937 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953241 0.389953 0.388589 0.387882 -0.043510 -0.003011 2 H 0.389953 0.490777 -0.022774 -0.020524 -0.002941 0.002966 3 H 0.388589 -0.022774 0.497749 -0.021642 -0.002727 -0.000379 4 H 0.387882 -0.020524 -0.021642 0.469173 0.003515 -0.000007 5 C -0.043510 -0.002941 -0.002727 0.003515 4.926306 0.391931 6 H -0.003011 0.002966 -0.000379 -0.000007 0.391931 0.488265 7 H 0.003738 0.000032 0.000011 -0.000174 0.389359 -0.022245 8 H -0.002932 -0.000404 0.003106 0.000025 0.389359 -0.022245 9 C -0.044244 -0.003285 0.003663 -0.002683 -0.043510 -0.003011 10 H -0.002683 -0.000364 0.000029 0.002661 0.003515 -0.000007 11 H 0.003663 0.000030 -0.000188 0.000029 -0.002727 -0.000379 12 H -0.003285 0.003275 0.000030 -0.000364 -0.002941 0.002966 13 C -0.042348 0.003877 -0.001305 -0.006126 -0.045880 0.003615 14 H 0.003578 -0.000144 0.000016 0.000103 -0.002246 -0.000018 15 H -0.002918 -0.000047 0.003119 -0.000257 -0.002246 -0.000018 16 C -0.005725 0.000176 -0.001204 0.009685 0.004182 -0.000216 17 N -0.001584 0.000025 -0.000019 0.002227 -0.000043 0.000000 18 N 0.229814 -0.028147 -0.029743 -0.027984 0.234965 -0.028042 7 8 9 10 11 12 1 C 0.003738 -0.002932 -0.044244 -0.002683 0.003663 -0.003285 2 H 0.000032 -0.000404 -0.003285 -0.000364 0.000030 0.003275 3 H 0.000011 0.003106 0.003663 0.000029 -0.000188 0.000030 4 H -0.000174 0.000025 -0.002683 0.002661 0.000029 -0.000364 5 C 0.389359 0.389359 -0.043510 0.003515 -0.002727 -0.002941 6 H -0.022245 -0.022245 -0.003011 -0.000007 -0.000379 0.002966 7 H 0.495960 -0.023096 -0.002932 0.000025 0.003106 -0.000404 8 H -0.023096 0.495960 0.003738 -0.000174 0.000011 0.000032 9 C -0.002932 0.003738 4.953241 0.387882 0.388589 0.389953 10 H 0.000025 -0.000174 0.387882 0.469173 -0.021642 -0.020524 11 H 0.003106 0.000011 0.388589 -0.021642 0.497749 -0.022774 12 H -0.000404 0.000032 0.389953 -0.020524 -0.022774 0.490777 13 C -0.003098 -0.003098 -0.042348 -0.006126 -0.001305 0.003877 14 H 0.003455 -0.000471 -0.002918 -0.000257 0.003119 -0.000047 15 H -0.000471 0.003455 0.003578 0.000103 0.000016 -0.000144 16 C 0.000126 0.000126 -0.005725 0.009685 -0.001204 0.000176 17 N 0.000001 0.000001 -0.001584 0.002227 -0.000019 0.000025 18 N -0.028731 -0.028731 0.229814 -0.027984 -0.029743 -0.028147 13 14 15 16 17 18 1 C -0.042348 0.003578 -0.002918 -0.005725 -0.001584 0.229814 2 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028147 3 H -0.001305 0.000016 0.003119 -0.001204 -0.000019 -0.029743 4 H -0.006126 0.000103 -0.000257 0.009685 0.002227 -0.027984 5 C -0.045880 -0.002246 -0.002246 0.004182 -0.000043 0.234965 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028042 7 H -0.003098 0.003455 -0.000471 0.000126 0.000001 -0.028731 8 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028731 9 C -0.042348 -0.002918 0.003578 -0.005725 -0.001584 0.229814 10 H -0.006126 -0.000257 0.000103 0.009685 0.002227 -0.027984 11 H -0.001305 0.003119 0.000016 -0.001204 -0.000019 -0.029743 12 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028147 13 C 5.056411 0.386243 0.386243 0.258834 -0.080165 0.221242 14 H 0.386243 0.471656 -0.020931 -0.029257 -0.000374 -0.031022 15 H 0.386243 -0.020931 0.471656 -0.029257 -0.000374 -0.031022 16 C 0.258834 -0.029257 -0.029257 4.680690 0.792323 -0.037546 17 N -0.080165 -0.000374 -0.000374 0.792323 6.682903 -0.001096 18 N 0.221242 -0.031022 -0.031022 -0.037546 -0.001096 6.853250 Mulliken charges: 1 1 C -0.208219 2 H 0.187521 3 H 0.183667 4 H 0.204461 5 C -0.194360 6 H 0.189832 7 H 0.185336 8 H 0.185336 9 C -0.208218 10 H 0.204461 11 H 0.183667 12 H 0.187521 13 C -0.088546 14 H 0.219515 15 H 0.219515 16 C 0.354132 17 N -0.394474 18 N -0.411144 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366143 9 C 0.367430 13 C 0.350483 16 C 0.354132 17 N -0.394474 18 N -0.411144 Electronic spatial extent (au): = 802.2018 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0478 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5353 XXY= 5.1574 XXZ= 0.0000 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2151 YYYY= -189.5970 ZZZZ= -178.0659 XXXY= -9.8145 XXXZ= 0.0001 YYYX= -3.1013 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -126.8888 XXZZ= -134.7302 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058708388D+02 E-N=-1.330070716470D+03 KE= 3.033943391170D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28 -Jan-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine o pt=vtight\\Me3NCH2CN Frequency\\1,1\C,0.5859949143,-0.8869080068,1.237 4262917\H,1.4176585481,-1.5907558523,1.2161561769\H,0.6563668975,-0.25 02630304,2.1199390158\H,-0.3623493557,-1.4235659445,1.2334355267\C,1.9 748151763,0.7393185847,-0.0000017211\H,2.7915571377,0.0179379519,-0.00 00002587\H,2.0268593915,1.3600373882,-0.8949479951\H,2.0268594736,1.36 00411149,0.8949419578\C,0.585994511,-0.8869125169,-1.2374232923\H,-0.3 623495003,-1.4235708746,-1.233429995\H,0.6563656309,-0.2502707774,-2.1 199383948\H,1.4176585109,-1.590759923,-1.2161511311\C,-0.4683756673,1. 0018081214,-0.0000016809\H,-0.3539162925,1.6285328136,-0.8887767208\H, -0.3539154694,1.6285364587,0.8887706143\C,-1.7768029546,0.354281599,0. 0000002387\N,-2.8055512073,-0.180854819,0.0000014852\N,0.6669002553,-0 .0184912874,-0.0000001172\\Version=ES64L-G09RevD.01\State=1-A\HF=-306. 3937638\RMSD=1.970e-09\RMSF=3.310e-07\Dipole=2.232674,0.3977021,-0.000 0015\Quadrupole=-3.3499944,2.0267332,1.3232612,-1.3784477,0.0000034,-0 .0000008\PG=C01 [X(C5H11N2)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 6 minutes 10.