Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105895/Gau-20818.inp" -scrdir="/home/scan-user-1/run/105895/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20819. 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 13-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8808423.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ---------------------------------------- [N(CH3)3(CH2CN)]+ Optimisation+frequency ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.97491 0.73914 0. H -2.02708 1.35984 -0.89486 H -2.79146 0.01755 0. H -2.02708 1.35984 0.89486 C -0.58587 -0.88688 -1.23749 H -0.65598 -0.25014 -2.11996 H 0.36238 -1.4237 -1.23338 H -1.41767 -1.59055 -1.21634 C 0.4683 1.00186 0. H 0.35386 1.62875 0.88867 H 0.35386 1.62875 -0.88867 C -0.58587 -0.88688 1.23749 H -1.41767 -1.59055 1.21634 H 0.36238 -1.4237 1.23338 H -0.65598 -0.25014 2.11996 N -0.66682 -0.01847 0. C 1.77675 0.35435 0. N 2.80541 -0.18089 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 estimate D2E/DX2 ! ! R2 R(1,3) 1.0897 estimate D2E/DX2 ! ! R3 R(1,4) 1.0903 estimate D2E/DX2 ! ! R4 R(1,16) 1.5116 estimate D2E/DX2 ! ! R5 R(5,6) 1.0905 estimate D2E/DX2 ! ! R6 R(5,7) 1.0897 estimate D2E/DX2 ! ! R7 R(5,8) 1.0897 estimate D2E/DX2 ! ! R8 R(5,16) 1.514 estimate D2E/DX2 ! ! R9 R(9,10) 1.0935 estimate D2E/DX2 ! ! R10 R(9,11) 1.0935 estimate D2E/DX2 ! ! R11 R(9,16) 1.5263 estimate D2E/DX2 ! ! R12 R(9,17) 1.4599 estimate D2E/DX2 ! ! R13 R(12,13) 1.0897 estimate D2E/DX2 ! ! R14 R(12,14) 1.0897 estimate D2E/DX2 ! ! R15 R(12,15) 1.0905 estimate D2E/DX2 ! ! R16 R(12,16) 1.514 estimate D2E/DX2 ! ! R17 R(17,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9452 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.3183 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.0701 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9452 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.455 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.0701 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.2835 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.1012 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.8513 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.2466 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.0281 estimate D2E/DX2 ! ! A12 A(8,5,16) 108.2834 estimate D2E/DX2 ! ! A13 A(10,9,11) 108.713 estimate D2E/DX2 ! ! A14 A(10,9,16) 107.7822 estimate D2E/DX2 ! ! A15 A(10,9,17) 110.3685 estimate D2E/DX2 ! ! A16 A(11,9,16) 107.7822 estimate D2E/DX2 ! ! A17 A(11,9,17) 110.3685 estimate D2E/DX2 ! ! A18 A(16,9,17) 111.719 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.2466 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.1012 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.2834 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.2835 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.0281 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.8513 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4965 estimate D2E/DX2 ! ! A26 A(1,16,9) 107.9704 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4965 estimate D2E/DX2 ! ! A28 A(5,16,9) 110.1016 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.6481 estimate D2E/DX2 ! ! A30 A(9,16,12) 110.1016 estimate D2E/DX2 ! ! A31 L(9,17,18,7,-1) 178.9858 estimate D2E/DX2 ! ! A32 L(9,17,18,7,-2) 180.5711 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -59.6028 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 60.2733 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -179.8507 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 60.1239 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,16,12) -60.1239 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.8507 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -60.2733 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 59.6028 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.2501 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -59.3111 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 179.4054 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.5973 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 61.036 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -60.2474 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.4377 estimate D2E/DX2 ! ! D17 D(8,5,16,9) -178.9989 estimate D2E/DX2 ! ! D18 D(8,5,16,12) 59.7176 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 58.5869 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 178.0808 estimate D2E/DX2 ! ! D21 D(10,9,16,12) -60.907 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -58.5869 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 60.907 estimate D2E/DX2 ! ! D24 D(11,9,16,12) -178.0808 estimate D2E/DX2 ! ! D25 D(17,9,16,1) 180.0 estimate D2E/DX2 ! ! D26 D(17,9,16,5) -60.5061 estimate D2E/DX2 ! ! D27 D(17,9,16,12) 60.5061 estimate D2E/DX2 ! ! D28 D(13,12,16,1) 60.4377 estimate D2E/DX2 ! ! D29 D(13,12,16,5) -59.7176 estimate D2E/DX2 ! ! D30 D(13,12,16,9) 178.9989 estimate D2E/DX2 ! ! D31 D(14,12,16,1) -179.5973 estimate D2E/DX2 ! ! D32 D(14,12,16,5) 60.2474 estimate D2E/DX2 ! ! D33 D(14,12,16,9) -61.036 estimate D2E/DX2 ! ! D34 D(15,12,16,1) -59.2501 estimate D2E/DX2 ! ! D35 D(15,12,16,5) -179.4054 estimate D2E/DX2 ! ! D36 D(15,12,16,9) 59.3111 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 -1.974909 0.739135 0.000000 2 1 0 -2.027082 1.359839 -0.894862 3 1 0 -2.791462 0.017552 0.000000 4 1 0 -2.027082 1.359839 0.894862 5 6 0 -0.585870 -0.886876 -1.237488 6 1 0 -0.655982 -0.250144 -2.119960 7 1 0 0.362382 -1.423696 -1.233378 8 1 0 -1.417674 -1.590551 -1.216341 9 6 0 0.468298 1.001862 0.000000 10 1 0 0.353859 1.628752 0.888674 11 1 0 0.353859 1.628752 -0.888674 12 6 0 -0.585870 -0.886876 1.237488 13 1 0 -1.417674 -1.590551 1.216341 14 1 0 0.362382 -1.423696 1.233378 15 1 0 -0.655982 -0.250144 2.119960 16 7 0 -0.666823 -0.018467 0.000000 17 6 0 1.776746 0.354348 0.000000 18 7 0 2.805407 -0.180891 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090309 0.000000 3 H 1.089698 1.785159 0.000000 4 H 1.090309 1.789725 1.785159 0.000000 5 C 2.470773 2.691136 2.685890 3.416392 0.000000 6 H 2.685605 2.443936 3.020955 3.682541 1.090459 7 H 3.414965 3.684046 3.680373 4.241109 1.089667 8 H 2.686528 3.029773 2.439831 3.678771 1.089726 9 C 2.457293 2.675041 3.405130 2.675041 2.491983 10 H 2.646568 2.987004 3.644002 2.396086 3.425206 11 H 2.646568 2.396086 3.644002 2.987004 2.707978 12 C 2.470773 3.416392 2.685890 2.691136 2.474976 13 H 2.686528 3.678771 2.439831 3.029773 2.684834 14 H 3.414965 4.241109 3.680373 3.684046 2.700470 15 H 2.685605 3.682541 3.020955 2.443936 3.418011 16 N 1.511638 2.133262 2.124944 2.133262 1.513957 17 C 3.771336 4.034959 4.580606 4.034959 2.941762 18 N 4.868046 5.150492 5.600386 5.150492 3.678390 6 7 8 9 10 6 H 0.000000 7 H 1.788943 0.000000 8 H 1.787007 1.787940 0.000000 9 C 2.706613 2.723192 3.428846 0.000000 10 H 3.688076 3.717608 4.234776 1.093539 0.000000 11 H 2.462944 3.071861 3.689120 1.093539 1.777348 12 C 3.418011 2.700470 2.684834 2.491983 2.707978 13 H 3.675292 3.032748 2.432682 3.428846 3.689120 14 H 3.695831 2.466756 3.032748 2.723192 3.071861 15 H 4.239920 3.695831 3.675292 2.706613 2.462944 16 N 2.132609 2.134280 2.124784 1.526294 2.131869 17 C 3.282956 2.585166 3.932738 1.459900 2.106764 18 N 4.059586 3.005688 4.615305 2.619348 3.174057 11 12 13 14 15 11 H 0.000000 12 C 3.425206 0.000000 13 H 4.234776 1.089726 0.000000 14 H 3.717608 1.089667 1.787940 0.000000 15 H 3.688076 1.090459 1.787007 1.788943 0.000000 16 N 2.131869 1.513957 2.124784 2.134280 2.132609 17 C 2.106764 2.941762 3.932738 2.585166 3.282956 18 N 3.174057 3.678390 4.615305 3.005688 4.059586 16 17 18 16 N 0.000000 17 C 2.471846 0.000000 18 N 3.476027 1.159580 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021510 1.844751 0.000000 2 1 0 0.658014 2.350582 0.894862 3 1 0 2.111055 1.826477 0.000000 4 1 0 0.658014 2.350582 -0.894862 5 6 0 1.021510 -0.293787 1.237488 6 1 0 0.661243 0.235885 2.119960 7 1 0 0.649197 -1.317867 1.233378 8 1 0 2.111018 -0.288538 1.216341 9 6 0 -1.006802 0.457581 0.000000 10 1 0 -1.326972 1.008560 -0.888674 11 1 0 -1.326972 1.008560 0.888674 12 6 0 1.021510 -0.293787 -1.237488 13 1 0 2.111018 -0.288538 -1.216341 14 1 0 0.649197 -1.317867 -1.233378 15 1 0 0.661243 0.235885 -2.119960 16 7 0 0.519006 0.419079 0.000000 17 6 0 -1.581086 -0.884621 0.000000 18 7 0 -2.015564 -1.959728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765469 1.7564998 1.7397952 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9080148938 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393762134 A.U. after 15 cycles NFock= 15 Conv=0.51D-09 -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 -14.51514 -10.47139 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42456 -10.40306 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94004 -0.93738 -0.83534 -0.74401 -0.72369 Alpha occ. eigenvalues -- -0.71780 -0.66917 -0.65222 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18180 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07109 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02096 -0.02024 -0.01669 0.00408 0.01295 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03898 0.17188 0.27894 Alpha virt. eigenvalues -- 0.27956 0.28844 0.29390 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41892 0.44265 0.47141 0.49044 Alpha virt. eigenvalues -- 0.52001 0.52641 0.54752 0.57860 0.58816 Alpha virt. eigenvalues -- 0.60939 0.61922 0.63650 0.64204 0.66898 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69543 0.71481 0.72656 Alpha virt. eigenvalues -- 0.73283 0.74516 0.77622 0.77826 0.80147 Alpha virt. eigenvalues -- 0.81863 0.82388 0.99769 1.02748 1.09799 Alpha virt. eigenvalues -- 1.24649 1.25287 1.26095 1.26314 1.29061 Alpha virt. eigenvalues -- 1.30683 1.34490 1.37105 1.45168 1.52357 Alpha virt. eigenvalues -- 1.55033 1.60005 1.60935 1.61379 1.63366 Alpha virt. eigenvalues -- 1.65755 1.66703 1.68693 1.68957 1.76405 Alpha virt. eigenvalues -- 1.77186 1.81554 1.82005 1.82653 1.83827 Alpha virt. eigenvalues -- 1.86025 1.86807 1.89078 1.89092 1.90515 Alpha virt. eigenvalues -- 1.90883 1.92031 1.94662 1.97165 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11244 2.16837 2.20412 2.21352 Alpha virt. eigenvalues -- 2.31454 2.38774 2.40795 2.43288 2.43651 Alpha virt. eigenvalues -- 2.45538 2.46558 2.47907 2.49430 2.53357 Alpha virt. eigenvalues -- 2.61619 2.65557 2.67045 2.67458 2.71155 Alpha virt. eigenvalues -- 2.71238 2.73177 2.76833 2.80024 2.94408 Alpha virt. eigenvalues -- 2.99819 3.03134 3.03353 3.15007 3.19426 Alpha virt. eigenvalues -- 3.20226 3.21978 3.22347 3.23271 3.29895 Alpha virt. eigenvalues -- 3.31101 3.90480 3.97324 4.09729 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926257 0.389368 0.391935 0.389368 -0.043509 -0.002727 2 H 0.389368 0.495947 -0.022243 -0.023104 -0.002930 0.003105 3 H 0.391935 -0.022243 0.488270 -0.022243 -0.003013 -0.000379 4 H 0.389368 -0.023104 -0.022243 0.495947 0.003738 0.000011 5 C -0.043509 -0.002930 -0.003013 0.003738 4.953228 0.388589 6 H -0.002727 0.003105 -0.000379 0.000011 0.388589 0.497743 7 H 0.003515 0.000025 -0.000007 -0.000174 0.387883 -0.021643 8 H -0.002943 -0.000405 0.002968 0.000032 0.389951 -0.022773 9 C -0.045872 -0.003096 0.003615 -0.003096 -0.042352 -0.001303 10 H -0.002247 -0.000470 -0.000018 0.003454 0.003578 0.000016 11 H -0.002247 0.003454 -0.000018 -0.000470 -0.002920 0.003119 12 C -0.043509 0.003738 -0.003013 -0.002930 -0.044233 0.003662 13 H -0.002943 0.000032 0.002968 -0.000405 -0.003283 0.000030 14 H 0.003515 -0.000174 -0.000007 0.000025 -0.002684 0.000029 15 H -0.002727 0.000011 -0.000379 0.003105 0.003662 -0.000188 16 N 0.234968 -0.028727 -0.028044 -0.028727 0.229804 -0.029742 17 C 0.004182 0.000126 -0.000216 0.000126 -0.005726 -0.001205 18 N -0.000043 0.000001 0.000000 0.000001 -0.001584 -0.000019 7 8 9 10 11 12 1 C 0.003515 -0.002943 -0.045872 -0.002247 -0.002247 -0.043509 2 H 0.000025 -0.000405 -0.003096 -0.000470 0.003454 0.003738 3 H -0.000007 0.002968 0.003615 -0.000018 -0.000018 -0.003013 4 H -0.000174 0.000032 -0.003096 0.003454 -0.000470 -0.002930 5 C 0.387883 0.389951 -0.042352 0.003578 -0.002920 -0.044233 6 H -0.021643 -0.022773 -0.001303 0.000016 0.003119 0.003662 7 H 0.469164 -0.020523 -0.006124 0.000103 -0.000256 -0.002684 8 H -0.020523 0.490781 0.003877 -0.000144 -0.000047 -0.003283 9 C -0.006124 0.003877 5.056387 0.386236 0.386236 -0.042352 10 H 0.000103 -0.000144 0.386236 0.471668 -0.020948 -0.002920 11 H -0.000256 -0.000047 0.386236 -0.020948 0.471668 0.003578 12 C -0.002684 -0.003283 -0.042352 -0.002920 0.003578 4.953228 13 H -0.000363 0.003272 0.003877 -0.000047 -0.000144 0.389951 14 H 0.002662 -0.000363 -0.006124 -0.000256 0.000103 0.387883 15 H 0.000029 0.000030 -0.001303 0.003119 0.000016 0.388589 16 N -0.027981 -0.028147 0.221262 -0.031015 -0.031015 0.229804 17 C 0.009682 0.000176 0.258854 -0.029249 -0.029249 -0.005726 18 N 0.002227 0.000025 -0.080168 -0.000374 -0.000374 -0.001584 13 14 15 16 17 18 1 C -0.002943 0.003515 -0.002727 0.234968 0.004182 -0.000043 2 H 0.000032 -0.000174 0.000011 -0.028727 0.000126 0.000001 3 H 0.002968 -0.000007 -0.000379 -0.028044 -0.000216 0.000000 4 H -0.000405 0.000025 0.003105 -0.028727 0.000126 0.000001 5 C -0.003283 -0.002684 0.003662 0.229804 -0.005726 -0.001584 6 H 0.000030 0.000029 -0.000188 -0.029742 -0.001205 -0.000019 7 H -0.000363 0.002662 0.000029 -0.027981 0.009682 0.002227 8 H 0.003272 -0.000363 0.000030 -0.028147 0.000176 0.000025 9 C 0.003877 -0.006124 -0.001303 0.221262 0.258854 -0.080168 10 H -0.000047 -0.000256 0.003119 -0.031015 -0.029249 -0.000374 11 H -0.000144 0.000103 0.000016 -0.031015 -0.029249 -0.000374 12 C 0.389951 0.387883 0.388589 0.229804 -0.005726 -0.001584 13 H 0.490781 -0.020523 -0.022773 -0.028147 0.000176 0.000025 14 H -0.020523 0.469164 -0.021643 -0.027981 0.009682 0.002227 15 H -0.022773 -0.021643 0.497743 -0.029742 -0.001205 -0.000019 16 N -0.028147 -0.027981 -0.029742 6.853272 -0.037558 -0.001097 17 C 0.000176 0.009682 -0.001205 -0.037558 4.680642 0.792363 18 N 0.000025 0.002227 -0.000019 -0.001097 0.792363 6.682865 Mulliken charges: 1 1 C -0.194344 2 H 0.185340 3 H 0.189823 4 H 0.185340 5 C -0.208200 6 H 0.183673 7 H 0.204466 8 H 0.187514 9 C -0.088556 10 H 0.219514 11 H 0.219514 12 C -0.208200 13 H 0.187514 14 H 0.204466 15 H 0.183673 16 N -0.411188 17 C 0.354123 18 N -0.394472 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366161 5 C 0.367453 9 C 0.350471 12 C 0.367453 16 N -0.411188 17 C 0.354123 18 N -0.394472 Electronic spatial extent (au): = 802.1761 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6582 Y= 4.4548 Z= 0.0000 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0195 YY= -38.5522 ZZ= -34.6166 XY= -3.8616 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3767 YY= -2.1561 ZZ= 1.7795 XY= -3.8616 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8556 YYY= 24.6356 ZZZ= 0.0000 XYY= 15.9681 XXY= 14.3835 XXZ= 0.0000 XZZ= 5.0175 YZZ= 2.9719 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.9424 YYYY= -380.2166 ZZZZ= -178.0744 XXXY= -120.5690 XXXZ= 0.0000 YYYX= -119.2849 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1764 XXZZ= -101.4297 YYZZ= -89.2424 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -38.9168 N-N= 3.159080148938D+02 E-N=-1.330075260356D+03 KE= 3.033945703076D+02 Symmetry A' KE= 2.542689216906D+02 Symmetry A" KE= 4.912564861702D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000016433 -0.000043269 0.000000000 2 1 0.000003717 0.000017670 -0.000044074 3 1 -0.000006690 0.000000922 0.000000000 4 1 0.000003717 0.000017670 0.000044074 5 6 -0.000003140 0.000014227 0.000021660 6 1 -0.000003512 -0.000001151 -0.000000592 7 1 0.000003106 0.000001444 0.000001329 8 1 0.000001413 -0.000006115 -0.000004630 9 6 0.000019011 0.000034521 0.000000000 10 1 0.000000349 -0.000018959 0.000014296 11 1 0.000000349 -0.000018959 -0.000014296 12 6 -0.000003140 0.000014227 -0.000021660 13 1 0.000001413 -0.000006115 0.000004630 14 1 0.000003106 0.000001444 -0.000001329 15 1 -0.000003512 -0.000001151 0.000000592 16 7 -0.000034704 -0.000015104 0.000000000 17 6 -0.000062601 0.000038900 0.000000000 18 7 0.000064685 -0.000030202 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064685 RMS 0.000020596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071535 RMS 0.000012928 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04745 0.04872 0.04872 0.04903 0.05520 Eigenvalues --- 0.05785 0.05814 0.05814 0.05870 0.05894 Eigenvalues --- 0.05894 0.06260 0.14257 0.14508 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 --- 0.22524 0.29768 0.30956 0.30956 0.31186 Eigenvalues --- 0.34407 0.34407 0.34760 0.34760 0.34777 Eigenvalues --- 0.34777 0.34844 0.34844 0.34848 0.34851 Eigenvalues --- 0.34851 0.36977 1.28069 RFO step: Lambda=-6.51077196D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035667 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.37D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06038 0.00005 0.00000 0.00013 0.00013 2.06052 R2 2.05923 0.00000 0.00000 0.00001 0.00001 2.05924 R3 2.06038 0.00005 0.00000 0.00013 0.00013 2.06052 R4 2.85658 -0.00002 0.00000 -0.00006 -0.00006 2.85652 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R7 2.05928 0.00000 0.00000 0.00001 0.00001 2.05929 R8 2.86096 -0.00002 0.00000 -0.00006 -0.00006 2.86090 R9 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R10 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R11 2.88428 0.00002 0.00000 0.00007 0.00007 2.88434 R12 2.75881 0.00000 0.00000 0.00000 0.00000 2.75881 R13 2.05928 0.00000 0.00000 0.00001 0.00001 2.05929 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.86096 -0.00002 0.00000 -0.00006 -0.00006 2.86090 R17 2.19129 0.00007 0.00000 0.00006 0.00006 2.19134 A1 1.91891 0.00000 0.00000 0.00000 0.00000 1.91890 A2 1.92542 0.00001 0.00000 0.00010 0.00010 1.92551 A3 1.90363 -0.00001 0.00000 -0.00008 -0.00008 1.90355 A4 1.91891 0.00000 0.00000 0.00000 0.00000 1.91890 A5 1.89290 0.00001 0.00000 0.00007 0.00007 1.89297 A6 1.90363 -0.00001 0.00000 -0.00008 -0.00008 1.90355 A7 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A8 1.92163 0.00000 0.00000 -0.00002 -0.00002 1.92161 A9 1.89981 0.00000 0.00000 0.00000 0.00000 1.89982 A10 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92415 A11 1.90290 -0.00001 0.00000 -0.00004 -0.00004 1.90286 A12 1.88990 0.00001 0.00000 0.00007 0.00007 1.88997 A13 1.89740 0.00002 0.00000 0.00023 0.00023 1.89763 A14 1.88115 -0.00002 0.00000 -0.00010 -0.00010 1.88106 A15 1.92629 -0.00001 0.00000 -0.00006 -0.00006 1.92624 A16 1.88115 -0.00002 0.00000 -0.00010 -0.00010 1.88106 A17 1.92629 -0.00001 0.00000 -0.00006 -0.00006 1.92624 A18 1.94986 0.00002 0.00000 0.00008 0.00008 1.94994 A19 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92415 A20 1.92163 0.00000 0.00000 -0.00002 -0.00002 1.92161 A21 1.88990 0.00001 0.00000 0.00007 0.00007 1.88997 A22 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A23 1.90290 -0.00001 0.00000 -0.00004 -0.00004 1.90286 A24 1.89981 0.00000 0.00000 0.00000 0.00000 1.89982 A25 1.91107 0.00000 0.00000 0.00005 0.00005 1.91112 A26 1.88444 -0.00001 0.00000 -0.00005 -0.00005 1.88439 A27 1.91107 0.00000 0.00000 0.00005 0.00005 1.91112 A28 1.92164 0.00000 0.00000 -0.00002 -0.00002 1.92162 A29 1.91372 0.00000 0.00000 -0.00001 -0.00001 1.91371 A30 1.92164 0.00000 0.00000 -0.00002 -0.00002 1.92162 A31 3.12389 0.00000 0.00000 0.00010 0.00010 3.12399 A32 3.15156 0.00000 0.00000 -0.00006 -0.00005 3.15151 D1 -1.04026 0.00000 0.00000 0.00003 0.00003 -1.04023 D2 1.05197 0.00000 0.00000 0.00001 0.00001 1.05198 D3 -3.13899 0.00000 0.00000 -0.00001 -0.00001 -3.13900 D4 1.04936 0.00000 0.00000 0.00002 0.00002 1.04938 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04936 0.00000 0.00000 -0.00002 -0.00002 -1.04938 D7 3.13899 0.00000 0.00000 0.00001 0.00001 3.13900 D8 -1.05197 0.00000 0.00000 -0.00001 -0.00001 -1.05198 D9 1.04026 0.00000 0.00000 -0.00003 -0.00003 1.04023 D10 1.03411 0.00000 0.00000 -0.00073 -0.00073 1.03338 D11 -1.03517 0.00000 0.00000 -0.00069 -0.00069 -1.03586 D12 3.13122 0.00000 0.00000 -0.00065 -0.00065 3.13057 D13 3.13456 0.00000 0.00000 -0.00075 -0.00075 3.13381 D14 1.06528 0.00000 0.00000 -0.00071 -0.00071 1.06457 D15 -1.05152 0.00000 0.00000 -0.00067 -0.00067 -1.05219 D16 -1.05484 0.00000 0.00000 -0.00075 -0.00075 -1.05559 D17 -3.12412 0.00000 0.00000 -0.00071 -0.00071 -3.12483 D18 1.04227 0.00000 0.00000 -0.00067 -0.00067 1.04160 D19 1.02253 0.00000 0.00000 0.00009 0.00009 1.02262 D20 3.10810 0.00001 0.00000 0.00010 0.00010 3.10820 D21 -1.06303 0.00000 0.00000 0.00007 0.00007 -1.06296 D22 -1.02253 0.00000 0.00000 -0.00009 -0.00009 -1.02262 D23 1.06303 0.00000 0.00000 -0.00007 -0.00007 1.06296 D24 -3.10810 -0.00001 0.00000 -0.00010 -0.00010 -3.10820 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.05603 0.00000 0.00000 0.00002 0.00002 -1.05601 D27 1.05603 0.00000 0.00000 -0.00002 -0.00002 1.05601 D28 1.05484 0.00000 0.00000 0.00075 0.00075 1.05559 D29 -1.04227 0.00000 0.00000 0.00067 0.00067 -1.04160 D30 3.12412 0.00000 0.00000 0.00071 0.00071 3.12483 D31 -3.13456 0.00000 0.00000 0.00075 0.00075 -3.13381 D32 1.05152 0.00000 0.00000 0.00067 0.00067 1.05219 D33 -1.06528 0.00000 0.00000 0.00071 0.00071 -1.06457 D34 -1.03411 0.00000 0.00000 0.00073 0.00073 -1.03338 D35 -3.13122 0.00000 0.00000 0.00065 0.00065 -3.13057 D36 1.03517 0.00000 0.00000 0.00069 0.00069 1.03586 Item Value Threshold Converged? Maximum Force 0.000072 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.001391 0.000060 NO RMS Displacement 0.000357 0.000040 NO Predicted change in Energy=-3.255358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974845 0.739267 0.000000 2 1 0 -2.026864 1.359980 -0.894950 3 1 0 -2.791545 0.017840 0.000000 4 1 0 -2.026864 1.359980 0.894950 5 6 0 -0.585964 -0.886888 -1.237456 6 1 0 -0.656718 -0.250230 -2.119929 7 1 0 0.362577 -1.423206 -1.233651 8 1 0 -1.417380 -1.591020 -1.216026 9 6 0 0.468342 1.001777 0.000000 10 1 0 0.353917 1.628565 0.888749 11 1 0 0.353917 1.628565 -0.888749 12 6 0 -0.585964 -0.886888 1.237456 13 1 0 -1.417380 -1.591020 1.216026 14 1 0 0.362577 -1.423206 1.233651 15 1 0 -0.656718 -0.250230 2.119929 16 7 0 -0.666884 -0.018488 0.000000 17 6 0 1.776786 0.354261 0.000000 18 7 0 2.805535 -0.180874 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090379 0.000000 3 H 1.089704 1.785221 0.000000 4 H 1.090379 1.789901 1.785221 0.000000 5 C 2.470763 2.691082 2.685967 3.416397 0.000000 6 H 2.685268 2.443491 3.020504 3.682333 1.090459 7 H 3.414927 3.683785 3.680624 4.241049 1.089669 8 H 2.686955 3.030340 2.440385 3.679143 1.089731 9 C 2.457250 2.674940 3.405143 2.674940 2.491970 10 H 2.646480 2.986945 3.643931 2.395891 3.425146 11 H 2.646480 2.395891 3.643931 2.986945 2.707855 12 C 2.470763 3.416397 2.685967 2.691082 2.474911 13 H 2.686955 3.679143 2.440385 3.030340 2.684515 14 H 3.414927 4.241049 3.680624 3.683785 2.700691 15 H 2.685268 3.682333 3.020504 2.443491 3.417949 16 N 1.511607 2.133227 2.124972 2.133227 1.513923 17 C 3.771335 4.034869 4.580702 4.034869 2.941825 18 N 4.868131 5.150462 5.600607 5.150462 3.678589 6 7 8 9 10 6 H 0.000000 7 H 1.788945 0.000000 8 H 1.786999 1.787936 0.000000 9 C 2.706914 2.722797 3.428886 0.000000 10 H 3.688278 3.717251 4.234772 1.093540 0.000000 11 H 2.463140 3.071211 3.689218 1.093540 1.777497 12 C 3.417949 2.700691 2.684515 2.491970 2.707855 13 H 3.674904 3.032709 2.432051 3.428886 3.689218 14 H 3.696124 2.467302 3.032709 2.722797 3.071211 15 H 4.239858 3.696124 3.674904 2.706914 2.463140 16 N 2.132582 2.134225 2.124810 1.526329 2.131828 17 C 3.283512 2.584816 3.932624 1.459898 2.106723 18 N 4.060309 3.005550 4.615218 2.619377 3.174016 11 12 13 14 15 11 H 0.000000 12 C 3.425146 0.000000 13 H 4.234772 1.089731 0.000000 14 H 3.717251 1.089669 1.787936 0.000000 15 H 3.688278 1.090459 1.786999 1.788945 0.000000 16 N 2.131828 1.513923 2.124810 2.134225 2.132582 17 C 2.106723 2.941825 3.932624 2.584816 3.283512 18 N 3.174016 3.678589 4.615218 3.005550 4.060309 16 17 18 16 N 0.000000 17 C 2.471936 0.000000 18 N 3.476214 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021559 1.844715 0.000000 2 1 0 0.657991 2.350491 0.894950 3 1 0 2.111111 1.826547 0.000000 4 1 0 0.657991 2.350491 -0.894950 5 6 0 1.021559 -0.293830 1.237456 6 1 0 0.661881 0.236239 2.119929 7 1 0 0.648598 -1.317678 1.233651 8 1 0 2.111069 -0.289289 1.216026 9 6 0 -1.006736 0.457596 0.000000 10 1 0 -1.326794 1.008521 -0.888749 11 1 0 -1.326794 1.008521 0.888749 12 6 0 1.021559 -0.293830 -1.237456 13 1 0 2.111069 -0.289289 -1.216026 14 1 0 0.648598 -1.317678 -1.233651 15 1 0 0.661881 0.236239 -2.119929 16 7 0 0.519107 0.419058 0.000000 17 6 0 -1.581150 -0.884549 0.000000 18 7 0 -2.015870 -1.959589 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766244 1.7564359 1.7397225 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9069393290 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000041 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393762163 A.U. after 8 cycles NFock= 8 Conv=0.58D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000008076 0.000003988 0.000000000 2 1 -0.000002877 -0.000001447 0.000001745 3 1 -0.000001199 -0.000000513 0.000000000 4 1 -0.000002877 -0.000001447 -0.000001745 5 6 0.000002486 0.000006915 0.000007441 6 1 0.000000854 -0.000000933 -0.000001403 7 1 -0.000000100 -0.000003680 -0.000000292 8 1 0.000000046 0.000000311 -0.000002000 9 6 0.000008750 0.000019476 0.000000000 10 1 0.000000926 -0.000004690 0.000000794 11 1 0.000000926 -0.000004690 -0.000000794 12 6 0.000002486 0.000006915 -0.000007441 13 1 0.000000046 0.000000311 0.000002000 14 1 -0.000000100 -0.000003680 0.000000292 15 1 0.000000854 -0.000000933 0.000001403 16 7 -0.000018503 -0.000019149 0.000000000 17 6 -0.000001435 0.000003427 0.000000000 18 7 0.000001639 -0.000000179 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019476 RMS 0.000005442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016651 RMS 0.000002489 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= -2.92D-08 DEPred=-3.26D-08 R= 8.98D-01 Trust test= 8.98D-01 RLast= 3.03D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00322 0.04524 Eigenvalues --- 0.04691 0.04860 0.04872 0.04903 0.05520 Eigenvalues --- 0.05753 0.05814 0.05827 0.05870 0.05894 Eigenvalues --- 0.05894 0.06015 0.14231 0.14256 0.15165 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16402 Eigenvalues --- 0.21829 0.28464 0.30748 0.30956 0.31212 Eigenvalues --- 0.34341 0.34407 0.34728 0.34760 0.34777 Eigenvalues --- 0.34779 0.34844 0.34844 0.34848 0.34851 Eigenvalues --- 0.35232 0.36977 1.26793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.44619571D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86782 0.13218 Iteration 1 RMS(Cart)= 0.00016760 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.54D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 0.00000 -0.00002 0.00003 0.00001 2.06053 R2 2.05924 0.00000 0.00000 0.00001 0.00000 2.05925 R3 2.06052 0.00000 -0.00002 0.00003 0.00001 2.06053 R4 2.85652 0.00000 0.00001 -0.00002 -0.00001 2.85652 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05918 0.00000 0.00000 0.00001 0.00000 2.05918 R7 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R8 2.86090 0.00000 0.00001 -0.00003 -0.00002 2.86088 R9 2.06649 0.00000 