Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1952. 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 10-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH 3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------- opt_CN_Cat ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.36496 -0.69467 1.0296 C -0.24659 -1.21483 0.08642 H -0.72553 -1.38603 -0.88236 H 0.07419 -2.16337 0.52429 C -2.48859 -1.71806 1.05211 H -2.90797 -1.81435 0.04976 H -2.09154 -2.67754 1.38586 H -3.2603 -1.37922 1.74361 C -0.79039 -0.52344 2.41476 H 0.06657 0.14519 2.35237 H -0.47696 -1.49904 2.78794 H -1.56012 -0.10521 3.06346 C -1.8808 0.63271 0.52753 H -1.05784 1.34582 0.51833 H -2.28561 0.50092 -0.47725 H -2.66648 0.9824 1.19737 C 0.81987 -0.32383 0.0565 N 1.9477 0.61845 0.02487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 estimate D2E/DX2 ! ! R2 R(1,5) 1.52 estimate D2E/DX2 ! ! R3 R(1,9) 1.5093 estimate D2E/DX2 ! ! R4 R(1,13) 1.51 estimate D2E/DX2 ! ! R5 R(2,3) 1.0942 estimate D2E/DX2 ! ! R6 R(2,4) 1.0929 estimate D2E/DX2 ! ! R7 R(2,17) 1.39 estimate D2E/DX2 ! ! R8 R(5,6) 1.0908 estimate D2E/DX2 ! ! R9 R(5,7) 1.0907 estimate D2E/DX2 ! ! R10 R(5,8) 1.0902 estimate D2E/DX2 ! ! R11 R(9,10) 1.0887 estimate D2E/DX2 ! ! R12 R(9,11) 1.0906 estimate D2E/DX2 ! ! R13 R(9,12) 1.0901 estimate D2E/DX2 ! ! R14 R(13,14) 1.089 estimate D2E/DX2 ! ! R15 R(13,15) 1.0913 estimate D2E/DX2 ! ! R16 R(13,16) 1.0901 estimate D2E/DX2 ! ! R17 R(17,18) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.4146 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.7405 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.79 estimate D2E/DX2 ! ! A4 A(5,1,9) 110.1329 estimate D2E/DX2 ! ! A5 A(5,1,13) 110.1356 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.6004 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.96 estimate D2E/DX2 ! ! A8 A(1,2,4) 104.9986 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.5453 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.3295 estimate D2E/DX2 ! ! A11 A(3,2,17) 114.65 estimate D2E/DX2 ! ! A12 A(4,2,17) 109.8635 estimate D2E/DX2 ! ! A13 A(1,5,6) 109.2712 estimate D2E/DX2 ! ! A14 A(1,5,7) 109.1295 estimate D2E/DX2 ! ! A15 A(1,5,8) 108.8689 estimate D2E/DX2 ! ! A16 A(6,5,7) 110.0894 estimate D2E/DX2 ! ! A17 A(6,5,8) 109.7641 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.6946 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.4642 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.7815 estimate D2E/DX2 ! ! A21 A(1,9,12) 108.7152 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0469 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.7504 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0315 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.6799 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.0691 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.8995 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.5882 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.8656 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.7046 estimate D2E/DX2 ! ! A31 L(2,17,18,10,-1) 180.0 estimate D2E/DX2 ! ! A32 L(2,17,18,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 56.5617 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -60.2278 estimate D2E/DX2 ! ! D3 D(5,1,2,17) -178.657 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 176.3001 estimate D2E/DX2 ! ! D5 D(9,1,2,4) 59.5105 estimate D2E/DX2 ! ! D6 D(9,1,2,17) -58.9187 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -63.7958 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 179.4147 estimate D2E/DX2 ! ! D9 D(13,1,2,17) 60.9855 estimate D2E/DX2 ! ! D10 D(2,1,5,6) -62.3891 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 58.0362 estimate D2E/DX2 ! ! D12 D(2,1,5,8) 177.7393 estimate D2E/DX2 ! ! D13 D(9,1,5,6) 178.7482 estimate D2E/DX2 ! ! D14 D(9,1,5,7) -60.8266 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 58.8766 estimate D2E/DX2 ! ! D16 D(13,1,5,6) 57.7532 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 178.1784 estimate D2E/DX2 ! ! D18 D(13,1,5,8) -62.1184 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 56.3468 estimate D2E/DX2 ! ! D20 D(2,1,9,11) -63.3406 estimate D2E/DX2 ! ! D21 D(2,1,9,12) 176.844 estimate D2E/DX2 ! ! D22 D(5,1,9,10) 175.01 estimate D2E/DX2 ! ! D23 D(5,1,9,11) 55.3226 estimate D2E/DX2 ! ! D24 D(5,1,9,12) -64.4928 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -63.6751 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 176.6375 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 56.8222 estimate D2E/DX2 ! ! D28 D(2,1,13,14) -60.5304 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 60.1084 estimate D2E/DX2 ! ! D30 D(2,1,13,16) 179.8063 estimate D2E/DX2 ! ! D31 D(5,1,13,14) -179.8383 estimate D2E/DX2 ! ! D32 D(5,1,13,15) -59.1995 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 60.4983 estimate D2E/DX2 ! ! D34 D(9,1,13,14) 58.8484 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 179.4872 estimate D2E/DX2 ! ! D36 D(9,1,13,16) -60.8149 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 7 0 -1.364957 -0.694667 1.029599 2 6 0 -0.246589 -1.214828 0.086417 3 1 0 -0.725531 -1.386027 -0.882359 4 1 0 0.074187 -2.163372 0.524286 5 6 0 -2.488593 -1.718061 1.052107 6 1 0 -2.907968 -1.814354 0.049763 7 1 0 -2.091541 -2.677535 1.385858 8 1 0 -3.260298 -1.379220 1.743612 9 6 0 -0.790390 -0.523438 2.414760 10 1 0 0.066575 0.145185 2.352366 11 1 0 -0.476963 -1.499040 2.787943 12 1 0 -1.560124 -0.105210 3.063463 13 6 0 -1.880804 0.632711 0.527532 14 1 0 -1.057836 1.345818 0.518331 15 1 0 -2.285613 0.500916 -0.477251 16 1 0 -2.666483 0.982402 1.197372 17 6 0 0.819865 -0.323829 0.056504 18 7 0 1.947698 0.618451 0.024870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552709 0.000000 3 H 2.131297 1.094176 0.000000 4 H 2.117444 1.092868 1.795122 0.000000 5 C 1.520000 2.492465 2.638331 2.654192 0.000000 6 H 2.143516 2.728317 2.411503 3.039775 1.090798 7 H 2.141637 2.689220 2.945978 2.386849 1.090702 8 H 2.137930 3.443219 3.649769 3.635992 1.090193 9 C 1.509344 2.488960 3.408704 2.647786 2.483514 10 H 2.122345 2.661247 3.665445 2.944719 3.419246 11 H 2.127751 2.726187 3.680446 2.422653 2.666037 12 H 2.126535 3.437940 4.231613 3.654370 2.740237 13 C 1.510000 2.505722 2.719881 3.411755 2.484092 14 H 2.125864 2.720585 3.087934 3.687265 3.423352 15 H 2.132516 2.723806 2.481638 3.697318 2.702591 16 H 2.129478 3.452235 3.701625 4.226133 2.710212 17 C 2.420306 1.390000 2.097136 2.039308 3.725722 18 N 3.702357 2.860000 3.462247 3.390871 5.118124 6 7 8 9 10 6 H 0.000000 7 H 1.787956 0.000000 8 H 1.783985 1.783144 0.000000 9 C 3.426925 2.718781 2.698749 0.000000 10 H 4.241424 3.682303 3.709781 1.088732 0.000000 11 H 3.675166 2.441630 2.975221 1.090551 1.785676 12 H 3.717559 3.116668 2.501139 1.090055 1.792904 13 C 2.696563 3.426202 2.725751 2.467248 2.712928 14 H 3.691779 4.243645 3.711871 2.676208 2.463636 15 H 2.454699 3.689362 3.068738 3.413023 3.696764 16 H 3.032682 3.709612 2.495647 2.696166 3.082944 17 C 4.014779 3.972833 4.539594 2.862541 2.461382 18 N 5.431083 5.388068 5.836779 3.809543 3.029826 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 3.409485 2.660509 0.000000 14 H 3.685346 2.972453 1.088982 0.000000 15 H 4.234683 3.664748 1.091252 1.792339 0.000000 16 H 3.671712 2.426773 1.090073 1.783511 1.783606 17 C 3.244017 3.841086 2.903524 2.554754 3.257161 18 N 4.242326 4.696973 3.861386 3.131422 4.264607 16 17 18 16 H 0.000000 17 C 3.893898 0.000000 18 N 4.774713 1.470000 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.696465 0.030349 0.000850 2 6 0 0.424815 -1.035353 -0.133008 3 1 0 0.225719 -1.565593 -1.069186 4 1 0 0.282751 -1.704005 0.719683 5 6 0 -2.040490 -0.677683 -0.050998 6 1 0 -2.152191 -1.167610 -1.019158 7 1 0 -2.086502 -1.416334 0.750194 8 1 0 -2.832627 0.059296 0.082799 9 6 0 -0.534460 0.741343 1.322349 10 1 0 0.468420 1.162796 1.366483 11 1 0 -0.672597 0.019931 2.128442 12 1 0 -1.286927 1.526995 1.391374 13 6 0 -0.590736 1.028198 -1.127520 14 1 0 0.379912 1.518489 -1.069733 15 1 0 -0.699876 0.504022 -2.078392 16 1 0 -1.385601 1.766585 -1.021526 17 6 0 1.677452 -0.437224 -0.060605 18 7 0 3.002184 0.195329 0.015966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4524848 1.6704496 1.6489147 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.3749084321 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.36D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.272366099 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0119 ********************************************************************** 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 -- -14.66488 -14.58131 -10.46837 -10.45514 -10.42896 Alpha occ. eigenvalues -- -10.42148 -10.42101 -1.20988 -1.01407 -0.94853 Alpha occ. eigenvalues -- -0.93707 -0.93478 -0.83616 -0.75551 -0.72214 Alpha occ. eigenvalues -- -0.71647 -0.67537 -0.65486 -0.61756 -0.60825 Alpha occ. eigenvalues -- -0.59530 -0.59160 -0.58953 -0.58795 -0.54466 Alpha occ. eigenvalues -- -0.45797 -0.44933 Alpha virt. eigenvalues -- -0.24881 -0.22348 -0.13102 -0.08024 -0.07827 Alpha virt. eigenvalues -- -0.07688 -0.07035 -0.05148 -0.03860 -0.03537 Alpha virt. eigenvalues -- -0.02991 -0.02194 -0.02007 -0.00615 0.00471 Alpha virt. eigenvalues -- 0.01779 0.02380 0.03619 0.16436 0.28022 Alpha virt. eigenvalues -- 0.28170 0.28778 0.30120 0.35453 0.37126 Alpha virt. eigenvalues -- 0.38431 0.42748 0.43101 0.44981 0.48816 Alpha virt. eigenvalues -- 0.49290 0.53072 0.54929 0.56196 0.56522 Alpha virt. eigenvalues -- 0.59427 0.61981 0.63470 0.64014 0.64376 Alpha virt. eigenvalues -- 0.67609 0.68104 0.68729 0.69491 0.71685 Alpha virt. eigenvalues -- 0.72578 0.73943 0.74880 0.77697 0.78258 Alpha virt. eigenvalues -- 0.79108 0.79450 0.97754 1.01701 1.06326 Alpha virt. eigenvalues -- 1.17987 1.22870 1.24079 1.25326 1.26873 Alpha virt. eigenvalues -- 1.29252 1.37923 1.43530 1.44417 1.48136 Alpha virt. eigenvalues -- 1.53258 1.58210 1.60130 1.61612 1.62860 Alpha virt. eigenvalues -- 1.63781 1.64135 1.66362 1.66853 1.68963 Alpha virt. eigenvalues -- 1.73173 1.76496 1.81508 1.81779 1.82770 Alpha virt. eigenvalues -- 1.84904 1.85557 1.86255 1.88773 1.89341 Alpha virt. eigenvalues -- 1.90278 1.91235 1.92044 1.92518 2.00041 Alpha virt. eigenvalues -- 2.07962 2.10828 2.14215 2.19706 2.21222 Alpha virt. eigenvalues -- 2.24693 2.26419 2.37352 2.39162 2.41923 Alpha virt. eigenvalues -- 2.42559 2.43975 2.45763 2.47256 2.47763 Alpha virt. eigenvalues -- 2.48160 2.61753 2.65683 2.67120 2.68666 Alpha virt. eigenvalues -- 2.69204 2.71735 2.72900 2.77402 2.85786 Alpha virt. eigenvalues -- 2.97257 3.02852 3.03643 3.08271 3.19747 Alpha virt. eigenvalues -- 3.20544 3.22023 3.22316 3.22979 3.29683 Alpha virt. eigenvalues -- 3.30535 3.57258 3.93291 4.07064 4.30770 Alpha virt. eigenvalues -- 4.32264 4.33189 4.45459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.897379 0.203055 -0.033521 -0.033780 0.232491 -0.028255 2 C 0.203055 5.063134 0.382305 0.385385 -0.042416 -0.003175 3 H -0.033521 0.382305 0.468178 -0.018911 -0.001363 0.003576 4 H -0.033780 0.385385 -0.018911 0.473899 -0.002029 -0.000410 5 C 0.232491 -0.042416 -0.001363 -0.002029 4.921076 0.388879 6 H -0.028255 -0.003175 0.003576 -0.000410 0.388879 0.496778 7 H -0.028463 -0.002835 -0.000560 0.003724 0.388749 -0.023391 8 H -0.027145 0.003362 -0.000026 -0.000031 0.391347 -0.022491 9 C 0.230195 -0.043314 0.003527 -0.002742 -0.041925 0.003633 10 H -0.030328 -0.009269 0.000262 -0.000404 0.003547 -0.000167 11 H -0.030595 -0.001270 0.000012 0.003636 -0.002652 0.000041 12 H -0.028476 0.003965 -0.000136 -0.000077 -0.002621 -0.000002 13 C 0.229388 -0.041412 -0.002538 0.003673 -0.042306 -0.002682 14 H -0.029843 -0.007918 -0.000211 0.000204 0.003549 0.000033 15 H -0.029986 -0.001148 0.003188 0.000013 -0.002729 0.003093 16 H -0.027834 0.003846 -0.000079 -0.000138 -0.002497 -0.000414 17 C -0.052152 0.274708 -0.028843 -0.036659 0.005800 0.000098 18 N -0.000913 -0.048973 -0.000421 -0.000539 -0.000007 0.000000 7 8 9 10 11 12 1 N -0.028463 -0.027145 0.230195 -0.030328 -0.030595 -0.028476 2 C -0.002835 0.003362 -0.043314 -0.009269 -0.001270 0.003965 3 H -0.000560 -0.000026 0.003527 0.000262 0.000012 -0.000136 4 H 0.003724 -0.000031 -0.002742 -0.000404 0.003636 -0.000077 5 C 0.388749 0.391347 -0.041925 0.003547 -0.002652 -0.002621 6 H -0.023391 -0.022491 0.003633 -0.000167 0.000041 -0.000002 7 H 0.497925 -0.022592 -0.003061 0.000022 0.003126 -0.000307 8 H -0.022592 0.486680 -0.002502 -0.000025 -0.000439 0.002724 9 C -0.003061 -0.002502 4.964525 0.383864 0.387964 0.389823 10 H 0.000022 -0.000025 0.383864 0.469327 -0.021958 -0.019558 11 H 0.003126 -0.000439 0.387964 -0.021958 0.502151 -0.022805 12 H -0.000307 0.002724 0.389823 -0.019558 -0.022805 0.490099 13 C 0.003636 -0.002711 -0.044615 -0.003102 0.003768 -0.003164 14 H -0.000165 -0.000044 -0.002800 0.002887 0.000052 -0.000492 15 H 0.000009 -0.000326 0.003731 0.000030 -0.000193 0.000055 16 H 0.000030 0.002751 -0.003545 -0.000356 0.000033 0.003373 17 C 0.000169 -0.000254 -0.010847 0.018074 -0.001460 0.000268 18 N 0.000000 0.000000 -0.001753 0.003812 -0.000008 0.000018 13 14 15 16 17 18 1 N 0.229388 -0.029843 -0.029986 -0.027834 -0.052152 -0.000913 2 C -0.041412 -0.007918 -0.001148 0.003846 0.274708 -0.048973 3 H -0.002538 -0.000211 0.003188 -0.000079 -0.028843 -0.000421 4 H 0.003673 0.000204 0.000013 -0.000138 -0.036659 -0.000539 5 C -0.042306 0.003549 -0.002729 -0.002497 0.005800 -0.000007 6 H -0.002682 0.000033 0.003093 -0.000414 0.000098 0.000000 7 H 0.003636 -0.000165 0.000009 0.000030 0.000169 0.000000 8 H -0.002711 -0.000044 -0.000326 0.002751 -0.000254 0.000000 9 C -0.044615 -0.002800 0.003731 -0.003545 -0.010847 -0.001753 10 H -0.003102 0.002887 0.000030 -0.000356 0.018074 0.003812 11 H 0.003768 0.000052 -0.000193 0.000033 -0.001460 -0.000008 12 H -0.003164 -0.000492 0.000055 0.003373 0.000268 0.000018 13 C 4.956122 0.385591 0.388210 0.389633 -0.008490 -0.001158 14 H 0.385591 0.471323 -0.021227 -0.020937 0.014766 0.002943 15 H 0.388210 -0.021227 0.500442 -0.023202 -0.001404 -0.000014 16 H 0.389633 -0.020937 -0.023202 0.491483 0.000222 0.000013 17 C -0.008490 0.014766 -0.001404 0.000222 5.098801 0.477966 18 N -0.001158 0.002943 -0.000014 0.000013 0.477966 6.830055 Mulliken charges: 1 1 N -0.411217 2 C -0.118031 3 H 0.225560 4 H 0.225185 5 C -0.194893 6 H 0.184857 7 H 0.183982 8 H 0.191723 9 C -0.210158 10 H 0.203343 11 H 0.180598 12 H 0.187314 13 C -0.207843 14 H 0.202291 15 H 0.181457 16 H 0.187617 17 C 0.249237 18 N -0.261021 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411217 2 C 0.332714 5 C 0.365669 9 C 0.361096 13 C 0.363522 17 C 0.249237 18 N -0.261021 Electronic spatial extent (au): = 831.0277 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4934 Y= -0.8871 Z= -0.0853 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5392 YY= -34.1997 ZZ= -35.4409 XY= -0.9791 XZ= -0.0112 YZ= 0.1213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1459 YY= 2.1935 ZZ= 0.9524 XY= -0.9791 XZ= -0.0112 YZ= 0.1213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.5896 YYY= -0.6104 ZZZ= 0.2442 XYY= -7.0000 XXY= -2.4415 XXZ= -0.2029 XZZ= -7.5185 YZZ= 0.8418 YYZ= -0.4605 XYZ= 0.1051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.5054 YYYY= -191.7832 ZZZZ= -179.1669 XXXY= 0.6639 XXXZ= -0.3245 YYYX= -2.5493 YYYZ= -1.8079 ZZZX= 0.8987 ZZZY= 1.2989 XXYY= -136.2215 XXZZ= -144.6512 YYZZ= -56.9806 XXYZ= 1.1069 YYXZ= -0.3247 ZZXY= 0.5855 N-N= 3.103749084321D+02 E-N=-1.318303072291D+03 KE= 3.026696719815D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004970102 -0.002984952 0.000920611 2 6 -0.039642162 -0.023378007 0.012471816 3 1 0.003607842 -0.000581359 -0.003144003 4 1 0.000581891 -0.005395977 -0.003128779 5 6 0.002686727 0.001955634 -0.000330856 6 1 0.000634847 0.000664070 -0.000148846 7 1 0.000568390 0.000423527 0.000111293 8 1 0.000735730 0.001095016 0.000047154 9 6 -0.001626476 -0.001392320 0.002012325 10 1 0.000038548 0.001148204 0.001125304 11 1 -0.000007560 -0.000090802 0.000315454 12 1 0.000100992 0.000021756 -0.000259346 13 6 -0.001849266 0.000489932 -0.000779774 14 1 0.000477468 0.000424968 -0.000879569 15 1 0.000734282 0.000065112 0.000143063 16 1 0.000003321 -0.001117692 0.000616228 17 6 0.256456845 0.210613016 -0.015856705 18 7 -0.218531317 -0.181960126 0.006764631 ------------------------------------------------------------------- Cartesian Forces: Max 0.256456845 RMS 0.059891015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.284446973 RMS 0.031355219 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00245 0.00766 Eigenvalues --- 0.00766 0.04561 0.04759 0.04899 0.05758 Eigenvalues --- 0.05789 0.05806 0.05814 0.05851 0.05864 Eigenvalues --- 0.05889 0.06641 0.14280 0.14489 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 --- 0.22776 0.27422 0.30367 0.31350 0.31416 Eigenvalues --- 0.34334 0.34483 0.34668 0.34721 0.34732 Eigenvalues --- 0.34749 0.34790 0.34804 0.34806 0.34931 Eigenvalues --- 0.34960 0.35740 0.47319 RFO step: Lambda=-1.60852586D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.01991875 RMS(Int)= 0.01040577 Iteration 2 RMS(Cart)= 0.00996200 RMS(Int)= 0.00002039 Iteration 3 RMS(Cart)= 0.00001567 RMS(Int)= 0.00001904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 0.00377 0.00000 0.00467 0.00467 2.93887 R2 2.87238 -0.00621 0.00000 -0.00721 -0.00721 2.86518 R3 2.85225 0.00233 0.00000 0.00264 0.00264 2.85489 R4 2.85349 0.00039 0.00000 0.00045 0.00045 2.85393 R5 2.06769 0.00130 0.00000 0.00138 0.00138 2.06908 R6 2.06522 0.00360 0.00000 0.00384 0.00384 2.06906 R7 2.62672 0.04766 0.00000 0.04052 0.04052 2.66724 R8 2.06131 -0.00017 0.00000 -0.00018 -0.00018 2.06113 R9 2.06113 -0.00013 0.00000 -0.00014 -0.00014 2.06099 R10 2.06017 -0.00015 0.00000 -0.00016 -0.00016 2.06001 R11 2.05741 0.00067 0.00000 0.00071 0.00071 2.05811 R12 2.06084 0.00019 0.00000 0.00020 0.00020 2.06104 R13 2.05991 -0.00022 0.00000 -0.00023 -0.00023 2.05968 R14 2.05788 0.00065 0.00000 0.00068 0.00068 2.05856 R15 2.06217 -0.00041 0.00000 -0.00044 -0.00044 2.06173 R16 2.05994 0.00002 0.00000 0.00002 0.00002 2.05996 R17 2.77790 -0.28445 0.00000 -0.29587 -0.29587 2.48203 A1 1.89219 -0.00095 0.00000 -0.00205 -0.00205 1.89014 A2 1.89788 0.00234 0.00000 0.00502 0.00502 1.90290 A3 1.91620 -0.00045 0.00000 -0.00051 -0.00051 1.91568 A4 1.92218 -0.00114 0.00000 -0.00230 -0.00230 1.91988 A5 1.92223 0.00023 0.00000 -0.00046 -0.00046 1.92177 A6 1.91289 -0.00002 0.00000 0.00034 0.00034 1.91323 A7 1.84935 0.00301 0.00000 0.00466 0.00464 1.85399 A8 1.83257 0.00362 0.00000 0.00718 0.00711 1.83968 A9 1.92938 0.01071 0.00000 0.01509 0.01502 1.94440 A10 1.92561 -0.00464 0.00000 -0.00878 -0.00880 1.91682 A11 2.00102 -0.00848 0.00000 -0.01425 -0.01428 1.98674 A12 1.91748 -0.00279 0.00000 -0.00159 -0.00171 1.91577 A13 1.90714 -0.00092 0.00000 -0.00155 -0.00155 1.90559 A14 1.90467 -0.00050 0.00000 -0.00079 -0.00079 1.90388 A15 1.90012 -0.00163 0.00000 -0.00279 -0.00279 1.89733 A16 1.92142 0.00087 0.00000 0.00156 0.00156 1.92298 A17 1.91575 0.00109 0.00000 0.00173 0.00173 1.91747 A18 1.91453 0.00105 0.00000 0.00176 0.00176 1.91629 A19 1.89306 0.00157 0.00000 0.00270 0.00270 1.89576 A20 1.89860 0.00030 0.00000 0.00060 0.00060 1.89920 A21 1.89744 -0.00068 0.00000 -0.00133 -0.00133 1.89611 A22 1.92068 -0.00031 0.00000 -0.00014 -0.00014 1.92054 A23 1.93296 -0.00078 0.00000 -0.00153 -0.00153 1.93143 A24 1.92041 -0.00005 0.00000 -0.00024 -0.00024 1.92017 A25 1.89682 0.00076 0.00000 0.00131 0.00131 1.89813 A26 1.90362 -0.00008 0.00000 -0.00021 -0.00021 1.90341 A27 1.90065 -0.00182 0.00000 -0.00300 -0.00300 1.89765 A28 1.93013 -0.00051 0.00000 -0.00097 -0.00097 1.92916 A29 1.91752 0.00077 0.00000 0.00146 0.00146 1.91898 A30 1.91471 0.00084 0.00000 0.00135 0.00135 1.91606 A31 3.14159 -0.00214 0.00000 -0.00684 -0.00684 3.13476 A32 3.14159 0.00062 0.00000 0.00197 0.00197 3.14356 D1 0.98719 -0.00023 0.00000 -0.00054 -0.00055 0.98664 D2 -1.05117 0.00203 0.00000 0.00405 0.00408 -1.04710 D3 -3.11815 -0.00218 0.00000 -0.00583 -0.00585 -3.12401 D4 3.07702 -0.00080 0.00000 -0.00161 -0.00161 3.07540 D5 1.03865 0.00146 0.00000 0.00298 0.00301 1.04166 D6 -1.02832 -0.00275 0.00000 -0.00689 -0.00692 -1.03525 D7 -1.11345 0.00033 0.00000 0.00157 0.00157 -1.11188 D8 3.13138 0.00259 0.00000 0.00616 0.00619 3.13757 D9 1.06440 -0.00161 0.00000 -0.00371 -0.00374 1.06066 D10 -1.08889 0.00078 0.00000 0.00173 0.00173 -1.08717 D11 1.01292 0.00098 0.00000 0.00221 0.00221 1.01513 D12 3.10214 0.00098 0.00000 0.00222 0.00222 3.10435 D13 3.11974 -0.00082 0.00000 -0.00180 -0.00180 3.11795 D14 -1.06162 -0.00063 0.00000 -0.00132 -0.00132 -1.06294 D15 1.02759 -0.00062 0.00000 -0.00130 -0.00131 1.02628 D16 1.00798 -0.00021 0.00000 -0.00043 -0.00043 1.00755 D17 3.10980 -0.00002 0.00000 0.00005 0.00005 3.10985 D18 -1.08417 -0.00001 0.00000 0.00006 0.00006 -1.08411 D19 0.98344 0.00098 0.00000 0.00265 0.00266 0.98609 D20 -1.10550 0.00026 0.00000 0.00090 0.00090 -1.10460 D21 3.08651 0.00055 0.00000 0.00161 0.00162 3.08813 D22 3.05450 0.00057 0.00000 0.00183 0.00183 3.05633 D23 0.96556 -0.00015 0.00000 0.00008 0.00008 0.96564 D24 -1.12561 0.00014 0.00000 0.00080 0.00079 -1.12482 D25 -1.11134 0.00011 0.00000 0.00001 0.00001 -1.11133 D26 3.08291 -0.00060 0.00000 -0.00174 -0.00174 3.08116 D27 0.99173 -0.00031 0.00000 -0.00103 -0.00103 0.99071 D28 -1.05645 -0.00112 0.00000 -0.00263 -0.00262 -1.05908 D29 1.04909 -0.00133 0.00000 -0.00314 -0.00313 1.04596 D30 3.13821 -0.00144 0.00000 -0.00340 -0.00340 3.13481 D31 -3.13877 0.00019 0.00000 0.00050 0.00050 -3.13827 D32 -1.03323 -0.00002 0.00000 -0.00001 -0.00001 -1.03324 D33 1.05590 -0.00013 0.00000 -0.00028 -0.00028 1.05562 D34 1.02710 0.00146 0.00000 0.00343 0.00343 1.03053 D35 3.13264 0.00126 0.00000 0.00293 0.00292 3.13557 D36 -1.06142 0.00115 0.00000 0.00266 0.00266 -1.05876 Item Value Threshold Converged? Maximum Force 0.284447 0.000450 NO RMS Force 0.031355 0.000300 NO Maximum Displacement 0.168573 0.001800 NO RMS Displacement 0.028639 0.001200 NO Predicted change in Energy=-7.059832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.360835 -0.689653 1.032585 2 6 0 -0.238025 -1.205361 0.088160 3 1 0 -0.711064 -1.377124 -0.884237 4 1 0 0.087151 -2.159057 0.516562 5 6 0 -2.477689 -1.714936 1.048461 6 1 0 -2.891896 -1.809259 0.043885 7 1 0 -2.077424 -2.673114 1.381855 8 1 0 -3.251779 -1.378118 1.738152 9 6 0 -0.795413 -0.519903 2.423204 10 1 0 0.059095 0.153358 2.371341 11 1 0 -0.480665 -1.495180 2.796436 12 1 0 -1.571925 -0.106910 3.066958 13 6 0 -1.880655 0.636677 0.531134 14 1 0 -1.061285 1.354500 0.525525 15 1 0 -2.280900 0.504955 -0.475235 16 1 0 -2.670226 0.978754 1.200345 17 6 0 0.849676 -0.307032 0.042500 18 7 0 1.858493 0.533306 0.007539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.555183 0.000000 3 H 2.137528 1.094909 0.000000 4 H 2.126521 1.094899 1.791872 0.000000 5 C 1.516186 2.489566 2.640152 2.656796 0.000000 6 H 2.138970 2.722074 2.409186 3.036528 1.090705 7 H 2.137664 2.685393 2.946473 2.387126 1.090628 8 H 2.132482 3.440208 3.651323 3.640138 1.090108 9 C 1.510741 2.496590 3.417764 2.664775 2.479531 10 H 2.125826 2.673445 3.678900 2.964499 3.416988 11 H 2.129493 2.734525 3.689766 2.441510 2.663046 12 H 2.126693 3.443707 4.238687 3.669927 2.735048 13 C 1.510237 2.507501 2.725181 3.418859 2.480758 14 H 2.127300 2.724323 3.093842 3.696495 3.420688 15 H 2.132400 2.723221 2.484731 3.699768 2.699684 16 H 2.127494 3.452957 3.705935 4.232794 2.704830 17 C 2.452147 1.411444 2.107095 2.058198 3.750402 18 N 3.593108 2.724858 3.323798 3.262756 4.994056 6 7 8 9 10 6 H 0.000000 7 H 1.788792 0.000000 8 H 1.784921 1.784117 0.000000 9 C 3.423279 2.713720 2.690644 0.000000 10 H 4.239961 3.678687 3.702463 1.089107 0.000000 11 H 3.672767 2.436843 2.968626 1.090656 1.785980 12 H 3.712047 3.111351 2.490704 1.089933 1.792163 13 C 2.691212 3.423034 2.719609 2.468878 2.717092 14 H 3.686799 4.241170 3.706202 2.680534 2.470836 15 H 2.449161 3.686504 3.063928 3.414375 3.701647 16 H 3.026475 3.704120 2.486420 2.693749 3.082483 17 C 4.031879 3.995013 4.565566 2.901617 2.502094 18 N 5.296709 5.259403 5.723937 3.740041 2.994954 11 12 13 14 15 11 H 0.000000 12 H 1.786428 0.000000 13 C 3.411213 2.660571 0.000000 14 H 3.689828 2.975795 1.089344 0.000000 15 H 4.236179 3.663899 1.091020 1.791845 0.000000 16 H 3.669064 2.422638 1.090084 1.784730 1.784272 17 C 3.281107 3.879632 2.929856 2.577940 3.275344 18 N 4.167057 4.640872 3.777045 3.076975 4.167547 16 17 18 16 H 0.000000 17 C 3.922188 0.000000 18 N 4.704307 1.313431 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.686865 0.026348 -0.000332 2 6 0 0.462355 -1.016964 -0.097225 3 1 0 0.286284 -1.581374 -1.018782 4 1 0 0.333801 -1.672687 0.770131 5 6 0 -2.008302 -0.715933 -0.040881 6 1 0 -2.097937 -1.236249 -0.995278 7 1 0 -2.041028 -1.430996 0.781970 8 1 0 -2.818250 0.005957 0.064917 9 6 0 -0.558103 0.781464 1.301803 10 1 0 0.431642 1.233894 1.344996 11 1 0 -0.685439 0.081480 2.128446 12 1 0 -1.332921 1.547141 1.338555 13 6 0 -0.598298 0.992500 -1.157710 14 1 0 0.358892 1.510292 -1.109253 15 1 0 -0.686108 0.437265 -2.092765 16 1 0 -1.414243 1.710853 -1.077177 17 6 0 1.728378 -0.395407 -0.042206 18 7 0 2.902454 0.190862 0.011982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4606826 1.7116964 1.6911505 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7168797626 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.20D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.014736 0.002087 -0.007468 Ang= 1.91 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.352693722 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001465837 -0.002286952 -0.001927488 2 6 -0.030033857 -0.017993880 0.011667889 3 1 0.003423990 0.000306257 -0.001323528 4 1 -0.000313842 -0.002467787 -0.003024547 5 6 0.002090775 0.001343542 -0.000522584 6 1 0.000347192 0.000382553 -0.000021969 7 1 0.000254786 0.000290908 0.000086807 8 1 0.000473269 0.000750428 -0.000015718 9 6 -0.000747915 -0.001273193 0.001024286 10 1 -0.000232141 0.000977734 0.000973458 11 1 -0.000032862 -0.000017273 0.000128803 12 1 0.000064104 0.000085600 -0.000189222 13 6 -0.001264830 0.000434645 -0.000531333 14 1 0.000144148 0.000325768 -0.000654738 15 1 0.000599622 0.000047861 0.000085027 16 1 0.000020824 -0.000750506 0.000409939 17 6 0.197889274 0.164521268 -0.012763247 18 7 -0.174148375 -0.144676975 0.006598163 ------------------------------------------------------------------- Cartesian Forces: Max 0.197889274 RMS 0.046965615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.226499556 RMS 0.024832222 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.03D-02 DEPred=-7.06D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0128D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00245 0.00766 Eigenvalues --- 0.00766 0.04579 0.04750 0.04892 0.05665 Eigenvalues --- 0.05772 0.05808 0.05836 0.05863 0.05866 Eigenvalues --- 0.05874 0.06580 0.14284 0.14487 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.18922 0.23220 0.28047 0.30376 0.31351 Eigenvalues --- 0.31419 0.34353 0.34542 0.34668 0.34721 Eigenvalues --- 0.34732 0.34749 0.34790 0.34804 0.34806 Eigenvalues --- 0.34931 0.34960 0.47747 RFO step: Lambda=-3.31260421D-03 EMin= 2.29999837D-03 Quartic linear search produced a step of 1.03473. Iteration 1 RMS(Cart)= 0.05044886 RMS(Int)= 0.01964685 Iteration 2 RMS(Cart)= 0.02057681 RMS(Int)= 0.00039607 Iteration 3 RMS(Cart)= 0.00063427 RMS(Int)= 0.00012776 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00012776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93887 -0.00290 0.00484 -0.04433 -0.03949 2.89938 R2 2.86518 -0.00421 -0.00746 0.00559 -0.00187 2.86331 R3 2.85489 0.00140 0.00273 -0.00303 -0.00030 2.85459 R4 2.85393 0.00045 0.00046 0.00086 0.00132 2.85526 R5 2.06908 -0.00035 0.00143 -0.00805 -0.00662 2.06246 R6 2.06906 0.00087 0.00397 -0.01147 -0.00750 2.06156 R7 2.66724 0.03113 0.04193 -0.01517 0.02676 2.69400 R8 2.06113 -0.00014 -0.00018 -0.00009 -0.00027 2.06087 R9 2.06099 -0.00014 -0.00014 -0.00019 -0.00033 2.06066 R10 2.06001 -0.00011 -0.00017 0.00003 -0.00014 2.05987 R11 2.05811 0.00038 0.00073 -0.00087 -0.00013 2.05798 R12 2.06104 0.00005 0.00021 -0.00056 -0.00035 2.06069 R13 2.05968 -0.00013 -0.00024 0.00026 0.00002 2.05970 R14 2.05856 0.00033 0.00071 -0.00104 -0.00034 2.05822 R15 2.06173 -0.00030 -0.00045 0.00011 -0.00034 2.06139 R16 2.05996 0.00000 0.00002 -0.00007 -0.00005 2.05991 R17 2.48203 -0.22650 -0.30615 -0.02589 -0.33203 2.14999 A1 1.89014 -0.00083 -0.00212 0.00690 0.00484 1.89498 A2 1.90290 0.00163 0.00520 -0.02660 -0.02145 1.88145 A3 1.91568 -0.00020 -0.00053 -0.00289 -0.00363 1.91206 A4 1.91988 -0.00065 -0.00238 0.01277 0.01041 1.93029 A5 1.92177 0.00010 -0.00048 0.01530 0.01482 1.93659 A6 1.91323 -0.00004 0.00035 -0.00579 -0.00568 1.90754 A7 1.85399 0.00285 0.00480 0.00645 0.01124 1.86523 A8 1.83968 0.00310 0.00735 -0.01415 -0.00720 1.83248 A9 1.94440 0.00397 0.01554 -0.05180 -0.03657 1.90782 A10 1.91682 -0.00319 -0.00910 0.03557 0.02637 1.94319 A11 1.98674 -0.00539 -0.01477 0.03196 0.01722 2.00396 A12 1.91577 -0.00064 -0.00177 -0.01042 -0.01300 1.90276 A13 1.90559 -0.00047 -0.00161 0.00528 0.00367 1.90926 A14 1.90388 -0.00019 -0.00082 0.00306 0.00224 1.90612 A15 1.89733 -0.00115 -0.00289 0.00560 0.00271 1.90004 A16 1.92298 0.00048 0.00161 -0.00530 -0.00369 1.91929 A17 1.91747 0.00065 0.00179 -0.00379 -0.00202 1.91545 A18 1.91629 0.00065 0.00182 -0.00459 -0.00278 1.91351 A19 1.89576 0.00131 0.00280 -0.00344 -0.00065 1.89512 A20 1.89920 0.00012 0.00062 -0.00286 -0.00224 1.89696 A21 1.89611 -0.00055 -0.00137 0.00321 0.00184 1.89795 A22 1.92054 -0.00017 -0.00015 -0.00241 -0.00257 1.91797 A23 1.93143 -0.00071 -0.00158 0.00222 0.00063 1.93206 A24 1.92017 0.00003 -0.00025 0.00318 0.00293 1.92310 A25 1.89813 0.00075 0.00136 -0.00021 0.00115 1.89928 A26 1.90341 -0.00013 -0.00021 0.00045 0.00024 1.90364 A27 1.89765 -0.00124 -0.00311 0.00554 0.00243 1.90008 A28 1.92916 -0.00045 -0.00100 0.00197 0.00097 1.93013 A29 1.91898 0.00044 0.00151 -0.00610 -0.00459 1.91439 A30 1.91606 0.00061 0.00140 -0.00152 -0.00013 1.91593 A31 3.13476 -0.00158 -0.00707 0.25243 0.24535 3.38011 A32 3.14356 0.00020 0.00204 -0.11982 -0.11778 3.02578 D1 0.98664 0.00033 -0.00056 0.04828 0.04775 1.03439 D2 -1.04710 0.00123 0.00422 0.01150 0.01592 -1.03117 D3 -3.12401 -0.00198 -0.00606 0.06007 0.05376 -3.07024 D4 3.07540 0.00000 -0.00167 0.05236 0.05071 3.12611 D5 1.04166 0.00089 0.00311 0.01559 0.01888 1.06055 D6 -1.03525 -0.00231 -0.00716 0.06415 0.05672 -0.97852 D7 -1.11188 0.00082 0.00162 0.02717 0.02886 -1.08301 D8 3.13757 0.00172 0.00641 -0.00960 -0.00296 3.13461 D9 1.06066 -0.00148 -0.00387 0.03896 0.03488 1.09554 D10 -1.08717 0.00052 0.00179 -0.01626 -0.01448 -1.10165 D11 1.01513 0.00070 0.00228 -0.01767 -0.01539 0.99974 D12 3.10435 0.00070 0.00230 -0.01812 -0.01583 3.08853 D13 3.11795 -0.00057 -0.00186 0.00442 0.00259 3.12054 D14 -1.06294 -0.00039 -0.00136 0.00301 0.00169 -1.06126 D15 1.02628 -0.00040 -0.00135 0.00257 0.00125 1.02753 D16 1.00755 -0.00017 -0.00045 -0.00646 -0.00694 1.00061 D17 3.10985 0.00002 0.00005 -0.00787 -0.00785 3.10200 D18 -1.08411 0.00001 0.00006 -0.00831 -0.00828 -1.09240 D19 0.98609 0.00091 0.00275 -0.03296 -0.03015 0.95595 D20 -1.10460 0.00028 0.00093 -0.02637 -0.02537 -1.12998 D21 3.08813 0.00049 0.00167 -0.03042 -0.02868 3.05945 D22 3.05633 0.00050 0.00190 -0.03304 -0.03115 3.02519 D23 0.96564 -0.00014 0.00008 -0.02644 -0.02638 0.93926 D24 -1.12482 0.00008 0.00082 -0.03049 -0.02968 -1.15450 D25 -1.11133 0.00018 0.00001 -0.00963 -0.00967 -1.12100 D26 3.08116 -0.00045 -0.00180 -0.00303 -0.00490 3.07626 D27 0.99071 -0.00024 -0.00106 -0.00708 -0.00820 0.98250 D28 -1.05908 -0.00086 -0.00272 0.00908 0.00638 -1.05270 D29 1.04596 -0.00102 -0.00324 0.01163 0.00840 1.05435 D30 3.13481 -0.00110 -0.00352 0.01333 0.00982 -3.13856 D31 -3.13827 0.00022 0.00052 -0.00704 -0.00653 3.13838 D32 -1.03324 0.00006 -0.00001 -0.00449 -0.00452 -1.03775 D33 1.05562 -0.00002 -0.00029 -0.00279 -0.00309 1.05252 D34 1.03053 0.00099 0.00355 -0.02893 -0.02538 1.00516 D35 3.13557 0.00083 0.00303 -0.02638 -0.02336 3.11221 D36 -1.05876 0.00075 0.00275 -0.02469 -0.02194 -1.08070 Item Value Threshold Converged? Maximum Force 0.226500 0.000450 NO RMS Force 0.024832 0.000300 NO Maximum Displacement 0.401711 0.001800 NO RMS Displacement 0.058920 0.001200 NO Predicted change in Energy=-6.382910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.368933 -0.685112 1.026267 2 6 0 -0.243806 -1.168436 0.101868 3 1 0 -0.684166 -1.307675 -0.887001 4 1 0 0.083281 -2.117941 0.527999 5 6 0 -2.464623 -1.731569 1.040875 6 1 0 -2.885403 -1.829276 0.039512 7 1 0 -2.045706 -2.685272 1.363441 8 1 0 -3.241846 -1.418354 1.738009 9 6 0 -0.786263 -0.506426 2.408450 10 1 0 0.072095 0.160278 2.339687 11 1 0 -0.470336 -1.480581 2.783063 12 1 0 -1.551512 -0.083372 3.059142 13 6 0 -1.895389 0.641739 0.531047 14 1 0 -1.082690 1.366830 0.537768 15 1 0 -2.287995 0.514937 -0.478761 16 1 0 -2.691163 0.975895 1.196858 17 6 0 0.837366 -0.240493 0.150184 18 7 0 1.811726 0.320730 -0.023235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.534284 0.000000 3 H 2.125344 1.091405 0.000000 4 H 2.100047 1.090933 1.802146 0.000000 5 C 1.515197 2.476061 2.658274 2.627573 0.000000 6 H 2.140672 2.723717 2.444573 3.022422 1.090564 7 H 2.138305 2.671928 2.969184 2.356356 1.090453 8 H 2.133547 3.424567 3.666695 3.606940 1.090034 9 C 1.510583 2.460252 3.392996 2.624726 2.487595 10 H 2.125163 2.621662 3.624684 2.910777 3.420663 11 H 2.127576 2.708793 3.680352 2.407911 2.659961 12 H 2.127911 3.410708 4.221759 3.635754 2.761109 13 C 1.510937 2.487700 2.697802 3.395729 2.493299 14 H 2.128622 2.705792 3.056431 3.674672 3.429713 15 H 2.133050 2.711011 2.461878 3.683553 2.717955 16 H 2.129868 3.433179 3.685811 4.209126 2.721399 17 C 2.415152 1.425604 2.128307 2.058203 3.730920 18 N 3.497108 2.541354 3.102785 3.039489 4.861216 6 7 8 9 10 6 H 0.000000 7 H 1.786227 0.000000 8 H 1.783479 1.782170 0.000000 9 C 3.430479 2.724997 2.703884 0.000000 10 H 4.242160 3.679034 3.719718 1.089037 0.000000 11 H 3.671677 2.438934 2.962647 1.090469 1.784161 12 H 3.734382 3.144759 2.526816 1.089945 1.792507 13 C 2.706963 3.432852 2.741111 2.464363 2.715506 14 H 3.703124 4.246017 3.722873 2.663909 2.456870 15 H 2.474032 3.700506 3.092170 3.410919 3.693163 16 H 3.040750 3.721358 2.515656 2.700718 3.099497 17 C 4.049134 3.970017 4.533046 2.794039 2.353758 18 N 5.166187 5.083178 5.627165 3.653331 2.938616 11 12 13 14 15 11 H 0.000000 12 H 1.788115 0.000000 13 C 3.406845 2.652414 0.000000 14 H 3.677510 2.946219 1.089165 0.000000 15 H 4.233848 3.662941 1.090840 1.792153 0.000000 16 H 3.671838 2.426716 1.090056 1.781689 1.784020 17 C 3.190604 3.767421 2.896780 2.533835 3.276298 18 N 4.040772 4.579926 3.762044 3.128370 4.129520 16 17 18 16 H 0.000000 17 C 3.876292 0.000000 18 N 4.711038 1.137727 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.679984 0.018607 0.001438 2 6 0 0.499332 -0.874994 -0.404417 3 1 0 0.364752 -1.116930 -1.460126 4 1 0 0.408219 -1.763998 0.221286 5 6 0 -1.967776 -0.741923 -0.241479 6 1 0 -2.069370 -0.950990 -1.306984 7 1 0 -1.944394 -1.675999 0.320699 8 1 0 -2.806095 -0.132296 0.095790 9 6 0 -0.526146 0.348616 1.467484 10 1 0 0.458771 0.786460 1.623151 11 1 0 -0.618256 -0.572132 2.044425 12 1 0 -1.309391 1.050965 1.752463 13 6 0 -0.646811 1.296472 -0.804100 14 1 0 0.289082 1.815415 -0.601408 15 1 0 -0.728021 1.051834 -1.864048 16 1 0 -1.486701 1.923627 -0.504964 17 6 0 1.722294 -0.211527 -0.093738 18 7 0 2.816561 0.079133 0.018165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561649 1.7665092 1.7544794 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6700986380 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.27D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988120 -0.153390 -0.005068 -0.008094 Ang= -17.68 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.386700352 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000124788 -0.002065930 -0.000223874 2 6 -0.026525674 -0.008224063 0.018375000 3 1 0.005125407 0.000527802 -0.002640728 4 1 0.000911175 -0.004437414 -0.004923881 5 6 0.000030853 0.002703409 0.000903059 6 1 0.000666881 0.000889150 -0.000405105 7 1 0.000805546 0.000483411 0.000247065 8 1 0.000283697 0.000855423 -0.000032704 9 6 -0.004016674 -0.002047783 0.003169013 10 1 -0.000823385 0.001331311 0.001799651 11 1 -0.000064471 -0.000051152 0.000571619 12 1 0.000217338 -0.000176342 0.000160627 13 6 -0.003544823 -0.000575334 -0.000061061 14 1 0.000335454 0.000353204 -0.000761445 15 1 0.000573402 0.000084146 -0.000045107 16 1 -0.000151256 -0.000876245 0.000401837 17 6 -0.022629571 -0.024341277 -0.014420682 18 7 0.048930888 0.035567684 -0.002113284 ------------------------------------------------------------------- Cartesian Forces: Max 0.048930888 RMS 0.010741580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059772155 RMS 0.008131729 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.40D-02 DEPred=-6.38D-02 R= 5.33D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 8.4853D-01 1.3810D+00 Trust test= 5.33D-01 RLast= 4.