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 14:30:22 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=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=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=2,98=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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Me3NCH2CN Frequency ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5859949143,-0.8869080068,1.2374262917 H,0,1.4176585481,-1.5907558523,1.2161561769 H,0,0.6563668975,-0.2502630304,2.1199390158 H,0,-0.3623493557,-1.4235659445,1.2334355267 C,0,1.9748151763,0.7393185847,-0.0000017211 H,0,2.7915571377,0.0179379519,-0.0000002587 H,0,2.0268593915,1.3600373882,-0.8949479951 H,0,2.0268594736,1.3600411149,0.8949419578 C,0,0.585994511,-0.8869125169,-1.2374232923 H,0,-0.3623495003,-1.4235708746,-1.233429995 H,0,0.6563656309,-0.2502707774,-2.1199383948 H,0,1.4176585109,-1.590759923,-1.2161511311 C,0,-0.4683756673,1.0018081214,-0.0000016809 H,0,-0.3539162925,1.6285328136,-0.8887767208 H,0,-0.3539154694,1.6285364587,0.8887706143 C,0,-1.7768029546,0.354281599,0.0000002387 N,0,-2.8055512073,-0.180854819,0.0000014852 N,0,0.6669002553,-0.0184912874,-0.0000001172 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) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5139 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(5,18) 1.5116 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,18) 1.5139 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.4599 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.5264 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0986 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2447 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 108.286 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2834 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 108.8537 calculate D2E/DX2 analytically ! ! A6 A(4,1,18) 109.0277 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.9427 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.9427 calculate D2E/DX2 analytically ! ! A9 A(6,5,18) 108.4596 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.3227 calculate D2E/DX2 analytically ! ! A11 A(7,5,18) 109.0681 calculate D2E/DX2 analytically ! ! A12 A(8,5,18) 109.0681 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.2834 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.2447 calculate D2E/DX2 analytically ! ! A15 A(10,9,18) 109.0277 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0986 calculate D2E/DX2 analytically ! ! A17 A(11,9,18) 108.8537 calculate D2E/DX2 analytically ! ! A18 A(12,9,18) 108.286 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 108.7324 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.3661 calculate D2E/DX2 analytically ! ! A21 A(14,13,18) 107.7731 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.3661 calculate D2E/DX2 analytically ! ! A23 A(15,13,18) 107.7731 calculate D2E/DX2 analytically ! ! A24 A(16,13,18) 111.7229 calculate D2E/DX2 analytically ! ! A25 A(1,18,5) 109.5007 calculate D2E/DX2 analytically ! ! A26 A(1,18,9) 109.645 calculate D2E/DX2 analytically ! ! A27 A(1,18,13) 110.1017 calculate D2E/DX2 analytically ! ! A28 A(5,18,9) 109.5007 calculate D2E/DX2 analytically ! ! A29 A(5,18,13) 107.9651 calculate D2E/DX2 analytically ! ! A30 A(9,18,13) 110.1017 calculate D2E/DX2 analytically ! ! A31 L(13,16,17,4,-1) 178.9921 calculate D2E/DX2 analytically ! ! A32 L(13,16,17,4,-2) 180.5676 calculate D2E/DX2 analytically ! ! D1 D(2,1,18,5) -60.4601 calculate D2E/DX2 analytically ! ! D2 D(2,1,18,9) 59.701 calculate D2E/DX2 analytically ! ! D3 D(2,1,18,13) -179.0174 calculate D2E/DX2 analytically ! ! D4 D(3,1,18,5) 59.2275 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,9) 179.3886 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,13) -59.3298 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,5) 179.5758 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,9) -60.2631 calculate D2E/DX2 analytically ! ! D9 D(4,1,18,13) 61.0185 calculate D2E/DX2 analytically ! ! D10 D(6,5,18,1) 60.1246 calculate D2E/DX2 analytically ! ! D11 D(6,5,18,9) -60.1246 calculate D2E/DX2 analytically ! ! D12 D(6,5,18,13) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,18,1) 179.8498 calculate D2E/DX2 analytically ! ! D14 D(7,5,18,9) 59.6006 calculate D2E/DX2 analytically ! ! D15 D(7,5,18,13) -60.2748 calculate D2E/DX2 analytically ! ! D16 D(8,5,18,1) -59.6006 calculate D2E/DX2 analytically ! ! D17 D(8,5,18,9) -179.8499 calculate D2E/DX2 analytically ! ! D18 D(8,5,18,13) 60.2747 calculate D2E/DX2 analytically ! ! D19 D(10,9,18,1) 60.2631 calculate D2E/DX2 analytically ! ! D20 D(10,9,18,5) -179.5758 calculate D2E/DX2 analytically ! ! D21 D(10,9,18,13) -61.0185 calculate D2E/DX2 analytically ! ! D22 D(11,9,18,1) -179.3886 calculate D2E/DX2 analytically ! ! D23 D(11,9,18,5) -59.2275 calculate D2E/DX2 analytically ! ! D24 D(11,9,18,13) 59.3298 calculate D2E/DX2 analytically ! ! D25 D(12,9,18,1) -59.701 calculate D2E/DX2 analytically ! ! D26 D(12,9,18,5) 60.46 calculate D2E/DX2 analytically ! ! D27 D(12,9,18,13) 179.0173 calculate D2E/DX2 analytically ! ! D28 D(14,13,18,1) 178.0893 calculate D2E/DX2 analytically ! ! D29 D(14,13,18,5) 58.5936 calculate D2E/DX2 analytically ! ! D30 D(14,13,18,9) -60.9022 calculate D2E/DX2 analytically ! ! D31 D(15,13,18,1) 60.9023 calculate D2E/DX2 analytically ! ! D32 D(15,13,18,5) -58.5935 calculate D2E/DX2 analytically ! ! D33 D(15,13,18,9) -178.0893 calculate D2E/DX2 analytically ! ! D34 D(16,13,18,1) -60.5042 calculate D2E/DX2 analytically ! ! D35 D(16,13,18,5) -180.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,18,9) 60.5042 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 0.585995 -0.886908 1.237426 2 1 0 1.417659 -1.590756 1.216156 3 1 0 0.656367 -0.250263 2.119939 4 1 0 -0.362349 -1.423566 1.233436 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 0.000000 7 1 0 2.026859 1.360037 -0.894948 8 1 0 2.026859 1.360041 0.894942 9 6 0 0.585995 -0.886913 -1.237423 10 1 0 -0.362350 -1.423571 -1.233430 11 1 0 0.656366 -0.250271 -2.119938 12 1 0 1.417659 -1.590760 -1.216151 13 6 0 -0.468376 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888777 15 1 0 -0.353915 1.628536 0.888771 16 6 0 -1.776803 0.354282 0.000000 17 7 0 -2.805551 -0.180855 0.000001 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090458 1.786983 0.000000 4 H 1.089667 1.787926 1.788941 0.000000 5 C 2.470762 2.686766 2.685466 3.414934 0.000000 6 H 2.685978 2.440190 3.020780 3.680547 1.089705 7 H 3.416412 3.679004 3.682507 4.241083 1.090380 8 H 2.691127 3.030100 2.443757 3.683933 1.090380 9 C 2.474850 