0.00000 -0.00001 -0.00001 2.06649 R10 2.06649 0.00000 0.00000 -0.00001 -0.00001 2.06649 R11 2.88434 0.00002 -0.00001 0.00006 0.00006 2.88440 R12 2.75881 0.00000 0.00000 0.00000 0.00000 2.75881 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.05918 0.00000 0.00000 0.00001 0.00000 2.05918 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.86090 0.00000 0.00001 -0.00003 -0.00002 2.86088 R17 2.19134 0.00000 -0.00001 0.00002 0.00001 2.19135 A1 1.91890 0.00000 0.00000 -0.00002 -0.00002 1.91889 A2 1.92551 0.00000 -0.00001 0.00002 0.00001 1.92553 A3 1.90355 0.00000 0.00001 0.00000 0.00001 1.90356 A4 1.91890 0.00000 0.00000 -0.00002 -0.00002 1.91889 A5 1.89297 0.00000 -0.00001 0.00001 0.00000 1.89297 A6 1.90355 0.00000 0.00001 0.00000 0.00001 1.90356 A7 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A8 1.92161 0.00000 0.00000 -0.00002 -0.00001 1.92160 A9 1.89982 0.00000 0.00000 0.00001 0.00001 1.89983 A10 1.92415 0.00000 0.00000 -0.00002 -0.00002 1.92413 A11 1.90286 0.00000 0.00001 0.00000 0.00001 1.90287 A12 1.88997 0.00000 -0.00001 0.00002 0.00001 1.88998 A13 1.89763 0.00000 -0.00003 0.00009 0.00006 1.89769 A14 1.88106 0.00000 0.00001 -0.00003 -0.00002 1.88104 A15 1.92624 0.00000 0.00001 -0.00003 -0.00002 1.92622 A16 1.88106 0.00000 0.00001 -0.00003 -0.00002 1.88104 A17 1.92624 0.00000 0.00001 -0.00003 -0.00002 1.92622 A18 1.94994 0.00000 -0.00001 0.00003 0.00002 1.94996 A19 1.92415 0.00000 0.00000 -0.00002 -0.00002 1.92413 A20 1.92161 0.00000 0.00000 -0.00002 -0.00001 1.92160 A21 1.88997 0.00000 -0.00001 0.00002 0.00001 1.88998 A22 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A23 1.90286 0.00000 0.00001 0.00000 0.00001 1.90287 A24 1.89982 0.00000 0.00000 0.00001 0.00001 1.89983 A25 1.91112 0.00000 -0.00001 0.00002 0.00002 1.91114 A26 1.88439 0.00000 0.00001 -0.00003 -0.00002 1.88437 A27 1.91112 0.00000 -0.00001 0.00002 0.00002 1.91114 A28 1.92162 0.00000 0.00000 -0.00001 0.00000 1.92162 A29 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A30 1.92162 0.00000 0.00000 -0.00001 0.00000 1.92162 A31 3.12399 0.00000 -0.00001 0.00003 0.00002 3.12401 A32 3.15151 0.00000 0.00001 -0.00002 -0.00001 3.15149 D1 -1.04023 0.00000 0.00000 0.00003 0.00002 -1.04021 D2 1.05198 0.00000 0.00000 0.00001 0.00001 1.05199 D3 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D4 1.04938 0.00000 0.00000 0.00001 0.00001 1.04939 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04938 0.00000 0.00000 -0.00001 -0.00001 -1.04939 D7 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D8 -1.05198 0.00000 0.00000 -0.00001 -0.00001 -1.05199 D9 1.04023 0.00000 0.00000 -0.00003 -0.00002 1.04021 D10 1.03338 0.00000 0.00010 0.00021 0.00031 1.03368 D11 -1.03586 0.00000 0.00009 0.00023 0.00032 -1.03554 D12 3.13057 0.00000 0.00009 0.00025 0.00033 3.13090 D13 3.13381 0.00000 0.00010 0.00022 0.00032 3.13413 D14 1.06457 0.00000 0.00009 0.00024 0.00034 1.06491 D15 -1.05219 0.00000 0.00009 0.00026 0.00034 -1.05184 D16 -1.05559 0.00000 0.00010 0.00021 0.00031 -1.05528 D17 -3.12483 0.00000 0.00009 0.00023 0.00033 -3.12450 D18 1.04160 0.00000 0.00009 0.00025 0.00034 1.04193 D19 1.02262 0.00000 -0.00001 0.00004 0.00003 1.02265 D20 3.10820 0.00000 -0.00001 0.00004 0.00003 3.10823 D21 -1.06296 0.00000 -0.00001 0.00003 0.00002 -1.06294 D22 -1.02262 0.00000 0.00001 -0.00004 -0.00003 -1.02265 D23 1.06296 0.00000 0.00001 -0.00003 -0.00002 1.06294 D24 -3.10820 0.00000 0.00001 -0.00004 -0.00003 -3.10823 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.05601 0.00000 0.00000 0.00001 0.00000 -1.05601 D27 1.05601 0.00000 0.00000 -0.00001 0.00000 1.05601 D28 1.05559 0.00000 -0.00010 -0.00021 -0.00031 1.05528 D29 -1.04160 0.00000 -0.00009 -0.00025 -0.00034 -1.04193 D30 3.12483 0.00000 -0.00009 -0.00023 -0.00033 3.12450 D31 -3.13381 0.00000 -0.00010 -0.00022 -0.00032 -3.13413 D32 1.05219 0.00000 -0.00009 -0.00026 -0.00034 1.05184 D33 -1.06457 0.00000 -0.00009 -0.00024 -0.00034 -1.06491 D34 -1.03338 0.00000 -0.00010 -0.00021 -0.00031 -1.03368 D35 -3.13057 0.00000 -0.00009 -0.00025 -0.00033 -3.13090 D36 1.03586 0.00000 -0.00009 -0.00023 -0.00032 1.03554 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000634 0.000060 NO RMS Displacement 0.000168 0.000040 NO Predicted change in Energy=-4.425432D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974863 0.739235 0.000000 2 1 0 -2.026903 1.359945 -0.894958 3 1 0 -2.791559 0.017800 0.000000 4 1 0 -2.026903 1.359945 0.894958 5 6 0 -0.585947 -0.886900 -1.237446 6 1 0 -0.656383 -0.250220 -2.119931 7 1 0 0.362462 -1.423454 -1.233473 8 1 0 -1.417530 -1.590840 -1.216200 9 6 0 0.468320 1.001810 0.000000 10 1 0 0.353873 1.628563 0.888766 11 1 0 0.353873 1.628563 -0.888766 12 6 0 -0.585947 -0.886900 1.237446 13 1 0 -1.417530 -1.590840 1.216200 14 1 0 0.362462 -1.423454 1.233473 15 1 0 -0.656383 -0.250220 2.119931 16 7 0 -0.666899 -0.018508 0.000000 17 6 0 1.776796 0.354362 0.000000 18 7 0 2.805586 -0.180703 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090384 0.000000 3 H 1.089706 1.785217 0.000000 4 H 1.090384 1.789916 1.785217 0.000000 5 C 2.470764 2.691090 2.685978 3.416404 0.000000 6 H 2.685427 2.443669 3.020748 3.682460 1.090460 7 H 3.414933 3.683879 3.680559 4.241060 1.089672 8 H 2.686822 3.030126 2.440250 3.679056 1.089731 9 C 2.457252 2.674948 3.405155 2.674948 2.491982 10 H 2.646473 2.986959 3.643927 2.395890 3.425142 11 H 2.646473 2.395890 3.643927 2.986959 2.707839 12 C 2.470764 3.416404 2.685978 2.691090 2.474893 13 H 2.686822 3.679056 2.440250 3.030126 2.684668 14 H 3.414933 4.241060 3.680559 3.683879 2.700521 15 H 2.685427 3.682460 3.020748 2.443669 3.417939 16 N 1.511603 2.133235 2.124969 2.133235 1.513913 17 C 3.771348 4.034882 4.580735 4.034882 2.941862 18 N 4.868159 5.150485 5.600663 5.150485 3.678652 6 7 8 9 10 6 H 0.000000 7 H 1.788947 0.000000 8 H 1.786991 1.787928 0.000000 9 C 2.706777 2.722971 3.428907 0.000000 10 H 3.688184 3.717363 4.234773 1.093537 0.000000 11 H 2.462968 3.071434 3.689124 1.093537 1.777533 12 C 3.417939 2.700521 2.684668 2.491982 2.707839 13 H 3.675102 3.032702 2.432399 3.428907 3.689124 14 H 3.695922 2.466946 3.032702 2.722971 3.071434 15 H 4.239862 3.695922 3.675102 2.706777 2.462968 16 N 2.132583 2.134225 2.124809 1.526359 2.131836 17 C 3.283289 2.585039 3.932768 1.459897 2.106705 18 N 4.060070 3.005785 4.615445 2.619380 3.173995 11 12 13 14 15 11 H 0.000000 12 C 3.425142 0.000000 13 H 4.234773 1.089731 0.000000 14 H 3.717363 1.089672 1.787928 0.000000 15 H 3.688184 1.090460 1.786991 1.788947 0.000000 16 N 2.131836 1.513913 2.124809 2.134225 2.132583 17 C 2.106705 2.941862 3.932768 2.585039 3.283289 18 N 3.173995 3.678652 4.615445 3.005785 4.060070 16 17 18 16 N 0.000000 17 C 2.471978 0.000000 18 N 3.476271 1.159613 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021577 1.844705 0.000000 2 1 0 0.658018 2.350486 0.894958 3 1 0 2.111132 1.826549 0.000000 4 1 0 0.658018 2.350486 -0.894958 5 6 0 1.021577 -0.293846 1.237446 6 1 0 0.661634 0.236025 2.119931 7 1 0 0.648890 -1.317796 1.233473 8 1 0 2.111090 -0.289031 1.216200 9 6 0 -1.006730 0.457601 0.000000 10 1 0 -1.326760 1.008508 -0.888766 11 1 0 -1.326760 1.008508 0.888766 12 6 0 1.021577 -0.293846 -1.237446 13 1 0 2.111090 -0.289031 -1.216200 14 1 0 0.648890 -1.317796 -1.233473 15 1 0 0.661634 0.236025 -2.119931 16 7 0 0.519142 0.419047 0.000000 17 6 0 -1.581187 -0.884523 0.000000 18 7 0 -2.015964 -1.959545 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766160 1.7564092 1.7396895 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057020401 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393762167 A.U. after 7 cycles NFock= 7 Conv=0.36D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002570 0.000005869 0.000000000 2 1 -0.000001155 -0.000002684 0.000005140 3 1 0.000000055 -0.000000262 0.000000000 4 1 -0.000001155 -0.000002684 -0.000005140 5 6 0.000002020 0.000002881 0.000002734 6 1 -0.000000232 -0.000000720 -0.000000743 7 1 0.000000105 0.000000311 -0.000000890 8 1 -0.000000125 -0.000000420 0.000000270 9 6 0.000004905 0.000007318 0.000000000 10 1 -0.000000723 -0.000000325 -0.000001066 11 1 -0.000000723 -0.000000325 0.000001066 12 6 0.000002020 0.000002881 -0.000002734 13 1 -0.000000125 -0.000000420 -0.000000270 14 1 0.000000105 0.000000311 0.000000890 15 1 -0.000000232 -0.000000720 0.000000743 16 7 -0.000005549 -0.000009393 0.000000000 17 6 0.000005462 -0.000005677 0.000000000 18 7 -0.000007223 0.000004057 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009393 RMS 0.000003001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008071 RMS 0.000001662 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 2 3 DE= -3.55D-09 DEPred=-4.43D-09 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.39D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00381 0.04370 Eigenvalues --- 0.04667 0.04872 0.04873 0.04903 0.05520 Eigenvalues --- 0.05668 0.05810 0.05814 0.05870 0.05894 Eigenvalues --- 0.05895 0.05975 0.14086 0.14256 0.14833 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16397 Eigenvalues --- 0.23704 0.26423 0.30759 0.30956 0.31206 Eigenvalues --- 0.34347 0.34407 0.34756 0.34760 0.34777 Eigenvalues --- 0.34827 0.34844 0.34848 0.34851 0.34879 Eigenvalues --- 0.36484 0.36979 1.29383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.83273282D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86889 0.11435 0.01677 Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.26D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 -0.00001 0.00000 -0.00001 -0.00001 2.06051 R2 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R3 2.06053 -0.00001 0.00000 -0.00001 -0.00001 2.06051 R4 2.85652 0.00000 0.00000 0.00000 0.00000 2.85651 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R8 2.86088 0.00000 0.00000 -0.00001 -0.00001 2.86087 R9 2.06649 0.00000 0.00000 0.00000 0.00000 2.06648 R10 2.06649 0.00000 0.00000 0.00000 0.00000 2.06648 R11 2.88440 0.00000 -0.00001 0.00003 0.00002 2.88442 R12 2.75881 0.00000 0.00000 0.00000 0.00000 2.75880 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.86088 0.00000 0.00000 -0.00001 -0.00001 2.86087 R17 2.19135 -0.00001 0.00000 0.00000 0.00000 2.19135 A1 1.91889 0.00000 0.00000 -0.00001 -0.00001 1.91888 A2 1.92553 0.00000 0.00000 0.00000 -0.00001 1.92552 A3 1.90356 0.00000 0.00000 0.00001 0.00001 1.90357 A4 1.91889 0.00000 0.00000 -0.00001 -0.00001 1.91888 A5 1.89297 0.00000 0.00000 0.00000 0.00000 1.89296 A6 1.90356 0.00000 0.00000 0.00001 0.00001 1.90357 A7 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A8 1.92160 0.00000 0.00000 -0.00001 0.00000 1.92159 A9 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A10 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A11 1.90287 0.00000 0.00000 0.00001 0.00001 1.90288 A12 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A13 1.89769 0.00000 -0.00001 0.00002 0.00001 1.89770 A14 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A15 1.92622 0.00000 0.00000 0.00000 0.00001 1.92623 A16 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A17 1.92622 0.00000 0.00000 0.00000 0.00001 1.92623 A18 1.94996 -0.00001 0.00000 -0.00002 -0.00002 1.94994 A19 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A20 1.92160 0.00000 0.00000 -0.00001 0.00000 1.92159 A21 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A22 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A23 1.90287 0.00000 0.00000 0.00001 0.00001 1.90288 A24 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A25 1.91114 0.00000 0.00000 0.00001 0.00001 1.91114 A26 1.88437 0.00000 0.00000 0.00000 0.00000 1.88437 A27 1.91114 0.00000 0.00000 0.00001 0.00001 1.91114 A28 1.92162 0.00000 0.00000 -0.00001 -0.00001 1.92161 A29 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A30 1.92162 0.00000 0.00000 -0.00001 -0.00001 1.92161 A31 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 A32 3.15149 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.04021 0.00000 0.00000 0.00001 0.00001 -1.04020 D2 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D3 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D4 1.04939 0.00000 0.00000 0.00001 0.00001 1.04940 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04939 0.00000 0.00000 -0.00001 -0.00001 -1.04940 D7 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D8 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D9 1.04021 0.00000 0.00000 -0.00001 -0.00001 1.04020 D10 1.03368 0.00000 -0.00003 -0.00003 -0.00005 1.03363 D11 -1.03554 0.00000 -0.00003 -0.00002 -0.00005 -1.03559 D12 3.13090 0.00000 -0.00003 -0.00001 -0.00004 3.13086 D13 3.13413 0.00000 -0.00003 -0.00002 -0.00005 3.13408 D14 1.06491 0.00000 -0.00003 -0.00002 -0.00005 1.06486 D15 -1.05184 0.00000 -0.00003 0.00000 -0.00004 -1.05188 D16 -1.05528 0.00000 -0.00003 -0.00002 -0.00005 -1.05533 D17 -3.12450 0.00000 -0.00003 -0.00002 -0.00005 -3.12455 D18 1.04193 0.00000 -0.00003 -0.00001 -0.00004 1.04190 D19 1.02265 0.00000 0.00000 0.00001 0.00000 1.02265 D20 3.10823 0.00000 -0.00001 0.00001 0.00001 3.10824 D21 -1.06294 0.00000 0.00000 0.00001 0.00000 -1.06294 D22 -1.02265 0.00000 0.00000 -0.00001 0.00000 -1.02265 D23 1.06294 0.00000 0.00000 -0.00001 0.00000 1.06294 D24 -3.10823 0.00000 0.00001 -0.00001 -0.00001 -3.10824 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D27 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D28 1.05528 0.00000 0.00003 0.00002 0.00005 1.05533 D29 -1.04193 0.00000 0.00003 0.00001 0.00004 -1.04190 D30 3.12450 0.00000 0.00003 0.00002 0.00005 3.12455 D31 -3.13413 0.00000 0.00003 0.00002 0.00005 -3.13408 D32 1.05184 0.00000 0.00003 0.00000 0.00004 1.05188 D33 -1.06491 0.00000 0.00003 0.00002 0.00005 -1.06486 D34 -1.03368 0.00000 0.00003 0.00003 0.00005 -1.03363 D35 -3.13090 