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00245 0.00766 Eigenvalues --- 0.00833 0.04423 0.04775 0.05036 0.05741 Eigenvalues --- 0.05794 0.05806 0.05849 0.05854 0.05883 Eigenvalues --- 0.05892 0.06583 0.14260 0.14506 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.23127 0.27649 0.30375 0.31350 0.31419 Eigenvalues --- 0.34336 0.34509 0.34668 0.34721 0.34732 Eigenvalues --- 0.34749 0.34790 0.34804 0.34806 0.34931 Eigenvalues --- 0.34960 0.47265 0.82643 RFO step: Lambda=-8.10123274D-03 EMin= 2.29994176D-03 Quartic linear search produced a step of -0.17493. Iteration 1 RMS(Cart)= 0.06771907 RMS(Int)= 0.01762856 Iteration 2 RMS(Cart)= 0.03257405 RMS(Int)= 0.00262266 Iteration 3 RMS(Cart)= 0.00248794 RMS(Int)= 0.00043326 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00043326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89938 0.00804 0.00691 0.01065 0.01756 2.91694 R2 2.86331 -0.00469 0.00033 -0.01478 -0.01446 2.84885 R3 2.85459 0.00325 0.00005 0.00883 0.00888 2.86347 R4 2.85526 0.00023 -0.00023 0.00115 0.00092 2.85618 R5 2.06246 0.00026 0.00116 -0.00129 -0.00013 2.06232 R6 2.06156 0.00221 0.00131 0.00349 0.00480 2.06637 R7 2.69400 0.02674 -0.00468 0.05908 0.05440 2.74840 R8 2.06087 0.00004 0.00005 -0.00004 0.00001 2.06087 R9 2.06066 -0.00004 0.00006 -0.00023 -0.00017 2.06049 R10 2.05987 0.00002 0.00002 -0.00003 0.00000 2.05986 R11 2.05798 0.00001 0.00002 0.00012 0.00014 2.05812 R12 2.06069 0.00022 0.00006 0.00044 0.00051 2.06119 R13 2.05970 -0.00013 0.00000 -0.00033 -0.00033 2.05937 R14 2.05822 0.00048 0.00006 0.00114 0.00120 2.05942 R15 2.06139 -0.00017 0.00006 -0.00061 -0.00055 2.06084 R16 2.05991 0.00009 0.00001 0.00019 0.00020 2.06011 R17 2.14999 0.05977 0.05808 -0.02800 0.03008 2.18007 A1 1.89498 -0.00104 -0.00085 -0.00802 -0.00872 1.88626 A2 1.88145 0.00446 0.00375 0.03419 0.03790 1.91936 A3 1.91206 -0.00058 0.00063 0.00135 0.00164 1.91370 A4 1.93029 -0.00254 -0.00182 -0.01659 -0.01839 1.91191 A5 1.93659 -0.00039 -0.00259 -0.01203 -0.01470 1.92189 A6 1.90754 0.00023 0.00099 0.00251 0.00307 1.91061 A7 1.86523 0.00188 -0.00197 0.01049 0.00852 1.87375 A8 1.83248 0.00487 0.00126 0.03756 0.03723 1.86971 A9 1.90782 0.01947 0.00640 0.05924 0.06435 1.97217 A10 1.94319 -0.00559 -0.00461 -0.02364 -0.02843 1.91476 A11 2.00396 -0.01314 -0.00301 -0.07266 -0.07553 1.92843 A12 1.90276 -0.00497 0.00227 0.00139 0.00086 1.90362 A13 1.90926 -0.00138 -0.00064 -0.00614 -0.00680 1.90245 A14 1.90612 -0.00091 -0.00039 -0.00340 -0.00380 1.90232 A15 1.90004 -0.00082 -0.00047 -0.00428 -0.00477 1.89527 A16 1.91929 0.00118 0.00065 0.00517 0.00580 1.92509 A17 1.91545 0.00093 0.00035 0.00365 0.00398 1.91943 A18 1.91351 0.00095 0.00049 0.00485 0.00532 1.91884 A19 1.89512 0.00223 0.00011 0.01303 0.01311 1.90822 A20 1.89696 0.00049 0.00039 0.00322 0.00357 1.90053 A21 1.89795 -0.00037 -0.00032 -0.00419 -0.00450 1.89345 A22 1.91797 -0.00039 0.00045 0.00210 0.00246 1.92042 A23 1.93206 -0.00140 -0.00011 -0.01052 -0.01061 1.92145 A24 1.92310 -0.00048 -0.00051 -0.00321 -0.00372 1.91939 A25 1.89928 0.00068 -0.00020 0.00469 0.00450 1.90378 A26 1.90364 -0.00007 -0.00004 -0.00096 -0.00100 1.90264 A27 1.90008 -0.00133 -0.00043 -0.00647 -0.00690 1.89319 A28 1.93013 -0.00048 -0.00017 -0.00328 -0.00345 1.92669 A29 1.91439 0.00060 0.00080 0.00283 0.00364 1.91803 A30 1.91593 0.00059 0.00002 0.00310 0.00312 1.91904 A31 3.38011 -0.01890 -0.04292 -0.31230 -0.35522 3.02489 A32 3.02578 0.00752 0.02060 0.06056 0.08117 3.10695 D1 1.03439 -0.00062 -0.00835 0.11914 0.11087 1.14525 D2 -1.03117 0.00252 -0.00279 0.12293 0.12084 -0.91034 D3 -3.07024 -0.00357 -0.00940 0.07320 0.06300 -3.00725 D4 3.12611 -0.00169 -0.00887 0.11433 0.10549 -3.05158 D5 1.06055 0.00145 -0.00330 0.11812 0.11546 1.17601 D6 -0.97852 -0.00464 -0.00992 0.06839 0.05763 -0.92090 D7 -1.08301 0.00085 -0.00505 0.13801 0.13311 -0.94990 D8 3.13461 0.00399 0.00052 0.14180 0.14308 -3.00549 D9 1.09554 -0.00210 -0.00610 0.09207 0.08524 1.18078 D10 -1.10165 0.00165 0.00253 -0.01058 -0.00803 -1.10968 D11 0.99974 0.00170 0.00269 -0.01009 -0.00738 0.99236 D12 3.08853 0.00184 0.00277 -0.00878 -0.00600 3.08253 D13 3.12054 -0.00166 -0.00045 -0.03766 -0.03808 3.08247 D14 -1.06126 -0.00161 -0.00029 -0.03717 -0.03743 -1.09869 D15 1.02753 -0.00148 -0.00022 -0.03585 -0.03604 0.99149 D16 1.00061 0.00003 0.00121 -0.02146 -0.02029 0.98033 D17 3.10200 0.00008 0.00137 -0.02097 -0.01964 3.08236 D18 -1.09240 0.00021 0.00145 -0.01965 -0.01825 -1.11065 D19 0.95595 0.00161 0.00527 -0.04481 -0.03936 0.91658 D20 -1.12998 0.00051 0.00444 -0.05674 -0.05218 -1.18216 D21 3.05945 0.00102 0.00502 -0.05230 -0.04714 3.01230 D22 3.02519 0.00159 0.00545 -0.04338 -0.03796 2.98723 D23 0.93926 0.00049 0.00461 -0.05530 -0.05078 0.88849 D24 -1.15450 0.00100 0.00519 -0.05086 -0.04574 -1.20024 D25 -1.12100 -0.00039 0.00169 -0.06761 -0.06597 -1.18697 D26 3.07626 -0.00150 0.00086 -0.07953 -0.07878 2.99748 D27 0.98250 -0.00099 0.00144 -0.07510 -0.07375 0.90876 D28 -1.05270 -0.00221 -0.00112 -0.05003 -0.05109 -1.10379 D29 1.05435 -0.00243 -0.00147 -0.05176 -0.05317 1.00118 D30 -3.13856 -0.00255 -0.00172 -0.05241 -0.05406 3.09057 D31 3.13838 -0.00030 0.00114 -0.03337 -0.03226 3.10612 D32 -1.03775 -0.00052 0.00079 -0.03510 -0.03434 -1.07209 D33 1.05252 -0.00064 0.00054 -0.03575 -0.03523 1.01729 D34 1.00516 0.00298 0.00444 -0.00636 -0.00196 1.00320 D35 3.11221 0.00276 0.00409 -0.00809 -0.00404 3.10817 D36 -1.08070 0.00264 0.00384 -0.00873 -0.00493 -1.08563 Item Value Threshold Converged? Maximum Force 0.059772 0.000450 NO RMS Force 0.008132 0.000300 NO Maximum Displacement 0.431715 0.001800 NO RMS Displacement 0.080677 0.001200 NO Predicted change in Energy=-1.009114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.359630 -0.682109 1.021586 2 6 0 -0.261096 -1.177829 0.057161 3 1 0 -0.698448 -1.217103 -0.941935 4 1 0 0.017859 -2.185443 0.377447 5 6 0 -2.443859 -1.728296 1.072940 6 1 0 -2.895271 -1.820686 0.084492 7 1 0 -2.005766 -2.678694 1.379063 8 1 0 -3.195291 -1.414734 1.797648 9 6 0 -0.780458 -0.483839 2.407707 10 1 0 0.101745 0.151468 2.342373 11 1 0 -0.510487 -1.456829 2.820156 12 1 0 -1.536753 -0.010991 3.033829 13 6 0 -1.923844 0.627024 0.519359 14 1 0 -1.135550 1.379511 0.523233 15 1 0 -2.307692 0.484039 -0.491343 16 1 0 -2.731787 0.932710 1.184367 17 6 0 0.922705 -0.332935 0.061872 18 7 0 1.848258 0.340637 0.205219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.543578 0.000000 3 H 2.139812 1.091334 0.000000 4 H 2.138319 1.093474 1.786490 0.000000 5 C 1.507547 2.469671 2.714314 2.598605 0.000000 6 H 2.129014 2.711621 2.498779 2.950458 1.090568 7 H 2.128763 2.654033 3.038480 2.311188 1.090363 8 H 2.123361 3.419783 3.711953 3.596567 1.090033 9 C 1.515282 2.505279 3.429941 2.766716 2.469247 10 H 2.138912 2.668498 3.646913 3.054362 3.409556 11 H 2.134499 2.788222 3.774404 2.603240 2.619997 12 H 2.128589 3.442290 4.238414 3.768478 2.759903 13 C 1.511423 2.497169 2.652881 3.420574 2.474753 14 H 2.132802 2.742605 3.013333 3.749734 3.416478 15 H 2.132528 2.692808 2.384656 3.645424 2.712922 16 H 2.125312 3.439372 3.643806 4.234921 2.678856 17 C 2.500405 1.454391 2.101789 2.085694 3.781937 18 N 3.464536 2.603274 3.198160 3.124277 4.843108 6 7 8 9 10 6 H 0.000000 7 H 1.789779 0.000000 8 H 1.785977 1.785434 0.000000 9 C 3.414224 2.716040 2.658976 0.000000 10 H 4.239048 3.657784 3.690550 1.089112 0.000000 11 H 3.647389 2.409474 2.873232 1.090737 1.785980 12 H 3.717412 3.174092 2.499877 1.089769 1.785828 13 C 2.669095 3.416661 2.723854 2.471277 2.766323 14 H 3.678366 4.237776 3.697901 2.673838 2.519575 15 H 2.447160 3.686794 3.103651 3.416682 3.734425 16 H 2.969452 3.688800 2.470109 2.703860 3.159148 17 C 4.097665 3.976621 4.597945 2.902839 2.471701 18 N 5.214112 5.034657 5.572660 3.527160 2.766500 11 12 13 14 15 11 H 0.000000 12 H 1.785868 0.000000 13 C 3.410820 2.622873 0.000000 14 H 3.702889 2.897853 1.089798 0.000000 15 H 4.238270 3.642284 1.090551 1.790294 0.000000 16 H 3.649640 2.395659 1.090162 1.784574 1.785824 17 C 3.305345 3.871060 3.038693 2.716935 3.377715 18 N 3.953790 4.425266 3.795979 3.175453 4.216359 16 17 18 16 H 0.000000 17 C 4.027054 0.000000 18 N 4.720815 1.153645 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.673760 0.018480 -0.002742 2 6 0 0.481154 -1.004540 0.044538 3 1 0 0.341190 -1.692436 -0.791057 4 1 0 0.391151 -1.548361 0.988913 5 6 0 -1.961984 -0.717780 0.263901 6 1 0 -2.131613 -1.438169 -0.537101 7 1 0 -1.885952 -1.229969 1.223471 8 1 0 -2.776476 0.006074 0.292374 9 6 0 -0.468017 1.080661 1.058164 10 1 0 0.530912 1.502634 0.956943 11 1 0 -0.582786 0.624018 2.042040 12 1 0 -1.218743 1.858214 0.918812 13 6 0 -0.719966 0.670085 -1.365708 14 1 0 0.203189 1.226654 -1.525937 15 1 0 -0.833962 -0.103651 -2.125734 16 1 0 -1.572380 1.349032 -1.395245 17 6 0 1.794180 -0.382659 -0.022408 18 7 0 2.785655 0.205999 0.014399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4528855 1.7599594 1.7391255 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7669504560 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.16D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962151 0.272294 -0.010792 -0.001993 Ang= 31.63 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.392129617 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.008896133 0.002014608 -0.001445475 2 6 -0.004828508 -0.002881388 0.000804810 3 1 -0.001249201 -0.002150017 -0.000587527 4 1 -0.000939637 -0.000625844 -0.001115040 5 6 -0.000903292 -0.000334993 -0.001485524 6 1 -0.000064657 -0.000328832 0.000008126 7 1 -0.000418878 0.000095882 0.000240401 8 1 0.000064004 0.000373039 -0.000225783 9 6 -0.000119275 -0.001204702 0.001399792 10 1 -0.000683138 0.000711007 -0.000157993 11 1 0.000296989 0.000007107 -0.000464075 12 1 -0.000645045 -0.000664958 -0.000257448 13 6 -0.000517974 0.000746006 -0.000068695 14 1 0.000569770 -0.000193165 -0.000325732 15 1 0.000056636 -0.000007501 0.000101677 16 1 0.000110568 -0.000265762 0.000037898 17 6 -0.012553286 -0.004801268 0.005450430 18 7 0.012928791 0.009510784 -0.001909841 ------------------------------------------------------------------- Cartesian Forces: Max 0.012928791 RMS 0.003358048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015688556 RMS 0.002266502 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.43D-03 DEPred=-1.01D-02 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 1.4270D+00 1.6488D+00 Trust test= 5.38D-01 RLast= 5.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00230 0.00236 0.00243 0.00768 Eigenvalues --- 0.02071 0.04695 0.04804 0.04929 0.05575 Eigenvalues --- 0.05785 0.05792 0.05801 0.05858 0.05872 Eigenvalues --- 0.05877 0.06337 0.14038 0.14524 0.15545 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16047 Eigenvalues --- 0.23472 0.28884 0.30346 0.31340 0.31377 Eigenvalues --- 0.34334 0.34493 0.34668 0.34721 0.34732 Eigenvalues --- 0.34749 0.34790 0.34804 0.34806 0.34927 Eigenvalues --- 0.34960 0.41446 0.71937 RFO step: Lambda=-5.52497848D-03 EMin= 2.22459170D-03 Quartic linear search produced a step of -0.19010. Iteration 1 RMS(Cart)= 0.11449333 RMS(Int)= 0.02428007 Iteration 2 RMS(Cart)= 0.04846935 RMS(Int)= 0.00472957 Iteration 3 RMS(Cart)= 0.00485733 RMS(Int)= 0.00011692 Iteration 4 RMS(Cart)= 0.00003971 RMS(Int)= 0.00011440 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91694 -0.00606 -0.00334 -0.00144 -0.00478 2.91216 R2 2.84885 0.00104 0.00275 -0.00793 -0.00518 2.84367 R3 2.86347 -0.00013 -0.00169 0.00626 0.00458 2.86804 R4 2.85618 0.00025 -0.00017 0.00122 0.00104 2.85722 R5 2.06232 0.00111 0.00003 0.00346 0.00349 2.06581 R6 2.06637 0.00001 -0.00091 0.00459 0.00368 2.07005 R7 2.74840 0.00306 -0.01034 0.04507 0.03473 2.78313 R8 2.06087 0.00005 0.00000 0.00013 0.00013 2.06100 R9 2.06049 -0.00018 0.00003 -0.00055 -0.00052 2.05997 R10 2.05986 -0.00009 0.00000 -0.00021 -0.00021 2.05965 R11 2.05812 -0.00013 -0.00003 -0.00013 -0.00016 2.05797 R12 2.06119 -0.00011 -0.00010 0.00015 0.00005 2.06125 R13 2.05937 0.00001 0.00006 -0.00023 -0.00017 2.05920 R14 2.05942 0.00028 -0.00023 0.00162 0.00139 2.06081 R15 2.06084 -0.00011 0.00010 -0.00067 -0.00056 2.06028 R16 2.06011 -0.00013 -0.00004 -0.00018 -0.00021 2.05989 R17 2.18007 0.01569 -0.00572 0.06392 0.05820 2.23828 A1 1.88626 -0.00053 0.00166 -0.01313 -0.01147 1.87479 A2 1.91936 0.00113 -0.00720 0.04176 0.03453 1.95388 A3 1.91370 -0.00037 -0.00031 -0.00113 -0.00178 1.91192 A4 1.91191 -0.00026 0.00350 -0.01559 -0.01201 1.89990 A5 1.92189 0.00003 0.00279 -0.01765 -0.01490 1.90699 A6 1.91061 -0.00001 -0.00058 0.00567 0.00487 1.91548 A7 1.87375 0.00023 -0.00162 -0.00033 -0.00188 1.87188 A8 1.86971 0.00159 -0.00708 0.03662 0.02921 1.89892 A9 1.97217 -0.00572 -0.01223 0.03130 0.01874 1.99091 A10 1.91476 -0.00122 0.00540 -0.03644 -0.03093 1.88384 A11 1.92843 0.00203 0.01436 -0.05393 -0.03952 1.88891 A12 1.90362 0.00305 -0.00016 0.02304 0.02223 1.92585 A13 1.90245 0.00042 0.00129 -0.00298 -0.00169 1.90076 A14 1.90232 0.00052 0.00072 0.00006 0.00078 1.90310 A15 1.89527 -0.00063 0.00091 -0.00800 -0.00710 1.88818 A16 1.92509 -0.00027 -0.00110 0.00460 0.00349 1.92859 A17 1.91943 -0.00002 -0.00076 0.00231 0.00154 1.92098 A18 1.91884 -0.00001 -0.00101 0.00373 0.00272 1.92156 A19 1.90822 -0.00019 -0.00249 0.00905 0.00656 1.91478 A20 1.90053 -0.00020 -0.00068 0.00217 0.00148 1.90200 A21 1.89345 -0.00086 0.00085 -0.00883 -0.00798 1.88547 A22 1.92042 0.00044 -0.00047 0.00588 0.00540 1.92582 A23 1.92145 0.00041 0.00202 -0.00633 -0.00431 1.91714 A24 1.91939 0.00038 0.00071 -0.00198 -0.00128 1.91811 A25 1.90378 -0.00052 -0.00085 0.00035 -0.00051 1.90327 A26 1.90264 0.00005 0.00019 -0.00094 -0.00075 1.90189 A27 1.89319 -0.00022 0.00131 -0.00614 -0.00483 1.88836 A28 1.92669 0.00007 0.00066 -0.00341 -0.00276 1.92393 A29 1.91803 0.00048 -0.00069 0.00662 0.00592 1.92396 A30 1.91904 0.00014 -0.00059 0.00339 0.00279 1.92184 A31 3.02489 0.00786 0.06753 0.26702 0.33454 3.35943 A32 3.10695 0.00317 -0.01543 0.28391 0.26848 3.37543 D1 1.14525 -0.00079 -0.02108 -0.08180 -0.10286 1.04239 D2 -0.91034 -0.00031 -0.02297 -0.05800 -0.08074 -0.99108 D3 -3.00725 -0.00172 -0.01198 -0.13001 -0.14214 3.13380 D4 -3.05158 -0.00077 -0.02005 -0.08435 -0.10447 3.12713 D5 1.17601 -0.00028 -0.02195 -0.06055 -0.08235 1.09366 D6 -0.92090 -0.00169 -0.01095 -0.13257 -0.14374 -1.06464 D7 -0.94990 -0.00030 -0.02530 -0.05187 -0.07717 -1.02707 D8 -3.00549 0.00019 -0.02720 -0.02806 -0.05505 -3.06055 D9 1.18078 -0.00122 -0.01620 -0.10008 -0.11645 1.06434 D10 -1.10968 0.00060 0.00153 0.03442 0.03595 -1.07373 D11 0.99236 0.00084 0.00140 0.03825 0.03965 1.03201 D12 3.08253 0.00075 0.00114 0.03809 0.03922 3.12175 D13 3.08247 -0.00030 0.00724 0.00080 0.00805 3.09052 D14 -1.09869 -0.00007 0.00712 0.00463 0.01176 -1.08693 D15 0.99149 -0.00015 0.00685 0.00447 0.01133 1.00282 D16 0.98033 -0.00015 0.00386 0.01473 0.01859 0.99891 D17 3.08236 0.00008 0.00373 0.01857 0.02229 3.10465 D18 -1.11065 0.00000 0.00347 0.01840 0.02186 -1.08879 D19 0.91658 0.00074 0.00748 0.06758 0.07517 0.99175 D20 -1.18216 0.00044 0.00992 0.05366 0.06367 -1.11848 D21 3.01230 0.00060 0.00896 0.05995 0.06900 3.08130 D22 2.98723 0.00062 0.00722 0.06722 0.07444 3.06166 D23 0.88849 0.00031 0.00965 0.05330 0.06295 0.95144 D24 -1.20024 0.00048 0.00870 0.05959 0.06827 -1.13196 D25 -1.18697 0.00049 0.01254 0.03932 0.05177 -1.13519 D26 2.99748 0.00019 0.01498 0.02540 0.04028 3.03777 D27 0.90876 0.00035 0.01402 0.03169 0.04561 0.95437 D28 -1.10379 -0.00046 0.00971 -0.01674 -0.00698 -1.11076 D29 1.00118 -0.00066 0.01011 -0.02126 -0.01110 0.99009 D30 3.09057 -0.00060 0.01028 -0.02132 -0.01099 3.07958 D31 3.10612 0.00039 0.00613 0.01080 0.01692 3.12304 D32 -1.07209 0.00020 0.00653 0.00628 0.01280 -1.05930 D33 1.01729 0.00025 0.00670 0.00622 0.01290 1.03019 D34 1.00320 0.00070 0.00037 0.03752 0.03785 1.04105 D35 3.10817 0.00050 0.00077 0.03300 0.03373 -3.14128 D36 -1.08563 0.00056 0.00094 0.03294 0.03384 -1.05179 Item Value Threshold Converged? Maximum Force 0.015689 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 1.075395 0.001800 NO RMS Displacement 0.151352 0.001200 NO Predicted change in Energy=-3.677817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.335734 -0.688697 1.064887 2 6 0 -0.221451 -1.200763 0.131618 3 1 0 -0.655432 -1.301300 -0.866680 4 1 0 0.089403 -2.196455 0.466157 5 6 0 -2.446535 -1.703536 1.039232 6 1 0 -2.831297 -1.780654 0.021638 7 1 0 -2.057460 -2.665172 1.374155 8 1 0 -3.233753 -1.363243 1.711851 9 6 0 -0.850074 -0.529078 2.493901 10 1 0 0.007697 0.141487 2.517534 11 1 0 -0.576236 -1.509001 2.887007 12 1 0 -1.665065 -0.108037 3.082047 13 6 0 -1.857063 0.634513 0.551661 14 1 0 -1.054644 1.372048 0.589507 15 1 0 -2.202473 0.505446 -0.474343 16 1 0 -2.684712 0.944783 1.189576 17 6 0 0.943738 -0.304739 0.039281 18 7 0 1.735724 0.478300 -0.363856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.541048 0.000000 3 H 2.137533 1.093181 0.000000 4 H 2.159358 1.095422 1.769897 0.000000 5 C 1.504804 2.455105 2.646195 2.646198 0.000000 6 H 2.125429 2.675754 2.398599 2.983450 1.090636 7 H 2.126732 2.656938 2.974420 2.377641 1.090090 8 H 2.115668 3.405510 3.646971 3.645457 1.089921 9 C 1.517704 2.535096 3.453653 2.788281 2.458476 10 H 2.145739 2.747134 3.738219 3.111398 3.407747 11 H 2.137722 2.795184 3.760263 2.603110 2.636311 12 H 2.124749 3.461662 4.246844 3.779224 2.707287 13 C 1.511975 2.493973 2.683837 3.436629 2.460015 14 H 2.133463 2.742851 3.070283 3.749436 3.405705 15 H 2.132239 2.683800 2.410725 3.665720 2.688880 16 H 2.122156 3.433700 3.659379 4.252814 2.663254 17 C 2.528889 1.472770 2.090752 2.119127 3.801379 18 N 3.582881 2.625887 3.022818 3.248631 4.921417 6 7 8 9 10 6 H 0.000000 7 H 1.791786 0.000000 8 H 1.786903 1.786819 0.000000 9 C 3.406431 2.697131 2.643740 0.000000 10 H 4.240756 3.667359 3.663377 1.089030 0.000000 11 H 3.656424 2.412359 2.909404 1.090765 1.789301 12 H 3.677478 3.099969 2.431822 1.089680 1.782995 13 C 2.657647 3.406549 2.689302 2.477956 2.754099 14 H 3.663127 4.233256 3.672872 2.698674 2.521931 15 H 2.422327 3.672981 3.055320 3.421943 3.737465 16 H 2.968766 3.668690 2.429239 2.690618 3.107703 17 C 4.053334 4.044839 4.622699 3.048483 2.686453 18 N 5.109711 5.224015 5.691707 3.983457 3.376674 11 12 13 14 15 11 H 0.000000 12 H 1.785019 0.000000 13 C 3.418920 2.644068 0.000000 14 H 3.715887 2.962435 1.090535 0.000000 15 H 4.242796 3.648709 1.090252 1.788935 0.000000 16 H 3.653491 2.393649 1.090049 1.788787 1.787232 17 C 3.445302 4.012851 2.998201 2.666063 3.289202 18 N 4.456751 4.876823 3.710888 3.081207 3.939839 16 17 18 16 H 0.000000 17 C 4.006261 0.000000 18 N 4.708609 1.184445 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.684356 0.015256 -0.002762 2 6 0 0.519218 -0.944174 0.072961 3 1 0 0.519664 -1.536825 -0.845630 4 1 0 0.372774 -1.628392 0.915783 5 6 0 -1.925232 -0.827419 -0.123434 6 1 0 -1.867567 -1.411763 -1.042511 7 1 0 -1.994258 -1.484927 0.743293 8 1 0 -2.786985 -0.160973 -0.157513 9 6 0 -0.798380 0.881365 1.238317 10 1 0 0.126412 