2.684607 3.417917 2.700462 2.470762 10 H 2.700462 3.032631 3.695879 2.466866 3.414934 11 H 3.417917 3.675050 4.239877 3.695879 2.685466 12 H 2.684607 2.432307 3.675050 3.032632 2.686765 13 C 2.492022 3.428929 2.706820 2.723059 2.457251 14 H 3.425145 4.234742 3.688213 3.717413 2.646434 15 H 2.707850 3.689105 2.462993 3.071513 2.646434 16 C 2.941868 3.932784 3.283280 2.585108 3.771325 17 N 3.678630 4.615447 4.060028 3.005815 4.868123 18 N 1.513908 2.124780 2.132597 2.134234 1.511594 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789890 0.000000 9 C 2.685978 2.691127 3.416412 0.000000 10 H 3.680547 3.683933 4.241083 1.089667 0.000000 11 H 3.020781 2.443757 3.682507 1.090458 1.788941 12 H 2.440190 3.030099 3.679003 1.089733 1.787926 13 C 3.405167 2.674968 2.674968 2.492022 2.723059 14 H 3.643891 2.395876 2.986944 2.707850 3.071513 15 H 3.643891 2.986944 2.395875 3.425145 3.717414 16 C 4.580725 4.034888 4.034888 2.941869 2.585109 17 N 5.600637 5.150483 5.150483 3.678630 3.005816 18 N 2.124969 2.133251 2.133252 1.513908 2.134234 11 12 13 14 15 11 H 0.000000 12 H 1.786983 0.000000 13 C 2.706820 3.428929 0.000000 14 H 2.462992 3.689105 1.093529 0.000000 15 H 3.688213 4.234742 1.093529 1.777547 0.000000 16 C 3.283281 3.932785 1.459888 2.106715 2.106715 17 N 4.060029 4.615448 2.619367 3.174008 3.174008 18 N 2.132597 2.124780 1.526389 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471972 3.476245 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585995 -0.886908 1.237426 2 1 0 1.417659 -1.590756 1.216156 3 1 0 0.656367 -0.250263 2.119939 4 1 0 -0.362349 -1.423566 1.233435 5 6 0 1.974815 0.739319 -0.000002 6 1 0 2.791557 0.017938 0.000000 7 1 0 2.026859 1.360038 -0.894948 8 1 0 2.026859 1.360041 0.894942 9 6 0 0.585995 -0.886912 -1.237423 10 1 0 -0.362349 -1.423571 -1.233430 11 1 0 0.656366 -0.250271 -2.119939 12 1 0 1.417659 -1.590760 -1.216151 13 6 0 -0.468376 1.001808 -0.000002 14 1 0 -0.353916 1.628533 -0.888777 15 1 0 -0.353916 1.628536 0.888770 16 6 0 -1.776803 0.354281 0.000000 17 7 0 -2.805551 -0.180855 0.000001 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765812 1.7564339 1.7396885 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058708388 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 22 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.05D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 4.82D-13 1.59D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.65D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 296 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60937 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953241 0.389953 0.388589 0.387882 -0.043510 -0.003011 2 H 0.389953 0.490777 -0.022774 -0.020524 -0.002941 0.002966 3 H 0.388589 -0.022774 0.497749 -0.021642 -0.002727 -0.000379 4 H 0.387882 -0.020524 -0.021642 0.469173 0.003515 -0.000007 5 C -0.043510 -0.002941 -0.002727 0.003515 4.926306 0.391931 6 H -0.003011 0.002966 -0.000379 -0.000007 0.391931 0.488265 7 H 0.003738 0.000032 0.000011 -0.000174 0.389359 -0.022245 8 H -0.002932 -0.000404 0.003106 0.000025 0.389359 -0.022245 9 C -0.044244 -0.003285 0.003663 -0.002683 -0.043510 -0.003011 10 H -0.002683 -0.000364 0.000029 0.002661 0.003515 -0.000007 11 H 0.003663 0.000030 -0.000188 0.000029 -0.002727 -0.000379 12 H -0.003285 0.003275 0.000030 -0.000364 -0.002941 0.002966 13 C -0.042348 0.003877 -0.001305 -0.006126 -0.045880 0.003615 14 H 0.003578 -0.000144 0.000016 0.000103 -0.002246 -0.000018 15 H -0.002918 -0.000047 0.003119 -0.000257 -0.002246 -0.000018 16 C -0.005725 0.000176 -0.001204 0.009685 0.004182 -0.000216 17 N -0.001584 0.000025 -0.000019 0.002227 -0.000043 0.000000 18 N 0.229814 -0.028147 -0.029743 -0.027984 0.234965 -0.028042 7 8 9 10 11 12 1 C 0.003738 -0.002932 -0.044244 -0.002683 0.003663 -0.003285 2 H 0.000032 -0.000404 -0.003285 -0.000364 0.000030 0.003275 3 H 0.000011 0.003106 0.003663 0.000029 -0.000188 0.000030 4 H -0.000174 0.000025 -0.002683 0.002661 0.000029 -0.000364 5 C 0.389359 0.389359 -0.043510 0.003515 -0.002727 -0.002941 6 H -0.022245 -0.022245 -0.003011 -0.000007 -0.000379 0.002966 7 H 0.495960 -0.023096 -0.002932 0.000025 0.003106 -0.000404 8 H -0.023096 0.495960 0.003738 -0.000174 0.000011 0.000032 9 C -0.002932 0.003738 4.953241 0.387882 0.388589 0.389953 10 H 0.000025 -0.000174 0.387882 0.469173 -0.021642 -0.020524 11 H 0.003106 0.000011 0.388589 -0.021642 0.497749 -0.022774 12 H -0.000404 0.000032 0.389953 -0.020524 -0.022774 0.490777 13 C -0.003098 -0.003098 -0.042348 -0.006126 -0.001305 0.003877 14 H 0.003455 -0.000471 -0.002918 -0.000257 0.003119 -0.000047 15 H -0.000471 0.003455 0.003578 0.000103 0.000016 -0.000144 16 C 0.000126 0.000126 -0.005725 0.009685 -0.001204 0.000176 17 N 0.000001 0.000001 -0.001584 0.002227 -0.000019 0.000025 18 N -0.028731 -0.028731 0.229814 -0.027984 -0.029743 -0.028147 13 14 15 16 17 18 1 C -0.042348 0.003578 -0.002918 -0.005725 -0.001584 0.229814 2 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028147 3 H -0.001305 0.000016 0.003119 -0.001204 -0.000019 -0.029743 4 H -0.006126 0.000103 -0.000257 0.009685 0.002227 -0.027984 5 C -0.045880 -0.002246 -0.002246 0.004182 -0.000043 0.234965 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028042 7 H -0.003098 0.003455 -0.000471 0.000126 0.000001 -0.028731 8 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028731 9 C -0.042348 -0.002918 0.003578 -0.005725 -0.001584 0.229814 10 H -0.006126 -0.000257 0.000103 0.009685 0.002227 -0.027984 11 H -0.001305 0.003119 0.000016 -0.001204 -0.000019 -0.029743 12 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028147 13 C 5.056412 0.386243 0.386243 0.258834 -0.080165 0.221243 14 H 0.386243 0.471656 -0.020931 -0.029257 -0.000374 -0.031022 15 H 0.386243 -0.020931 0.471656 -0.029257 -0.000374 -0.031022 16 C 0.258834 -0.029257 -0.029257 4.680690 0.792323 -0.037546 17 N -0.080165 -0.000374 -0.000374 0.792323 6.682902 -0.001096 18 N 0.221243 -0.031022 -0.031022 -0.037546 -0.001096 6.853249 Mulliken charges: 1 1 C -0.208219 2 H 0.187521 3 H 0.183667 4 H 0.204461 5 C -0.194360 6 H 0.189832 7 H 0.185336 8 