0.00000 0.00003 0.00001 0.00004 -3.13086 D36 1.03554 0.00000 0.00003 0.00002 0.00005 1.03559 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000107 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-4.219185D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974864 0.739242 0.000000 2 1 0 -2.026915 1.359950 -0.894950 3 1 0 -2.791559 0.017805 0.000000 4 1 0 -2.026915 1.359950 0.894950 5 6 0 -0.585942 -0.886892 -1.237444 6 1 0 -0.656427 -0.250223 -2.119933 7 1 0 0.362487 -1.423411 -1.233497 8 1 0 -1.417497 -1.590865 -1.216174 9 6 0 0.468326 1.001816 0.000000 10 1 0 0.353884 1.628566 0.888767 11 1 0 0.353884 1.628566 -0.888767 12 6 0 -0.585942 -0.886892 1.237444 13 1 0 -1.417497 -1.590865 1.216174 14 1 0 0.362487 -1.423411 1.233497 15 1 0 -0.656427 -0.250223 2.119933 16 7 0 -0.666903 -0.018505 0.000000 17 6 0 1.776785 0.354335 0.000000 18 7 0 2.805557 -0.180759 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090377 0.000000 3 H 1.089706 1.785207 0.000000 4 H 1.090377 1.789900 1.785207 0.000000 5 C 2.470765 2.691097 2.685980 3.416402 0.000000 6 H 2.685411 2.443661 3.020719 3.682447 1.090460 7 H 3.414936 3.683877 3.680573 4.241064 1.089672 8 H 2.686845 3.030162 2.440276 3.679068 1.089731 9 C 2.457259 2.674962 3.405162 2.674962 2.491980 10 H 2.646483 2.986973 3.643935 2.395913 3.425139 11 H 2.646483 2.395913 3.643935 2.986973 2.707836 12 C 2.470765 3.416402 2.685980 2.691097 2.474888 13 H 2.686845 3.679068 2.440276 3.030162 2.684642 14 H 3.414936 4.241064 3.680573 3.683877 2.700541 15 H 2.685411 3.682447 3.020719 2.443661 3.417938 16 N 1.511602 2.133238 2.124966 2.133238 1.513908 17 C 3.771343 4.034889 4.580722 4.034889 2.941835 18 N 4.868144 5.150486 5.600636 5.150486 3.678607 6 7 8 9 10 6 H 0.000000 7 H 1.788945 0.000000 8 H 1.786989 1.787927 0.000000 9 C 2.706804 2.722948 3.428907 0.000000 10 H 3.688205 3.717344 4.234773 1.093535 0.000000 11 H 2.462996 3.071397 3.689136 1.093535 1.777534 12 C 3.417938 2.700541 2.684642 2.491980 2.707836 13 H 3.675073 3.032701 2.432349 3.428907 3.689136 14 H 3.695951 2.466995 3.032701 2.722948 3.071397 15 H 4.239867 3.695951 3.675073 2.706804 2.462996 16 N 2.132585 2.134226 2.124803 1.526368 2.131843 17 C 3.283311 2.584983 3.932725 1.459896 2.106708 18 N 4.060083 3.005710 4.615372 2.619376 3.173998 11 12 13 14 15 11 H 0.000000 12 C 3.425139 0.000000 13 H 4.234773 1.089731 0.000000 14 H 3.717344 1.089672 1.787927 0.000000 15 H 3.688205 1.090460 1.786989 1.788945 0.000000 16 N 2.131843 1.513908 2.124803 2.134226 2.132585 17 C 2.106708 2.941835 3.932725 2.584983 3.283311 18 N 3.173998 3.678607 4.615372 3.005710 4.060083 16 17 18 16 N 0.000000 17 C 2.471967 0.000000 18 N 3.476248 1.159611 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021563 1.844716 0.000000 2 1 0 0.658012 2.350501 0.894950 3 1 0 2.111118 1.826561 0.000000 4 1 0 0.658012 2.350501 -0.894950 5 6 0 1.021563 -0.293838 1.237444 6 1 0 0.661663 0.236055 2.119933 7 1 0 0.648840 -1.317775 1.233497 8 1 0 2.111076 -0.289063 1.216174 9 6 0 -1.006746 0.457602 0.000000 10 1 0 -1.326779 1.008502 -0.888767 11 1 0 -1.326779 1.008502 0.888767 12 6 0 1.021563 -0.293838 -1.237444 13 1 0 2.111076 -0.289063 -1.216174 14 1 0 0.648840 -1.317775 -1.233497 15 1 0 0.661663 0.236055 -2.119933 16 7 0 0.519135 0.419055 0.000000 17 6 0 -1.581166 -0.884538 0.000000 18 7 0 -2.015906 -1.959572 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766233 1.7564257 1.7397050 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9062662059 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393762167 A.U. after 7 cycles NFock= 7 Conv=0.26D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000624 -0.000000026 0.000000000 2 1 -0.000000028 -0.000000666 0.000000699 3 1 -0.000000162 -0.000000512 0.000000000 4 1 -0.000000028 -0.000000666 -0.000000699 5 6 -0.000000002 0.000000754 0.000000825 6 1 -0.000000039 -0.000000056 -0.000000061 7 1 0.000000009 0.000000222 -0.000000099 8 1 0.000000080 -0.000000314 -0.000000114 9 6 0.000002594 0.000002596 0.000000000 10 1 -0.000000703 0.000000237 -0.000000397 11 1 -0.000000703 0.000000237 0.000000397 12 6 -0.000000002 0.000000754 -0.000000825 13 1 0.000000080 -0.000000314 0.000000114 14 1 0.000000009 0.000000222 0.000000099 15 1 -0.000000039 -0.000000056 0.000000061 16 7 -0.000001695 -0.000002869 0.000000000 17 6 0.000001587 -0.000000756 0.000000000 18 7 -0.000001580 0.000001213 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002938 RMS 0.000000468 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 2 3 4 DE= -4.41D-10 DEPred=-4.22D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.09D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00375 0.04560 Eigenvalues --- 0.04826 0.04861 0.04872 0.04903 0.05521 Eigenvalues --- 0.05752 0.05807 0.05814 0.05870 0.05889 Eigenvalues --- 0.05894 0.06040 0.13137 0.14256 0.14521 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16053 0.16948 Eigenvalues --- 0.21455 0.24915 0.30806 0.30956 0.31391 Eigenvalues --- 0.34346 0.34407 0.34718 0.34758 0.34760 Eigenvalues --- 0.34777 0.34827 0.34844 0.34851 0.34858 Eigenvalues --- 0.35773 0.37120 1.27194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.00160159D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.17560 -0.15765 -0.01586 -0.00209 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R2 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R3 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R4 2.85651 0.00000 0.00000 0.00000 -0.00001 2.85651 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R8 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R9 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R10 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R11 2.88442 0.00000 0.00000 0.00001 0.00002 2.88443 R12 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A2 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A3 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A4 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A5 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A6 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A7 1.92481 0.00000 0.00000 0.00000 0.00000 1.92480 A8 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A9 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A10 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A11 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A12 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A13 1.89770 0.00000 0.00000 0.00000 0.00000 1.89770 A14 1.88104 0.00000 0.00000 0.00000 0.00000 1.88103 A15 1.92623 0.00000 0.00000 0.00000 0.00001 1.92623 A16 1.88104 0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.92623 0.00000 0.00000 0.00000 0.00001 1.92623 A18 1.94994 0.00000 0.00000 0.00000 0.00000 1.94994 A19 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A20 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A21 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A22 1.92481 0.00000 0.00000 0.00000 0.00000 1.92480 A23 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A24 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A25 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A26 1.88437 0.00000 0.00000 0.00000 0.00000 1.88436 A27 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A28 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A29 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 3.12401 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D2 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D3 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D4 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04940 0.00000 0.00000 0.00000 0.00000 -1.04940 D7 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D8 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D9 1.04020 0.00000 0.00000 0.00000 0.00000 1.04020 D10 1.03363 0.00000 -0.00001 0.00000 -0.00001 1.03362 D11 -1.03559 0.00000 -0.00001 0.00000 0.00000 -1.03560 D12 3.13086 0.00000 0.00000 -0.00001 -0.00001 3.13084 D13 3.13408 0.00000 0.00000 0.00000 -0.00001 3.13407 D14 1.06486 0.00000 0.00000 0.00000 0.00000 1.06485 D15 -1.05188 0.00000 0.00000 -0.00001 -0.00001 -1.05189 D16 -1.05533 0.00000 0.00000 0.00000 -0.00001 -1.05534 D17 -3.12455 0.00000 0.00000 0.00000 0.00000 -3.12455 D18 1.04190 0.00000 0.00000 -0.00001 -0.00001 1.04189 D19 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D20 3.10824 0.00000 0.00000 -0.00001 -0.00001 3.10823 D21 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06293 D22 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D23 1.06294 0.00000 0.00000 0.00000 0.00000 1.06293 D24 -3.10824 0.00000 0.00000 0.00001 0.00001 -3.10823 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D27 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D28 1.05533 0.00000 0.00000 0.00000 0.00001 1.05534 D29 -1.04190 0.00000 0.00000 0.00001 0.00001 -1.04189 D30 3.12455 0.00000 0.00000 0.00000 0.00000 3.12455 D31 -3.13408 0.00000 0.00000 0.00000 0.00001 -3.13407 D32 1.05188 0.00000 0.00000 0.00001 0.00001 1.05189 D33 -1.06486 0.00000 0.00000 0.00000 0.00000 -1.06485 D34 -1.03363 0.00000 0.00001 0.00000 0.00001 -1.03362 D35 -3.13086 0.00000 0.00000 0.00001 0.00001 -3.13084 D36 1.03559 0.00000 0.00001 0.00000 0.00000 1.03560 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000021 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-5.006030D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5264 -DE/DX = 0.0 ! ! R12 R(9,17) 1.4599 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9439 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.324 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0667 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9439 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.4587 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0667 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2832 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0991 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.8526 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2446 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0268 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.2878 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.7303 -DE/DX = 0.0 ! ! A14 A(10,9,16) 107.7755 -DE/DX = 0.0 ! ! A15 A(10,9,17) 110.3646 -DE/DX = 0.0 ! ! A16 A(11,9,16) 107.7755 -DE/DX = 0.0 ! ! A17 A(11,9,17) 110.3646 -DE/DX = 0.0 ! ! A18 A(16,9,17) 111.7233 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2446 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0991 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.2878 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2832 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0268 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.8526 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.5005 -DE/DX = 0.0 ! ! A26 A(1,16,9) 107.9663 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5005 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.6475 -DE/DX = 0.0 ! ! A30 A(9,16,12) 110.1 -DE/DX = 0.0 ! ! A31 L(9,17,18,7,-1) 178.9923 -DE/DX = 0.0 ! ! A32 L(9,17,18,7,-2) 180.5675 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -59.5993 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 60.2747 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -179.8513 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 60.126 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -60.126 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 179.8513 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -60.2747 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 59.5993 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.2226 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -59.3351 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 179.3848 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.5694 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 61.0118 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -60.2683 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.466 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -179.0237 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) 59.6962 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 58.5936 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 178.0889 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) -60.9017 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -58.5936 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 60.9017 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) -178.0889 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) 180.0 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) -60.5047 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) 60.5047 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 60.466 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -59.6962 -DE/DX = 0.0 ! ! D30 D(13,12,16,9) 179.0237 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -179.5694 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 60.2683 -DE/DX = 0.0 ! ! D33 D(14,12,16,9) -61.0118 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) -59.2226 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -179.3848 -DE/DX = 0.0 ! ! D36 D(15,12,16,9) 59.3351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974864 0.739242 0.000000 2 1 0 -2.026915 1.359950 -0.894950 3 1 0 -2.791559 0.017805 0.000000 4 1 0 -2.026915 1.359950 0.894950 5 6 0 -0.585942 -0.886892 -1.237444 6 1 0 -0.656427 -0.250223 -2.119933 7 1 0 0.362487 -1.423411 -1.233497 8 1 0 -1.417497 -1.590865 -1.216174 9 6 0 0.468326 1.001816 0.000000 10 1 0 0.353884 1.628566 0.888767 11 1 0 0.353884 1.628566 -0.888767 12 6 0 -0.585942 -0.886892 