1.437666 1.384176 11 1 0 -0.996364 0.242343 2.099841 12 1 0 -1.627167 1.573458 1.091619 13 6 0 -0.555882 0.892204 -1.227721 14 1 0 0.333897 1.514795 -1.128021 15 1 0 -0.475236 0.257919 -2.110800 16 1 0 -1.447119 1.516251 -1.294563 17 6 0 1.821859 -0.266107 0.184324 18 7 0 2.894707 0.165492 -0.071861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4660408 1.6890596 1.6766857 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.3520651876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.69D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995558 -0.082459 0.041560 -0.018389 Ang= -10.81 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.387975338 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006779597 -0.000328470 -0.002585799 2 6 0.005851026 -0.001348630 0.008129798 3 1 -0.000618942 0.000750302 0.000120412 4 1 -0.002270108 0.001549267 0.002626554 5 6 -0.002000186 -0.001185481 -0.000684795 6 1 -0.000449095 -0.000686528 0.000417309 7 1 -0.000558261 -0.000288421 0.000021172 8 1 -0.000487496 -0.000664982 -0.000359651 9 6 0.001651017 -0.001174960 -0.002224700 10 1 0.000680359 0.000624063 -0.001400926 11 1 0.000527984 0.000175101 -0.000718857 12 1 -0.000305342 -0.000242941 -0.000113562 13 6 0.001239171 0.001800545 0.000786921 14 1 -0.000237272 -0.000351579 -0.000280603 15 1 0.000023422 0.000003116 0.000009920 16 1 0.000116627 0.000173003 -0.000210130 17 6 0.019575549 0.035982378 -0.029327473 18 7 -0.029518052 -0.034785781 0.025794411 ------------------------------------------------------------------- Cartesian Forces: Max 0.035982378 RMS 0.010075273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051513704 RMS 0.006366463 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 4.15D-03 DEPred=-3.68D-03 R=-1.13D+00 Trust test=-1.13D+00 RLast= 5.82D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73169. Iteration 1 RMS(Cart)= 0.10002071 RMS(Int)= 0.01332989 Iteration 2 RMS(Cart)= 0.01774359 RMS(Int)= 0.00046105 Iteration 3 RMS(Cart)= 0.00061909 RMS(Int)= 0.00003834 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00003833 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91216 -0.01015 0.00350 0.00000 0.00350 2.91566 R2 2.84367 0.00450 0.00379 0.00000 0.00379 2.84746 R3 2.86804 -0.00356 -0.00335 0.00000 -0.00335 2.86470 R4 2.85722 0.00092 -0.00076 0.00000 -0.00076 2.85646 R5 2.06581 0.00007 -0.00255 0.00000 -0.00255 2.06326 R6 2.07005 -0.00125 -0.00269 0.00000 -0.00269 2.06735 R7 2.78313 -0.00668 -0.02541 0.00000 -0.02541 2.75772 R8 2.06100 -0.00018 -0.00009 0.00000 -0.00009 2.06091 R9 2.05997 0.00006 0.00038 0.00000 0.00038 2.06035 R10 2.05965 -0.00008 0.00016 0.00000 0.00016 2.05981 R11 2.05797 0.00065 0.00011 0.00000 0.00011 2.05808 R12 2.06125 -0.00028 -0.00004 0.00000 -0.00004 2.06121 R13 2.05920 0.00007 0.00012 0.00000 0.00012 2.05932 R14 2.06081 -0.00042 -0.00102 0.00000 -0.00102 2.05979 R15 2.06028 -0.00002 0.00041 0.00000 0.00041 2.06069 R16 2.05989 -0.00016 0.00016 0.00000 0.00016 2.06005 R17 2.23828 -0.05151 -0.04259 0.00000 -0.04259 2.19569 A1 1.87479 0.00100 0.00840 0.00000 0.00839 1.88318 A2 1.95388 -0.00323 -0.02526 0.00000 -0.02526 1.92863 A3 1.91192 0.00088 0.00130 0.00000 0.00138 1.91330 A4 1.89990 0.00157 0.00879 0.00000 0.00877 1.90867 A5 1.90699 -0.00057 0.01091 0.00000 0.01092 1.91791 A6 1.91548 0.00039 -0.00356 0.00000 -0.00350 1.91198 A7 1.87188 0.00118 0.00137 0.00000 0.00136 1.87323 A8 1.89892 -0.00312 -0.02138 0.00000 -0.02125 1.87767 A9 1.99091 -0.00866 -0.01371 0.00000 -0.01360 1.97731 A10 1.88384 0.00230 0.02263 0.00000 0.02261 1.90645 A11 1.88891 0.00334 0.02892 0.00000 0.02890 1.91781 A12 1.92585 0.00543 -0.01626 0.00000 -0.01603 1.90982 A13 1.90076 0.00101 0.00124 0.00000 0.00124 1.90200 A14 1.90310 0.00052 -0.00057 0.00000 -0.00057 1.90253 A15 1.88818 0.00101 0.00519 0.00000 0.00519 1.89337 A16 1.92859 -0.00080 -0.00256 0.00000 -0.00256 1.92603 A17 1.92098 -0.00092 -0.00113 0.00000 -0.00112 1.91985 A18 1.92156 -0.00075 -0.00199 0.00000 -0.00199 1.91957 A19 1.91478 -0.00214 -0.00480 0.00000 -0.00479 1.90998 A20 1.90200 -0.00026 -0.00108 0.00000 -0.00108 1.90093 A21 1.88547 0.00017 0.00584 0.00000 0.00584 1.89131 A22 1.92582 0.00075 -0.00395 0.00000 -0.00394 1.92188 A23 1.91714 0.00099 0.00315 0.00000 0.00315 1.92029 A24 1.91811 0.00047 0.00093 0.00000 0.00094 1.91904 A25 1.90327 -0.00006 0.00037 0.00000 0.00037 1.90364 A26 1.90189 -0.00010 0.00055 0.00000 0.00055 1.90244 A27 1.88836 0.00042 0.00353 0.00000 0.00353 1.89189 A28 1.92393 -0.00008 0.00202 0.00000 0.00202 1.92595 A29 1.92396 -0.00006 -0.00433 0.00000 -0.00433 1.91962 A30 1.92184 -0.00011 -0.00204 0.00000 -0.00204 1.91979 A31 3.35943 -0.01439 -0.24478 0.00000 -0.24478 3.11465 A32 3.37543 -0.01448 -0.19644 0.00000 -0.19644 3.17899 D1 1.04239 0.00048 0.07526 0.00000 0.07526 1.11765 D2 -0.99108 -0.00125 0.05908 0.00000 0.05901 -0.93207 D3 3.13380 0.00017 0.10400 0.00000 0.10406 -3.04532 D4 3.12713 0.00115 0.07644 0.00000 0.07645 -3.07960 D5 1.09366 -0.00058 0.06025 0.00000 0.06020 1.15386 D6 -1.06464 0.00084 0.10517 0.00000 0.10525 -0.95939 D7 -1.02707 0.00010 0.05647 0.00000 0.05646 -0.97061 D8 -3.06055 -0.00163 0.04028 0.00000 0.04021 -3.02034 D9 1.06434 -0.00021 0.08520 0.00000 0.08526 1.14960 D10 -1.07373 -0.00112 -0.02630 0.00000 -0.02630 -1.10003 D11 1.03201 -0.00117 -0.02901 0.00000 -0.02901 1.00300 D12 3.12175 -0.00118 -0.02870 0.00000 -0.02870 3.09306 D13 3.09052 0.00126 -0.00589 0.00000 -0.00590 3.08462 D14 -1.08693 0.00122 -0.00860 0.00000 -0.00861 -1.09553 D15 1.00282 0.00121 -0.00829 0.00000 -0.00829 0.99453 D16 0.99891 0.00019 -0.01360 0.00000 -0.01360 0.98532 D17 3.10465 0.00015 -0.01631 0.00000 -0.01631 3.08834 D18 -1.08879 0.00013 -0.01600 0.00000 -0.01599 -1.10478 D19 0.99175 -0.00036 -0.05500 0.00000 -0.05502 0.93672 D20 -1.11848 0.00021 -0.04659 0.00000 -0.04661 -1.16509 D21 3.08130 -0.00030 -0.05049 0.00000 -0.05051 3.03079 D22 3.06166 -0.00007 -0.05447 0.00000 -0.05447 3.00720 D23 0.95144 0.00050 -0.04606 0.00000 -0.04605 0.90538 D24 -1.13196 -0.00001 -0.04996 0.00000 -0.04995 -1.18192 D25 -1.13519 0.00042 -0.03788 0.00000 -0.03786 -1.17306 D26 3.03777 0.00099 -0.02948 0.00000 -0.02945 3.00831 D27 0.95437 0.00047 -0.03337 0.00000 -0.03335 0.92102 D28 -1.11076 0.00171 0.00510 0.00000 0.00509 -1.10567 D29 0.99009 0.00151 0.00812 0.00000 0.00811 0.99819 D30 3.07958 0.00156 0.00804 0.00000 0.00803 3.08761 D31 3.12304 0.00032 -0.01238 0.00000 -0.01237 3.11067 D32 -1.05930 0.00012 -0.00936 0.00000 -0.00936 -1.06866 D33 1.03019 0.00017 -0.00944 0.00000 -0.00944 1.02076 D34 1.04105 -0.00149 -0.02770 0.00000 -0.02769 1.01337 D35 -3.14128 -0.00169 -0.02468 0.00000 -0.02467 3.11723 D36 -1.05179 -0.00163 -0.02476 0.00000 -0.02475 -1.07654 Item Value Threshold Converged? Maximum Force 0.051514 0.000450 NO RMS Force 0.006366 0.000300 NO Maximum Displacement 0.785657 0.001800 NO RMS Displacement 0.110741 0.001200 NO Predicted change in Energy=-1.756853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.354281 -0.684921 1.033038 2 6 0 -0.252456 -1.186183 0.076349 3 1 0 -0.689592 -1.241419 -0.922628 4 1 0 0.034400 -2.190994 0.400225 5 6 0 -2.447201 -1.721754 1.064398 6 1 0 -2.881598 -1.809391 0.067905 7 1 0 -2.022748 -2.675717 1.378285 8 1 0 -3.207995 -1.400456 1.775782 9 6 0 -0.798797 -0.497892 2.431075 10 1 0 0.078339 0.146316 2.389298 11 1 0 -0.528792 -1.473334 2.837689 12 1 0 -1.570287 -0.038273 3.048406 13 6 0 -1.905997 0.628659 0.528097 14 1 0 -1.112987 1.376369 0.540632 15 1 0 -2.280345 0.489923 -0.486665 16 1 0 -2.718625 0.936314 1.186405 17 6 0 0.927523 -0.327804 0.054985 18 7 0 1.836075 0.396459 0.051896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.542899 0.000000 3 H 2.139189 1.091830 0.000000 4 H 2.144095 1.093997 1.782077 0.000000 5 C 1.506811 2.465762 2.695957 2.611447 0.000000 6 H 2.128053 2.702007 2.471566 2.959578 1.090586 7 H 2.128218 2.654747 3.021376 2.328822 1.090290 8 H 2.121300 3.416020 3.694464 3.609741 1.090003 9 C 1.515932 2.513358 3.436870 2.772212 2.466349 10 H 2.140747 2.689742 3.672108 3.069424 3.409311 11 H 2.135367 2.789949 3.770891 2.602585 2.624227 12 H 2.127562 3.447825 4.241732 3.771219 2.745792 13 C 1.511571 2.496382 2.661097 3.425192 2.470822 14 H 2.132980 2.742762 3.028730 3.749972 3.413623 15 H 2.132451 2.690473 2.391255 3.651292 2.706501 16 H 2.124467 3.437908 3.647947 4.239963 2.674674 17 C 2.508137 1.459322 2.098924 2.094836 3.788242 18 N 3.508617 2.620556 3.164069 3.172110 4.884510 6 7 8 9 10 6 H 0.000000 7 H 1.790318 0.000000 8 H 1.786227 1.785806 0.000000 9 C 3.412134 2.710967 2.654856 0.000000 10 H 4.239679 3.660681 3.683598 1.089090 0.000000 11 H 3.649703 2.409874 2.882895 1.090744 1.786877 12 H 3.706721 3.154384 2.481370 1.089745 1.785067 13 C 2.666020 3.413994 2.714632 2.473122 2.763025 14 H 3.674305 4.236594 3.691262 2.680550 2.519892 15 H 2.440470 3.683160 3.090750 3.418182 3.735320 16 H 2.969259 3.683454 2.459135 2.700350 3.145482 17 C 4.087135 3.995988 4.605891 2.941924 2.528818 18 N 5.207923 5.107650 5.625240 3.660998 2.935243 11 12 13 14 15 11 H 0.000000 12 H 1.785641 0.000000 13 C 3.413104 2.628584 0.000000 14 H 3.706556 2.915350 1.089996 0.000000 15 H 4.239533 3.644159 1.090471 1.789930 0.000000 16 H 3.650823 2.394900 1.090131 1.785706 1.786202 17 C 3.343132 3.909406 3.027787 2.702544 3.354472 18 N 4.104797 4.557561 3.779389 3.145799 4.152552 16 17 18 16 H 0.000000 17 C 4.021506 0.000000 18 N 4.724812 1.161909 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.678106 0.017969 -0.002904 2 6 0 0.489241 -0.989767 0.045126 3 1 0 0.385816 -1.648670 -0.819306 4 1 0 0.380832 -1.577654 0.961348 5 6 0 -1.962662 -0.753465 0.156112 6 1 0 -2.073049 -1.436180 -0.687152 7 1 0 -1.928845 -1.310255 1.092901 8 1 0 -2.791122 -0.045324 0.173372 9 6 0 -0.555259 1.026786 1.121928 10 1 0 0.430432 1.488741 1.088321 11 1 0 -0.696838 0.513764 2.074024 12 1 0 -1.327183 1.784486 0.989384 13 6 0 -0.672236 0.738702 -1.331571 14 1 0 0.247635 1.316868 -1.419048 15 1 0 -0.735895 0.003622 -2.134523 16 1 0 -1.535154 1.403967 -1.365928 17 6 0 1.802229 -0.353024 0.029550 18 7 0 2.826034 0.195066 -0.008563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4587853 1.7351910 1.7160120 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.9297413900 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 -0.024978 0.011278 -0.004538 Ang= -3.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997804 0.057277 -0.030310 0.013687 Ang= 7.60 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.392903147 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.008242489 0.001265285 -0.001813660 2 6 -0.001116740 -0.002171971 0.003413124 3 1 -0.000982585 -0.001349016 -0.000499086 4 1 -0.001352780 -0.000097893 -0.000124872 5 6 -0.001184063 -0.000548966 -0.001244731 6 1 -0.000158939 -0.000422081 0.000119713 7 1 -0.000452901 -0.000008160 0.000180446 8 1 -0.000082551 0.000097138 -0.000254672 9 6 0.000433181 -0.001269095 0.000225526 10 1 -0.000173636 0.000747784 -0.000653265 11 1 0.000353912 0.000050248 -0.000535915 12 1 -0.000523590 -0.000523679 -0.000213850 13 6 -0.000017443 0.001064054 0.000134425 14 1 0.000369937 -0.000237817 -0.000309267 15 1 0.000040386 -0.000015445 0.000077310 16 1 0.000103867 -0.000152665 -0.000031043 17 6 -0.000311003 0.007615601 0.001546671 18 7 -0.003187541 -0.004043323 -0.000016852 ------------------------------------------------------------------- Cartesian Forces: Max 0.008242489 RMS 0.001883034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007629699 RMS 0.001491279 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00230 0.00237 0.00242 0.01197 Eigenvalues --- 0.04701 0.04765 0.04955 0.05041 0.05766 Eigenvalues --- 0.05795 0.05797 0.05871 0.05880 0.05885 Eigenvalues --- 0.06250 0.07201 0.14074 0.14557 0.15065 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16261 Eigenvalues --- 0.23333 0.28346 0.30601 0.31326 0.31572 Eigenvalues --- 0.34319 0.34526 0.34665 0.34721 0.34730 Eigenvalues --- 0.34750 0.34790 0.34804 0.34806 0.34921 Eigenvalues --- 0.34971 0.38806 1.01614 RFO step: Lambda=-1.89769277D-03 EMin= 2.03852020D-03 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.08301789 RMS(Int)= 0.00327213 Iteration 2 RMS(Cart)= 0.00483060 RMS(Int)= 0.00003902 Iteration 3 RMS(Cart)= 0.00001530 RMS(Int)= 0.00003822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91566 -0.00763 0.00000 -0.02631 -0.02631 2.88935 R2 2.84746 0.00194 0.00000 0.00510 0.00510 2.85256 R3 2.86470 -0.00117 0.00000 -0.00260 -0.00260 2.86210 R4 2.85646 0.00043 0.00000 0.00139 0.00139 2.85785 R5 2.06326 0.00092 0.00000 0.00307 0.00307 2.06633 R6 2.06735 -0.00030 0.00000 -0.00024 -0.00024 2.06712 R7 2.75772 -0.00075 0.00001 0.00450 0.00450 2.76222 R8 2.06091 -0.00001 0.00000 0.00000 0.00000 2.06091 R9 2.06035 -0.00012 0.00000 -0.00041 -0.00041 2.05994 R10 2.05981 -0.00008 0.00000 -0.00025 -0.00025 2.05955 R11 2.05808 0.00032 0.00000 0.00071 0.00071 2.05879 R12 2.06121 -0.00016 0.00000 -0.00041 -0.00041 2.06080 R13 2.05932 0.00003 0.00000 0.00005 0.00005 2.05937 R14 2.05979 0.00010 0.00000 0.00052 0.00052 2.06031 R15 2.06069 -0.00008 0.00000 -0.00031 -0.00031 2.06038 R16 2.06005 -0.00014 0.00000 -0.00041 -0.00041 2.05964 R17 2.19569 -0.00501 0.00001 -0.00270 -0.00269 2.19300 A1 1.88318 0.00005 0.00000 -0.00319 -0.00321 1.87997 A2 1.92863 -0.00043 0.00001 0.00471 0.00471 1.93334 A3 1.91330 0.00004 0.00000 -0.00166 -0.00169 1.91161 A4 1.90867 0.00043 0.00000 0.00203 0.00204 1.91070 A5 1.91791 -0.00027 0.00000 -0.00520 -0.00522 1.91269 A6 1.91198 0.00017 0.00000 0.00317 0.00318 1.91515 A7 1.87323 0.00086 0.00000 -0.00223 -0.00235 1.87089 A8 1.87767 0.00041 0.00001 0.00814 0.00821 1.88589 A9 1.97731 -0.00763 0.00000 -0.02708 -0.02712 1.95019 A10 1.90645 -0.00031 -0.00001 -0.00953 -0.00952 1.89693 A11 1.91781 0.00269 -0.00001 0.00085 0.00062 1.91843 A12 1.90982 0.00401 0.00000 0.02944 0.02956 1.93938 A13 1.90200 0.00057 0.00000 0.00319 0.00319 1.90519 A14 1.90253 0.00052 0.00000 0.00348 0.00348 1.90601 A15 1.89337 -0.00020 0.00000 -0.00295 -0.00294 1.89042 A16 1.92603 -0.00041 0.00000 -0.00073 -0.00074 1.92529 A17 1.91985 -0.00026 0.00000 -0.00187 -0.00186 1.91799 A18 1.91957 -0.00020 0.00000 -0.00108 -0.00107 1.91849 A19 1.90998 -0.00091 0.00000 -0.00405 -0.00405 1.90593 A20 1.90093 -0.00020 0.00000 -0.00059 -0.00059 1.90034 A21 1.89131 -0.00051 0.00000 -0.00463 -0.00464 1.88667 A22 1.92188 0.00057 0.00000 0.00458 0.00458 1.92646 A23 1.92029 0.00062 0.00000 0.00227 0.00225 1.92254 A24 1.91904 0.00039 0.00000 0.00220 0.00219 1.92124 A25 1.90364 -0.00041 0.00000 -0.00274 -0.00274 1.90090 A26 1.90244 -0.00001 0.00000 -0.00064 -0.00065 1.90179 A27 1.89189 -0.00005 0.00000 -0.00037 -0.00037 1.89152 A28 1.92595 0.00004 0.00000 -0.00150 -0.00151 1.92444 A29 1.91962 0.00034 0.00000 0.00408 0.00408 1.92370 A30 1.91979 0.00007 0.00000 0.00112 0.00112 1.92092 A31 3.11465 0.00099 0.00007 -0.00249 -0.00242 3.11223 A32 3.17899 -0.00236 0.00006 -0.07287 -0.07281 3.10618 D1 1.11765 -0.00035 -0.00002 -0.14885 -0.14893 0.96872 D2 -0.93207 -0.00065 -0.00002 -0.14075 -0.14080 -1.07287 D3 -3.04532 -0.00117 -0.00003 -0.16638 -0.16631 3.07155 D4 -3.07960 -0.00004 -0.00002 -0.14559 -0.14568 3.05791 D5 1.15386 -0.00034 -0.00002 -0.13750 -0.13754 1.01632 D6 -0.95939 -0.00086 -0.00003 -0.16312 -0.16306 -1.12245 D7 -0.97061 -0.00008 -0.00002 -0.13972 -0.13980 -1.11041 D8 -3.02034 -0.00038 -0.00001 -0.13163 -0.13167 3.13118 D9 1.14960 -0.00090 -0.00002 -0.15725 -0.15718 0.99242 D10 -1.10003 0.00001 0.00001 0.04148 0.04147 -1.05856 D11 1.00300 0.00017 0.00001 0.04461 0.04462 1.04761 D12 3.09306 0.00011 0.00001 0.04360 0.04360 3.13666 D13 3.08462 0.00025 0.00000 0.03652 0.03651 3.12114 D14 -1.09553 0.00041 0.00000 0.03965 0.03966 -1.05588 D15 0.99453 0.00035 0.00000 0.03864 0.03865 1.03317 D16 0.98532 -0.00006 0.00000 0.03456 0.03457 1.01988 D17 3.08834 0.00010 0.00000 0.03770 0.03771 3.12606 D18 -1.10478 0.00004 0.00000 0.03669 0.03670 -1.06808 D19 0.93672 0.00035 0.00002 0.10348 0.10349 1.04022 D20 -1.16509 0.00033 0.00001 0.10069 0.10071 -1.06439 D21 3.03079 0.00027 0.00001 0.10108 0.10110 3.13190 D22 3.00720 0.00042 0.00002 0.10367 0.10368 3.11088 D23 0.90538 0.00040 0.00001 0.10088 0.10089 1.00628 D24 -1.18192 0.00034 0.00001 0.10127 0.10129 -1.08063 D25 -1.17306 0.00047 0.00001 0.10050 0.10050 -1.07256 D26 3.00831 0.00044 0.00001 0.09771 0.09771 3.10603 D27 0.92102 0.00038 0.00001 0.09810 0.09811 1.01912 D28 -1.10567 0.00032 0.00000 0.01968 0.01968 -1.08599 D29 0.99819 0.00012 0.00000 0.01581 0.01581 1.01400 D30 3.08761 0.00017 0.00000 0.01657 0.01657 3.10417 D31 3.11067 0.00038 0.00000 0.02771 0.02770 3.13837 D32 -1.06866 0.00018 0.00000 0.02383 0.02383 -1.04482 D33 1.02076 0.00024 0.00000 0.02459 0.02459 1.04535 D34 1.01337 -0.00009 0.00001 0.02646 0.02646 1.03983 D35 3.11723 -0.00028 0.00001 0.02258 0.02259 3.13982 D36 -1.07654 -0.00023 0.00001 0.02334 0.02335 -1.05319 Item Value Threshold Converged? Maximum Force 0.007630 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.274157 0.001800 NO RMS Displacement 0.083686 0.001200 NO Predicted change in Energy=-1.247679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.339751 -0.693205 1.044887 2 6 0 -0.246310 -1.210975 0.109968 3 1 0 -0.710524 -1.386496 -0.864374 4 1 0 0.112621 -2.166075 0.504313 5 6 0 -2.462914 -1.701724 1.040957 6 1 0 -2.854435 -1.797476 0.027586 7 1 0 -2.084250 -2.661538 1.392566 8 1 0 -3.246394 -1.344352 1.708984 9 6 0 -0.809720 -0.533187 2.454619 10 1 0 0.020841 0.171827 2.447283 11 1 0 -0.478821 -1.506023 2.819783 12 1 0 -1.618302 -0.154330 3.079333 13 6 0 -1.850674 0.636687 0.537523 14 1 0 -1.032297 1.356989 0.548056 15 1 0 -2.227142 0.507722 -0.477566 16 1 0 -2.653945 0.969532 1.194699 17 6 0 0.848721 -0.252272 -0.025606 18 7 0 1.737932 0.490799 -0.087841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528978 0.000000 3 H 2.126466 1.093455 0.000000 4 H 2.137978 1.093871 1.777249 0.000000 5 C 1.509511 2.453754 2.607782 2.671514 0.000000 6 H 2.132741 2.674526 2.358146 3.027632 1.090586 7 H 2.132955 2.669684 2.933706 2.420892 1.090072 8 H 2.121393 3.402227 3.613113 3.661890 1.089870 9 C 1.514557 2.504839 3.428366 2.705684 2.469204 10 H 2.136868 2.728837 3.732337 3.041273 3.414233 11 H 2.133572 2.735729 3.693371 2.479289 2.671918 12 H 2.122957 3.437439 4.230262 3.697828 2.694953 13 C 1.512307 2.484078 2.712660 3.422148 2.469099 14 H 2.131822 2.721055 3.102452 3.704690 3.412527 15 H 2.132499 2.687529 2.457196 3.686158 2.691311 16 H 2.124675 3.424611 3.683414 4.238225 2.682487 17 C 2.475840 1.461706 2.102675 2.117852 3.769004 18 N 3.486699 2.621522 3.181537 3.170372 4.871185 6 7 8 9 10 6 H 0.000000 7 H 1.789681 0.000000 8 H 1.784952 1.784846 0.000000 9 C 3.416105 