H 0.185336 9 C -0.208219 10 H 0.204461 11 H 0.183667 12 H 0.187521 13 C -0.088546 14 H 0.219515 15 H 0.219515 16 C 0.354131 17 N -0.394473 18 N -0.411143 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366143 9 C 0.367430 13 C 0.350483 16 C 0.354131 17 N -0.394473 18 N -0.411143 APT charges: 1 1 C 0.163488 2 H 0.059283 3 H 0.053179 4 H 0.072382 5 C 0.196355 6 H 0.057176 7 H 0.054113 8 H 0.054113 9 C 0.163488 10 H 0.072382 11 H 0.053179 12 H 0.059283 13 C 0.364633 14 H 0.057253 15 H 0.057253 16 C -0.058236 17 N -0.117205 18 N -0.362117 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348332 5 C 0.361756 9 C 0.348332 13 C 0.479138 16 C -0.058236 17 N -0.117205 18 N -0.362117 Electronic spatial extent (au): = 802.2018 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0478 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5353 XXY= 5.1574 XXZ= 0.0000 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2150 YYYY= -189.5970 ZZZZ= -178.0659 XXXY= -9.8145 XXXZ= 0.0001 YYYX= -3.1013 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -126.8888 XXZZ= -134.7302 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058708388D+02 E-N=-1.330070712961D+03 KE= 3.033943377704D+02 Exact polarizability: 70.476 4.180 54.501 0.000 0.000 52.335 Approx polarizability: 102.547 12.616 79.840 0.000 0.000 72.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6292 -0.0009 -0.0006 -0.0004 7.1476 9.6677 Low frequencies --- 91.7737 154.0282 210.9273 Diagonal vibrational polarizability: 6.5996928 7.1876535 21.2238695 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 -- 91.7685 154.0281 210.9269 Red. masses -- 3.0513 5.3775 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1555 8.5325 0.3910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 -0.07 0.19 -0.08 -0.01 -0.02 -0.01 -0.01 2 1 -0.08 0.07 0.08 0.29 0.04 -0.01 -0.21 -0.22 -0.17 3 1 -0.37 -0.01 -0.05 0.10 -0.08 0.00 0.28 -0.05 -0.01 4 1 -0.10 -0.10 -0.24 0.26 -0.21 -0.01 -0.16 0.23 0.12 5 6 0.00 0.00 0.12 -0.05 0.13 0.00 0.00 0.00 0.03 6 1 0.00 0.00 0.10 0.06 0.26 0.00 0.00 0.00 0.40 7 1 0.06 0.09 0.19 -0.15 0.14 0.00 0.17 -0.26 -0.15 8 1 -0.06 -0.09 0.19 -0.15 0.14 0.00 -0.17 0.26 -0.15 9 6 0.15 0.01 -0.07 0.19 -0.08 0.01 0.02 0.01 -0.01 10 1 0.10 0.10 -0.24 0.26 -0.21 0.01 0.16 -0.23 0.12 11 1 0.37 0.01 -0.05 0.10 -0.08 0.00 -0.28 0.05 -0.01 12 1 0.08 -0.07 0.08 0.29 0.04 0.01 0.21 0.22 -0.17 13 6 0.00 0.00 -0.19 -0.04 -0.17 0.00 0.00 0.00 -0.02 14 1 -0.04 -0.16 -0.31 -0.07 -0.16 0.00 0.02 0.01 0.00 15 1 0.04 0.16 -0.31 -0.07 -0.16 0.00 -0.02 -0.01 0.00 16 6 0.00 0.00 0.02 -0.08 -0.10 0.00 0.00 0.00 -0.03 17 7 0.00 0.00 0.26 -0.30 0.33 0.00 0.00 0.00 0.04 18 7 0.00 0.00 -0.05 0.06 -0.06 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 283.9943 285.2914 327.7523 Red. masses -- 1.0428 1.0464 2.9798 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0880 0.0614 0.7252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.16 0.08 2 1 0.15 0.16 0.11 -0.21 -0.25 -0.20 0.03 0.19 0.24 3 1 -0.24 0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 -0.01 4 1 0.11 -0.20 -0.14 -0.15 0.31 0.22 0.02 0.12 0.10 5 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.16 -0.17 0.00 6 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 -0.35 0.00 7 1 0.18 -0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 8 1 -0.18 0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 9 6 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.16 -0.08 10 1 -0.11 0.20 -0.14 -0.15 0.31 -0.22 0.02 0.12 -0.10 11 1 0.24 -0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 0.01 12 1 -0.15 -0.16 0.11 -0.21 -0.25 0.20 0.03 0.19 -0.24 13 6 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 14 1 -0.01 0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 15 1 0.01 -0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 16 6 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.02 -0.18 0.00 17 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 0.01 0.00 18 7 0.00 0.00 -0.01 0.01 0.01 0.00 0.03 0.04 0.00 7 8 9 A A A Frequencies -- 352.1266 378.2225 416.7170 Red. masses -- 2.8549 2.6800 3.5578 Frc consts -- 0.2086 0.2259 0.3640 IR Inten -- 0.0357 0.0473 0.3634 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.04 0.02 -0.05 0.00 0.02 0.16 -0.01 -0.01 2 1 0.31 0.09 -0.10 -0.04 0.02 0.09 0.27 0.11 -0.16 3 1 0.20 -0.06 0.03 -0.13 0.01 0.02 0.22 -0.03 0.00 4 1 0.28 -0.19 0.10 -0.04 -0.01 -0.05 0.24 -0.16 0.13 5 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.01 -0.16 0.00 6 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.13 -0.33 0.00 7 1 0.13 0.02 0.18 -0.10 0.01 -0.07 0.15 -0.18 0.00 8 1 -0.13 -0.02 0.18 0.10 -0.01 -0.07 0.15 -0.18 0.00 9 6 -0.19 0.04 0.02 0.05 0.00 0.02 0.16 -0.01 0.01 10 1 -0.28 0.19 0.10 0.04 0.01 -0.05 0.24 -0.16 -0.13 11 1 -0.20 0.06 0.03 0.13 -0.01 0.02 0.22 -0.03 0.00 12 1 -0.31 -0.09 -0.10 0.04 -0.02 0.09 0.27 0.11 0.16 13 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.12 0.11 0.00 14 1 0.12 -0.09 -0.18 0.22 0.38 0.41 -0.03 0.10 0.00 15 1 -0.12 0.09 -0.18 -0.22 -0.38 0.41 -0.03 0.10 0.00 16 6 0.00 0.00 -0.20 0.00 0.00 -0.31 -0.21 0.24 0.00 17 7 0.00 0.00 0.07 0.00 0.00 0.16 -0.04 -0.11 0.00 18 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.08 0.02 0.00 10 11 12 A A A Frequencies -- 435.4706 442.9585 570.7253 Red. masses -- 2.6562 2.2902 4.0957 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9268 0.0323 1.7434 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.18 0.03 0.15 -0.09 -0.05 -0.03 0.07 2 1 0.06 0.08 0.30 0.03 0.16 0.01 -0.15 -0.16 0.31 3 1 0.08 0.29 0.01 0.05 0.28 -0.18 -0.17 0.05 0.02 4 1 0.04 0.03 0.38 0.04 0.14 0.04 -0.14 0.13 -0.09 5 6 -0.17 -0.02 0.00 0.00 0.00 0.14 0.22 0.15 0.00 6 1 -0.06 0.11 0.00 0.00 0.00 0.24 0.32 0.26 0.00 7 1 -0.26 0.00 0.01 0.20 0.14 0.26 0.10 0.16 0.00 8 1 -0.26 0.00 -0.01 -0.20 -0.14 0.26 0.10 0.16 0.00 9 6 0.03 0.05 -0.18 -0.03 -0.15 -0.09 -0.05 -0.03 -0.07 10 1 0.04 0.03 -0.38 -0.04 -0.14 0.04 -0.14 0.13 0.09 11 1 0.08 0.29 -0.01 -0.05 -0.28 -0.18 -0.17 0.05 -0.02 12 1 0.06 0.08 -0.30 -0.03 -0.16 0.01 -0.15 -0.16 -0.31 13 6 0.06 -0.06 0.00 