1.237444 13 1 0 -1.417497 -1.590865 1.216174 14 1 0 0.362487 -1.423411 1.233497 15 1 0 -0.656427 -0.250223 2.119933 16 7 0 -0.666903 -0.018505 0.000000 17 6 0 1.776785 0.354335 0.000000 18 7 0 2.805557 -0.180759 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090377 0.000000 3 H 1.089706 1.785207 0.000000 4 H 1.090377 1.789900 1.785207 0.000000 5 C 2.470765 2.691097 2.685980 3.416402 0.000000 6 H 2.685411 2.443661 3.020719 3.682447 1.090460 7 H 3.414936 3.683877 3.680573 4.241064 1.089672 8 H 2.686845 3.030162 2.440276 3.679068 1.089731 9 C 2.457259 2.674962 3.405162 2.674962 2.491980 10 H 2.646483 2.986973 3.643935 2.395913 3.425139 11 H 2.646483 2.395913 3.643935 2.986973 2.707836 12 C 2.470765 3.416402 2.685980 2.691097 2.474888 13 H 2.686845 3.679068 2.440276 3.030162 2.684642 14 H 3.414936 4.241064 3.680573 3.683877 2.700541 15 H 2.685411 3.682447 3.020719 2.443661 3.417938 16 N 1.511602 2.133238 2.124966 2.133238 1.513908 17 C 3.771343 4.034889 4.580722 4.034889 2.941835 18 N 4.868144 5.150486 5.600636 5.150486 3.678607 6 7 8 9 10 6 H 0.000000 7 H 1.788945 0.000000 8 H 1.786989 1.787927 0.000000 9 C 2.706804 2.722948 3.428907 0.000000 10 H 3.688205 3.717344 4.234773 1.093535 0.000000 11 H 2.462996 3.071397 3.689136 1.093535 1.777534 12 C 3.417938 2.700541 2.684642 2.491980 2.707836 13 H 3.675073 3.032701 2.432349 3.428907 3.689136 14 H 3.695951 2.466995 3.032701 2.722948 3.071397 15 H 4.239867 3.695951 3.675073 2.706804 2.462996 16 N 2.132585 2.134226 2.124803 1.526368 2.131843 17 C 3.283311 2.584983 3.932725 1.459896 2.106708 18 N 4.060083 3.005710 4.615372 2.619376 3.173998 11 12 13 14 15 11 H 0.000000 12 C 3.425139 0.000000 13 H 4.234773 1.089731 0.000000 14 H 3.717344 1.089672 1.787927 0.000000 15 H 3.688205 1.090460 1.786989 1.788945 0.000000 16 N 2.131843 1.513908 2.124803 2.134226 2.132585 17 C 2.106708 2.941835 3.932725 2.584983 3.283311 18 N 3.173998 3.678607 4.615372 3.005710 4.060083 16 17 18 16 N 0.000000 17 C 2.471967 0.000000 18 N 3.476248 1.159611 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021563 1.844716 0.000000 2 1 0 0.658012 2.350501 0.894950 3 1 0 2.111118 1.826561 0.000000 4 1 0 0.658012 2.350501 -0.894950 5 6 0 1.021563 -0.293838 1.237444 6 1 0 0.661663 0.236055 2.119933 7 1 0 0.648840 -1.317775 1.233497 8 1 0 2.111076 -0.289063 1.216174 9 6 0 -1.006746 0.457602 0.000000 10 1 0 -1.326779 1.008502 -0.888767 11 1 0 -1.326779 1.008502 0.888767 12 6 0 1.021563 -0.293838 -1.237444 13 1 0 2.111076 -0.289063 -1.216174 14 1 0 0.648840 -1.317775 -1.233497 15 1 0 0.661663 0.236055 -2.119933 16 7 0 0.519135 0.419055 0.000000 17 6 0 -1.581166 -0.884538 0.000000 18 7 0 -2.015906 -1.959572 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766233 1.7564257 1.7397050 ********************************************************************** 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') 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Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55028 1.60005 1.60937 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86803 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90877 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10271 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45534 2.46556 2.47903 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67042 2.67451 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73173 2.76834 2.80023 2.94404 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90479 3.97323 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926288 0.389360 0.391930 0.389360 -0.043510 -0.002728 2 H 0.389360 0.495962 -0.022244 -0.023095 -0.002932 0.003107 3 H 0.391930 -0.022244 0.488265 -0.022244 -0.003010 -0.000379 4 H 0.389360 -0.023095 -0.022244 0.495962 0.003738 0.000011 5 C -0.043510 -0.002932 -0.003010 0.003738 4.953247 0.388589 6 H -0.002728 0.003107 -0.000379 0.000011 0.388589 0.497752 7 H 0.003515 0.000025 -0.000007 -0.000174 0.387880 -0.021643 8 H -0.002941 -0.000404 0.002966 0.000032 0.389953 -0.022773 9 C -0.045879 -0.003098 0.003615 -0.003098 -0.042358 -0.001305 10 H -0.002246 -0.000470 -0.000018 0.003454 0.003578 0.000016 11 H -0.002246 0.003454 -0.000018 -0.000470 -0.002918 0.003120 12 C -0.043510 0.003738 -0.003010 -0.002932 -0.044240 0.003663 13 H -0.002941 0.000032 0.002966 -0.000404 -0.003285 0.000030 14 H 0.003515 -0.000174 -0.000007 0.000025 -0.002683 0.000029 15 H -0.002728 0.000011 -0.000379 0.003107 0.003663 -0.000188 16 N 0.234960 -0.028731 -0.028043 -0.028731 0.229814 -0.029743 17 C 0.004182 0.000126 -0.000216 0.000126 -0.005727 -0.001203 18 N -0.000043 0.000001 0.000000 0.000001 -0.001584 -0.000019 7 8 9 10 11 12 1 C 0.003515 -0.002941 -0.045879 -0.002246 -0.002246 -0.043510 2 H 0.000025 -0.000404 -0.003098 -0.000470 0.003454 0.003738 3 H -0.000007 0.002966 0.003615 -0.000018 -0.000018 -0.003010 4 H -0.000174 0.000032 -0.003098 0.003454 -0.000470 -0.002932 5 C 0.387880 0.389953 -0.042358 0.003578 -0.002918 -0.044240 6 H -0.021643 -0.022773 -0.001305 0.000016 0.003120 0.003663 7 H 0.469174 -0.020524 -0.006127 0.000103 -0.000257 -0.002683 8 H -0.020524 0.490770 0.003877 -0.000144 -0.000047 -0.003285 9 C -0.006127 0.003877 5.056419 0.386243 0.386243 -0.042358 10 H 0.000103 -0.000144 0.386243 0.471657 -0.020932 -0.002918 11 H -0.000257 -0.000047 0.386243 -0.020932 0.471657 0.003578 12 C -0.002683 -0.003285 -0.042358 -0.002918 0.003578 4.953247 13 H -0.000363 0.003274 0.003877 -0.000047 -0.000144 0.389953 14 H 0.002660 -0.000363 -0.006127 -0.000257 0.000103 0.387880 15 H 0.000029 0.000030 -0.001305 0.003120 0.000016 0.388589 16 N -0.027986 -0.028144 0.221242 -0.031020 -0.031020 0.229814 17 C 0.009688 0.000176 0.258833 -0.029258 -0.029258 -0.005727 18 N 0.002228 0.000025 -0.080163 -0.000374 -0.000374 -0.001584 13 14 15 16 17 18 1 C -0.002941 0.003515 -0.002728 0.234960 0.004182 -0.000043 2 H 0.000032 -0.000174 0.000011 -0.028731 0.000126 0.000001 3 H 0.002966 -0.000007 -0.000379 -0.028043 -0.000216 0.000000 4 H -0.000404 0.000025 0.003107 -0.028731 0.000126 0.000001 5 C -0.003285 -0.002683 0.003663 0.229814 -0.005727 -0.001584 6 H 0.000030 0.000029 -0.000188 -0.029743 -0.001203 -0.000019 7 H -0.000363 0.002660 0.000029 -0.027986 0.009688 0.002228 8 H 0.003274 -0.000363 0.000030 -0.028144 0.000176 0.000025 9 C 0.003877 -0.006127 -0.001305 0.221242 0.258833 -0.080163 10 H -0.000047 -0.000257 0.003120 -0.031020 -0.029258 -0.000374 11 H -0.000144 0.000103 0.000016 -0.031020 -0.029258 -0.000374 12 C 0.389953 0.387880 0.388589 0.229814 -0.005727 -0.001584 13 H 0.490770 -0.020524 -0.022773 -0.028144 0.000176 0.000025 14 H -0.020524 0.469174 -0.021643 -0.027986 0.009688 0.002228 15 H -0.022773 -0.021643 0.497752 -0.029743 -0.001203 -0.000019 16 N -0.028144 -0.027986 -0.029743 6.853268 -0.037540 -0.001096 17 C 0.000176 0.009688 -0.001203 -0.037540 4.680699 0.792316 18 N 0.000025 0.002228 -0.000019 -0.001096 0.792316 6.682911 Mulliken charges: 1 1 C -0.194337 2 H 0.185332 3 H 0.189832 4 H 0.185332 5 C -0.208215 6 H 0.183666 7 H 0.204461 8 H 0.187523 9 C -0.088532 10 H 0.219514 11 H 0.219514 12 C -0.208215 13 H 0.187523 14 H 0.204461 15 H 0.183666 16 N -0.411170 17 C 0.354124 18 N -0.394478 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366158 5 C 0.367435 9 C 0.350497 12 C 0.367435 16 N -0.411170 17 C 0.354124 18 N -0.394478 Electronic spatial extent (au): = 802.1993 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6588 Y= 4.4542 Z= 0.0000 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0209 YY= -38.5522 ZZ= -34.6166 XY= -3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3757 YY= -2.1557 ZZ= 1.7800 XY= -3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8635 YYY= 24.6298 ZZZ= 0.0000 XYY= 15.9685 XXY= 14.3827 XXZ= 0.0000 XZZ= 5.0182 YZZ= 2.9729 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0171 YYYY= -380.1929 ZZZZ= -178.0706 XXXY= -120.5866 XXXZ= 0.0000 YYYX= -119.2830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1858 XXZZ= -101.4396 YYZZ= -89.2345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -38.9176 N-N= 3.159062662059D+02 E-N=-1.330071493066D+03 KE= 3.033943235741D+02 Symmetry A' KE= 2.542687258508D+02 Symmetry A" KE= 4.912559772331D+01 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\13 -Feb-2015\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9\\[N(CH3)3(CH2CN)]+ Optimisation+freque ncy\\1,1\C,-1.9748638547,0.7392415363,0.\H,-2.0269150526,1.3599495071, -0.894949852\H,-2.791558505,0.0178054412,0.\H,-2.0269150526,1.35994950 71,0.894949852\C,-0.5859416713,-0.8868917166,-1.2374439543\H,-0.656426 887,-0.2502231019,-2.1199334021\H,0.3624866478,-1.423410817,-1.2334972 669\H,-1.4174968662,-1.590864861,-1.2161743465\C,0.4683261747,1.001816 3291,0.\H,0.3538839106,1.6285663237,0.8887672479\H,0.3538839106,1.6285 663237,-0.8887672479\C,-0.5859416713,-0.8868917166,1.2374439543\H,-1.4 174968662,-1.590864861,1.2161743465\H,0.3624866478,-1.423410817,1.2334 972669\H,-0.656426887,-0.2502231019,2.1199334021\N,-0.6669026963,-0.01 85045235,0.\C,1.7767853301,0.3543354634,0.\N,2.8055567406,-0.180759321 ,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-306.3937622\RMSD=2.600e-1 0\RMSF=8.440e-07\Dipole=-2.2327006,0.3976345,0.\Quadrupole=-3.3501213, 2.0267302,1.3233911,1.3783696,0.,0.\PG=CS [SG(C3H1N2),X(C2H10)]\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 5 minutes 15.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 13 08:54:54 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------------------------- [N(CH3)3(CH2CN)]+ Optimisation+frequency ---------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9748638547,0.7392415363,0. H,0,-2.0269150526,1.3599495071,-0.894949852 H,0,-2.791558505,0.0178054412,0. H,0,-2.0269150526,1.3599495071,0.894949852 C,0,-0.5859416713,-0.8868917166,-1.2374439543 H,0,-0.656426887,-0.2502231019,-2.1199334021 H,0,0.3624866478,-1.423410817,-1.2334972669 H,0,-1.4174968662,-1.590864861,-1.2161743465 C,0,0.4683261747,1.0018163291,0. H,0,0.3538839106,1.6285663237,0.8887672479 H,0,0.3538839106,1.6285663237,-0.8887672479 C,0,-0.5859416713,-0.8868917166,1.2374439543 H,0,-1.4174968662,-1.590864861,1.2161743465 H,0,0.3624866478,-1.423410817,1.2334972669 H,0,-0.656426887,-0.2502231019,2.1199334021 N,0,-0.6669026963,-0.0185045235,0. C,0,1.7767853301,0.3543354634,0. N,0,2.8055567406,-0.180759321,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5116 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5139 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0935 calculate D2E/DX2 analytically ! ! R11 R(9,16) 1.5264 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.4599 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5139 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.9439 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.324 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.0667 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.9439 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 108.4587 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 109.0667 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.2832 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0991 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 108.8526 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.2446 calculate D2E/DX2 analytically ! ! A11 A(7,5,16) 109.0268 calculate D2E/DX2 analytically ! ! A12 A(8,5,16) 108.2878 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 108.7303 calculate D2E/DX2 analytically ! ! A14 A(10,9,16) 107.7755 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 110.3646 calculate D2E/DX2 analytically ! ! A16 A(11,9,16) 107.7755 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 110.3646 calculate D2E/DX2 analytically ! ! A18 A(16,9,17) 111.7233 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 110.2446 calculate D2E/DX2 analytically ! ! A20 A(13,12,15) 110.0991 calculate D2E/DX2 analytically ! ! A21 A(13,12,16) 108.2878 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.2832 calculate D2E/DX2 analytically ! ! A23 A(14,12,16) 109.0268 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 108.8526 calculate D2E/DX2 analytically ! ! A25 A(1,16,5) 109.5005 calculate D2E/DX2 analytically ! ! A26 A(1,16,9) 107.9663 calculate D2E/DX2 analytically ! ! A27 A(1,16,12) 109.5005 calculate D2E/DX2 analytically ! ! A28 A(5,16,9) 110.1 calculate D2E/DX2 analytically ! ! A29 A(5,16,12) 109.6475 calculate D2E/DX2 analytically ! ! A30 A(9,16,12) 110.1 calculate D2E/DX2 analytically ! ! A31 L(9,17,18,7,-1) 178.9923 calculate D2E/DX2 analytically ! ! A32 L(9,17,18,7,-2) 180.5675 calculate D2E/DX2 analytically ! ! D1 D(2,1,16,5) -59.5993 calculate D2E/DX2 analytically ! ! D2 D(2,1,16,9) 60.2747 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,12) -179.8513 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,5) 60.126 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,12) -60.126 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,5) 179.8513 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,9) -60.2747 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,12) 59.5993 calculate D2E/DX2 analytically ! ! D10 D(6,5,16,1) 59.2226 calculate D2E/DX2 analytically ! ! D11 D(6,5,16,9) -59.3351 calculate D2E/DX2 analytically ! ! D12 D(6,5,16,12) 179.3848 calculate D2E/DX2 analytically ! ! D13 D(7,5,16,1) 179.5694 calculate D2E/DX2 analytically ! ! D14 D(7,5,16,9) 61.0118 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,12) -60.2683 calculate D2E/DX2 analytically ! ! D16 D(8,5,16,1) -60.466 calculate D2E/DX2 analytically ! ! D17 D(8,5,16,9) -179.0237 calculate D2E/DX2 analytically ! ! D18 D(8,5,16,12) 59.6962 calculate D2E/DX2 analytically ! ! D19 