2.698567 2.674199 0.000000 10 H 4.242676 3.683992 3.676780 1.089463 0.000000 11 H 3.677615 2.439174 2.986548 1.090527 1.789861 12 H 3.679825 3.057512 2.438173 1.089773 1.786801 13 C 2.681925 3.415251 2.691630 2.475369 2.714009 14 H 3.679909 4.238911 3.680656 2.693936 2.474019 15 H 2.441847 3.682665 3.041391 3.419106 3.704186 16 H 3.009765 3.680811 2.443266 2.691976 3.059376 17 C 4.012960 4.051925 4.579455 2.996807 2.642049 18 N 5.132188 5.170871 5.607126 3.742082 3.078473 11 12 13 14 15 11 H 0.000000 12 H 1.786857 0.000000 13 C 3.417879 2.672172 0.000000 14 H 3.696474 3.005803 1.090269 0.000000 15 H 4.240791 3.668859 1.090305 1.789080 0.000000 16 H 3.674294 2.426411 1.089914 1.788299 1.786589 17 C 3.380902 3.966918 2.897256 2.541070 3.200436 18 N 4.166002 4.659559 3.645607 2.971332 3.984216 16 17 18 16 H 0.000000 17 C 3.905204 0.000000 18 N 4.600291 1.160484 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.669020 0.019746 -0.000477 2 6 0 0.471636 -0.981696 0.183349 3 1 0 0.351530 -1.752629 -0.582733 4 1 0 0.360213 -1.445474 1.167751 5 6 0 -1.967715 -0.747416 0.058494 6 1 0 -1.985498 -1.483434 -0.746080 7 1 0 -2.048016 -1.242686 1.026231 8 1 0 -2.788502 -0.041383 -0.066575 9 6 0 -0.649089 1.063899 1.096441 10 1 0 0.302518 1.593667 1.069610 11 1 0 -0.780400 0.567570 2.058555 12 1 0 -1.470279 1.757804 0.918263 13 6 0 -0.538468 0.692796 -1.348451 14 1 0 0.400687 1.245797 -1.377862 15 1 0 -0.552402 -0.069440 -2.127917 16 1 0 -1.380383 1.373148 -1.475777 17 6 0 1.779567 -0.343522 0.046845 18 7 0 2.814012 0.179210 -0.011456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4751590 1.7518562 1.7343141 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7453540365 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 0.019404 0.019289 0.001012 Ang= 3.14 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393480560 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001167183 -0.000405215 -0.001649271 2 6 -0.001330391 0.002269754 -0.001151076 3 1 0.000050756 -0.000543143 -0.000096192 4 1 0.000778642 0.000924819 0.000248264 5 6 -0.001354091 0.000057529 0.000509843 6 1 0.000090856 0.000062841 0.000163450 7 1 0.000228883 -0.000153150 0.000076133 8 1 -0.000137806 -0.000317411 -0.000025131 9 6 0.000240831 -0.000307697 -0.000849081 10 1 0.000294302 0.000143826 -0.000441657 11 1 0.000138396 0.000090055 -0.000174140 12 1 0.000076652 -0.000055017 0.000120155 13 6 -0.000567141 0.001342971 0.000840942 14 1 -0.000617287 -0.000116017 -0.000081375 15 1 -0.000009705 -0.000110237 -0.000090755 16 1 0.000016980 -0.000077009 -0.000022901 17 6 0.003385897 -0.002502195 0.003525383 18 7 -0.002452957 -0.000304704 -0.000902591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525383 RMS 0.001038668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003443161 RMS 0.000765758 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 6 7 DE= -5.77D-04 DEPred=-1.25D-03 R= 4.63D-01 Trust test= 4.63D-01 RLast= 5.62D-01 DXMaxT set to 7.14D-01 ITU= 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00237 0.00309 0.01699 Eigenvalues --- 0.04586 0.04765 0.04970 0.05117 0.05765 Eigenvalues --- 0.05794 0.05818 0.05874 0.05879 0.05923 Eigenvalues --- 0.06273 0.06623 0.14299 0.14564 0.14917 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16094 0.16198 Eigenvalues --- 0.23520 0.26569 0.30358 0.31353 0.31447 Eigenvalues --- 0.34313 0.34523 0.34666 0.34721 0.34735 Eigenvalues --- 0.34749 0.34790 0.34803 0.34806 0.34937 Eigenvalues --- 0.34959 0.38463 0.95043 RFO step: Lambda=-5.90484154D-04 EMin= 2.26805109D-03 Quartic linear search produced a step of -0.28421. Iteration 1 RMS(Cart)= 0.04393406 RMS(Int)= 0.00248532 Iteration 2 RMS(Cart)= 0.00276677 RMS(Int)= 0.00007344 Iteration 3 RMS(Cart)= 0.00001259 RMS(Int)= 0.00007305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88935 -0.00062 0.00748 -0.01566 -0.00818 2.88117 R2 2.85256 0.00110 -0.00145 0.00805 0.00660 2.85916 R3 2.86210 -0.00101 0.00074 -0.00558 -0.00485 2.85725 R4 2.85785 0.00110 -0.00040 0.00260 0.00221 2.86006 R5 2.06633 0.00015 -0.00087 0.00134 0.00047 2.06680 R6 2.06712 -0.00046 0.00007 -0.00214 -0.00207 2.06505 R7 2.76222 -0.00138 -0.00128 -0.01425 -0.01553 2.74669 R8 2.06091 -0.00019 0.00000 -0.00037 -0.00037 2.06054 R9 2.05994 0.00024 0.00012 0.00036 0.00048 2.06041 R10 2.05955 -0.00002 0.00007 -0.00012 -0.00005 2.05951 R11 2.05879 0.00032 -0.00020 0.00103 0.00083 2.05962 R12 2.06080 -0.00010 0.00012 -0.00046 -0.00034 2.06045 R13 2.05937 -0.00001 -0.00002 0.00009 0.00008 2.05945 R14 2.06031 -0.00054 -0.00015 -0.00114 -0.00129 2.05902 R15 2.06038 0.00010 0.00009 0.00021 0.00030 2.06068 R16 2.05964 -0.00005 0.00012 -0.00029 -0.00017 2.05947 R17 2.19300 -0.00203 0.00077 -0.00941 -0.00865 2.18435 A1 1.87997 0.00041 0.00091 0.00526 0.00614 1.88611 A2 1.93334 -0.00174 -0.00134 -0.02002 -0.02133 1.91201 A3 1.91161 0.00146 0.00048 0.00887 0.00928 1.92089 A4 1.91070 0.00073 -0.00058 0.00589 0.00533 1.91603 A5 1.91269 -0.00090 0.00148 0.00100 0.00243 1.91512 A6 1.91515 0.00004 -0.00090 -0.00077 -0.00166 1.91350 A7 1.87089 0.00085 0.00067 0.00581 0.00655 1.87744 A8 1.88589 -0.00029 -0.00233 -0.01113 -0.01368 1.87220 A9 1.95019 0.00029 0.00771 -0.02443 -0.01688 1.93331 A10 1.89693 -0.00004 0.00271 0.00536 0.00809 1.90502 A11 1.91843 0.00069 -0.00018 0.02651 0.02645 1.94488 A12 1.93938 -0.00144 -0.00840 -0.00176 -0.01062 1.92876 A13 1.90519 -0.00011 -0.00091 0.00229 0.00138 1.90657 A14 1.90601 -0.00032 -0.00099 0.00057 -0.00042 1.90559 A15 1.89042 0.00058 0.00084 0.00314 0.00397 1.89440 A16 1.92529 0.00011 0.00021 -0.00191 -0.00170 1.92360 A17 1.91799 -0.00013 0.00053 -0.00185 -0.00133 1.91666 A18 1.91849 -0.00011 0.00031 -0.00209 -0.00179 1.91670 A19 1.90593 -0.00070 0.00115 -0.00850 -0.00735 1.89858 A20 1.90034 -0.00007 0.00017 -0.00139 -0.00124 1.89911 A21 1.88667 0.00039 0.00132 0.00192 0.00325 1.88992 A22 1.92646 0.00017 -0.00130 0.00062 -0.00070 1.92576 A23 1.92254 0.00020 -0.00064 0.00443 0.00380 1.92635 A24 1.92124 0.00001 -0.00062 0.00276 0.00214 1.92337 A25 1.90090 0.00055 0.00078 0.00056 0.00134 1.90224 A26 1.90179 -0.00023 0.00018 -0.00113 -0.00095 1.90084 A27 1.89152 -0.00014 0.00011 0.00092 0.00103 1.89255 A28 1.92444 -0.00011 0.00043 -0.00004 0.00039 1.92483 A29 1.92370 -0.00014 -0.00116 0.00039 -0.00077 1.92293 A30 1.92092 0.00007 -0.00032 -0.00069 -0.00101 1.91991 A31 3.11223 0.00113 0.00069 -0.05956 -0.05888 3.05335 A32 3.10618 0.00344 0.02069 0.11983 0.14052 3.24670 D1 0.96872 -0.00016 0.04233 -0.02946 0.01291 0.98163 D2 -1.07287 -0.00041 0.04002 -0.03306 0.00710 -1.06577 D3 3.07155 0.00141 0.04727 -0.00762 0.03951 3.11107 D4 3.05791 -0.00004 0.04140 -0.03072 0.01072 3.06863 D5 1.01632 -0.00028 0.03909 -0.03432 0.00491 1.02123 D6 -1.12245 0.00153 0.04634 -0.00888 0.03732 -1.08512 D7 -1.11041 -0.00014 0.03973 -0.03873 0.00099 -1.10942 D8 3.13118 -0.00039 0.03742 -0.04233 -0.00481 3.12637 D9 0.99242 0.00143 0.04467 -0.01689 0.02760 1.02002 D10 -1.05856 -0.00092 -0.01179 0.01092 -0.00085 -1.05941 D11 1.04761 -0.00105 -0.01268 0.01034 -0.00234 1.04528 D12 3.13666 -0.00103 -0.01239 0.00999 -0.00240 3.13426 D13 3.12114 0.00052 -0.01038 0.02855 0.01818 3.13932 D14 -1.05588 0.00039 -0.01127 0.02796 0.01670 -1.03918 D15 1.03317 0.00041 -0.01098 0.02762 0.01664 1.04981 D16 1.01988 0.00057 -0.00982 0.02522 0.01538 1.03527 D17 3.12606 0.00044 -0.01072 0.02463 0.01390 3.13996 D18 -1.06808 0.00046 -0.01043 0.02429 0.01384 -1.05424 D19 1.04022 0.00019 -0.02941 0.07024 0.04087 1.08109 D20 -1.06439 0.00045 -0.02862 0.07545 0.04686 -1.01753 D21 3.13190 0.00026 -0.02873 0.07181 0.04311 -3.10818 D22 3.11088 0.00009 -0.02947 0.06819 0.03873 -3.13357 D23 1.00628 0.00035 -0.02867 0.07340 0.04472 1.05099 D24 -1.08063 0.00016 -0.02879 0.06976 0.04097 -1.03965 D25 -1.07256 -0.00053 -0.02856 0.07261 0.04402 -1.02854 D26 3.10603 -0.00027 -0.02777 0.07781 0.05000 -3.12716 D27 1.01912 -0.00047 -0.02788 0.07418 0.04626 1.06538 D28 -1.08599 0.00065 -0.00559 0.02405 0.01848 -1.06752 D29 1.01400 0.00072 -0.00449 0.02365 0.01918 1.03318 D30 3.10417 0.00059 -0.00471 0.02271 0.01802 3.12220 D31 3.13837 -0.00017 -0.00787 0.01183 0.00395 -3.14087 D32 -1.04482 -0.00011 -0.00677 0.01143 0.00465 -1.04017 D33 1.04535 -0.00024 -0.00699 0.01049 0.00349 1.04884 D34 1.03983 -0.00054 -0.00752 0.00443 -0.00310 1.03673 D35 3.13982 -0.00047 -0.00642 0.00404 -0.00239 3.13743 D36 -1.05319 -0.00060 -0.00664 0.00310 -0.00355 -1.05674 Item Value Threshold Converged? Maximum Force 0.003443 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.192831 0.001800 NO RMS Displacement 0.043904 0.001200 NO Predicted change in Energy=-4.268202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.339472 -0.696792 1.031842 2 6 0 -0.248950 -1.229913 0.109292 3 1 0 -0.701820 -1.404348 -0.870845 4 1 0 0.088517 -2.183367 0.523056 5 6 0 -2.475269 -1.696310 1.042279 6 1 0 -2.869069 -1.803241 0.031123 7 1 0 -2.105215 -2.655318 1.405833 8 1 0 -3.256570 -1.326138 1.705831 9 6 0 -0.785967 -0.536611 2.429731 10 1 0 0.024423 0.191769 2.404916 11 1 0 -0.416632 -1.502836 2.774479 12 1 0 -1.589740 -0.187926 3.077854 13 6 0 -1.839421 0.639394 0.526602 14 1 0 -1.012675 1.349099 0.523331 15 1 0 -2.231655 0.511264 -0.482776 16 1 0 -2.629593 0.985863 1.192412 17 6 0 0.857854 -0.291689 0.023597 18 7 0 1.635890 0.563002 0.006615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.524649 0.000000 3 H 2.127781 1.093704 0.000000 4 H 2.123186 1.092775 1.781703 0.000000 5 C 1.513004 2.458554 2.624958 2.660791 0.000000 6 H 2.136665 2.683252 2.381099 3.022219 1.090390 7 H 2.135897 2.675540 2.952576 2.411325 1.090324 8 H 2.127347 3.406461 3.629342 3.650124 1.089845 9 C 1.511992 2.480624 3.413774 2.666821 2.474604 10 H 2.129573 2.714001 3.715592 3.030969 3.416150 11 H 2.130288 2.684367 3.657789 2.405660 2.697394 12 H 2.123145 3.419914 4.226145 3.650386 2.683831 13 C 1.513476 2.489590 2.724679 3.418324 2.475024 14 H 2.133319 2.721398 3.101907 3.700127 3.418041 15 H 2.132945 2.704323 2.482047 3.695393 2.694165 16 H 2.126388 3.427868 3.699520 4.228496 2.690801 17 C 2.451307 1.453486 2.114383 2.102328 3.757709 18 N 3.389830 2.603403 3.178881 3.194310 4.804031 6 7 8 9 10 6 H 0.000000 7 H 1.788669 0.000000 8 H 1.783937 1.783911 0.000000 9 C 3.420086 2.697721 2.692817 0.000000 10 H 4.241138 3.693159 3.682075 1.089902 0.000000 11 H 3.691977 2.460228 3.039487 1.090344 1.789635 12 H 3.678110 3.024796 2.440552 1.089814 1.789563 13 C 2.696691 3.420354 2.694849 2.472783 2.683719 14 H 3.691303 4.243561 3.686498 2.691034 2.440358 15 H 2.455060 3.689183 3.035869 3.416249 3.678414 16 H 3.030683 3.684931 2.449908 2.692182 3.023996 17 C 4.021791 4.034488 4.563823 2.924315 2.568856 18 N 5.088650 5.129450 5.512926 3.598060 2.913158 11 12 13 14 15 11 H 0.000000 12 H 1.788074 0.000000 13 C 3.415616 2.693638 0.000000 14 H 3.681912 3.036616 1.089587 0.000000 15 H 4.237997 3.684970 1.090463 1.788891 0.000000 16 H 3.686972 2.452339 1.089824 1.787187 1.786016 17 C 3.264743 3.915350 2.897451 2.537873 3.232060 18 N 4.017662 4.516756 3.514826 2.810665 3.898728 16 17 18 16 H 0.000000 17 C 3.893656 0.000000 18 N 4.447389 1.155909 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.654676 0.021641 0.001026 2 6 0 0.442281 -1.032268 -0.101508 3 1 0 0.305743 -1.559728 -1.049839 4 1 0 0.296034 -1.734036 0.723290 5 6 0 -1.990182 -0.676511 -0.133836 6 1 0 -2.042217 -1.167836 -1.105865 7 1 0 -2.092844 -1.410916 0.665486 8 1 0 -2.780773 0.069390 -0.054087 9 6 0 -0.570667 0.710331 1.344443 10 1 0 0.392864 1.213964 1.420924 11 1 0 -0.670136 -0.038820 2.130400 12 1 0 -1.383102 1.433833 1.409165 13 6 0 -0.498185 1.043070 -1.104778 14 1 0 0.466713 1.537545 -0.996758 15 1 0 -0.556300 0.533692 -2.067205 16 1 0 -1.305085 1.770544 -1.018695 17 6 0 1.756870 -0.417569 -0.020120 18 7 0 2.730162 0.205509 0.004399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4608257 1.8071760 1.7856888 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.3466076271 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.18D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990155 -0.139554 -0.003420 0.010249 Ang= -16.09 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393039525 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001027636 0.000124705 0.000059972 2 6 -0.001472117 -0.004746367 0.000875356 3 1 0.001538163 0.000204089 -0.000390341 4 1 -0.000236337 -0.001236323 -0.001149900 5 6 -0.000004802 0.000274479 0.000355042 6 1 0.000321880 0.000334405 -0.000167854 7 1 0.000429651 0.000056327 0.000056913 8 1 0.000254131 0.000274936 0.000039863 9 6 -0.000728426 0.000509560 0.000871100 10 1 -0.000235664 -0.000233111 0.000577629 11 1 -0.000193159 -0.000025554 0.000345454 12 1 0.000267445 0.000094940 0.000185959 13 6 -0.001134200 0.000613582 0.000107121 14 1 -0.000409282 -0.000146813 -0.000100607 15 1 0.000023925 -0.000167204 -0.000054232 16 1 -0.000006279 -0.000377319 0.000198411 17 6 -0.006698111 -0.000154066 -0.000951480 18 7 0.009310817 0.004599736 -0.000858405 ------------------------------------------------------------------- Cartesian Forces: Max 0.009310817 RMS 0.001883221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009680755 RMS 0.001725426 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 6 8 7 DE= 4.41D-04 DEPred=-4.27D-04 R=-1.03D+00 Trust test=-1.03D+00 RLast= 2.24D-01 DXMaxT set to 3.57D-01 ITU= -1 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66536. Iteration 1 RMS(Cart)= 0.02902691 RMS(Int)= 0.00109029 Iteration 2 RMS(Cart)= 0.00121572 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00001490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88117 0.00370 0.00544 0.00000 0.00544 2.88661 R2 2.85916 -0.00137 -0.00439 0.00000 -0.00439 2.85477 R3 2.85725 0.00155 0.00322 0.00000 0.00322 2.86048 R4 2.86006 0.00038 -0.00147 0.00000 -0.00147 2.85859 R5 2.06680 -0.00032 -0.00031 0.00000 -0.00031 2.06649 R6 2.06505 0.00057 0.00138 0.00000 0.00138 2.06642 R7 2.74669 0.00498 0.01034 0.00000 0.01034 2.75703 R8 2.06054 0.00001 0.00025 0.00000 0.00025 2.06079 R9 2.06041 0.00012 -0.00032 0.00000 -0.00032 2.06010 R10 2.05951 -0.00006 0.00003 0.00000 0.00003 2.05954 R11 2.05962 -0.00036 -0.00055 0.00000 -0.00055 2.05906 R12 2.06045 0.00007 0.00023 0.00000 0.00023 2.06068 R13 2.05945 -0.00006 -0.00005 0.00000 -0.00005 2.05940 R14 2.05902 -0.00041 0.00086 0.00000 0.00086 2.05988 R15 2.06068 0.00006 -0.00020 0.00000 -0.00020 2.06048 R16 2.05947 0.00001 0.00011 0.00000 0.00011 2.05958 R17 2.18435 0.00968 0.00575 0.00000 0.00575 2.19010 A1 1.88611 -0.00061 -0.00409 0.00000 -0.00408 1.88203 A2 1.91201 0.00088 0.01419 0.00000 0.01419 1.92620 A3 1.92089 0.00054 -0.00617 0.00000 -0.00615 1.91474 A4 1.91603 -0.00033 -0.00354 0.00000 -0.00355 1.91248 A5 1.91512 -0.00028 -0.00162 0.00000 -0.00160 1.91352 A6 1.91350 -0.00020 0.00110 0.00000 0.00110 1.91460 A7 1.87744 0.00086 -0.00436 0.00000 -0.00437 1.87307 A8 1.87220 0.00044 0.00910 0.00000 0.00915 1.88135 A9 1.93331 0.00436 0.01123 0.00000 0.01127 1.94458 A10 1.90502 -0.00132 -0.00538 0.00000 -0.00539 1.89963 A11 1.94488 -0.00288 -0.01760 0.00000 -0.01761 1.92727 A12 1.92876 -0.00134 0.00706 0.00000 0.00716 1.93592 A13 1.90657 -0.00057 -0.00092 0.00000 -0.00092 1.90565 A14 1.90559 -0.00043 0.00028 0.00000 0.00028 1.90587 A15 1.89440 -0.00035 -0.00264 0.00000 -0.00264 1.89175 A16 1.92360 0.00047 0.00113 0.00000 0.00113 1.92473 A17 1.91666 0.00044 0.00089 0.00000 0.00089 1.91754 A18 1.91670 0.00041 0.00119 0.00000 0.00119 1.91789 A19 1.89858 0.00079 0.00489 0.00000 0.00489 1.90347 A20 1.89911 0.00017 0.00082 0.00000 0.00082 1.89993 A21 1.88992 0.00024 -0.00216 0.00000 -0.00216 1.88776 A22 1.92576 -0.00032 0.00047 0.00000 0.00047 1.92623 A23 1.92635 -0.00051 -0.00253 0.00000 -0.00253 1.92382 A24 1.92337 -0.00034 -0.00142 0.00000 -0.00142 1.92195 A25 1.90224 0.00044 -0.00089 0.00000 -0.00089 1.90135 A26 1.90084 -0.00022 0.00063 0.00000 0.00063 1.90147 A27 1.89255 -0.00065 -0.00068 0.00000 -0.00068 1.89187 A28 1.92483 -0.00002 -0.00026 0.00000 -0.00026 1.92457 A29 1.92293 0.00016 0.00051 0.00000 0.00051 1.92345 A30 1.91991 0.00029 0.00067 0.00000 0.00067 1.92058 A31 3.05335 0.00450 0.03917 0.00000 0.03917 3.09252 A32 3.24670 -0.00709 -0.09350 0.00000 -0.09350 3.15320 D1 0.98163 -0.00002 -0.00859 0.00000 -0.00860 0.97303 D2 -1.06577 0.00085 -0.00473 0.00000 -0.00476 -1.07053 D3 3.11107 -0.00035 -0.02629 0.00000 -0.02627 3.08480 D4 3.06863 -0.00028 -0.00713 0.00000 -0.00714 3.06149 D5 1.02123 0.00059 -0.00327 0.00000 -0.00330 1.01793 D6 -1.08512 -0.00061 -0.02483 0.00000 -0.02481 -1.10993 D7 -1.10942 0.00037 -0.00066 0.00000 -0.00065 -1.11007 D8 3.12637 0.00124 0.00320 0.00000 0.00318 3.12955 D9 1.02002 0.00004 -0.01836 0.00000 -0.01832 1.00169 D10 -1.05941 0.00013 0.00057 0.00000 0.00057 -1.05885 D11 1.04528 0.00009 0.00155 0.00000 0.00155 1.04683 D12 3.13426 0.00013 0.00160 0.00000 0.00159 3.13586 D13 3.13932 -0.00038 -0.01210 0.00000 -0.01210 3.12722 D14 -1.03918 -0.00042 -0.01111 0.00000 -0.01111 -1.05029 D15 1.04981 -0.00038 -0.01107 0.00000 -0.01107 1.03874 D16 1.03527 0.00026 -0.01023 0.00000 -0.01023 1.02503 D17 3.13996 0.00022 -0.00925 0.00000 -0.00924 3.13071 D18 -1.05424 0.00026 -0.00921 0.00000 -0.00920 -1.06345 D19 1.08109 0.00049 -0.02719 0.00000 -0.02720 1.05388 D20 -1.01753 0.00031 -0.03118 0.00000 -0.03118 -1.04871 D21 -3.10818 0.00047 -0.02868 0.00000 -0.02869 -3.13687 D22 -3.13357 0.00007 -0.02577 0.00000 -0.02577 3.12384 D23 1.05099 -0.00011 -0.02975 0.00000 -0.02975 1.02124 D24 -1.03965 0.00006 -0.02726 0.00000 -0.02726 -1.06692 D25 -1.02854 -0.00061 -0.02929 0.00000 -0.02928 -1.05782 D26 -3.12716 -0.00079 -0.03327 0.00000 -0.03326 3.12277 D27 1.06538 -0.00062 -0.03078 0.00000 -0.03077 1.03461 D28 -1.06752 -0.00065 -0.01229 0.00000 -0.01230 -1.07981 D29 1.03318 -0.00055 -0.01276 0.00000 -0.01277 1.02041 D30 3.12220 -0.00071 -0.01199 0.00000 -0.01200 3.11020 D31 -3.14087 -0.00007 -0.00263 0.00000 -0.00262 3.13969 D32 -1.04017 0.00004 -0.00309 0.00000 -0.00309 -1.04327 D33 1.04884 -0.00012 -0.00232 0.00000 -0.00232 1.04652 D34 1.03673 0.00065 0.00206 0.00000 0.00206 1.03879 D35 3.13743 0.00075 0.00159 0.00000 0.00160 3.13902 D36 -1.05674 0.00059 0.00236 0.00000 0.00237 -1.05438 Item Value Threshold Converged? Maximum Force 0.009681 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.132424 0.001800 NO RMS Displacement 0.029215 0.001200 NO Predicted change in Energy=-1.643157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.339810 -0.694485 1.040454 2 6 0 -0.247465 -1.217510 0.109554 3 1 0 -0.708039 -1.392655 -0.866674 4 1 0 0.104354 -2.172127 0.510407 5 6 0 -2.467260 -1.699974 1.041527 6 1 0 -2.859662 -1.799502 0.028932 7 1 0 -2.091484 -2.659546 1.397131 8 1 0 -3.249921 -1.338241 1.708152 9 6 0 -0.801707 -0.534316 2.446183 10 1 0 0.022247 0.178543 2.432723 11 1 0 -0.457832 -1.505055 2.804693 12 1 0 -1.608754 -0.165451 3.078837 13 6 0 -1.847080 0.637525 0.533818 14 1 0 -1.025830 1.354258 0.539588 15 1 0 -2.228977 0.508778 -0.479325 16 1 0 -2.645894 0.975019 1.193999 17 6 0 0.851782 -0.265654 -0.009512 18 7 0 1.705965 0.516295 -0.055314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.527529 0.000000 3 H 2.126902 1.093539 0.000000 4 H 2.133069 1.093504 1.778739 0.000000 5 C 1.510680 2.455369 2.613530 2.667999 0.000000 6 H 2.134054 2.677459 2.365823 3.025898 1.090521 7 H 2.133939 2.671653 2.940026 2.417760 1.090156 8 H 2.123386 3.403650 3.618544 3.658021 1.089861 9 C 1.513699 2.496752 3.423528 2.692695 2.471008 10 H 2.134430 2.723752 3.726661 3.037712 3.414952 11 H 2.132475 2.718586 3.681600 2.454544 2.680401 12 H 2.123020 3.431701 4.228992 3.682162 2.691175 13 C 1.512698 2.485946 2.716694 3.420934 2.471092 14 H 2.132323 2.721172 3.102273 3.703183 3.414381 15 H 2.132648 2.693184 2.465510 3.689343 2.692277 16 H 2.125248 3.425737 3.688840 4.235056 2.685283 17 C 2.467670 1.458955 2.106632 2.112724 3.765368 18 N 3.455928 2.617089 3.182736 3.180065 4.850847 6 7 8 9 10 6 H 0.000000 7 H 1.789342 0.000000 8 H 1.784613 1.784533 0.000000 9 C 3.417452 2.698266 2.680436 0.000000 10 H 4.242202 3.687148 3.678685 1.089610 0.000000 11 H 3.682436 2.445996 3.004329 1.090466 1.789788 12 H 3.679241 3.046584 2.438779 1.089787 1.787725 13 C 2.686882 3.416976 2.692708 2.474501 2.703866 14 H 3.683736 4.240475 3.682618 2.692963 2.462668 15 H 2.446272 3.684871 3.039550 3.418149 3.695550 16 H 3.016794 3.682214 2.445480 2.692041 3.047588 17 C 4.016090 4.046255 4.574361 2.972649 2.617241 18 N 5.120055 5.159088 5.577627 3.694549 3.023129 11 12 13 14 15 11 H 0.000000 12 H 1.787264 0.000000 13 C 3.417241 2.679309 0.000000 14 H 3.691747 3.016140 1.090041 0.000000 15 H 4.239959 3.674205 1.090357 1.789017 0.000000 16 H 3.678685 2.434943 1.089884 1.787927 1.786397 17 C 3.342297 3.949959 2.897377 2.539893 3.211159 18 N 4.116736 4.612487 3.603596 2.918698 3.957728 16 17 18 16 H 0.000000 17 C 3.901468 0.000000 18 N 4.550812 1.158953 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.664442 0.020342 -0.000135 2 6 0 0.461430 -1.007826 0.092753 3 1 0 0.335393 -1.704761 -0.740447 4 1 0 0.338317 -1.554250 1.031910 5 6 0 -1.976001 -0.729259 -0.008060 6 1 0 -2.005620 -1.390523 -0.874713 7 1 0 -2.063841 -1.307745 0.911765 8 1 0 -2.786603 -0.003244 -0.068260 9 6 0 -0.622374 0.956344 1.188737 10 1 0 0.333671 1.478997 1.196481 11 1 0 -0.742945 0.372233 2.101640 12 1 0 -1.440657 1.669151 1.088963 13 6 0 -0.525308 0.814903 -1.279811 14 1 0 0.422919 1.352223 -1.261302 15 1 0 -0.554513 0.129316 -2.127159 16 1 0 -1.355532 1.518446 -1.339821 17 6 0 1.771997 -0.369923 0.029148 18 7 0 2.787434 0.187475 -0.007815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4704433 1.7691341 1.7507914 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.2507734748 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998944 -0.045796 -0.000859 0.003593 Ang= -5.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995541 0.094059 0.002533 -0.006639 Ang= 10.83 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393619516 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000446019 -0.000261307 -0.001032990 2 6 -0.001301341 0.000076337 -0.000523892 3 1 0.000540097 -0.000294337 -0.000195140 4 1 0.000462788 0.000211326 -0.000213599 5 6 -0.000895975 0.000140820 0.000460709 6 1 0.000168957 0.000155802 0.000051908 7 1 0.000294728 -0.000081071 0.000070753 8 1 -0.000007170 -0.000119303 -0.000001554 9 6 -0.000057857 -0.000060483 -0.000332571 10 1 0.000129263 0.000027020 -0.000123600 11 1 0.000027444 0.000050543 -0.000008450 12 1 0.000140066 -0.000002172 0.000148109 13 6 -0.000752979 0.001101740 0.000591821 14 1 -0.000536727 -0.000118314 -0.000082174 15 1 0.000006341 -0.000127718 -0.000080012 16 1 0.000010820 -0.000178242 0.000048745 17 6 -0.000080952 -0.001389837 0.002220916 18 7 0.001406479 0.000869195 -0.000998978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220916 RMS 0.000585733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151277 RMS 0.000533260 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 6 8 7 9 ITU= 0 -1 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00232 0.00237 0.00438 0.04546 Eigenvalues --- 0.04711 0.04901 0.05029 0.05761 0.05803 Eigenvalues --- 0.05823 0.05869 0.05870 0.05914 0.06193 Eigenvalues --- 0.06726 0.07116 0.13783 0.14488 0.14570 Eigenvalues --- 0.15959 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16147 0.16217 Eigenvalues --- 0.23371 0.26483 0.30376 0.31276 0.31550 Eigenvalues --- 0.34303 0.34549 0.34666 0.34720 0.34731 Eigenvalues --- 0.34748 0.34790 0.34803 0.34806 0.34923 Eigenvalues --- 0.34948 0.39247 1.00423 RFO step: Lambda=-3.26912240D-04 EMin= 2.06092499D-03 Quartic linear search produced a step of 0.00203. Iteration 1 RMS(Cart)= 0.03772220 RMS(Int)= 0.00061254 Iteration 2 RMS(Cart)= 0.00087937 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88661 0.00074 -0.00001 -0.00023 -0.00023 2.88638 R2 2.85477 0.00026 0.00000 0.00117 0.00117 2.85594 R3 2.86048 -0.00021 0.00000 -0.00102 -0.00102 2.85945 R4 2.85859 0.00086 0.00000 0.00261 0.00262 2.86120 R5 2.06649 -0.00001 0.00000 0.00023 0.00023 2.06672 R6 2.06642 -0.00011 0.00000 -0.00025 -0.00026 2.06617 R7 2.75703 0.00056 -0.00001 0.00311 0.00310 2.76013 R8 2.06079 -0.00012 0.00000 -0.00034 -0.00034 2.06045 R9 2.06010 0.00020 0.00000 0.00046 0.00046 2.06056 R10 2.05954 -0.00004 0.00000 -0.00010 -0.00010 2.05944 R11 2.05906 0.00012 0.00000 0.00052 0.00052 2.05958 R12 2.06068 -0.00004 0.00000 -0.00014 -0.00014 2.06054 R13 2.05940 -0.00002 0.00000 -0.00005 -0.00004 2.05935 R14 2.05988 -0.00048 0.00000 -0.00111 -0.00111 2.05877 R15 2.06048 0.00009 0.00000 0.00016 0.00016 2.06064 R16 2.05958 -0.00003 0.00000 -0.00012 -0.00012 2.05947 R17 2.19010 0.00166 -0.00001 0.00127 0.00126 2.19137 A1 1.88203 0.00009 0.00000 0.00147 0.00146 1.88349 A2 1.92620 -0.00090 -0.00001 -0.00626 -0.00628 1.91991 A3 1.91474 0.00115 0.00001 0.01125 0.01127 1.92600 A4 1.91248 0.00040 0.00000 -0.00199 -0.00199 1.91049 A5 1.91352 -0.00070 0.00000 -0.00393 -0.00395 1.90957 A6 1.91460 -0.00004 0.00000 -0.00054 -0.00053 1.91407 A7 1.87307 0.00090 0.00000 0.00872 0.00869 1.88176 A8 1.88135 -0.00003 -0.00001 -0.00152 -0.00152 1.87983 A9 1.94458 0.00144 -0.00001 0.00535 0.00531 1.94989 A10 1.89963 -0.00046 0.00001 -0.00357 -0.00356 1.89607 A11 1.92727 -0.00040 0.00002 0.00115 0.00111 1.92838 A12 1.93592 -0.00140 -0.00001 -0.00979 -0.00979 1.92613 A13 1.90565 -0.00027 0.00000 -0.00133 -0.00133 1.90432 A14 1.90587 -0.00036 0.00000 -0.00197 -0.00197 1.90390 A15 1.89175 0.00027 0.00000 0.00181 0.00181 1.89356 A16 1.92473 0.00023 0.00000 0.00059 0.00058 1.92531 A17 1.91754 0.00006 0.00000 0.00050 0.00050 1.91804 A18 1.91789 0.00006 0.00000 0.00039 0.00039 1.91829 A19 1.90347 -0.00024 0.00000 -0.00205 -0.00206 1.90141 A20 1.89993 0.00000 0.00000 -0.00003 -0.00003 1.89990 A21 1.88776 0.00035 0.00000 0.00188 0.00188 1.88964 A22 1.92623 0.00002 0.00000 -0.00012 -0.00012 1.92611 A23 1.92382 -0.00003 0.00000 0.00004 0.00005 1.92386 A24 1.92195 -0.00010 0.00000 0.00028 0.00028 1.92224 A25 1.90135 0.00051 0.00000 0.00313 0.00313 1.90448 A26 1.90147 -0.00022 0.00000 -0.00150 -0.00150 1.89998 A27 1.89187 -0.00031 0.00000 -0.00194 -0.00194 1.88993 A28 1.92457 -0.00008 0.00000 -0.00040 -0.00040 1.92417 A29 1.92345 -0.00004 0.00000 0.00061 0.00061 1.92405 A30 1.92058 0.00014 0.00000 0.00008 0.00007 1.92065 A31 3.09252 0.00215 -0.00004 0.02690 0.02686 3.11938 A32 3.15320 0.00007 0.00010 -0.00581 -0.00572 3.14749 D1 0.97303 -0.00010 0.00001 0.05658 0.05658 1.02962 D2 -1.07053 -0.00001 0.00000 0.05700 0.05702 -1.01351 D3 3.08480 0.00085 0.00003 0.06683 0.06688 -3.13150 D4 3.06149 -0.00008 0.00001 0.05142 0.05142 3.11291 D5 1.01793 0.00001 0.00000 0.05184 0.05185 1.06978 D6 -1.10993 0.00086 0.00003 0.06167 0.06172 -1.04821 D7 -1.11007 0.00004 0.00000 0.05403 0.05400 -1.05607 D8 3.12955 0.00013 0.00000 0.05445 0.05443 -3.09920 D9 1.00169 0.00099 0.00002 0.06428 0.06430 1.06599 D10 -1.05885 -0.00058 0.00000 -0.00176 -0.00176 -1.06061 D11 1.04683 -0.00067 0.00000 -0.00306 -0.00306 1.04377 D12 3.13586 -0.00065 0.00000 -0.00266 -0.00266 3.13320 D13 3.12722 0.00023 0.00001 0.00608 0.00610 3.13332 D14 -1.05029 0.00013 0.00001 0.00479 0.00481 -1.04548 D15 1.03874 0.00016 0.00001 0.00519 0.00521 1.04394 D16 1.02503 0.00046 0.00001 0.01043 0.01043 1.03546 D17 3.13071 0.00036 0.00001 0.00913 0.00913 3.13984 D18 -1.06345 0.00039 0.00001 0.00953 0.00953 -1.05392 D19 1.05388 0.00028 0.00003 0.02880 0.02882 1.08270 D20 -1.04871 0.00040 0.00003 0.03019 0.03021 -1.01850 D21 -3.13687 0.00032 0.00003 0.02877 0.02879 -3.10808 D22 3.12384 0.00009 0.00003 0.02557 0.02560 -3.13374 D23 1.02124 0.00021 0.00003 0.02696 0.02700 1.04824 D24 -1.06692 0.00012 0.00003 0.02554 0.02558 -1.04134 D25 -1.05782 -0.00055 0.00003 0.01915 0.01918 -1.03864 D26 3.12277 -0.00043 0.00003 0.02055 0.02058 -3.13984 D27 1.03461 -0.00051 0.00003 0.01913 0.01916 1.05377 D28 -1.07981 0.00024 0.00001 0.00190 0.00190 -1.07791 D29 1.02041 0.00032 0.00001 0.00239 0.00239 1.02281 D30 3.11020 0.00018 0.00001 0.00048 0.00049 3.11069 D31 3.13969 -0.00013 0.00000 -0.00426 -0.00425 3.13544 D32 -1.04327 -0.00006 0.00000 -0.00377 -0.00376 -1.04703 D33 1.04652 -0.00020 0.00000 -0.00568 -0.00567 1.04085 D34 1.03879 -0.00017 0.00000 0.00097 0.00098 1.03977 D35 3.13902 -0.00009 0.00000 0.00147 0.00147 3.14049 D36 -1.05438 -0.00023 0.00000 -0.00044 -0.00044 -1.05482 Item Value Threshold Converged? Maximum Force 0.002151 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.132769 0.001800 NO RMS Displacement 0.037895 0.001200 NO Predicted change in Energy=-1.696102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.344382 -0.687534 1.032484 2 6 0 -0.252480 -1.209217 0.100515 3 1 0 -0.694756 -1.344099 -0.890593 4 1 0 0.067169 -2.184985 0.476224 5 6 0 -2.464890 -1.701538 1.049243 6 1 0 -2.862547 -1.810808 0.039899 7 1 0 -2.077332 -2.655251 1.408690 8 1 0 -3.246155 -1.342358 1.718794 9 6 0 -0.794165 -0.520963 2.432183 10 1 0 0.007285 0.217354 2.411759 11 1 0 -0.415071 -1.482851 2.778609 12 1 0 -1.602860 -0.181468 3.078974 13 6 0 -1.874174 0.639567 0.531915 14 1 0 -1.064381 1.368351 0.527695 15 1 0 -2.265908 0.504882 -0.476785 16 1 0 -2.670284 0.964426 1.201534 17 6 0 0.883532 -0.293644 0.033095 18 7 0 1.776035 0.446037 0.000938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.527407 0.000000 3 H 2.133381 1.093662 0.000000 4 H 2.131727 1.093369 1.776459 0.000000 5 C 1.511299 2.457077 2.650302 2.640718 0.000000 6 H 2.133494 2.679186 2.404777 2.985569 1.090342 7 H 2.133227 2.670660 2.986191 2.385273 1.090400 8 H 2.125219 3.405678 3.649457 3.637597 1.089809 9 C 1.513157 2.490741 3.424657 2.708623 2.469333 10 H 2.132657 2.728448 3.719748 3.085630 3.413246 11 H 2.131924 2.696943 3.682461 2.454898 2.690779 12 H 2.123920 3.427975 4.234835 3.684750 2.678343 13 C 1.514083 2.496798 2.710993 3.427828 2.469281 14 H 2.135386 2.735968 3.083106 3.729510 3.414331 15 H 2.132829 2.706530 2.461399 3.686035 2.690102 16 H 2.124986 3.432600 3.689036 4.235388 2.678198 17 C 2.473364 1.460596 2.108944 2.107126 3.771824 18 N 3.476503 2.620048 3.178714 3.173073 4.867902 6 7 8 9 10 6 H 0.000000 7 H 1.789758 0.000000 8 H 1.784738 1.784937 0.000000 9 C 3.415396 2.692442 2.682512 0.000000 10 H 4.239705 3.688311 3.673931 1.089885 0.000000 11 H 3.687577 2.452410 3.026216 1.090391 1.789877 12 H 3.671177 3.022347 2.428616 1.089763 1.787960 13 C 2.687619 3.415528 2.686827 2.474726 2.692948 14 H 3.684888 4.241650 3.677879 2.696219 2.454171 15 H 2.446500 3.684701 3.032119 3.417672 3.686972 16 H 3.014678 3.673768 2.433195 2.690855 3.031854 17 C 4.041651 4.029413 4.582106 2.936318 2.585918 18 N 5.158615 5.142781 5.601052 3.667693 2.998805 11 12 13 14 15 11 H 0.000000 12 H 1.787361 0.000000 13 C 3.417788 2.689837 0.000000 14 H 3.690199 3.033302 1.089454 0.000000 15 H 4.239607 3.681594 1.090445 1.788358 0.000000 16 H 3.682705 2.444842 1.089823 1.787774 1.786464 17 C 3.261661 3.933461 2.953752 2.607915 3.288859 18 N 4.029518 4.613567 3.693700 3.032507 4.070502 16 17 18 16 H 0.000000 17 C 3.946847 0.000000 18 N 4.634643 1.159622 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.666364 0.018597 0.000526 2 6 0 0.469695 -1.001441 -0.042667 3 1 0 0.352351 -1.594628 -0.953960 4 1 0 0.356518 -1.662011 0.821216 5 6 0 -1.973277 -0.740232 -0.012916 6 1 0 -2.037141 -1.324893 -0.931033 7 1 0 -2.013629 -1.396228 0.857149 8 1 0 -2.791058 -0.020944 0.026367 9 6 0 -0.574593 0.842257 1.266545 10 1 0 0.366653 1.391708 1.263722 11 1 0 -0.620719 0.173249 2.126343 12 1 0 -1.415407 1.535278 1.284912 13 6 0 -0.601520 0.930418 -1.206464 14 1 0 0.339280 1.479499 -1.188726 15 1 0 -0.667544 0.323997 -2.110325 16 1 0 -1.442560 1.621822 -1.158247 17 6 0 1.778707 -0.353924 -0.019182 18 7 0 2.806248 0.182930 0.006715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4749254 1.7556759 1.7385619 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8508035895 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998885 -0.045867 -0.010886 -0.002643 Ang= -5.41 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393743578 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000048286 -0.000392601 -0.000208193 2 6 -0.000142418 0.000668403 -0.000209979 3 1 0.000016868 0.000215593 0.000067252 4 1 0.000128559 0.000001341 0.000125524 5 6 -0.000238197 -0.000271637 -0.000015558 6 1 0.000086093 -0.000011581 -0.000082962 7 1 -0.000000789 0.000012064 0.000020955 8 1 0.000083333 0.000038662 -0.000048489 9 6 0.000044387 0.000487986 0.000176357 10 1 0.000019039 -0.000289016 0.000189360 11 1 -0.000001584 0.000018136 0.000109871 12 1 0.000056014 0.000018524 0.000051448 13 6 0.000165916 -0.000148722 -0.000290492 14 1 0.000271924 -0.000037396 -0.000011161 15 1 -0.000027041 -0.000065639 -0.000001997 16 1 0.000137462 -0.000020870 0.000091684 17 6 -0.000464176 -0.000257241 0.000213717 18 7 -0.000087102 0.000033994 -0.000177336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668403 RMS 0.000191018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629660 RMS 0.000194518 Search for a local minimum. Step number 10 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 2 3 5 6 8 7 9 10 DE= -1.24D-04 DEPred=-1.70D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 6.0000D-01 5.8119D-01 Trust test= 7.31D-01 RLast= 1.94D-01 DXMaxT set to 5.81D-01 ITU= 1 0 -1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00214 0.00233 0.00285 0.00461 0.04682 Eigenvalues --- 0.04813 0.04954 0.05290 0.05768 0.05799 Eigenvalues --- 0.05824 0.05864 0.05893 0.05940 0.06116 Eigenvalues --- 0.06797 0.07292 0.14010 0.14559 0.14666 Eigenvalues --- 0.15934 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16056 0.16216 0.16451 Eigenvalues --- 0.23416 0.26490 0.30232 0.31498 0.31852 Eigenvalues --- 0.34318 0.34551 0.34664 0.34723 0.34728 Eigenvalues --- 0.34748 0.34791 0.34802 0.34807 0.34932 Eigenvalues --- 0.35020 0.39810 1.00647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.68454602D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81271 0.18729 Iteration 1 RMS(Cart)= 0.01152148 RMS(Int)= 0.00007668 Iteration 2 RMS(Cart)= 0.00008302 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88638 -0.00063 0.00004 -0.00107 -0.00102 2.88536 R2 2.85594 0.00021 -0.00022 0.00070 0.00048 2.85642 R3 2.85945 0.00056 0.00019 0.00112 0.00131 2.86076 R4 2.86120 -0.00036 -0.00049 -0.00025 -0.00074 2.86046 R5 2.06672 -0.00009 -0.00004 -0.00025 -0.00030 2.06643 R6 2.06617 0.00008 0.00005 0.00012 0.00016 2.06633 R7 2.76013 -0.00057 -0.00058 -0.00024 -0.00082 2.75931 R8 2.06045 0.00005 0.00006 0.00002 0.00008 2.06053 R9 2.06056 0.00000 -0.00009 0.00012 0.00003 2.06059 R10 2.05944 -0.00008 0.00002 -0.00018 -0.00017 2.05927 R11 2.05958 -0.00019 -0.00010 -0.00030 -0.00040 2.05918 R12 2.06054 0.00002 0.00003 0.00002 0.00004 2.06058 R13 2.05935 -0.00001 0.00001 -0.00002 -0.00002 2.05934 R14 2.05877 0.00018 0.00021 0.00008 0.00029 2.05906 R15 2.06064 0.00002 -0.00003 0.00009 0.00006 2.06070 R16 2.05947 -0.00005 0.00002 -0.00012 -0.00010 2.05936 R17 2.19137 -0.00004 -0.00024 0.00016 -0.00008 2.19129 A1 1.88349 0.00007 -0.00027 0.00114 0.00086 1.88436 A2 1.91991 0.00030 0.00118 -0.00001 0.00117 1.92108 A3 1.92600 -0.00052 -0.00211 -0.00182 -0.00393 1.92207 A4 1.91049 -0.00015 0.00037 0.00059 0.00096 1.91145 A5 1.90957 0.00028 0.00074 0.00062 0.00136 1.91093 A6 1.91407 0.00002 0.00010 -0.00047 -0.00037 1.91370 A7 1.88176 -0.00011 -0.00163 0.00117 -0.00045 1.88131 A8 1.87983 0.00011 0.00029 0.00040 0.00069 1.88052 A9 1.94989 -0.00023 -0.00099 0.00108 0.00009 1.94998 A10 1.89607 0.00015 0.00067 0.00092 0.00159 1.89765 A11 1.92838 -0.00003 -0.00021 -0.00155 -0.00175 1.92663 A12 1.92613 0.00012 0.00183 -0.00190 -0.00007 1.92606 A13 1.90432 -0.00010 0.00025 -0.00089 -0.00064 1.90368 A14 1.90390 0.00002 0.00037 -0.00051 -0.00014 1.90376 A15 1.89356 -0.00008 -0.00034 0.00024 -0.00010 1.89346 A16 1.92531 0.00003 -0.00011 0.00018 0.00007 1.92537 A17 1.91804 0.00009 -0.00009 0.00063 0.00053 1.91858 A18 1.91829 0.00004 -0.00007 0.00034 0.00027 1.91856 A19 1.90141 0.00030 0.00039 0.00112 0.00151 1.90292 A20 1.89990 0.00006 0.00001 0.00008 0.00008 1.89998 A21 1.88964 0.00006 -0.00035 0.00097 0.00062 1.89026 A22 1.92611 -0.00021 0.00002 -0.00133 -0.00131 1.92480 A23 1.92386 -0.00010 -0.00001 -0.00008 -0.00010 1.92377 A24 1.92224 -0.00010 -0.00005 -0.00068 -0.00074 1.92150 A25 1.90448 -0.00028 -0.00059 -0.00064 -0.00123 1.90325 A26 1.89998 -0.00001 0.00028 -0.00029 -0.00001 1.89997 A27 1.88993 -0.00007 0.00036 -0.00070 -0.00033 1.88960 A28 1.92417 0.00012 0.00007 0.00033 0.00040 1.92457 A29 1.92405 0.00013 -0.00011 0.00041 0.00029 1.92435 A30 1.92065 0.00010 -0.00001 0.00085 0.00084 1.92149 A31 3.11938 0.00030 -0.00503 0.01036 0.00533 3.12471 A32 3.14749 0.00031 0.00107 0.00395 0.00502 3.15250 D1 1.02962 0.00009 -0.01060 0.00301 -0.00759 1.02203 D2 -1.01351 -0.00008 -0.01068 0.00111 -0.00958 -1.02308 D3 -3.13150 -0.00016 -0.01253 0.00253 -0.01000 -3.14150 D4 3.11291 0.00013 -0.00963 0.00439 -0.00523 3.10767 D5 1.06978 -0.00004 -0.00971 0.00249 -0.00722 1.06256 D6 -1.04821 -0.00012 -0.01156 0.00392 -0.00765 -1.05586 D7 -1.05607 0.00001 -0.01011 0.00262 -0.00748 -1.06356 D8 -3.09920 -0.00016 -0.01019 0.00072 -0.00947 -3.10867 D9 1.06599 -0.00024 -0.01204 0.00215 -0.00989 1.05610 D10 -1.06061 0.00028 0.00033 0.00874 0.00907 -1.05153 D11 1.04377 0.00027 0.00057 0.00811 0.00868 1.05246 D12 3.13320 0.00028 0.00050 0.00837 0.00887 -3.14112 D13 3.13332 -0.00004 -0.00114 0.00774 