0.00 0.00 0.08 0.02 -0.11 0.00 14 1 0.14 -0.07 0.01 -0.05 0.25 0.25 0.11 -0.11 0.02 15 1 0.14 -0.07 -0.01 0.05 -0.25 0.25 0.11 -0.11 -0.02 16 6 0.02 0.08 0.00 0.00 0.00 0.03 -0.24 0.22 0.00 17 7 0.07 0.01 0.00 0.00 0.00 0.00 -0.09 -0.12 0.00 18 7 -0.05 -0.15 0.00 0.00 0.00 -0.15 0.19 -0.09 0.00 13 14 15 A A A Frequencies -- 745.7365 895.3732 911.6756 Red. masses -- 4.2057 3.2327 2.6634 Frc consts -- 1.3780 1.5269 1.3043 IR Inten -- 0.2547 28.0436 19.5089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 0.23 0.05 0.01 -0.05 -0.01 -0.13 0.14 2 1 0.03 -0.11 0.12 -0.08 -0.16 0.27 0.03 -0.07 0.16 3 1 0.02 -0.18 0.25 -0.09 0.10 -0.10 0.03 0.07 -0.01 4 1 0.00 -0.19 0.23 -0.05 0.20 -0.21 -0.02 -0.11 0.21 5 6 0.13 0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 -0.05 6 1 0.13 0.08 0.00 0.17 0.22 0.00 0.00 0.00 0.08 7 1 0.13 0.09 0.00 -0.32 -0.07 0.03 0.23 0.15 0.07 8 1 0.13 0.09 0.00 -0.32 -0.07 -0.03 -0.23 -0.15 0.07 9 6 -0.01 -0.16 -0.23 0.05 0.01 0.05 0.01 0.13 0.14 10 1 0.00 -0.19 -0.23 -0.05 0.20 0.21 0.02 0.11 0.21 11 1 0.02 -0.18 -0.25 -0.09 0.10 0.10 -0.03 -0.07 -0.01 12 1 0.03 -0.11 -0.12 -0.08 -0.16 -0.27 -0.03 0.07 0.16 13 6 -0.14 0.27 0.00 -0.06 0.25 0.00 0.00 0.00 -0.14 14 1 -0.22 0.25 -0.03 0.00 0.19 -0.04 -0.09 0.46 0.17 15 1 -0.22 0.25 0.03 0.00 0.19 0.04 0.09 -0.46 0.17 16 6 0.06 -0.10 0.00 -0.02 -0.07 0.00 0.00 0.00 0.07 17 7 0.00 0.03 0.00 -0.07 -0.02 0.00 0.00 0.00 -0.01 18 7 -0.03 0.05 0.00 0.23 -0.11 0.00 0.00 0.00 -0.21 16 17 18 A A A Frequencies -- 963.1948 990.3302 1008.2285 Red. masses -- 2.8951 2.9497 1.5834 Frc consts -- 1.5825 1.7045 0.9483 IR Inten -- 14.4387 20.3153 2.1674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.12 -0.04 0.01 -0.02 0.02 -0.06 0.02 2 1 0.06 0.12 0.02 0.09 0.16 -0.16 -0.03 -0.12 0.28 3 1 0.09 0.26 -0.30 0.10 0.05 -0.06 -0.06 0.18 -0.15 4 1 0.03 -0.10 0.28 0.05 -0.15 0.21 -0.06 0.09 0.05 5 6 0.18 0.04 0.00 0.06 0.02 0.00 0.00 0.00 -0.04 6 1 0.38 0.26 0.00 0.18 0.15 0.00 0.00 0.00 0.11 7 1 -0.11 0.07 0.00 -0.09 0.05 0.01 0.19 0.13 0.06 8 1 -0.11 0.07 0.00 -0.09 0.05 -0.01 -0.19 -0.13 0.06 9 6 -0.03 0.02 0.12 -0.04 0.01 0.02 -0.02 0.06 0.02 10 1 0.03 -0.10 -0.28 0.05 -0.15 -0.21 0.06 -0.09 0.05 11 1 0.09 0.26 0.30 0.10 0.05 0.06 0.06 -0.18 -0.15 12 1 0.06 0.12 -0.02 0.09 0.16 0.16 0.03 0.12 0.28 13 6 -0.17 0.04 0.00 0.28 0.16 0.00 0.00 0.00 0.16 14 1 -0.16 -0.01 -0.03 0.46 0.12 0.00 -0.12 -0.45 -0.17 15 1 -0.16 -0.01 0.03 0.46 0.12 0.00 0.12 0.45 -0.17 16 6 0.06 0.00 0.00 -0.07 -0.10 0.00 0.00 0.00 -0.08 17 7 0.07 0.04 0.00 -0.16 -0.08 0.00 0.00 0.00 0.01 18 7 -0.10 -0.22 0.00 -0.10 -0.04 0.00 0.00 0.00 -0.09 19 20 21 A A A Frequencies -- 1077.7289 1139.6123 1139.7448 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0154 IR Inten -- 0.0080 0.1503 1.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 0.08 -0.03 -0.03 0.03 -0.04 -0.04 2 1 0.10 0.11 0.09 -0.09 -0.25 0.39 -0.03 -0.12 0.27 3 1 0.11 0.26 -0.27 -0.17 0.14 -0.13 -0.07 0.17 -0.19 4 1 0.00 -0.12 0.36 -0.08 0.26 -0.16 -0.05 0.11 0.04 5 6 0.00 0.00 0.08 0.00 0.00 0.02 -0.04 0.11 0.00 6 1 0.00 0.00 -0.18 0.00 0.00 -0.04 -0.45 -0.35 0.00 7 1 -0.30 -0.23 -0.10 -0.07 -0.05 -0.02 0.36 -0.03 -0.08 8 1 0.30 0.23 -0.10 0.07 0.05 -0.02 0.36 -0.03 0.08 9 6 0.04 0.05 -0.04 -0.08 0.03 -0.03 0.03 -0.04 0.04 10 1 0.00 0.12 0.36 0.08 -0.26 -0.16 -0.05 0.11 -0.04 11 1 -0.11 -0.26 -0.27 0.17 -0.14 -0.13 -0.07 0.17 0.19 12 1 -0.10 -0.11 0.09 0.09 0.25 0.39 -0.03 -0.12 -0.27 13 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 14 1 0.00 -0.01 0.00 0.28 0.11 0.05 0.13 0.01 -0.01 15 1 0.00 0.01 0.00 -0.28 -0.11 0.05 0.13 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.02 0.00 17 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.04 0.00 22 23 24 A A A Frequencies -- 1221.9525 1259.4144 1295.7286 Red. masses -- 1.2963 1.8140 1.9422 Frc consts -- 1.1404 1.6952 1.9212 IR Inten -- 0.0166 1.1205 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 0.06 0.09 0.03 0.09 -0.05 -0.01 2 1 0.06 0.12 -0.02 -0.17 -0.17 -0.13 -0.05 -0.23 0.29 3 1 0.09 0.08 -0.11 -0.16 -0.27 0.32 -0.24 0.13 -0.12 4 1 0.01 -0.11 0.20 0.06 0.09 -0.35 -0.10 0.28 -0.08 5 6 0.00 0.00 -0.10 0.04 0.04 0.00 0.07 -0.07 0.00 6 1 0.00 0.00 0.19 -0.02 -0.04 0.00 0.28 0.17 0.00 7 1 0.28 0.24 0.08 0.02 -0.01 -0.03 -0.26 0.08 0.09 8 1 -0.28 -0.24 0.08 0.02 -0.01 0.03 -0.26 0.08 -0.09 9 6 0.05 0.01 -0.04 0.06 0.09 -0.03 0.09 -0.05 0.01 10 1 -0.01 0.11 0.20 0.06 0.09 0.35 -0.10 0.28 0.08 11 1 -0.09 -0.08 -0.11 -0.16 -0.27 -0.32 -0.24 0.13 0.12 12 1 -0.06 -0.12 -0.02 -0.17 -0.17 0.13 -0.05 -0.23 -0.29 13 6 0.00 0.00 -0.01 -0.05 0.04 0.00 0.04 -0.03 0.00 14 1 0.48 -0.06 0.02 0.23 -0.06 -0.02 -0.03 0.04 0.04 15 1 -0.48 0.06 0.02 0.23 -0.06 0.02 -0.03 0.04 -0.04 16 6 0.00 0.00 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 17 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.08 -0.11 -0.14 0.00 -0.17 0.12 0.00 25 26 27 A A A Frequencies -- 1332.9485 1394.9852 1453.8508 Red. masses -- 1.4947 1.3785 1.1411 Frc consts -- 1.5647 1.5805 1.4211 IR Inten -- 3.3822 7.8160 8.3816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.06 -0.01 -0.01 -0.01 0.00 0.05 -0.05 2 1 -0.03 -0.01 -0.16 0.03 0.04 0.07 -0.15 -0.16 0.33 3 1 0.01 -0.04 0.09 0.04 -0.01 -0.01 -0.02 -0.33 0.23 4 1 0.03 -0.05 -0.14 -0.02 -0.01 0.08 0.13 -0.20 0.33 5 6 0.00 0.00 0.07 -0.02 -0.04 0.00 0.00 0.00 0.01 6 1 0.00 0.00 -0.23 0.15 0.14 0.00 0.00 0.00 -0.04 7 1 -0.10 -0.17 -0.06 0.06 0.08 0.08 0.00 -0.02 -0.01 8 1 0.10 0.17 -0.06 0.06 0.08 -0.08 0.00 0.02 -0.01 9 6 0.01 -0.01 0.06 -0.01 -0.01 0.01 0.00 -0.05 -0.05 10 1 -0.03 0.05 -0.14 -0.02 -0.01 -0.08 -0.13 0.20 0.33 11 1 -0.01 0.04 0.09 0.04 -0.01 0.01 0.02 0.33 0.23 12 1 0.03 0.01 -0.16 0.03 0.04 -0.07 0.15 0.16 0.33 13 6 0.00 0.00 0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 14 1 0.56 -0.20 -0.02 0.63 -0.18 -0.01 0.03 -0.02 0.00 15 1 -0.56 0.20 -0.02 0.63 -0.18 0.01 -0.03 0.02 0.00 16 6 0.00 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.16 0.02 0.08 0.00 0.00 0.00 -0.04 28 29 30 A A A Frequencies -- 1454.6919 1475.4710 1484.5825 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4262 