D(10,9,16,1) 58.5936 calculate D2E/DX2 analytically ! ! D20 D(10,9,16,5) 178.0889 calculate D2E/DX2 analytically ! ! D21 D(10,9,16,12) -60.9017 calculate D2E/DX2 analytically ! ! D22 D(11,9,16,1) -58.5936 calculate D2E/DX2 analytically ! ! D23 D(11,9,16,5) 60.9017 calculate D2E/DX2 analytically ! ! D24 D(11,9,16,12) -178.0889 calculate D2E/DX2 analytically ! ! D25 D(17,9,16,1) 180.0 calculate D2E/DX2 analytically ! ! D26 D(17,9,16,5) -60.5047 calculate D2E/DX2 analytically ! ! D27 D(17,9,16,12) 60.5047 calculate D2E/DX2 analytically ! ! D28 D(13,12,16,1) 60.466 calculate D2E/DX2 analytically ! ! D29 D(13,12,16,5) -59.6962 calculate D2E/DX2 analytically ! ! D30 D(13,12,16,9) 179.0237 calculate D2E/DX2 analytically ! ! D31 D(14,12,16,1) -179.5694 calculate D2E/DX2 analytically ! ! D32 D(14,12,16,5) 60.2683 calculate D2E/DX2 analytically ! ! D33 D(14,12,16,9) -61.0118 calculate D2E/DX2 analytically ! ! D34 D(15,12,16,1) -59.2226 calculate D2E/DX2 analytically ! ! D35 D(15,12,16,5) -179.3848 calculate D2E/DX2 analytically ! ! D36 D(15,12,16,9) 59.3351 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 -1.974864 0.739242 0.000000 2 1 0 -2.026915 1.359950 -0.894950 3 1 0 -2.791559 0.017805 0.000000 4 1 0 -2.026915 1.359950 0.894950 5 6 0 -0.585942 -0.886892 -1.237444 6 1 0 -0.656427 -0.250223 -2.119933 7 1 0 0.362487 -1.423411 -1.233497 8 1 0 -1.417497 -1.590865 -1.216174 9 6 0 0.468326 1.001816 0.000000 10 1 0 0.353884 1.628566 0.888767 11 1 0 0.353884 1.628566 -0.888767 12 6 0 -0.585942 -0.886892 1.237444 13 1 0 -1.417497 -1.590865 1.216174 14 1 0 0.362487 -1.423411 1.233497 15 1 0 -0.656427 -0.250223 2.119933 16 7 0 -0.666903 -0.018505 0.000000 17 6 0 1.776785 0.354335 0.000000 18 7 0 2.805557 -0.180759 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090377 0.000000 3 H 1.089706 1.785207 0.000000 4 H 1.090377 1.789900 1.785207 0.000000 5 C 2.470765 2.691097 2.685980 3.416402 0.000000 6 H 2.685411 2.443661 3.020719 3.682447 1.090460 7 H 3.414936 3.683877 3.680573 4.241064 1.089672 8 H 2.686845 3.030162 2.440276 3.679068 1.089731 9 C 2.457259 2.674962 3.405162 2.674962 2.491980 10 H 2.646483 2.986973 3.643935 2.395913 3.425139 11 H 2.646483 2.395913 3.643935 2.986973 2.707836 12 C 2.470765 3.416402 2.685980 2.691097 2.474888 13 H 2.686845 3.679068 2.440276 3.030162 2.684642 14 H 3.414936 4.241064 3.680573 3.683877 2.700541 15 H 2.685411 3.682447 3.020719 2.443661 3.417938 16 N 1.511602 2.133238 2.124966 2.133238 1.513908 17 C 3.771343 4.034889 4.580722 4.034889 2.941835 18 N 4.868144 5.150486 5.600636 5.150486 3.678607 6 7 8 9 10 6 H 0.000000 7 H 1.788945 0.000000 8 H 1.786989 1.787927 0.000000 9 C 2.706804 2.722948 3.428907 0.000000 10 H 3.688205 3.717344 4.234773 1.093535 0.000000 11 H 2.462996 3.071397 3.689136 1.093535 1.777534 12 C 3.417938 2.700541 2.684642 2.491980 2.707836 13 H 3.675073 3.032701 2.432349 3.428907 3.689136 14 H 3.695951 2.466995 3.032701 2.722948 3.071397 15 H 4.239867 3.695951 3.675073 2.706804 2.462996 16 N 2.132585 2.134226 2.124803 1.526368 2.131843 17 C 3.283311 2.584983 3.932725 1.459896 2.106708 18 N 4.060083 3.005710 4.615372 2.619376 3.173998 11 12 13 14 15 11 H 0.000000 12 C 3.425139 0.000000 13 H 4.234773 1.089731 0.000000 14 H 3.717344 1.089672 1.787927 0.000000 15 H 3.688205 1.090460 1.786989 1.788945 0.000000 16 N 2.131843 1.513908 2.124803 2.134226 2.132585 17 C 2.106708 2.941835 3.932725 2.584983 3.283311 18 N 3.173998 3.678607 4.615372 3.005710 4.060083 16 17 18 16 N 0.000000 17 C 2.471967 0.000000 18 N 3.476248 1.159611 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021563 1.844716 0.000000 2 1 0 0.658012 2.350501 0.894950 3 1 0 2.111118 1.826561 0.000000 4 1 0 0.658012 2.350501 -0.894950 5 6 0 1.021563 -0.293838 1.237444 6 1 0 0.661663 0.236055 2.119933 7 1 0 0.648840 -1.317775 1.233497 8 1 0 2.111076 -0.289063 1.216174 9 6 0 -1.006746 0.457602 0.000000 10 1 0 -1.326779 1.008502 -0.888767 11 1 0 -1.326779 1.008502 0.888767 12 6 0 1.021563 -0.293838 -1.237444 13 1 0 2.111076 -0.289063 -1.216174 14 1 0 0.648840 -1.317775 -1.233497 15 1 0 0.661663 0.236055 -2.119933 16 7 0 0.519135 0.419055 0.000000 17 6 0 -1.581166 -0.884538 0.000000 18 7 0 -2.015906 -1.959572 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766233 1.7564257 1.7397050 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9062662059 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393762167 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=124629429. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.21D-15 2.56D-09 XBig12= 4.87D+01 3.11D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.21D-15 2.56D-09 XBig12= 8.85D+00 6.82D-01. 39 vectors produced by pass 2 Test12= 9.21D-15 2.56D-09 XBig12= 1.12D-01 5.82D-02. 39 vectors produced by pass 3 Test12= 9.21D-15 2.56D-09 XBig12= 5.73D-04 6.47D-03. 39 vectors produced by pass 4 Test12= 9.21D-15 2.56D-09 XBig12= 1.15D-06 1.37D-04. 30 vectors produced by pass 5 Test12= 9.21D-15 2.56D-09 XBig12= 9.05D-10 4.61D-06. 3 vectors produced by pass 6 Test12= 9.21D-15 2.56D-09 XBig12= 8.26D-13 1.23D-07. 2 vectors produced by pass 7 Test12= 9.21D-15 2.56D-09 XBig12= 8.78D-16 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 230 with 39 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55028 1.60005 1.60937 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86803 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90877 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10271 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45534 2.46556 2.47903 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67042 2.67451 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73173 2.76834 2.80023 2.94404 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90479 3.97323 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926288 0.389360 0.391930 0.389360 -0.043510 -0.002728 2 H 0.389360 0.495962 -0.022244 -0.023095 -0.002932 0.003107 3 H 0.391930 -0.022244 0.488265 -0.022244 -0.003010 -0.000379 4 H 0.389360 -0.023095 -0.022244 0.495962 0.003738 0.000011 5 C -0.043510 -0.002932 -0.003010 0.003738 4.953247 0.388589 6 H -0.002728 0.003107 -0.000379 0.000011 0.388589 0.497752 7 H 0.003515 0.000025 -0.000007 -0.000174 0.387880 -0.021643 8 H -0.002941 -0.000404 0.002966 0.000032 0.389953 -0.022773 9 C -0.045879 -0.003098 0.003615 -0.003098 -0.042358 -0.001305 10 H -0.002246 -0.000470 -0.000018 0.003454 0.003578 0.000016 11 H -0.002246 0.003454 -0.000018 -0.000470 -0.002918 0.003120 12 C -0.043510 0.003738 -0.003010 -0.002932 -0.044240 0.003663 13 H -0.002941 0.000032 0.002966 -0.000404 -0.003285 0.000030 14 H 0.003515 -0.000174 -0.000007 0.000025 -0.002683 0.000029 15 H -0.002728 0.000011 -0.000379 0.003107 0.003663 -0.000188 16 N 0.234960 -0.028731 -0.028043 -0.028731 0.229814 -0.029743 17 C 0.004182 0.000126 -0.000216 0.000126 -0.005727 -0.001203 18 N -0.000043 0.000001 0.000000 0.000001 -0.001584 -0.000019 7 8 9 10 11 12 1 C 0.003515 -0.002941 -0.045879 -0.002246 -0.002246 -0.043510 2 H 0.000025 -0.000404 -0.003098 -0.000470 0.003454 0.003738 3 H -0.000007 0.002966 0.003615 -0.000018 -0.000018 -0.003010 4 H -0.000174 0.000032 -0.003098 0.003454 -0.000470 -0.002932 5 C 0.387880 0.389953 -0.042358 0.003578 -0.002918 -0.044240 6 H -0.021643 -0.022773 -0.001305 0.000016 0.003120 0.003663 7 H 0.469174 -0.020524 -0.006127 0.000103 -0.000257 -0.002683 8 H -0.020524 0.490770 0.003877 -0.000144 -0.000047 -0.003285 9 C -0.006127 0.003877 5.056419 0.386243 0.386243 -0.042358 10 H 0.000103 -0.000144 0.386243 0.471657 -0.020932 -0.002918 11 H -0.000257 -0.000047 0.386243 -0.020932 0.471657 0.003578 12 C -0.002683 -0.003285 -0.042358 -0.002918 0.003578 4.953247 13 H -0.000363 0.003274 0.003877 -0.000047 -0.000144 0.389953 14 H 0.002660 -0.000363 -0.006127 -0.000257 0.000103 0.387880 15 H 0.000029 0.000030 -0.001305 0.003120 0.000016 0.388589 16 N -0.027986 -0.028144 0.221242 -0.031020 -0.031020 0.229814 17 C 0.009688 0.000176 0.258833 -0.029258 -0.029258 -0.005727 18 N 0.002228 0.000025 -0.080163 -0.000374 -0.000374 -0.001584 13 14 15 16 17 18 1 C -0.002941 0.003515 -0.002728 0.234960 0.004182 -0.000043 2 H 0.000032 -0.000174 0.000011 -0.028731 0.000126 0.000001 3 H 0.002966 -0.000007 -0.000379 -0.028043 -0.000216 0.000000 4 H -0.000404 0.000025 0.003107 -0.028731 0.000126 0.000001 5 C -0.003285 -0.002683 0.003663 0.229814 -0.005727 -0.001584 6 H 0.000030 0.000029 -0.000188 -0.029743 -0.001203 -0.000019 7 H -0.000363 0.002660 0.000029 -0.027986 0.009688 0.002228 8 H 0.003274 -0.000363 0.000030 -0.028144 0.000176 0.000025 9 C 0.003877 -0.006127 -0.001305 0.221242 0.258833 -0.080163 10 H -0.000047 -0.000257 0.003120 -0.031020 -0.029258 -0.000374 11 H -0.000144 0.000103 0.000016 -0.031020 -0.029258 -0.000374 12 C 0.389953 0.387880 0.388589 0.229814 -0.005727 -0.001584 13 H 0.490770 -0.020524 -0.022773 -0.028144 0.000176 0.000025 14 H -0.020524 0.469174 -0.021643 -0.027986 0.009688 0.002228 15 H -0.022773 -0.021643 0.497752 -0.029743 -0.001203 -0.000019 16 N -0.028144 -0.027986 -0.029743 6.853268 -0.037540 -0.001096 17 C 0.000176 0.009688 -0.001203 -0.037540 4.680699 0.792316 18 N 0.000025 0.002228 -0.000019 -0.001096 0.792316 6.682911 Mulliken charges: 1 1 C -0.194337 2 H 0.185332 3 H 0.189832 4 H 0.185332 5 C -0.208215 6 H 0.183666 7 H 0.204461 8 H 0.187523 9 C -0.088532 10 H 0.219514 11 H 0.219514 12 C -0.208215 13 H 0.187523 14 H 0.204461 15 H 0.183666 16 N -0.411170 17 C 0.354124 18 N -0.394478 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366158 5 C 0.367435 9 C 0.350497 12 C 0.367435 16 N -0.411170 17 C 0.354124 18 N -0.394478 APT charges: 1 1 C 0.196381 2 H 0.054106 3 H 0.057171 4 H 0.054106 5 C 0.163502 6 H 0.053177 7 H 0.072388 8 H 0.059288 9 C 0.364622 10 H 0.057255 11 H 0.057255 12 C 0.163502 13 H 0.059288 14 H 0.072388 15 H 0.053177 16 N -0.362173 17 C -0.058247 18 N -0.117188 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.361765 5 C 0.348355 9 C 0.479133 12 C 0.348355 16 N -0.362173 17 C -0.058247 18 N -0.117188 Electronic spatial extent (au): = 802.1993 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6588 Y= 4.4542 Z= 0.0000 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0209 YY= -38.5522 ZZ= -34.6166 XY= -3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3757 YY= -2.1557 ZZ= 1.7800 XY= -3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8635 YYY= 24.6298 ZZZ= 0.0000 XYY= 15.9685 XXY= 14.3827 XXZ= 0.0000 XZZ= 5.0182 YZZ= 2.9729 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0171 YYYY= -380.1929 ZZZZ= -178.0706 XXXY= -120.5866 XXXZ= 0.0000 YYYX= -119.2830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1858 XXZZ= -101.4396 YYZZ= -89.2345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -38.9176 N-N= 3.159062662059D+02 E-N=-1.330071492967D+03 KE= 3.033943235387D+02 Symmetry A' KE= 2.542687258276D+02 Symmetry A" KE= 4.912559771109D+01 Exact polarizability: 59.610 8.543 65.368 0.000 0.000 52.336 Approx polarizability: 80.509 13.187 101.877 0.000 0.000 72.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7128 0.0006 0.0009 0.0011 2.7262 3.9547 Low frequencies --- 91.8763 153.9688 212.1362 Diagonal vibrational polarizability: 11.6462647 2.1585325 21.2289393 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 -- 91.8762 153.9688 212.1361 Red. masses -- 3.0660 5.3782 1.0718 Frc consts -- 0.0152 0.0751 0.0284 IR Inten -- 6.1753 8.5414 0.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.13 0.07 0.00 0.00 0.00 0.03 2 1 -0.01 0.11 -0.19 -0.20 0.01 0.00 -0.30 0.09 -0.15 3 1 0.00 0.00 -0.11 -0.12 0.24 0.00 0.00 0.00 0.40 4 1 0.01 -0.11 -0.19 -0.20 0.01 0.00 0.30 -0.09 -0.15 5 6 0.11 0.11 0.07 0.19 0.06 -0.01 -0.01 -0.02 -0.01 6 1 0.28 0.25 0.05 0.12 0.01 0.00 0.25 0.14 -0.01 7 1 0.01 0.14 0.24 0.34 0.01 -0.01 -0.27 0.07 0.12 8 1 0.10 0.00 -0.08 0.19 0.22 -0.01 -0.01 -0.31 -0.17 9 6 0.00 0.00 0.19 0.08 -0.16 0.00 0.00 0.00 -0.02 10 1 -0.07 0.15 0.31 0.06 -0.17 0.00 0.00 0.02 0.00 11 1 0.07 -0.15 0.31 0.06 -0.17 0.00 0.00 -0.02 0.00 12 6 -0.11 -0.11 0.07 0.19 0.06 0.01 0.01 0.02 -0.01 13 1 -0.10 0.00 -0.08 0.19 0.22 0.01 0.01 0.31 -0.17 14 1 -0.01 -0.14 0.24 0.34 0.01 0.01 0.27 -0.07 0.12 15 1 -0.28 -0.25 0.05 0.12 0.01 0.00 -0.25 -0.14 -0.01 16 7 0.00 0.00 0.05 0.08 -0.01 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 -0.02 0.01 -0.13 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 -0.26 -0.45 0.06 0.00 0.00 0.00 0.04 4 5 6 A" A' A' Frequencies -- 284.5043 285.9159 328.0013 Red. masses -- 1.0425 1.0477 2.9703 Frc consts -- 0.0497 0.0505 0.1883 IR Inten -- 0.0881 0.0613 0.7229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.23 -0.02 0.00 2 1 -0.36 0.14 -0.25 0.00 0.01 0.00 0.35 0.05 0.00 3 1 0.00 0.00 0.43 0.00 0.01 0.00 0.23 -0.26 0.00 4 1 0.36 -0.14 -0.25 0.00 0.01 0.00 0.35 0.05 0.00 5 6 0.01 0.00 -0.01 0.01 0.02 0.01 -0.11 0.12 0.08 6 1 -0.19 -0.15 0.00 0.34 0.26 0.00 -0.26 0.16 -0.01 7 1 0.21 -0.08 -0.14 -0.31 0.14 0.22 -0.06 0.10 0.09 8 1 0.01 0.22 0.11 0.00 -0.33 -0.20 -0.10 0.17 0.24 9 6 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 -0.03 0.02 0.06 -0.01 -0.03 0.00 -0.07 -0.11 0.00 11 1 0.03 -0.02 0.06 -0.01 -0.03 0.00 -0.07 -0.11 0.00 12 6 -0.01 0.00 -0.01 0.01 0.02 -0.01 -0.11 0.12 -0.08 13 1 -0.01 -0.22 0.11 0.00 -0.33 0.20 -0.10 0.17 -0.24 14 1 -0.21 0.08 -0.14 -0.31 0.14 -0.22 -0.06 0.10 -0.09 15 1 0.19 0.15 0.00 0.34 0.26 0.00 -0.26 0.16 0.01 16 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 17 6 0.00 0.00 0.03 0.01 -0.03 0.00 0.10 -0.15 0.00 18 7 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.10 -0.07 0.00 7 8 9 A" A" A' Frequencies -- 352.5185 378.1171 416.9777 Red. masses -- 2.8723 2.6644 3.5636 Frc consts -- 0.2103 0.2244 0.3651 IR