0.00660 3.13992 D14 -1.04548 -0.00006 -0.00090 0.00711 0.00621 -1.03927 D15 1.04394 -0.00005 -0.00097 0.00737 0.00639 1.05033 D16 1.03546 -0.00014 -0.00195 0.00758 0.00563 1.04109 D17 3.13984 -0.00016 -0.00171 0.00695 0.00524 -3.13810 D18 -1.05392 -0.00015 -0.00179 0.00720 0.00542 -1.04849 D19 1.08270 -0.00030 -0.00540 -0.01574 -0.02114 1.06156 D20 -1.01850 -0.00026 -0.00566 -0.01484 -0.02050 -1.03900 D21 -3.10808 -0.00022 -0.00539 -0.01463 -0.02002 -3.12810 D22 -3.13374 -0.00012 -0.00480 -0.01401 -0.01880 3.13064 D23 1.04824 -0.00008 -0.00506 -0.01311 -0.01816 1.03008 D24 -1.04134 -0.00004 -0.00479 -0.01289 -0.01768 -1.05902 D25 -1.03864 0.00014 -0.00359 -0.01318 -0.01677 -1.05541 D26 -3.13984 0.00018 -0.00385 -0.01228 -0.01613 3.12721 D27 1.05377 0.00022 -0.00359 -0.01206 -0.01565 1.03812 D28 -1.07791 0.00001 -0.00036 0.01689 0.01654 -1.06138 D29 1.02281 -0.00001 -0.00045 0.01673 0.01629 1.03909 D30 3.11069 0.00006 -0.00009 0.01719 0.01709 3.12778 D31 3.13544 0.00007 0.00080 0.01622 0.01701 -3.13073 D32 -1.04703 0.00004 0.00070 0.01606 0.01676 -1.03026 D33 1.04085 0.00011 0.00106 0.01651 0.01757 1.05843 D34 1.03977 0.00007 -0.00018 0.01541 0.01523 1.05499 D35 3.14049 0.00004 -0.00027 0.01525 0.01498 -3.12772 D36 -1.05482 0.00011 0.00008 0.01570 0.01578 -1.03903 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.038948 0.001800 NO RMS Displacement 0.011524 0.001200 NO Predicted change in Energy=-2.015376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.344426 -0.689687 1.034254 2 6 0 -0.251220 -1.207505 0.102543 3 1 0 -0.694130 -1.346249 -0.887575 4 1 0 0.075568 -2.180174 0.480391 5 6 0 -2.465483 -1.703529 1.046400 6 1 0 -2.855330 -1.815805 0.034296 7 1 0 -2.080579 -2.656116 1.411684 8 1 0 -3.251311 -1.341834 1.709078 9 6 0 -0.796994 -0.524142 2.435915 10 1 0 0.017426 0.199539 2.416094 11 1 0 -0.435682 -1.490241 2.789620 12 1 0 -1.602173 -0.167653 3.077918 13 6 0 -1.870031 0.638378 0.533015 14 1 0 -1.054169 1.360419 0.516682 15 1 0 -2.273612 0.501589 -0.470752 16 1 0 -2.655866 0.972257 1.210202 17 6 0 0.878488 -0.285260 0.029753 18 7 0 1.764158 0.461917 -0.014348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526866 0.000000 3 H 2.132460 1.093505 0.000000 4 H 2.131830 1.093455 1.777413 0.000000 5 C 1.511552 2.457613 2.646809 2.646601 0.000000 6 H 2.133280 2.675084 2.396062 2.986960 1.090385 7 H 2.133358 2.675608 2.987405 2.396414 1.090416 8 H 2.125298 3.405810 3.644421 3.644258 1.089721 9 C 1.513850 2.491882 3.425205 2.707006 2.470944 10 H 2.134209 2.721114 3.716182 3.068120 3.415050 11 H 2.132608 2.708200 3.689078 2.463722 2.684102 12 H 2.124974 3.429172 4.235418 3.689472 2.689105 13 C 1.513690 2.492617 2.709163 3.425254 2.470355 14 H 2.134260 2.722218 3.070443 3.716642 3.414701 15 H 2.132503 2.709195 2.466376 3.689875 2.683488 16 H 2.124357 3.429372 3.691145 4.234523 2.687546 17 C 2.472637 1.460163 2.107206 2.106764 3.771896 18 N 3.476932 2.619615 3.174141 3.174389 4.868696 6 7 8 9 10 6 H 0.000000 7 H 1.789848 0.000000 8 H 1.785033 1.785047 0.000000 9 C 3.416565 2.691088 2.687115 0.000000 10 H 4.241144 3.683100 3.682437 1.089672 0.000000 11 H 3.681372 2.442061 3.019498 1.090413 1.788906 12 H 3.681092 3.032764 2.443784 1.089755 1.787719 13 C 2.691199 3.416150 2.685573 2.474650 2.702048 14 H 3.683107 4.241120 3.681225 2.702067 2.470572 15 H 2.442087 3.681295 3.017576 3.417783 3.697833 16 H 3.032463 3.679217 2.440994 2.682720 3.032781 17 C 4.035342 4.035687 4.581673 2.941754 2.582844 18 N 5.150733 5.151476 5.601665 3.679076 3.004491 11 12 13 14 15 11 H 0.000000 12 H 1.786913 0.000000 13 C 3.417696 2.682902 0.000000 14 H 3.697978 3.032365 1.089606 0.000000 15 H 4.239741 3.673115 1.090476 1.788759 0.000000 16 H 3.672557 2.428585 1.089768 1.788037 1.786968 17 C 3.285710 3.931770 2.942913 2.584671 3.287152 18 N 4.063552 4.614179 3.679412 3.005372 4.063676 16 17 18 16 H 0.000000 17 C 3.932743 0.000000 18 N 4.614822 1.159582 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.667128 0.018554 0.000013 2 6 0 0.468659 -1.001888 -0.002617 3 1 0 0.354294 -1.626823 -0.892634 4 1 0 0.354048 -1.630414 0.884775 5 6 0 -1.974899 -0.739417 -0.002146 6 1 0 -2.026648 -1.358131 -0.898502 7 1 0 -2.027307 -1.362265 0.891342 8 1 0 -2.792102 -0.018537 -0.000777 9 6 0 -0.585750 0.883252 1.239939 10 1 0 0.364154 1.417168 1.239039 11 1 0 -0.659517 0.244510 2.120603 12 1 0 -1.415094 1.589888 1.219427 13 6 0 -0.586793 0.890499 -1.234700 14 1 0 0.362786 1.424850 -1.231521 15 1 0 -0.660781 0.256888 -2.119120 16 1 0 -1.416889 1.596107 -1.209149 17 6 0 1.777265 -0.354107 -0.000633 18 7 0 2.806008 0.180979 -0.000377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4767129 1.7559812 1.7391835 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8866512250 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.016204 0.002288 0.000670 Ang= 1.88 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393762957 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000163746 -0.000099175 -0.000081523 2 6 0.000018855 0.000109810 0.000146338 3 1 -0.000011065 0.000055282 -0.000006086 4 1 0.000011343 -0.000047631 0.000005357 5 6 -0.000021592 -0.000094372 0.000020456 6 1 0.000016828 0.000011550 -0.000005153 7 1 0.000014011 0.000023832 -0.000015102 8 1 0.000037156 0.000050467 0.000016601 9 6 -0.000020008 0.000046416 0.000067497 10 1 -0.000006112 0.000013193 -0.000011859 11 1 0.000023240 -0.000025696 -0.000010604 12 1 -0.000021833 -0.000035623 -0.000024466 13 6 -0.000069379 0.000036163 -0.000064042 14 1 0.000040517 0.000027150 0.000049357 15 1 0.000017017 -0.000009693 0.000001838 16 1 0.000014596 0.000026019 -0.000038634 17 6 -0.000280547 -0.000115285 -0.000082597 18 7 0.000073226 0.000027595 0.000032623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280547 RMS 0.000065705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212444 RMS 0.000045587 Search for a local minimum. Step number 11 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 2 3 5 6 8 7 9 10 11 DE= -1.94D-05 DEPred=-2.02D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 9.7745D-01 2.4442D-01 Trust test= 9.62D-01 RLast= 8.15D-02 DXMaxT set to 5.81D-01 ITU= 1 1 0 -1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00214 0.00233 0.00340 0.00466 0.04696 Eigenvalues --- 0.04798 0.04938 0.05223 0.05769 0.05804 Eigenvalues --- 0.05811 0.05866 0.05881 0.05907 0.06078 Eigenvalues --- 0.06814 0.07541 0.13772 0.14478 0.14584 Eigenvalues --- 0.15895 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16023 0.16059 0.16205 0.16329 Eigenvalues --- 0.23291 0.26179 0.30213 0.31521 0.31844 Eigenvalues --- 0.34297 0.34549 0.34663 0.34722 0.34729 Eigenvalues --- 0.34749 0.34784 0.34801 0.34807 0.34934 Eigenvalues --- 0.34975 0.38651 1.02280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.13472446D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85144 0.11041 0.03815 Iteration 1 RMS(Cart)= 0.00202297 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88536 -0.00020 0.00016 -0.00084 -0.00067 2.88468 R2 2.85642 -0.00003 -0.00012 0.00006 -0.00006 2.85636 R3 2.86076 0.00001 -0.00016 0.00023 0.00007 2.86084 R4 2.86046 0.00009 0.00001 0.00020 0.00021 2.86067 R5 2.06643 0.00000 0.00004 -0.00003 0.00001 2.06643 R6 2.06633 0.00005 -0.00001 0.00014 0.00013 2.06646 R7 2.75931 -0.00021 0.00000 -0.00044 -0.00044 2.75887 R8 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R9 2.06059 -0.00002 -0.00002 -0.00003 -0.00005 2.06054 R10 2.05927 0.00000 0.00003 -0.00004 -0.00001 2.05927 R11 2.05918 0.00000 0.00004 -0.00004 0.00000 2.05918 R12 2.06058 0.00003 0.00000 0.00007 0.00007 2.06065 R13 2.05934 -0.00001 0.00000 -0.00003 -0.00002 2.05931 R14 2.05906 0.00005 0.00000 0.00013 0.00013 2.05918 R15 2.06070 -0.00001 -0.00001 0.00000 -0.00001 2.06069 R16 2.05936 -0.00003 0.00002 -0.00009 -0.00007 2.05929 R17 2.19129 0.00007 -0.00004 0.00012 0.00008 2.19137 A1 1.88436 -0.00001 -0.00018 0.00007 -0.00012 1.88424 A2 1.92108 0.00006 0.00007 0.00040 0.00046 1.92154 A3 1.92207 -0.00005 0.00015 -0.00067 -0.00052 1.92155 A4 1.91145 -0.00004 -0.00007 -0.00011 -0.00017 1.91128 A5 1.91093 0.00005 -0.00005 0.00034 0.00029 1.91122 A6 1.91370 0.00000 0.00008 -0.00002 0.00006 1.91375 A7 1.88131 -0.00005 -0.00026 -0.00016 -0.00043 1.88088 A8 1.88052 0.00004 -0.00004 0.00047 0.00042 1.88094 A9 1.94998 -0.00003 -0.00022 0.00003 -0.00019 1.94979 A10 1.89765 0.00002 -0.00010 0.00035 0.00026 1.89791 A11 1.92663 -0.00001 0.00022 -0.00061 -0.00039 1.92624 A12 1.92606 0.00003 0.00038 -0.00005 0.00034 1.92640 A13 1.90368 -0.00001 0.00015 -0.00022 -0.00008 1.90361 A14 1.90376 -0.00001 0.00010 -0.00016 -0.00007 1.90369 A15 1.89346 -0.00009 -0.00005 -0.00044 -0.00049 1.89297 A16 1.92537 0.00002 -0.00003 0.00016 0.00013 1.92551 A17 1.91858 0.00005 -0.00010 0.00035 0.00026 1.91883 A18 1.91856 0.00005 -0.00006 0.00029 0.00023 1.91879 A19 1.90292 -0.00001 -0.00015 0.00018 0.00004 1.90296 A20 1.89998 -0.00001 -0.00001 -0.00008 -0.00009 1.89989 A21 1.89026 -0.00004 -0.00016 -0.00006 -0.00022 1.89003 A22 1.92480 0.00001 0.00020 -0.00017 0.00003 1.92483 A23 1.92377 0.00003 0.00001 0.00020 0.00021 1.92398 A24 1.92150 0.00002 0.00010 -0.00007 0.00002 1.92152 A25 1.90325 -0.00004 0.00006 -0.00040 -0.00033 1.90292 A26 1.89997 -0.00002 0.00006 -0.00012 -0.00006 1.89990 A27 1.88960 0.00007 0.00012 0.00023 0.00036 1.88995 A28 1.92457 0.00003 -0.00004 0.00019 0.00015 1.92472 A29 1.92435 -0.00002 -0.00007 -0.00011 -0.00018 1.92416 A30 1.92149 -0.00001 -0.00013 0.00020 0.00007 1.92156 A31 3.12471 -0.00005 -0.00182 0.00134 -0.00048 3.12424 A32 3.15250 -0.00008 -0.00053 -0.00028 -0.00081 3.15169 D1 1.02203 0.00004 -0.00103 0.00169 0.00066 1.02269 D2 -1.02308 0.00002 -0.00075 0.00111 0.00036 -1.02272 D3 -3.14150 -0.00002 -0.00107 0.00084 -0.00022 3.14146 D4 3.10767 0.00002 -0.00118 0.00183 0.00065 3.10832 D5 1.06256 0.00000 -0.00091 0.00125 0.00035 1.06291 D6 -1.05586 -0.00005 -0.00122 0.00098 -0.00023 -1.05609 D7 -1.06356 0.00002 -0.00095 0.00163 0.00068 -1.06288 D8 -3.10867 0.00000 -0.00067 0.00105 0.00038 -3.10829 D9 1.05610 -0.00004 -0.00098 0.00078 -0.00020 1.05589 D10 -1.05153 0.00002 -0.00128 0.00049 -0.00079 -1.05233 D11 1.05246 0.00003 -0.00117 0.00046 -0.00072 1.05174 D12 -3.14112 0.00003 -0.00122 0.00045 -0.00077 3.14130 D13 3.13992 -0.00002 -0.00121 0.00003 -0.00118 3.13874 D14 -1.03927 -0.00001 -0.00111 0.00000 -0.00111 -1.04038 D15 1.05033 -0.00002 -0.00115 -0.00001 -0.00116 1.04918 D16 1.04109 -0.00002 -0.00123 -0.00009 -0.00132 1.03977 D17 -3.13810 -0.00002 -0.00113 -0.00012 -0.00125 -3.13935 D18 -1.04849 -0.00002 -0.00117 -0.00013 -0.00130 -1.04979 D19 1.06156 0.00000 0.00204 0.00149 0.00354 1.06510 D20 -1.03900 0.00000 0.00189 0.00164 0.00353 -1.03547 D21 -3.12810 0.00001 0.00188 0.00181 0.00368 -3.12442 D22 3.13064 0.00000 0.00182 0.00175 0.00357 3.13420 D23 1.03008 0.00000 0.00167 0.00189 0.00356 1.03364 D24 -1.05902 0.00001 0.00165 0.00206 0.00371 -1.05531 D25 -1.05541 0.00003 0.00176 0.00209 0.00385 -1.05156 D26 3.12721 0.00003 0.00161 0.00223 0.00385 3.13106 D27 1.03812 0.00004 0.00159 0.00240 0.00400 1.04211 D28 -1.06138 -0.00003 -0.00253 -0.00168 -0.00421 -1.06558 D29 1.03909 -0.00004 -0.00251 -0.00175 -0.00426 1.03483 D30 3.12778 -0.00002 -0.00256 -0.00144 -0.00400 3.12378 D31 -3.13073 -0.00002 -0.00237 -0.00156 -0.00393 -3.13466 D32 -1.03026 -0.00002 -0.00235 -0.00163 -0.00398 -1.03425 D33 1.05843 0.00000 -0.00239 -0.00133 -0.00372 1.05470 D34 1.05499 0.00001 -0.00230 -0.00163 -0.00393 1.05107 D35 -3.12772 0.00000 -0.00228 -0.00170 -0.00398 -3.13171 D36 -1.03903 0.00002 -0.00233 -0.00140 -0.00372 -1.04276 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008338 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-8.883593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.344320 -0.689774 1.034405 2 6 0 -0.251854 -1.207837 0.102548 3 1 0 -0.695431 -1.345805 -0.887386 4 1 0 0.074920 -2.180798 0.479848 5 6 0 -2.465495 -1.703435 1.046997 6 1 0 -2.856180 -1.815072 0.035147 7 1 0 -2.080378 -2.656196 1.411525 8 1 0 -3.250412 -1.341518 1.710626 9 6 0 -0.796919 -0.523975 2.436090 10 1 0 0.015226 0.202269 2.416794 11 1 0 -0.432481 -1.489380 2.788592 12 1 0 -1.603173 -0.170831 3.078571 13 6 0 -1.869370 0.638404 0.532551 14 1 0 -1.053821 1.360975 0.519930 15 1 0 -2.269200 0.502172 -0.472783 16 1 0 -2.657776 0.971338 1.207152 17 6 0 0.877604 -0.285699 0.029161 18 7 0 1.763695 0.461067 -0.014594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526509 0.000000 3 H 2.131833 1.093510 0.000000 4 H 2.131884 1.093522 1.777634 0.000000 5 C 1.511522 2.457195 2.646292 2.646364 0.000000 6 H 2.133197 2.675031 2.395853 2.987116 1.090384 7 H 2.133264 2.674821 2.986669 2.395691 1.090390 8 H 2.124907 3.405163 3.643846 3.643768 1.089717 9 C 1.513889 2.492024 3.425083 2.707776 2.470800 10 H 2.134270 2.723135 3.717415 3.071536 3.414971 11 H 2.132602 2.706792 3.688166 2.462887 2.685539 12 H 2.124835 3.429017 4.234781 3.689082 2.686962 13 C 1.513800 2.491960 2.707663 3.425046 2.470673 14 H 2.134162 2.723262 3.071749 3.717502 3.414855 15 H 2.132546 2.706441 2.462451 3.687917 2.685697 16 H 2.124688 3.428909 3.688772 4.234686 2.686453 17 C 2.471991 1.459931 2.106732 2.106851 3.771243 18 N 3.476290 2.619427 3.173933 3.174253 4.868068 6 7 8 9 10 6 H 0.000000 7 H 1.789908 0.000000 8 H 1.785189 1.785167 0.000000 9 C 3.416433 2.691351 2.685945 0.000000 10 H 4.241094 3.684148 3.680535 1.089670 0.000000 11 H 3.682641 2.444041 3.020697 1.090449 1.788952 12 H 3.679127 3.030479 2.440323 1.089742 1.787839 13 C 2.690864 3.416359 2.686117 2.474820 2.700423 14 H 3.683855 4.241041 3.680521 2.700131 2.466487 15 H 2.443800 3.682602 3.021464 3.417913 3.695700 16 H 3.029363 3.678880 2.440083 2.684965 3.033091 17 C 4.034868 4.034829 4.580676 2.941787 2.585073 18 N 5.150391 5.150538 5.600622 3.678710 3.005956 11 12 13 14 15 11 H 0.000000 12 H 1.786947 0.000000 13 C 3.417869 2.684760 0.000000 14 H 3.695594 3.032304 1.089674 0.000000 15 H 4.239856 3.675410 1.090468 1.788901 0.000000 16 H 3.675326 2.432888 1.089732 1.787949 1.786978 17 C 3.283235 3.932728 2.941637 2.585109 3.282538 18 N 4.060208 4.615492 3.678312 3.005653 4.059048 16 17 18 16 H 0.000000 17 C 3.932774 0.000000 18 N 4.615457 1.159625 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.666980 0.018570 -0.000023 2 6 0 0.468301 -1.001903 0.001119 3 1 0 0.353852 -1.629363 -0.887114 4 1 0 0.353648 -1.627693 0.890519 5 6 0 -1.974814 -0.739234 0.000492 6 1 0 -2.026863 -1.360550 -0.894043 7 1 0 -2.026961 -1.359345 0.895865 8 1 0 -2.791575 -0.017857 -0.000011 9 6 0 -0.586048 0.888108 1.236591 10 1 0 0.362295 1.424770 1.232172 11 1 0 -0.656529 0.252322 2.119704 12 1 0 -1.417613 1.592067 1.214711 13 6 0 -0.585739 0.885657 -1.238228 14 1 0 0.362401 1.422689 -1.234314 15 1 0 -0.655333 0.248091 -2.120150 16 1 0 -1.417707 1.589180 -1.218176 17 6 0 1.776730 -0.354283 0.000527 18 7 0 2.805523 0.180803 -0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766376 1.7564865 1.7397451 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9080832900 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N_(CH3)3(CH2CN)\acc_N_cation_CN_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001876 0.000113 0.000007 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763793 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000083320 -0.000046599 -0.000032878 2 6 -0.000006285 0.000057835 0.000045131 3 1 0.000004396 -0.000012016 -0.000010527 4 1 0.000006545 0.000000423 -0.000007738 5 6 -0.000039634 -0.000011294 0.000022647 6 1 0.000002028 -0.000001880 0.000002191 7 1 0.000004440 0.000007588 -0.000003469 8 1 0.000001283 -0.000001270 -0.000004956 9 6 -0.000015235 0.000013491 0.000027492 10 1 0.000003979 -0.000007676 -0.000012378 11 1 0.000002727 -0.000005634 -0.000002920 12 1 -0.000007955 -0.000003989 -0.000010498 13 6 -0.000018454 0.000040901 -0.000011783 14 1 -0.000004612 -0.000001791 0.000002431 15 1 -0.000003217 -0.000003189 0.000007990 16 1 0.000001307 0.000006966 0.000002272 17 6 0.000013301 -0.000004162 -0.000023544 18 7 -0.000027931 -0.000027704 0.000010536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083320 RMS 0.000021387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045844 RMS 0.000010924 Search for a local minimum. Step number 12 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 2 3 5 6 8 7 9 10 11 12 DE= -8.36D-07 DEPred=-8.88D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.68D-02 DXMaxT set to 5.81D-01 ITU= 0 1 1 0 -1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00215 0.00234 0.00361 0.00466 0.04696 Eigenvalues --- 0.04795 0.04971 0.05367 0.05756 0.05800 Eigenvalues --- 0.05814 0.05869 0.05895 0.05918 0.06090 Eigenvalues --- 0.06807 0.07415 0.13814 0.14134 0.14586 Eigenvalues --- 0.15740 0.15928 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16038 0.16114 0.16207 0.16448 Eigenvalues --- 0.22923 0.26381 0.30258 0.31363 0.31900 Eigenvalues --- 0.34324 0.34543 0.34665 0.34709 0.34723 Eigenvalues --- 0.34732 0.34782 0.34806 0.34814 0.34955 Eigenvalues --- 0.35010 0.37783 1.02629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.23953116D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94898 0.04619 0.00384 0.00099 Iteration 1 RMS(Cart)= 0.00028488 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88468 -0.00002 0.00004 -0.00019 -0.00015 2.88454 R2 2.85636 0.00003 0.00000 0.00010 0.00010 2.85646 R3 2.86084 0.00000 -0.00001 0.00000 -0.00001 2.86083 R4 2.86067 0.00005 -0.00001 0.00017 0.00016 2.86083 R5 2.06643 0.00001 0.00000 0.00003 0.00003 2.06646 R6 2.06646 0.00000 -0.00001 0.00001 0.00000 2.06646 R7 2.75887 -0.00003 0.00002 -0.00011 -0.00008 2.75879 R8 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 R9 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R10 2.05927 0.00000 0.00000 -0.00002 -0.00002 2.05925 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R12 2.06065 0.00000 0.00000 0.00002 0.00002 2.06067 R13 2.05931 0.00000 0.00000 -0.00001 -0.00001 2.05931 R14 2.05918 0.00000 -0.00001 0.00000 -0.00001 2.05918 R15 2.06069 -0.00001 0.00000 -0.00002 -0.00002 2.06067 R16 2.05929 0.00000 0.00000 0.00000 0.00000 2.05930 R17 2.19137 -0.00004 -0.00001 -0.00003 -0.00004 2.19134 A1 1.88424 0.00001 0.00000 0.00010 0.00010 1.88434 A2 1.92154 0.00000 -0.00002 0.00009 0.00007 1.92161 A3 1.92155 0.00000 0.00003 0.00007 0.00010 1.92166 A4 1.91128 -0.00001 0.00001 -0.00015 -0.00015 1.91113 A5 1.91122 0.00000 -0.00002 -0.00003 -0.00005 1.91116 A6 1.91375 0.00000 0.00000 -0.00007 -0.00007 1.91368 A7 1.88088 0.00001 0.00002 0.00009 0.00010 1.88099 A8 1.88094 0.00001 -0.00002 0.00007 0.00005 1.88099 A9 1.94979 0.00003 0.00000 0.00010 0.00010 1.94989 A10 1.89791 -0.00001 -0.00002 -0.00009 -0.00010 1.89780 A11 1.92624 -0.00001 