1.4005 1.3539 IR Inten -- 8.3495 2.7475 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.01 0.00 0.01 0.02 0.02 0.02 2 1 0.06 0.06 -0.23 -0.01 -0.02 -0.15 -0.21 -0.25 -0.26 3 1 -0.02 0.20 -0.13 -0.11 0.08 -0.05 -0.28 0.18 -0.09 4 1 -0.06 0.11 -0.23 0.00 0.01 0.03 0.12 -0.18 0.13 5 6 -0.07 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 6 1 0.28 0.35 0.00 0.01 0.02 0.00 0.00 0.00 0.38 7 1 0.42 0.12 0.12 -0.07 -0.21 -0.16 -0.24 0.10 0.03 8 1 0.42 0.12 -0.12 -0.07 -0.21 0.16 0.24 -0.10 0.03 9 6 0.00 -0.02 -0.04 0.01 0.00 -0.01 -0.02 -0.02 0.02 10 1 -0.06 0.11 0.23 0.00 0.01 -0.03 -0.12 0.18 0.13 11 1 -0.02 0.20 0.13 -0.11 0.08 0.05 0.28 -0.18 -0.09 12 1 0.06 0.06 0.23 -0.01 -0.02 0.15 0.21 0.25 -0.26 13 6 0.01 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 14 1 -0.05 0.05 0.03 0.15 0.46 0.38 0.01 0.00 0.00 15 1 -0.05 0.05 -0.03 0.15 0.46 -0.38 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.02 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.1927 1495.8960 1502.5378 Red. masses -- 1.0604 1.0398 1.1345 Frc consts -- 1.3967 1.3708 1.5090 IR Inten -- 3.4111 0.3095 2.5587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.03 -0.02 -0.01 0.00 -0.04 0.04 2 1 0.04 0.04 0.03 0.11 0.11 -0.21 0.21 0.22 -0.19 3 1 -0.19 -0.17 0.12 -0.41 -0.09 0.08 0.03 0.14 -0.09 4 1 -0.06 0.12 0.26 -0.15 0.27 0.33 -0.17 0.26 -0.22 5 6 -0.04 0.02 0.00 0.00 0.00 0.01 0.05 0.04 0.00 6 1 0.26 0.33 0.00 0.00 0.00 -0.20 -0.11 -0.15 0.00 7 1 0.17 -0.35 -0.24 0.13 -0.05 -0.02 -0.23 -0.20 -0.17 8 1 0.17 -0.35 0.24 -0.13 0.05 -0.02 -0.23 -0.20 0.17 9 6 0.01 0.00 0.03 -0.03 0.02 -0.01 0.00 -0.04 -0.04 10 1 -0.06 0.12 -0.26 0.15 -0.27 0.33 -0.17 0.26 0.22 11 1 -0.19 -0.17 -0.12 0.41 0.09 0.08 0.03 0.14 0.09 12 1 0.04 0.04 -0.03 -0.11 -0.11 -0.21 0.21 0.22 0.19 13 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 14 1 -0.05 -0.12 -0.09 0.02 -0.01 0.00 0.06 -0.18 -0.13 15 1 -0.05 -0.12 0.09 -0.02 0.01 0.00 0.06 -0.18 0.13 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.0016 1520.3413 1532.5350 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4790 46.6845 60.7335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.01 0.02 2 1 0.17 0.19 0.10 0.20 0.24 0.33 -0.14 -0.15 0.16 3 1 0.04 -0.17 0.11 0.31 -0.24 0.13 0.30 0.13 -0.11 4 1 -0.12 0.20 0.02 -0.11 0.18 -0.15 0.14 -0.25 -0.27 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 6 1 0.00 0.00 0.55 0.04 0.05 0.00 0.15 0.18 0.00 7 1 -0.39 0.12 0.04 0.06 0.02 0.02 0.01 -0.28 -0.20 8 1 0.39 -0.12 0.04 0.06 0.02 -0.02 0.01 -0.28 0.20 9 6 0.00 0.02 -0.01 -0.02 0.00 0.02 -0.01 0.01 -0.02 10 1 0.12 -0.20 0.02 -0.11 0.18 0.15 0.14 -0.25 0.27 11 1 -0.04 0.17 0.11 0.31 -0.24 -0.13 0.30 0.13 0.11 12 1 -0.17 -0.19 0.10 0.20 0.24 -0.33 -0.14 -0.15 -0.16 13 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 14 1 0.06 -0.02 0.00 -0.01 0.18 0.13 0.00 -0.06 -0.04 15 1 -0.06 0.02 0.00 -0.01 0.18 -0.13 0.00 -0.06 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.04 -0.03 -0.03 0.00 -0.03 0.04 0.00 37 38 39 A A A Frequencies -- 2384.6155 3086.9331 3089.1695 Red. masses -- 12.6092 1.0422 1.0427 Frc consts -- 42.2451 5.8511 5.8628 IR Inten -- 7.6471 0.7141 0.0937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 2 1 0.00 0.00 0.00 -0.04 0.04 0.00 0.18 -0.15 -0.01 3 1 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 0.16 0.21 4 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.19 -0.11 0.00 5 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 6 1 0.00 0.00 0.00 0.30 -0.28 0.00 -0.20 0.18 0.00 7 1 0.00 0.00 0.00 0.01 0.26 -0.37 -0.01 -0.15 0.23 8 1 0.00 0.00 0.00 0.01 0.26 0.37 -0.01 -0.15 -0.23 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 10 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.19 -0.11 0.00 11 1 0.00 0.00 0.00 0.00 -0.03 0.05 0.02 0.16 -0.21 12 1 0.00 0.00 0.00 -0.04 0.04 0.00 0.18 -0.15 0.01 13 6 -0.09 -0.05 0.00 0.01 0.04 0.00 0.01 0.04 0.00 14 1 -0.04 -0.04 -0.01 -0.05 -0.25 0.37 -0.05 -0.26 0.39 15 1 -0.04 -0.04 0.01 -0.05 -0.25 -0.37 -0.05 -0.26 -0.39 16 6 0.71 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.52 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7130 3096.2342 3144.3570 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8514 6.4601 IR Inten -- 0.4446 0.3141 2.1408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 2 1 0.31 -0.26 -0.01 -0.24 0.20 0.01 -0.01 0.01 0.00 3 1 0.03 0.26 0.34 -0.02 -0.21 -0.28 0.00 0.01 0.01 4 1 -0.34 -0.19 -0.01 0.28 0.16 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.18 0.17 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.01 -0.15 0.23 0.00 -0.02 0.02 8 1 0.00 -0.01 -0.01 -0.01 -0.15 -0.23 0.00 0.02 0.02 9 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 10 1 0.34 0.19 -0.01 0.28 0.16 0.00 -0.01 -0.01 0.00 11 1 -0.03 -0.26 0.34 -0.02 -0.21 0.28 0.00 -0.01 0.01 12 1 -0.31 0.26 -0.01 -0.24 0.20 -0.01 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.10 14 1 0.00 0.01 -0.01 -0.03 -0.15 0.22 0.08 0.40 -0.57 15 1 0.00 -0.01 -0.01 -0.03 -0.15 -0.22 -0.08 -0.40 -0.57 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 -- 3188.8662 3191.8120 3192.3752 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6601 IR Inten -- 0.0072 0.0753 0.