Inten -- 0.0361 0.0474 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 -0.08 -0.12 0.12 0.00 2 1 -0.08 -0.09 0.18 0.08 0.05 -0.07 -0.23 0.04 0.00 3 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.11 0.33 0.00 4 1 0.08 0.09 0.18 -0.08 -0.05 -0.07 -0.23 0.04 0.00 5 6 0.18 0.09 0.02 -0.04 -0.03 0.02 -0.13 -0.09 0.01 6 1 0.19 0.08 0.03 -0.11 -0.08 0.02 -0.19 -0.12 0.00 7 1 0.34 0.03 0.10 -0.03 -0.04 -0.05 -0.29 -0.04 -0.13 8 1 0.17 0.27 -0.10 -0.04 -0.01 0.09 -0.13 -0.26 0.16 9 6 0.00 0.00 -0.13 0.00 0.00 0.10 0.16 -0.01 0.00 10 1 0.15 0.01 -0.18 -0.08 0.44 0.41 0.09 -0.05 0.00 11 1 -0.15 -0.01 -0.18 0.08 -0.44 0.41 0.09 -0.05 0.00 12 6 -0.18 -0.09 0.02 0.04 0.03 0.02 -0.13 -0.09 -0.01 13 1 -0.17 -0.27 -0.10 0.04 0.01 0.09 -0.13 -0.26 -0.16 14 1 -0.34 -0.03 0.10 0.03 0.04 -0.05 -0.29 -0.04 0.13 15 1 -0.19 -0.08 0.03 0.11 0.08 0.02 -0.19 -0.12 0.00 16 7 0.00 0.00 0.03 0.00 0.00 0.01 0.07 0.04 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 -0.31 0.32 -0.05 0.00 18 7 0.00 0.00 0.07 0.00 0.00 0.16 -0.04 0.11 0.00 10 11 12 A' A" A' Frequencies -- 435.5066 443.2580 570.8374 Red. masses -- 2.6568 2.2931 4.0899 Frc consts -- 0.2969 0.2655 0.7852 IR Inten -- 0.9314 0.0331 1.7381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.13 0.00 0.00 0.00 0.14 0.07 0.26 0.00 2 1 -0.19 -0.17 -0.01 -0.06 -0.24 0.26 -0.03 0.18 0.00 3 1 -0.11 0.05 0.00 0.00 0.00 0.24 0.07 0.41 0.00 4 1 -0.19 -0.17 0.01 0.06 0.24 0.26 -0.03 0.18 0.00 5 6 -0.01 0.06 0.18 -0.08 0.14 -0.09 -0.02 -0.05 0.07 6 1 -0.13 0.27 0.01 -0.14 0.24 -0.18 -0.16 -0.07 0.02 7 1 0.01 0.05 0.38 -0.06 0.13 0.04 -0.19 0.01 -0.09 8 1 -0.01 0.10 0.30 -0.08 0.14 0.01 -0.01 -0.22 0.31 9 6 0.09 -0.01 0.00 0.00 0.00 0.08 0.08 -0.07 0.00 10 1 0.15 0.03 0.01 -0.20 0.16 0.25 0.15 -0.01 0.02 11 1 0.15 0.03 -0.01 0.20 -0.16 0.25 0.15 -0.01 -0.02 12 6 -0.01 0.06 -0.18 0.08 -0.14 -0.09 -0.02 -0.05 -0.07 13 1 -0.01 0.10 -0.30 0.08 -0.14 0.01 -0.01 -0.22 -0.31 14 1 0.01 0.05 -0.38 0.06 -0.13 0.04 -0.19 0.01 0.09 15 1 -0.13 0.27 -0.01 0.14 -0.24 -0.18 -0.16 -0.07 -0.02 16 7 0.06 -0.15 0.00 0.00 0.00 -0.15 0.20 0.05 0.00 17 6 -0.04 0.08 0.00 0.00 0.00 0.03 -0.32 0.01 0.00 18 7 0.05 0.05 0.00 0.00 0.00 0.00 0.01 -0.15 0.00 13 14 15 A' A' A" Frequencies -- 745.7606 895.1892 911.7312 Red. masses -- 4.2055 3.2352 2.6642 Frc consts -- 1.3781 1.5275 1.3048 IR Inten -- 0.2513 28.0916 19.5092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.15 0.00 0.02 0.19 0.00 0.00 0.00 -0.05 2 1 -0.04 -0.15 0.00 0.20 0.26 0.03 -0.08 -0.27 0.07 3 1 -0.04 -0.14 0.00 0.01 -0.27 0.00 0.00 0.00 0.08 4 1 -0.04 -0.15 0.00 0.20 0.26 -0.03 0.08 0.27 0.07 5 6 -0.09 0.13 -0.23 -0.03 -0.04 0.05 0.07 -0.11 0.14 6 1 -0.13 0.12 -0.25 0.13 -0.02 0.10 -0.03 0.07 -0.01 7 1 -0.13 0.15 -0.23 0.17 -0.12 0.21 0.05 -0.10 0.21 8 1 -0.09 0.06 -0.12 -0.04 0.18 -0.27 0.07 -0.03 0.16 9 6 0.28 -0.11 0.00 0.21 -0.16 0.00 0.00 0.00 -0.14 10 1 0.33 -0.05 0.03 0.13 -0.14 0.04 -0.37 0.29 0.17 11 1 0.33 -0.05 -0.03 0.13 -0.14 -0.04 0.37 -0.29 0.17 12 6 -0.09 0.13 0.23 -0.03 -0.04 -0.05 -0.07 0.11 0.14 13 1 -0.09 0.06 0.12 -0.04 0.18 0.27 -0.07 0.03 0.16 14 1 -0.13 0.15 0.23 0.17 -0.12 -0.21 -0.05 0.10 0.21 15 1 -0.13 0.12 0.25 0.13 -0.02 -0.10 0.03 -0.07 -0.01 16 7 0.05 -0.02 0.00 -0.25 -0.07 0.00 0.00 0.00 -0.21 17 6 -0.12 0.04 0.00 -0.03 0.06 0.00 0.00 0.00 0.07 18 7 0.02 -0.02 0.00 0.04 0.06 0.00 0.00 0.00 -0.01 16 17 18 A' A' A" Frequencies -- 963.2536 990.3352 1008.2919 Red. masses -- 2.9023 2.9489 1.5841 Frc consts -- 1.5866 1.7040 0.9489 IR Inten -- 14.4279 20.3300 2.1771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.15 0.00 0.03 0.06 0.00 0.00 0.00 -0.04 2 1 0.12 0.02 0.00 -0.10 -0.02 -0.01 -0.06 -0.23 0.06 3 1 -0.12 -0.44 0.00 0.03 0.23 0.00 0.00 0.00 0.11 4 1 0.12 0.02 0.00 -0.10 -0.02 0.01 0.06 0.23 0.06 5 6 0.03 0.00 0.12 -0.03 -0.02 -0.02 0.05 -0.03 0.02 6 1 0.10 -0.26 0.30 0.05 0.10 -0.06 -0.16 0.10 -0.15 7 1 -0.09 0.05 -0.28 0.14 -0.09 0.21 -0.10 0.02 0.05 8 1 0.03 -0.13 -0.02 -0.04 0.18 -0.16 0.06 -0.11 0.28 9 6 0.16 0.08 0.00 0.11 0.30 0.00 0.00 0.00 0.16 10 1 0.12 0.11 0.03 0.27 0.39 0.00 0.20 -0.42 -0.17 11 1 0.12 0.11 -0.03 0.27 0.39 0.00 -0.20 0.42 -0.17 12 6 0.03 0.00 -0.12 -0.03 -0.02 0.02 -0.05 0.03 0.02 13 1 0.03 -0.13 0.02 -0.04 0.18 0.16 -0.06 0.11 0.28 14 1 -0.09 0.05 0.28 0.14 -0.09 -0.21 0.10 -0.02 0.05 15 1 0.10 -0.26 -0.30 0.05 0.10 0.06 0.16 -0.10 -0.15 16 7 -0.07 0.23 0.00 -0.05 -0.09 0.00 0.00 0.00 -0.09 17 6 -0.04 -0.04 0.00 0.01 -0.12 0.00 0.00 0.00 -0.08 18 7 -0.03 -0.08 0.00 -0.07 -0.16 0.00 0.00 0.00 0.01 19 20 21 A" A" A' Frequencies -- 1078.0908 1139.5379 1140.1085 Red. masses -- 1.1927 1.3165 1.3264 Frc consts -- 0.8168 1.0072 1.0158 IR Inten -- 0.0080 0.1486 1.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.10 -0.06 0.00 2 1 -0.08 -0.37 0.10 0.02 0.09 -0.02 -0.29 -0.21 -0.08 3 1 0.00 0.00 0.18 0.00 0.00 -0.04 0.12 0.56 0.00 4 1 0.08 0.37 0.10 -0.02 -0.09 -0.02 -0.29 -0.21 0.08 5 6 0.00 0.06 0.04 0.08 0.03 -0.03 -0.05 0.01 0.04 6 1 0.08 -0.27 0.27 -0.21 0.00 -0.13 0.16 -0.09 0.19 7 1 -0.08 0.09 -0.36 -0.23 0.15 -0.16 0.11 -0.05 -0.04 8 1 0.00 -0.15 -0.09 0.09 -0.24 0.39 -0.06 0.11 -0.27 9 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.04 0.00 10 1 -0.01 0.00 0.00 0.14 0.27 0.05 -0.09 -0.09 0.01 11 1 0.01 0.00 0.00 -0.14 -0.27 0.05 -0.09 -0.09 -0.01 12 6 0.00 -0.06 0.04 -0.08 -0.03 -0.03 -0.05 0.01 -0.04 13 1 0.00 0.15 -0.09 -0.09 0.24 0.39 -0.06 0.11 0.27 14 1 0.08 -0.09 -0.36 0.23 -0.15 -0.16 0.11 -0.05 0.04 15 1 -0.08 0.27 0.27 0.21 0.00 -0.13 0.16 -0.09 -0.19 16 7 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 22 23 24 A" A' A' Frequencies -- 1221.9785 1259.2552 1295.5846 Red. masses -- 1.2964 1.8139 1.9412 Frc consts -- 1.1406 1.6947 1.9197 IR Inten -- 0.0174 1.1280 0.3122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.01 0.05 0.00 0.10 -0.01 0.00 2 1 0.06 0.36 -0.08 0.03 0.00 0.03 -0.25 -0.11 -0.09 3 1 0.00 0.00 -0.19 0.01 -0.04 0.00 0.10 0.31 0.00 4 1 -0.06 -0.36 -0.08 0.03 0.00 -0.03 -0.25 -0.11 0.09 5 6 0.03 0.04 0.04 -0.02 0.11 0.03 0.10 0.02 -0.01 6 1 -0.02 -0.12 0.11 0.05 -0.31 0.32 -0.27 -0.06 -0.11 7 1 -0.08 0.08 -0.20 -0.01 0.11 -0.35 -0.26 0.15 -0.08 8 1 0.03 -0.13 0.02 -0.02 -0.24 -0.13 0.11 -0.21 0.29 9 6 0.00 0.00 0.01 -0.06 0.00 0.00 0.05 0.01 0.00 10 1 -0.40 -0.27 -0.02 0.21 0.10 -0.02 -0.05 0.01 0.04 11 1 0.40 0.27 -0.02 0.21 0.10 0.02 -0.05 0.01 -0.04 12 6 -0.03 -0.04 0.04 -0.02 0.11 -0.03 0.10 0.02 0.01 13 1 -0.03 0.13 0.02 -0.02 -0.24 0.13 0.11 -0.21 -0.29 14 1 0.08 -0.08 -0.20 -0.01 0.11 0.35 -0.26 0.15 0.08 15 1 0.02 0.12 0.11 0.05 -0.31 -0.32 -0.27 -0.06 0.11 16 7 0.00 0.00 -0.08 0.01 -0.18 0.00 -0.21 -0.02 0.00 17 6 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 1332.8143 1395.0238 1453.9231 Red. masses -- 1.4936 1.3777 1.1410 Frc consts -- 1.5633 1.5797 1.4211 IR Inten -- 3.3705 7.7909 8.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.01 -0.04 0.00 0.00 0.00 0.01 2 1 -0.03 0.19 -0.06 -0.01 0.10 -0.08 -0.01 0.02 -0.01 3 1 0.00 0.00 -0.23 0.02 0.20 0.00 0.00 0.00 -0.04 4 1 0.03 -0.19 -0.06 -0.01 0.10 0.08 0.01 -0.02 -0.01 5 6 -0.01 0.01 0.06 0.00 -0.02 -0.01 -0.03 0.04 -0.05 6 1 0.03 -0.02 0.09 0.04 0.02 -0.01 0.20 -0.26 0.23 7 1 0.06 -0.02 -0.14 0.00 -0.02 0.08 0.23 -0.07 0.33 8 1 -0.02 -0.03 -0.16 0.00 0.05 0.07 -0.01 -0.23 0.33 9 6 0.00 0.00 0.04 -0.11 -0.11 0.00 0.00 0.00 0.00 10 1 0.56 0.21 -0.02 0.60 0.28 -0.01 0.04 0.01 0.00 11 1 -0.56 -0.21 -0.02 0.60 0.28 0.01 -0.04 -0.01 0.00 12 6 0.01 -0.01 0.06 0.00 -0.02 0.01 0.03 -0.04 -0.05 13 1 0.02 0.03 -0.16 0.00 0.05 -0.07 0.01 0.23 0.33 14 1 -0.06 0.02 -0.14 0.00 -0.02 -0.08 -0.23 0.07 0.33 15 1 -0.03 0.02 0.09 0.04 0.02 0.01 -0.20 0.26 0.23 16 7 0.00 0.00 -0.16 -0.03 0.07 0.00 0.00 0.00 -0.04 17 6 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1455.0163 1475.3877 1484.7959 Red. masses -- 1.1435 1.0918 1.0426 Frc consts -- 1.4264 1.4002 1.3543 IR Inten -- 8.4757 2.7326 0.1909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 2 1 0.24 0.36 -0.12 0.08 -0.20 0.16 0.24 0.08 0.03 3 1 -0.01 0.45 0.00 -0.01 0.01 0.00 0.00 0.00 0.37 4 1 0.24 0.36 0.12 0.08 -0.20 -0.16 -0.24 -0.08 0.03 5 6 0.02 -0.01 0.04 0.01 0.00 0.01 0.01 0.03 0.02 6 1 -0.14 0.14 -0.13 -0.14 -0.01 -0.05 -0.33 -0.05 -0.09 7 1 -0.12 0.04 -0.23 -0.01 0.00 0.03 0.21 -0.06 0.13 8 1 0.01 0.09 -0.23 0.00 -0.03 -0.15 0.00 -0.33 -0.26 9 6 0.01 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 10 1 -0.07 0.00 0.03 -0.19 0.44 0.38 0.01 0.00 0.00 11 1 -0.07 0.00 -0.03 -0.19 0.44 -0.38 -0.01 0.00 0.00 12 6 0.02 -0.01 -0.04 0.01 0.00 -0.01 -0.01 -0.03 0.02 13 1 0.01 0.09 0.23 0.00 -0.03 0.15 0.00 0.33 -0.26 14 1 -0.12 0.04 0.23 -0.01 0.00 -0.03 -0.21 0.06 0.13 15 1 -0.14 0.14 0.13 -0.14 -0.01 0.05 0.33 0.05 -0.09 16 7 0.00 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1495.3115 1496.0268 1502.5113 Red. masses -- 1.0595 1.0397 1.1353 Frc consts -- 1.3958 1.3711 1.5100 IR Inten -- 3.3198 0.3391 2.5533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.00 2 1 0.36 -0.16 0.24 0.13 0.05 0.02 0.05 0.30 -0.17 3 1 -0.02 0.42 0.00 0.00 0.00 0.19 -0.01 0.19 0.00 4 1 0.36 -0.16 -0.24 -0.13 -0.05 0.02 0.05 0.30 0.17 5 6 0.01 0.01 -0.03 -0.03 0.00 0.01 -0.02 0.04 -0.04 6 1 -0.04 -0.25 0.12 0.25 0.34 -0.09 0.07 -0.12 0.09 7 1 -0.13 0.06 0.26 0.29 -0.11 -0.34 0.29 -0.09 0.22 8 1 0.01 0.06 0.03 -0.02 -0.15 0.21 -0.01 -0.30 0.19 9 6 0.00 0.02 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 10 1 0.04 -0.12 -0.09 -0.02 -0.01 0.00 -0.16 0.10 0.13 11 1 0.04 -0.12 0.09 0.02 0.01 0.00 -0.16 0.10 -0.13 12 6 0.01 0.01 0.03 0.03 0.00 0.01 -0.02 0.04 0.04 13 1 0.01 0.06 -0.03 0.02 0.15 0.21 -0.01 -0.30 -0.19 14 1 -0.13 0.06 -0.26 -0.29 0.11 -0.34 0.29 -0.09 -0.22 15 1 -0.04 -0.25 -0.12 -0.25 -0.34 -0.09 0.07 -0.12 -0.09 16 7 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1519.2155 1520.5275 1532.4509 Red. masses -- 1.0526 1.0569 1.0567 Frc consts -- 1.4314 1.4397 1.4621 IR Inten -- 34.4913 46.6739 60.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 0.01 0.00 2 1 0.38 0.17 0.04 0.03 0.05 -0.02 0.20 -0.20 0.20 3 1 0.00 0.00 0.55 0.00 0.06 0.00 0.00 0.24 0.00 4 1 -0.38 -0.17 0.04 0.03 0.05 0.02 0.20 -0.20 -0.20 5 6 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.02 6 1 0.14 -0.10 0.11 0.39 0.02 0.13 0.14 0.29 -0.11 7 1 -0.22 0.07 0.02 -0.20 0.06 -0.15 0.27 -0.10 -0.27 8 1 0.01 0.25 0.10 0.00 0.31 0.33 0.00 -0.20 0.16 9 6 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 10 1 0.06 0.02 0.00 -0.12 0.13 0.13 0.04 -0.04 -0.04 11 1 -0.06 -0.02 0.00 -0.12 0.13 -0.13 0.04 -0.04 0.04 12 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.02 0.00 -0.02 13 1 -0.01 -0.25 0.10 0.00 0.31 -0.33 0.00 -0.20 -0.16 14 1 0.22 -0.07 0.02 -0.20 0.06 0.15 0.27 -0.10 0.27 15 1 -0.14 0.10 0.11 0.39 0.02 -0.13 0.14 0.29 0.11 16 7 0.00 0.00 -0.04 -0.01 -0.04 0.00 -0.05 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 2384.6155 3086.9591 3089.1707 Red. masses -- 12.6092 1.0428 1.0422 Frc consts -- 42.2450 5.8550 5.8597 IR Inten -- 7.6505 0.7275 0.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 2 1 0.00 0.00 0.00 -0.15 0.20 0.37 0.10 -0.13 -0.24 3 1 0.00 0.00 0.00 0.40 -0.01 0.00 -0.28 0.01 0.00 4 1 0.00 0.00 0.00 -0.15 0.20 -0.37 0.10 -0.13 0.24 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 6 1 0.00 0.00 0.00 0.02 -0.03 -0.04 -0.09 0.13 0.21 7 1 0.00 0.00 0.00 0.02 0.04 0.00 -0.08 -0.21 0.00 8 1 0.00 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 -0.01 9 6 -0.04 -0.09 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 10 1 -0.01 -0.06 -0.01 0.13 -0.23 0.38 0.13 -0.23 0.38 11 1 -0.01 -0.06 0.01 0.13 -0.23 -0.38 0.13 -0.23 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 13 1 0.00 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 0.01 14 1 0.00 0.00 0.00 0.02 0.04 0.00 -0.08 -0.21 0.00 15 1 0.00 0.00 0.00 0.02 -0.03 0.04 -0.09 0.13 -0.21 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.30 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.22 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A" A' A" Frequencies -- 3089.7364 3096.2718 3144.2695 Red. masses -- 1.0302 1.0358 1.1090 Frc consts -- 5.7943 5.8509 6.4597 IR Inten -- 0.4449 0.3141 2.