0.00003 -0.00004 -0.00001 1.92623 A12 1.92640 -0.00002 -0.00001 -0.00013 -0.00014 1.92626 A13 1.90361 0.00000 0.00001 -0.00002 -0.00001 1.90360 A14 1.90369 -0.00001 0.00001 -0.00009 -0.00009 1.90361 A15 1.89297 0.00001 0.00002 0.00000 0.00002 1.89299 A16 1.92551 0.00000 -0.00001 0.00000 -0.00001 1.92550 A17 1.91883 0.00000 -0.00002 0.00005 0.00003 1.91886 A18 1.91879 0.00000 -0.00001 0.00006 0.00005 1.91884 A19 1.90296 -0.00001 -0.00001 -0.00006 -0.00007 1.90289 A20 1.89989 0.00000 0.00000 -0.00004 -0.00003 1.89986 A21 1.89003 -0.00002 0.00001 -0.00009 -0.00009 1.88995 A22 1.92483 0.00000 0.00000 -0.00001 0.00000 1.92483 A23 1.92398 0.00002 -0.00001 0.00015 0.00014 1.92412 A24 1.92152 0.00001 0.00000 0.00005 0.00005 1.92157 A25 1.90292 0.00000 0.00002 -0.00002 0.00000 1.90291 A26 1.89990 0.00000 0.00000 -0.00003 -0.00003 1.89987 A27 1.88995 0.00001 -0.00001 0.00005 0.00003 1.88998 A28 1.92472 0.00000 -0.00001 0.00006 0.00005 1.92477 A29 1.92416 0.00000 0.00001 -0.00005 -0.00005 1.92412 A30 1.92156 0.00000 -0.00001 0.00001 0.00000 1.92156 A31 3.12424 -0.00002 -0.00003 -0.00022 -0.00025 3.12399 A32 3.15169 -0.00001 0.00002 -0.00025 -0.00023 3.15146 D1 1.02269 0.00000 -0.00005 0.00000 -0.00006 1.02263 D2 -1.02272 0.00000 -0.00003 0.00002 -0.00001 -1.02274 D3 3.14146 0.00001 -0.00001 0.00007 0.00006 3.14152 D4 3.10832 -0.00001 -0.00006 -0.00007 -0.00013 3.10819 D5 1.06291 0.00000 -0.00003 -0.00006 -0.00009 1.06282 D6 -1.05609 0.00000 -0.00001 0.00000 -0.00001 -1.05611 D7 -1.06288 -0.00001 -0.00005 -0.00006 -0.00011 -1.06299 D8 -3.10829 0.00000 -0.00003 -0.00004 -0.00007 -3.10836 D9 1.05589 0.00000 -0.00001 0.00001 0.00001 1.05590 D10 -1.05233 0.00000 0.00000 0.00030 0.00030 -1.05202 D11 1.05174 0.00000 0.00000 0.00024 0.00024 1.05197 D12 3.14130 0.00000 0.00000 0.00026 0.00026 3.14156 D13 3.13874 0.00000 0.00002 0.00022 0.00024 3.13898 D14 -1.04038 -0.00001 0.00002 0.00016 0.00018 -1.04020 D15 1.04918 0.00000 0.00002 0.00018 0.00020 1.04938 D16 1.03977 0.00001 0.00003 0.00042 0.00045 1.04022 D17 -3.13935 0.00000 0.00003 0.00036 0.00039 -3.13896 D18 -1.04979 0.00001 0.00003 0.00038 0.00041 -1.04938 D19 1.06510 0.00000 -0.00011 0.00007 -0.00004 1.06506 D20 -1.03547 0.00000 -0.00011 0.00013 0.00002 -1.03545 D21 -3.12442 0.00000 -0.00012 0.00015 0.00003 -3.12438 D22 3.13420 0.00000 -0.00012 0.00015 0.00003 3.13424 D23 1.03364 0.00000 -0.00012 0.00022 0.00010 1.03373 D24 -1.05531 0.00000 -0.00013 0.00023 0.00011 -1.05520 D25 -1.05156 -0.00001 -0.00013 -0.00003 -0.00017 -1.05173 D26 3.13106 0.00000 -0.00014 0.00004 -0.00010 3.13096 D27 1.04211 0.00000 -0.00015 0.00005 -0.00009 1.04202 D28 -1.06558 0.00000 0.00013 0.00050 0.00063 -1.06495 D29 1.03483 0.00000 0.00014 0.00053 0.00067 1.03550 D30 3.12378 0.00000 0.00012 0.00055 0.00067 3.12445 D31 -3.13466 -0.00001 0.00012 0.00036 0.00048 -3.13418 D32 -1.03425 0.00000 0.00013 0.00040 0.00052 -1.03372 D33 1.05470 0.00000 0.00011 0.00041 0.00052 1.05522 D34 1.05107 0.00001 0.00013 0.00061 0.00074 1.05180 D35 -3.13171 0.00001 0.00013 0.00065 0.00078 -3.13093 D36 -1.04276 0.00001 0.00011 0.00066 0.00078 -1.04198 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.513057D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5139 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5138 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0935 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,17) 1.4599 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.959 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.0963 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.0969 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.5081 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.5046 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.6499 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7667 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.77 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.7149 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7421 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.3656 -DE/DX = 0.0 ! ! A12 A(4,2,17) 110.3745 -DE/DX = 0.0 ! ! A13 A(1,5,6) 109.0686 -DE/DX = 0.0 ! ! A14 A(1,5,7) 109.0735 -DE/DX = 0.0 ! ! A15 A(1,5,8) 108.459 -DE/DX = 0.0 ! ! A16 A(6,5,7) 110.3235 -DE/DX = 0.0 ! ! A17 A(6,5,8) 109.941 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.9384 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.0317 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.8559 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.291 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.2848 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2358 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0952 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.0292 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.8565 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.2863 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.2785 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.2465 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.0974 -DE/DX = 0.0 ! ! A31 L(2,17,18,10,-1) 179.0056 -DE/DX = 0.0 ! ! A32 L(2,17,18,10,-2) 180.5786 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 58.5957 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -58.5978 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) 179.9924 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.0936 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) 60.9002 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) -60.5097 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -60.8984 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -178.0918 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) 60.4983 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -60.2939 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 60.2601 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 179.983 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 179.8365 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -59.6095 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 60.1135 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) 59.5744 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) -179.8716 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) -60.1487 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 61.0255 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -59.3281 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -179.0158 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) 179.5767 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) 59.223 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) -60.4647 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -60.2499 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 179.3965 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) 59.7088 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) -61.0533 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 59.2914 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) 178.9794 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) -179.6027 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -59.2579 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 60.43 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) 60.2217 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) -179.4335 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) -59.7456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.344320 -0.689774 1.034405 2 6 0 -0.251854 -1.207837 0.102548 3 1 0 -0.695431 -1.345805 -0.887386 4 1 0 0.074920 -2.180798 0.479848 5 6 0 -2.465495 -1.703435 1.046997 6 1 0 -2.856180 -1.815072 0.035147 7 1 0 -2.080378 -2.656196 1.411525 8 1 0 -3.250412 -1.341518 1.710626 9 6 0 -0.796919 -0.523975 2.436090 10 1 0 0.015226 0.202269 2.416794 11 1 0 -0.432481 -1.489380 2.788592 12 1 0 -1.603173 -0.170831 3.078571 13 6 0 -1.869370 0.638404 0.532551 14 1 0 -1.053821 1.360975 0.519930 15 1 0 -2.269200 0.502172 -0.472783 16 1 0 -2.657776 0.971338 1.207152 17 6 0 0.877604 -0.285699 0.029161 18 7 0 1.763695 0.461067 -0.014594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526509 0.000000 3 H 2.131833 1.093510 0.000000 4 H 2.131884 1.093522 1.777634 0.000000 5 C 1.511522 2.457195 2.646292 2.646364 0.000000 6 H 2.133197 2.675031 2.395853 2.987116 1.090384 7 H 2.133264 2.674821 2.986669 2.395691 1.090390 8 H 2.124907 3.405163 3.643846 3.643768 1.089717 9 C 1.513889 2.492024 3.425083 2.707776 2.470800 10 H 2.134270 2.723135 3.717415 3.071536 3.414971 11 H 2.132602 2.706792 3.688166 2.462887 2.685539 12 H 2.124835 3.429017 4.234781 3.689082 2.686962 13 C 1.513800 2.491960 2.707663 3.425046 2.470673 14 H 2.134162 2.723262 3.071749 3.717502 3.414855 15 H 2.132546 2.706441 2.462451 3.687917 2.685697 16 H 2.124688 3.428909 3.688772 4.234686 2.686453 17 C 2.471991 1.459931 2.106732 2.106851 3.771243 18 N 3.476290 2.619427 3.173933 3.174253 4.868068 6 7 8 9 10 6 H 0.000000 7 H 1.789908 0.000000 8 H 1.785189 1.785167 0.000000 9 C 3.416433 2.691351 2.685945 0.000000 10 H 4.241094 3.684148 3.680535 1.089670 0.000000 11 H 3.682641 2.444041 3.020697 1.090449 1.788952 12 H 3.679127 3.030479 2.440323 1.089742 1.787839 13 C 2.690864 3.416359 2.686117 2.474820 2.700423 14 H 3.683855 4.241041 3.680521 2.700131 2.466487 15 H 2.443800 3.682602 3.021464 3.417913 3.695700 16 H 3.029363 3.678880 2.440083 2.684965 3.033091 17 C 4.034868 4.034829 4.580676 2.941787 2.585073 18 N 5.150391 5.150538 5.600622 3.678710 3.005956 11 12 13 14 15 11 H 0.000000 12 H 1.786947 0.000000 13 C 3.417869 2.684760 0.000000 14 H 3.695594 3.032304 1.089674 0.000000 15 H 4.239856 3.675410 1.090468 1.788901 0.000000 16 H 3.675326 2.432888 1.089732 1.787949 1.786978 17 C 3.283235 3.932728 2.941637 2.585109 3.282538 18 N 4.060208 4.615492 3.678312 3.005653 4.059048 16 17 18 16 H 0.000000 17 C 3.932774 0.000000 18 N 4.615457 1.159625 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.666980 0.018570 -0.000023 2 6 0 0.468301 -1.001903 0.001119 3 1 0 0.353852 -1.629363 -0.887114 4 1 0 0.353648 -1.627693 0.890519 5 6 0 -1.974814 -0.739234 0.000492 6 1 0 -2.026863 -1.360550 -0.894043 7 1 0 -2.026961 -1.359345 0.895865 8 1 0 -2.791575 -0.017857 -0.000011 9 6 0 -0.586048 0.888108 1.236591 10 1 0 0.362295 1.424770 1.232172 11 1 0 -0.656529 0.252322 2.119704 12 1 0 -1.417613 1.592067 1.214711 13 6 0 -0.585739 0.885657 -1.238228 14 1 0 0.362401 1.422689 -1.234314 15 1 0 -0.655333 0.248091 -2.120150 16 1 0 -1.417707 1.589180 -1.218176 17 6 0 1.776730 -0.354283 0.000527 18 7 0 2.805523 0.180803 -0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766376 1.7564865 1.7397451 ********************************************************************** 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 -14.51516 -10.47140 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66919 -0.65225 -0.61721 -0.60856 Alpha occ. eigenvalues -- -0.60033 -0.59333 -0.59177 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14119 -0.12381 -0.08298 -0.07807 Alpha virt. eigenvalues -- -0.07107 -0.06114 -0.04149 -0.03693 -0.03556 Alpha virt. eigenvalues -- -0.02095 -0.02024 -0.01672 0.00410 0.01290 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03895 0.17188 0.27895 Alpha virt. eigenvalues -- 0.27956 0.28844 0.29391 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39361 0.41893 0.44264 0.47143 0.49046 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57858 0.58817 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63649 0.64203 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68246 0.69545 0.71480 0.72654 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77623 0.77823 0.80149 Alpha virt. eigenvalues -- 0.81856 0.82389 0.99770 1.02748 1.09798 Alpha virt. eigenvalues -- 1.24651 1.25277 1.26101 1.26316 1.29062 Alpha virt. eigenvalues -- 1.30683 1.34489 1.37106 1.45175 1.52357 Alpha virt. eigenvalues -- 1.55024 1.59998 1.60940 1.61387 1.63368 Alpha virt. eigenvalues -- 1.65757 1.66703 1.68699 1.68956 1.76404 Alpha virt. eigenvalues -- 1.77184 1.81553 1.82006 1.82652 1.83828 Alpha virt. eigenvalues -- 1.86020 1.86802 1.89079 1.89093 1.90519 Alpha virt. eigenvalues -- 1.90883 1.92033 1.94654 1.97163 2.07530 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16824 2.20415 2.21349 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40796 2.43286 2.43654 Alpha virt. eigenvalues -- 2.45537 2.46558 2.47905 2.49434 2.53348 Alpha virt. eigenvalues -- 2.61612 2.65557 2.67045 2.67450 2.71160 Alpha virt. eigenvalues -- 2.71241 2.73171 2.76830 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03124 3.03349 3.15000 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23271 3.29897 Alpha virt. eigenvalues -- 3.31097 3.90477 3.97325 4.09728 4.30696 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853219 0.221226 -0.031024 -0.031019 0.234972 -0.028733 2 C 0.221226 5.056444 0.386261 0.386233 -0.045889 -0.003102 3 H -0.031024 0.386261 0.471638 -0.020924 -0.002243 0.003454 4 H -0.031019 0.386233 -0.020924 0.471640 -0.002248 -0.000470 5 C 0.234972 -0.045889 -0.002243 -0.002248 4.926312 0.389364 6 H -0.028733 -0.003102 0.003454 -0.000470 0.389364 0.495960 7 H -0.028728 -0.003099 -0.000471 0.003455 0.389359 -0.023095 8 H -0.028047 0.003616 -0.000018 -0.000018 0.391928 -0.022244 9 C 0.229825 -0.042348 0.003578 -0.002916 -0.043504 0.003738 10 H -0.027979 -0.006127 0.000103 -0.000257 0.003515 -0.000174 11 H -0.029742 -0.001307 0.000016 0.003119 -0.002724 0.000011 12 H -0.028144 0.003877 -0.000144 -0.000047 -0.002942 0.000032 13 C 0.229817 -0.042352 -0.002919 0.003579 -0.043516 -0.002930 14 H -0.027986 -0.006127 -0.000256 0.000103 0.003516 0.000025 15 H -0.029745 -0.001306 0.003122 0.000016 -0.002729 0.003106 16 H -0.028155 0.003878 -0.000047 -0.000144 -0.002940 -0.000406 17 C -0.037543 0.258827 -0.029270 -0.029242 0.004183 0.000126 18 N -0.001095 -0.080153 -0.000377 -0.000372 -0.000043 0.000001 7 8 9 10 11 12 1 N -0.028728 -0.028047 0.229825 -0.027979 -0.029742 -0.028144 2 C -0.003099 0.003616 -0.042348 -0.006127 -0.001307 0.003877 3 H -0.000471 -0.000018 0.003578 0.000103 0.000016 -0.000144 4 H 0.003455 -0.000018 -0.002916 -0.000257 0.003119 -0.000047 5 C 0.389359 0.391928 -0.043504 0.003515 -0.002724 -0.002942 6 H -0.023095 -0.022244 0.003738 -0.000174 0.000011 0.000032 7 H 0.495961 -0.022246 -0.002931 0.000025 0.003105 -0.000404 8 H -0.022246 0.488275 -0.003010 -0.000007 -0.000379 0.002967 9 C -0.002931 -0.003010 4.953248 0.387883 0.388590 0.389947 10 H 0.000025 -0.000007 0.387883 0.469171 -0.021640 -0.020531 11 H 0.003105 -0.000379 0.388590 -0.021640 0.497744 -0.022775 12 H -0.000404 0.002967 0.389947 -0.020531 -0.022775 0.490774 13 C 0.003738 -0.003014 -0.044244 -0.002686 0.003663 -0.003281 14 H -0.000174 -0.000007 -0.002685 0.002663 0.000029 -0.000364 15 H 0.000011 -0.000378 0.003663 0.000029 -0.000188 0.000030 16 H 0.000032 0.002968 -0.003284 -0.000363 0.000030 0.003272 17 C 0.000127 -0.000216 -0.005730 0.009685 -0.001204 0.000176 18 N 0.000001 0.000000 -0.001584 0.002226 -0.000019 0.000025 13 14 15 16 17 18 1 N 0.229817 -0.027986 -0.029745 -0.028155 -0.037543 -0.001095 2 C -0.042352 -0.006127 -0.001306 0.003878 0.258827 -0.080153 3 H -0.002919 -0.000256 0.003122 -0.000047 -0.029270 -0.000377 4 H 0.003579 0.000103 0.000016 -0.000144 -0.029242 -0.000372 5 C -0.043516 0.003516 -0.002729 -0.002940 0.004183 -0.000043 6 H -0.002930 0.000025 0.003106 -0.000406 0.000126 0.000001 7 H 0.003738 -0.000174 0.000011 0.000032 0.000127 0.000001 8 H -0.003014 -0.000007 -0.000378 0.002968 -0.000216 0.000000 9 C -0.044244 -0.002685 0.003663 -0.003284 -0.005730 -0.001584 10 H -0.002686 0.002663 0.000029 -0.000363 0.009685 0.002226 11 H 0.003663 0.000029 -0.000188 0.000030 -0.001204 -0.000019 12 H -0.003281 -0.000364 0.000030 0.003272 0.000176 0.000025 13 C 4.953247 0.387885 0.388592 0.389953 -0.005725 -0.001584 14 H 0.387885 0.469178 -0.021645 -0.020522 0.009682 0.002227 15 H 0.388592 -0.021645 0.497757 -0.022774 -0.001207 -0.000019 16 H 0.389953 -0.020522 -0.022774 0.490781 0.000177 0.000025 17 C -0.005725 0.009682 -0.001207 0.000177 4.680728 0.792288 18 N -0.001584 0.002227 -0.000019 0.000025 0.792288 6.682925 Mulliken charges: 1 1 N -0.411118 2 C -0.088553 3 H 0.219520 4 H 0.219513 5 C -0.194369 6 H 0.185336 7 H 0.185334 8 H 0.189830 9 C -0.208238 10 H 0.204463 11 H 0.183670 12 H 0.187531 13 C -0.208224 14 H 0.204457 15 H 0.183665 16 H 0.187519 17 C 0.354137 18 N -0.394472 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411118 2 C 0.350480 5 C 0.366132 9 C 0.367426 13 C 0.367416 17 C 0.354137 18 N -0.394472 Electronic spatial extent (au): = 802.1831 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6746 Y= -1.0108 Z= 0.0013 Tot= 5.7639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9028 YY= -33.6706 ZZ= -34.6164 XY= -1.8533 XZ= 0.0021 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7260 ZZ= 1.7802 XY= -1.8533 XZ= 0.0021 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0459 YYY= -1.2365 ZZZ= -0.0028 XYY= -5.5343 XXY= -5.1564 XXZ= 0.0066 XZZ= -5.7457 YZZ= 0.9983 YYZ= 0.0052 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1875 YYYY= -189.5951 ZZZZ= -178.0651 XXXY= -9.8120 XXXZ= 0.0172 YYYX= -3.0974 YYYZ= 0.0183 ZZZX= -0.0047 ZZZY= -0.0096 XXYY= -126.8863 XXZZ= -134.7279 YYZZ= -55.9424 XXYZ= -0.0077 YYXZ= 0.0013 ZZXY= -0.0622 N-N= 3.159080832900D+02 E-N=-1.330075009928D+03 KE= 3.033942911533D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|ACC2 12|10-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||opt_CN_Cat||1,1|N,-1.3443203678,-0.6897744064,1.03440458 72|C,-0.2518537584,-1.2078370273,0.1025478378|H,-0.6954309068,-1.34580 53505,-0.8873855776|H,0.0749203273,-2.1807983361,0.4798478966|C,-2.465 4947885,-1.7034350649,1.0469966009|H,-2.8561795772,-1.8150723361,0.035 1473866|H,-2.0803781934,-2.6561962221,1.4115247128|H,-3.2504122481,-1. 3415177184,1.7106257894|C,-0.7969192575,-0.5239748949,2.4360900534|H,0 .0152256762,0.202268601,2.4167943961|H,-0.4324811629,-1.4893801312,2.7 885916922|H,-1.603173427,-0.1708314384,3.0785707923|C,-1.8693696466,0. 6384035642,0.5325512168|H,-1.0538210262,1.3609751907,0.5199295388|H,-2 .2691996803,0.5021720089,-0.4727834737|H,-2.657775875,0.9713379401,1.2 071518493|C,0.877603567,-0.2856985051,0.0291606873|N,1.7636951252,0.46 10666165,-0.0145944463||Version=EM64W-G09RevD.01|State=1-A|HF=-306.393 7638|RMSD=1.691e-009|RMSF=2.139e-005|Dipole=-1.9773422,-0.984319,0.513 4926|Quadrupole=-2.2689507,0.7398603,1.5290904,-2.2720937,0.6374271,0. 9245732|PG=C01 [X(C5H11N2)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 9 minutes 22.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 16:53:56 2015.