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 -0.04 -0.03 0.01 -0.05 -0.03 2 1 0.16 -0.13 0.00 -0.26 0.21 0.01 -0.28 0.23 0.01 3 1 -0.02 -0.17 -0.23 0.03 0.24 0.32 0.03 0.27 0.37 4 1 -0.10 -0.05 0.00 0.10 0.05 0.00 0.11 0.05 0.00 5 6 0.00 0.00 -0.08 -0.03 0.05 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 -0.01 0.41 -0.38 0.00 0.00 0.00 -0.01 7 1 -0.02 -0.34 0.49 -0.01 -0.13 0.21 -0.01 -0.21 0.30 8 1 0.02 0.34 0.49 -0.01 -0.13 -0.21 0.01 0.21 0.30 9 6 0.00 -0.03 0.02 0.01 -0.04 0.03 -0.01 0.05 -0.03 10 1 0.10 0.05 0.00 0.10 0.05 0.00 -0.11 -0.05 0.00 11 1 0.02 0.17 -0.23 0.03 0.24 -0.32 -0.03 -0.27 0.37 12 1 -0.16 0.13 0.00 -0.26 0.21 -0.01 0.28 -0.23 0.01 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 -0.02 0.03 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 -- 3196.0791 3197.2898 3201.2372 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6976 IR Inten -- 0.0378 0.0017 0.3452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.07 -0.01 -0.01 -0.07 0.00 0.00 2 1 0.14 -0.11 0.00 0.30 -0.26 -0.02 0.34 -0.29 -0.02 3 1 -0.02 -0.22 -0.30 0.00 0.08 0.11 -0.01 0.03 0.04 4 1 -0.23 -0.12 0.00 0.49 0.28 0.01 0.45 0.26 0.01 5 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 1 0.44 -0.40 0.00 0.00 0.00 0.00 0.13 -0.12 0.00 7 1 -0.01 -0.15 0.23 0.00 -0.02 0.02 0.00 -0.04 0.06 8 1 -0.01 -0.15 -0.23 0.00 0.02 0.02 0.00 -0.04 -0.06 9 6 0.01 0.04 -0.03 0.07 0.01 -0.01 -0.07 0.00 0.00 10 1 -0.23 -0.12 0.00 -0.49 -0.28 0.01 0.45 0.26 -0.01 11 1 -0.02 -0.22 0.30 0.00 -0.08 0.11 -0.01 0.03 -0.04 12 1 0.14 -0.11 0.00 -0.30 0.26 -0.02 0.34 -0.29 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 7 and mass 14.00307 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 -- 403.151671027.503071037.39328 X 1.00000 0.00313 0.00000 Y -0.00313 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47658 1.75643 1.73969 Zero-point vibrational energy 426584.8 (Joules/Mol) 101.95623 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.03 221.61 303.48 408.60 410.47 (Kelvin) 471.56 506.63 544.18 599.56 626.54 637.32 821.15 1072.95 1288.24 1311.70 1385.82 1424.86 1450.61 1550.61 1639.65 1639.84 1758.11 1812.01 1864.26 1917.81 2007.07 2091.76 2092.97 2122.87 2135.98 2151.25 2152.26 2161.81 2185.50 2187.43 2204.97 3430.93 4441.40 4444.62 4445.40 4454.78 4524.02 4588.06 4592.30 4593.11 4598.44 4600.18 4605.86 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222110 Sum of electronic and thermal Free Energies= -306.263132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.278 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.316 19.094 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.036 Vibration 4 0.682 1.703 1.509 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.517 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.819655D-60 -60.086369 -138.353977 Total V=0 0.444606D+15 14.647975 33.728209 Vib (Bot) 0.900892D-73 -73.045327 -168.193082 Vib (Bot) 1 0.223978D+01 0.350206 0.806378 Vib (Bot) 2 0.131489D+01 0.118890 0.273755 Vib (Bot) 3 0.941285D+00 -0.026279 -0.060509 Vib (Bot) 4 0.675557D+00 -0.170338 -0.392217 Vib (Bot) 5 0.672019D+00 -0.172619 -0.397469 Vib (Bot) 6 0.570870D+00 -0.243463 -0.560594 Vib (Bot) 7 0.523233D+00 -0.281305 -0.647728 Vib (Bot) 8 0.478634D+00 -0.319997 -0.736820 Vib (Bot) 9 0.422419D+00 -0.374257 -0.861759 Vib (Bot) 10 0.398403D+00 -0.399678 -0.920292 Vib (Bot) 11 0.389344D+00 -0.409666 -0.943291 Vib (Bot) 12 0.269473D+00 -0.569485 -1.311287 Vib (V=0) 0.488671D+02 1.689016 3.889104 Vib (V=0) 1 0.279491D+01 0.446368 1.027800 Vib (V=0) 2 0.190675D+01 0.280293 0.645399 Vib (V=0) 3 0.156584D+01 0.194748 0.448423 Vib (V=0) 4 0.134046D+01 0.127255 0.293015 Vib (V=0) 5 0.133762D+01 0.126333 0.290893 Vib (V=0) 6 0.125888D+01 0.099983 0.230219 Vib (V=0) 7 0.122372D+01 0.087683 0.201897 Vib (V=0) 8 0.119216D+01 0.076336 0.175770 Vib (V=0) 9 0.115455D+01 0.062413 0.143712 Vib (V=0) 10 0.113932D+01 0.056644 0.130428 Vib (V=0) 11 0.113371D+01 0.054502 0.125496 Vib (V=0) 12 0.106799D+01 0.028568 0.065781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370444 12.365904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000263 -0.000000022 0.000000008 2 1 -0.000000513 -0.000000308 0.000000002 3 1 -0.000000073 -0.000000080 -0.000000017 4 1 -0.000000452 0.000000268 0.000000001 5 6 0.000000250 -0.000000471 -0.000000008 6 1 0.000000023 -0.000000766 -0.000000001 7 1 0.000000451 -0.000000510 0.000000004 8 1 0.000000450 -0.000000512 0.000000000 9 6 -0.000000259 -0.000000045 -0.000000005 10 1 -0.000000460 0.000000266 0.000000002 11 1 -0.000000068 -0.000000067 0.000000007 12 1 -0.000000531 -0.000000297 -0.000000002 13 6 0.000000262 0.000000353 -0.000000029 14 1 0.000000536 0.000000237 0.000000031 15 1 0.000000541 0.000000252 -0.000000001 16 6 0.000000185 0.000000756 -0.000000019 17 7 -0.000000065 0.000001057 0.000000004 18 7 -0.000000014 -0.000000109 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001057 RMS 0.000000330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000053 RMS 0.000000011 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 --- 0.00172 0.00378 0.00384 0.00537 0.04762 Eigenvalues --- 0.04800 0.04844 0.04847 0.04911 0.04923 Eigenvalues --- 0.05086 0.05119 0.05279 0.05437 0.05651 Eigenvalues --- 0.06707 0.08005 0.12450 0.12489 0.12620 Eigenvalues --- 0.13691 0.13924 0.14451 0.16708 0.16917 Eigenvalues --- 0.17313 0.18153 0.18190 0.19659 0.19873 Eigenvalues --- 0.23031 0.28607 0.28752 0.29206 0.32435 Eigenvalues --- 0.34155 0.34453 0.35041 0.35131 0.35163 Eigenvalues --- 0.35223 0.35266 0.35376 0.35664 0.35687 Eigenvalues --- 0.35785 0.37177 1.27469 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A2 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A3 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A4 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A5 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A6 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A9 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A10 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A11 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A18 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A19 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A20 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A21 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A23 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A26 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.05523 0.00000 0.00000 0.00000 0.00000 -1.05523 D2 1.04198 0.00000 0.00000 0.00000 0.00000 1.04198 D3 -3.12444 0.00000 0.00000 0.00000 0.00000 -3.12444 D4 1.03372 0.00000 0.00000 0.00000 0.00000 1.03372 D5 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D6 -1.03550 0.00000 0.00000 0.00000 0.00000 -1.03550 D7 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D8 -1.05179 0.00000 0.00000 0.00000 0.00000 -1.05179 D9 1.06497 0.00000 0.00000 0.00000 0.00000 1.06497 D10 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D11 