Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\N(CH3)3(CH2CN)+\YY_N(CH3)3(C H2CN)+_OPT_631G_DP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2CN)]+ Optimisation ------------------------------ 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=-6.51077199D-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 4.38D-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 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.255358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0903 -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) 1.514 -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) 1.5263 -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) 1.514 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.9452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.3183 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0701 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9452 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.455 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0701 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2835 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.1012 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.8513 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2466 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0281 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.2834 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.713 -DE/DX = 0.0 ! ! A14 A(10,9,16) 107.7822 -DE/DX = 0.0 ! ! A15 A(10,9,17) 110.3685 -DE/DX = 0.0 ! ! A16 A(11,9,16) 107.7822 -DE/DX = 0.0 ! ! A17 A(11,9,17) 110.3685 -DE/DX = 0.0 ! ! A18 A(16,9,17) 111.719 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2466 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.1012 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.2834 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2835 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0281 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.8513 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.4965 -DE/DX = 0.0 ! ! A26 A(1,16,9) 107.9704 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.4965 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1016 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.6481 -DE/DX = 0.0 ! ! A30 A(9,16,12) 110.1016 -DE/DX = 0.0 ! ! A31 L(9,17,18,7,-1) 178.9858 -DE/DX = 0.0 ! ! A32 L(9,17,18,7,-2) 180.5711 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -59.6028 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 60.2733 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -179.8507 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 60.1239 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -60.1239 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 179.8507 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -60.2733 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 59.6028 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.2501 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -59.3111 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 179.4054 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.5973 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 61.036 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -60.2474 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.4377 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -178.9989 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) 59.7176 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 58.5869 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 178.0808 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) -60.907 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -58.5869 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 60.907 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) -178.0808 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) 180.0 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) -60.5061 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) 60.5061 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 60.4377 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -59.7176 -DE/DX = 0.0 ! ! D30 D(13,12,16,9) 178.9989 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -179.5973 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 60.2474 -DE/DX = 0.0 ! ! D33 D(14,12,16,9) -61.036 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) -59.2501 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -179.4054 -DE/DX = 0.0 ! ! D36 D(15,12,16,9) 59.3111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|YY34 12|13-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||[N(CH3)3(CH2CN)]+ Optimisation||1,1|C,-1.97 490935,0.73913529,0.|H,-2.02708152,1.35983863,-0.89486228|H,-2.7914623 8,0.01755158,0.|H,-2.02708152,1.35983863,0.89486228|C,-0.58586979,-0.8 8687618,-1.23748816|H,-0.65598191,-0.25014383,-2.11995989|H,0.36238171 ,-1.42369586,-1.23337798|H,-1.41767376,-1.59055093,-1.21634076|C,0.468 29838,1.00186244,0.|H,0.35385905,1.62875158,0.88867393|H,0.35385905,1. 62875158,-0.88867393|C,-0.58586979,-0.88687618,1.23748816|H,-1.4176737 6,-1.59055093,1.21634076|H,0.36238171,-1.42369586,1.23337798|H,-0.6559 8191,-0.25014383,2.11995989|N,-0.66682348,-0.01846738,0.|C,1.77674557, 0.35434777,0.|N,2.80540707,-0.18089112,0.||Version=EM64W-G09RevD.01|St ate=1-A'|HF=-306.3937621|RMSD=5.095e-010|RMSF=2.060e-005|Dipole=-2.232 7016,0.3977842,0.|Quadrupole=-3.350162,2.0271604,1.3230016,1.3785054,0 .,0.|PG=CS [SG(C3H1N2),X(C2H10)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 13 08:48:34 2015.