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.09 0.12 0.23 0.01 -0.01 -0.02 3 1 0.00 0.00 0.00 0.25 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 -0.09 0.12 -0.23 -0.01 0.01 -0.02 5 6 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 6 1 0.15 -0.21 -0.34 -0.12 0.17 0.28 0.00 -0.01 -0.01 7 1 0.14 0.37 0.01 -0.11 -0.30 0.00 0.00 -0.01 0.00 8 1 -0.40 0.00 0.01 0.32 0.00 -0.01 0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.10 10 1 0.00 -0.01 0.01 -0.07 0.13 -0.21 0.20 -0.36 0.57 11 1 0.00 0.01 0.01 -0.07 0.13 0.21 -0.20 0.36 0.57 12 6 -0.01 0.01 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.40 0.00 0.01 0.32 0.00 0.01 -0.02 0.00 0.00 14 1 -0.14 -0.37 0.01 -0.11 -0.30 0.00 0.00 0.01 0.00 15 1 -0.15 0.21 -0.34 -0.12 0.17 -0.28 0.00 0.01 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A" A' A" Frequencies -- 3188.9471 3191.8733 3192.4188 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6467 6.6620 6.6603 IR Inten -- 0.0064 0.0777 0.1579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.06 0.02 0.00 0.00 0.00 -0.05 2 1 -0.21 0.27 0.49 0.08 -0.11 -0.21 -0.13 0.17 0.31 3 1 0.00 0.00 -0.01 0.56 -0.02 0.00 0.00 0.00 -0.01 4 1 0.21 -0.27 0.49 0.08 -0.11 0.21 0.13 -0.17 0.31 5 6 -0.02 0.02 0.02 0.03 -0.03 -0.03 0.04 -0.03 -0.03 6 1 0.10 -0.14 -0.23 -0.13 0.20 0.32 -0.15 0.23 0.37 7 1 -0.04 -0.11 0.00 0.05 0.11 0.00 0.05 0.12 0.00 8 1 0.21 0.01 0.00 -0.33 -0.01 0.01 -0.36 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.03 11 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.03 12 6 0.02 -0.02 0.02 0.03 -0.03 0.03 -0.04 0.03 -0.03 13 1 -0.21 -0.01 0.00 -0.33 -0.01 -0.01 0.36 0.01 0.01 14 1 0.04 0.11 0.00 0.05 0.11 0.00 -0.05 -0.12 0.00 15 1 -0.10 0.14 -0.23 -0.13 0.20 -0.32 0.15 -0.23 0.37 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A" A' Frequencies -- 3196.0965 3197.3368 3201.3088 Red. masses -- 1.1088 1.1099 1.1092 Frc consts -- 6.6732 6.6850 6.6978 IR Inten -- 0.0378 0.0016 0.3440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 1 0.09 -0.12 -0.23 -0.01 0.01 0.02 0.02 -0.03 -0.06 3 1 0.60 -0.02 0.00 0.00 0.00 0.00 0.18 0.00 0.00 4 1 0.09 -0.12 0.23 0.01 -0.01 0.02 0.02 -0.03 0.06 5 6 -0.02 0.04 0.03 -0.05 -0.05 -0.01 -0.05 -0.04 0.00 6 1 0.13 -0.19 -0.30 -0.05 0.06 0.11 -0.03 0.02 0.04 7 1 -0.09 -0.24 0.00 0.19 0.53 0.01 0.18 0.49 0.01 8 1 0.18 0.01 0.00 0.40 0.00 -0.02 0.45 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.04 -0.03 0.05 0.05 -0.01 -0.05 -0.04 0.00 13 1 0.18 0.01 0.00 -0.40 0.00 -0.02 0.45 0.00 0.02 14 1 -0.09 -0.24 0.00 -0.19 -0.53 0.01 0.18 0.49 -0.01 15 1 0.13 -0.19 0.30 0.05 -0.06 0.11 -0.03 0.02 -0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.147881027.507831037.38347 X 0.76243 -0.64707 0.00000 Y 0.64707 0.76243 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): 4.47662 1.75643 1.73970 Zero-point vibrational energy 426616.7 (Joules/Mol) 101.96384 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.19 221.53 305.22 409.34 411.37 (Kelvin) 471.92 507.19 544.03 599.94 626.60 637.75 821.31 1072.98 1287.98 1311.78 1385.91 1424.87 1450.71 1551.13 1639.54 1640.36 1758.15 1811.79 1864.05 1917.62 2007.13 2091.87 2093.44 2122.75 2136.29 2151.42 2152.45 2161.78 2185.81 2187.70 2204.85 3430.93 4441.44 4444.62 4445.44 4454.84 4523.90 4588.18 4592.39 4593.17 4598.46 4600.25 4605.96 Zero-point correction= 0.162490 (Hartree/Particle) Thermal correction to Energy= 0.170718 Thermal correction to Enthalpy= 0.171662 Thermal correction to Gibbs Free Energy= 0.130651 Sum of electronic and zero-point Energies= -306.231272 Sum of electronic and thermal Energies= -306.223045 Sum of electronic and thermal Enthalpies= -306.222100 Sum of electronic and thermal Free Energies= -306.263112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.127 30.271 86.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.349 24.309 19.070 Vibration 1 0.602 1.955 3.620 Vibration 2 0.619 1.898 2.623 Vibration 3 0.643 1.822 2.025 Vibration 4 0.683 1.702 1.506 Vibration 5 0.684 1.700 1.498 Vibration 6 0.711 1.620 1.270 Vibration 7 0.729 1.570 1.155 Vibration 8 0.748 1.517 1.047 Vibration 9 0.780 1.433 0.902 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.803610D-60 -60.094954 -138.373746 Total V=0 0.441540D+15 14.644970 33.721290 Vib (Bot) 0.883263D-73 -73.053910 -168.212844 Vib (Bot) 1 0.223711D+01 0.349687 0.805185 Vib (Bot) 2 0.131542D+01 0.119065 0.274157 Vib (Bot) 3 0.935463D+00 -0.028973 -0.066713 Vib (Bot) 4 0.674162D+00 -0.171235 -0.394284 Vib (Bot) 5 0.670326D+00 -0.173714 -0.399991 Vib (Bot) 6 0.570350D+00 -0.243859 -0.561506 Vib (Bot) 7 0.522518D+00 -0.281899 -0.649096 Vib (Bot) 8 0.478802D+00 -0.319844 -0.736468 Vib (Bot) 9 0.422071D+00 -0.374615 -0.862582 Vib (Bot) 10 0.398358D+00 -0.399726 -0.920403 Vib (Bot) 11 0.388988D+00 -0.410064 -0.944207 Vib (Bot) 12 0.269390D+00 -0.569618 -1.311594 Vib (V=0) 0.485305D+02 1.686015 3.882192 Vib (V=0) 1 0.279231D+01 0.445963 1.026867 Vib (V=0) 2 0.190724D+01 0.280406 0.645659 Vib (V=0) 3 0.156070D+01 0.193320 0.445137 Vib (V=0) 4 0.133934D+01 0.126891 0.292178 Vib (V=0) 5 0.133626D+01 0.125892 0.289877 Vib (V=0) 6 0.125848D+01 0.099848 0.229908 Vib (V=0) 7 0.122320D+01 0.087499 0.201474 Vib (V=0) 8 0.119228D+01 0.076378 0.175867 Vib (V=0) 9 0.115433D+01 0.062329 0.143517 Vib (V=0) 10 0.113929D+01 0.056634 0.130404 Vib (V=0) 11 0.113349D+01 0.054418 0.125303 Vib (V=0) 12 0.106795D+01 0.028552 0.065744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234661D+06 5.370441 12.365897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000623 -0.000000024 0.000000000 2 1 -0.000000028 -0.000000668 0.000000701 3 1 -0.000000160 -0.000000511 0.000000000 4 1 -0.000000028 -0.000000668 -0.000000701 5 6 -0.000000004 0.000000755 0.000000825 6 1 -0.000000039 -0.000000056 -0.000000061 7 1 0.000000011 0.000000222 -0.000000099 8 1 0.000000080 -0.000000313 -0.000000114 9 6 0.000002593 0.000002596 0.000000000 10 1 -0.000000702 0.000000237 -0.000000397 11 1 -0.000000702 0.000000237 0.000000397 12 6 -0.000000004 0.000000755 -0.000000825 13 1 0.000000080 -0.000000313 0.000000114 14 1 0.000000011 0.000000222 0.000000099 15 1 -0.000000039 -0.000000056 0.000000061 16 7 -0.000001700 -0.000002870 0.000000000 17 6 0.000001582 -0.000000752 0.000000000 18 7 -0.000001575 0.000001209 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 RMS 0.000000844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002940 RMS 0.000000468 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 --- 0.00174 0.00379 0.00386 0.00536 0.04761 Eigenvalues --- 0.04800 0.04844 0.04847 0.04913 0.04923 Eigenvalues --- 0.05084 0.05121 0.05283 0.05438 0.05661 Eigenvalues --- 0.06707 0.08009 0.12448 0.12491 0.12623 Eigenvalues --- 0.13707 0.13962 0.14454 0.16712 0.16924 Eigenvalues --- 0.17314 0.18160 0.18196 0.19661 0.19875 Eigenvalues --- 0.23023 0.28615 0.28757 0.29213 0.32433 Eigenvalues --- 0.34153 0.34452 0.35042 0.35132 0.35164 Eigenvalues --- 0.35223 0.35268 0.35379 0.35666 0.35688 Eigenvalues --- 0.35787 0.37180 1.27470 Angle between quadratic step and forces= 49.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.97D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R2 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R3 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R4 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R8 2.86087 0.00000 0.00000 -0.00001 -0.00001 2.86087 R9 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R10 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R11 2.88442 0.00000 0.00000 0.00002 0.00002 2.88443 R12 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R13 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.86087 0.00000 0.00000 -0.00001 -0.00001 2.86087 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A2 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A3 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A4 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A5 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A6 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A7 1.92481 0.00000 0.00000 0.00000 0.00000 1.92480 A8 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A9 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A10 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A11 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A12 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A13 1.89770 0.00000 0.00000 0.00000 0.00000 1.89770 A14 1.88104 0.00000 0.00000 0.00000 0.00000 1.88103 A15 1.92623 0.00000 0.00000 0.00001 0.00001 1.92623 A16 1.88104 0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.92623 0.00000 0.00000 0.00001 0.00001 1.92623 A18 1.94994 0.00000 0.00000 0.00000 0.00000 1.94993 A19 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A20 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A21 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A22 1.92481 0.00000 0.00000 0.00000 0.00000 1.92480 A23 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A24 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A25 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A26 1.88437 0.00000 0.00000 0.00000 0.00000 1.88436 A27 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A28 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A29 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 3.12401 0.00000 0.00000 -0.00001 -0.00001 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D2 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D3 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D4 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04940 0.00000 0.00000 0.00000 0.00000 -1.04940 D7 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D8 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D9 1.04020 0.00000 0.00000 0.00000 0.00000 1.04020 D10 1.03363 0.00000 0.00000 -0.00001 -0.00001 1.03362 D11 -1.03559 0.00000 0.00000 0.00000 0.00000 -1.03559 D12 3.13086 0.00000 0.00000 -0.00001 -0.00001 3.13085 D13 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13407 D14 1.06486 0.00000 0.00000 0.00000 0.00000 1.06485 D15 -1.05188 0.00000 0.00000 -0.00001 -0.00001 -1.05189 D16 -1.05533 0.00000 0.00000 -0.00001 -0.00001 -1.05534 D17 -3.12455 0.00000 0.00000 0.00000 0.00000 -3.12455 D18 1.04190 0.00000 0.00000 -0.00001 -0.00001 1.04189 D19 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D20 3.10824 0.00000 0.00000 -0.00001 -0.00001 3.10823 D21 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06294 D22 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D23 1.06294 0.00000 0.00000 0.00000 0.00000 1.06294 D24 -3.10824 0.00000 0.00000 0.00001 0.00001 -3.10823 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D27 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D28 1.05533 0.00000 0.00000 0.00001 0.00001 1.05534 D29 -1.04190 0.00000 0.00000 0.00001 0.00001 -1.04189 D30 3.12455 0.00000 0.00000 0.00000 0.00000 3.12455 D31 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13407 D32 1.05188 0.00000 0.00000 0.00001 0.00001 1.05189 D33 -1.06486 0.00000 0.00000 0.00000 0.00000 -1.06485 D34 -1.03363 0.00000 0.00000 0.00001 0.00001 -1.03362 D35 -3.13086 0.00000 0.00000 0.00001 0.00001 -3.13085 D36 1.03559 0.00000 0.00000 0.00000 0.00000 1.03559 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-4.816972D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5264 -DE/DX = 0.0 ! ! R12 R(9,17) 1.4599 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9439 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.324 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0667 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9439 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.4587 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0667 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2832 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0991 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.8526 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2446 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0268 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.2878 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.7303 -DE/DX = 0.0 ! ! A14 A(10,9,16) 107.7755 -DE/DX = 0.0 ! ! A15 A(10,9,17) 110.3646 -DE/DX = 0.0 ! ! A16 A(11,9,16) 107.7755 -DE/DX = 0.0 ! ! A17 A(11,9,17) 110.3646 -DE/DX = 0.0 ! ! A18 A(16,9,17) 111.7233 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2446 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0991 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.2878 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2832 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0268 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.8526 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.5005 -DE/DX = 0.0 ! ! A26 A(1,16,9) 107.9663 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5005 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.6475 -DE/DX = 0.0 ! ! A30 A(9,16,12) 110.1 -DE/DX = 0.0 ! ! A31 L(9,17,18,7,-1) 178.9923 -DE/DX = 0.0 ! ! A32 L(9,17,18,7,-2) 180.5675 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -59.5993 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 60.2747 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -179.8513 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 60.126 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -60.126 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 179.8513 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -60.2747 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 59.5993 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.2226 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -59.3351 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 179.3848 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.5694 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 61.0118 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -60.2683 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.466 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -179.0237 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) 59.6962 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 58.5936 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 178.0889 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) -60.9017 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -58.5936 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 60.9017 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) -178.0889 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) 180.0 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) -60.5047 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) 60.5047 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 60.466 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -59.6962 -DE/DX = 0.0 ! ! D30 D(13,12,16,9) 179.0237 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -179.5694 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 60.2683 -DE/DX = 0.0 ! ! D33 D(14,12,16,9) -61.0118 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) -59.2226 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -179.3848 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 13 08:58:33 2015.