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D14 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D15 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D16 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D17 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D18 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05179 0.00000 0.00000 0.00000 0.00000 1.05179 D20 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D21 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D22 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D23 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03372 D24 1.03550 0.00000 0.00000 0.00000 0.00000 1.03550 D25 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D26 1.05523 0.00000 0.00000 0.00000 0.00000 1.05523 D27 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D28 3.10825 0.00000 0.00000 0.00000 0.00000 3.10824 D29 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D30 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06294 D31 1.06295 0.00000 0.00000 0.00000 0.00000 1.06294 D32 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D33 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10825 D34 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-3.617326D-14 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) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2447 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.286 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2834 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8537 -DE/DX = 0.0 ! ! A6 A(4,1,18) 109.0277 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.9427 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9427 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.4596 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3227 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.0681 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0681 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2834 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.2447 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0277 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0986 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.8537 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.286 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7324 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3661 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7731 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3661 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7731 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7229 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.5007 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.645 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1017 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.5007 -DE/DX = 0.0 ! ! A29 A(5,18,13) 107.9651 -DE/DX = 0.0 ! ! A30 A(9,18,13) 110.1017 -DE/DX = 0.0 ! ! A31 L(13,16,17,4,-1) 178.9921 -DE/DX = 0.0 ! ! A32 L(13,16,17,4,-2) 180.5676 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -60.4601 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 59.701 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -179.0174 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 59.2275 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 179.3886 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -59.3298 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 179.5758 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -60.2631 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 61.0185 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 60.1246 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.1246 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.8498 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.6006 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -60.2748 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -59.6006 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) -179.8499 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 60.2747 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 60.2631 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) -179.5758 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -61.0185 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.3886 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.2275 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 59.3298 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -59.701 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.46 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.0173 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) 178.0893 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 58.5936 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -60.9022 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) 60.9023 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) -58.5935 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) -178.0893 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) -60.5042 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) 60.5042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-1\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28 -Jan-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq\\Me3NCH2CN Frequency\\1,1\C,0.5859949143,-0.8869080068,1 .2374262917\H,1.4176585481,-1.5907558523,1.2161561769\H,0.6563668975,- 0.2502630304,2.1199390158\H,-0.3623493557,-1.4235659445,1.2334355267\C ,1.9748151763,0.7393185847,-0.0000017211\H,2.7915571377,0.0179379519,- 0.0000002587\H,2.0268593915,1.3600373882,-0.8949479951\H,2.0268594736, 1.3600411149,0.8949419578\C,0.585994511,-0.8869125169,-1.2374232923\H, -0.3623495003,-1.4235708746,-1.233429995\H,0.6563656309,-0.2502707774, -2.1199383948\H,1.4176585109,-1.590759923,-1.2161511311\C,-0.468375667 3,1.0018081214,-0.0000016809\H,-0.3539162925,1.6285328136,-0.888776720 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File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 14:36:22 2014.