Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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 21-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3 )3(CH2OH)]+_opt_dgp12.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; ------------------------------ [N(CH3)3(CH2OH)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.6623 -1.77933 -0.70776 C -0.2876 -2.80812 -0.26034 H 0.17367 -3.41755 0.48884 H -1.15762 -2.33678 0.14753 H -0.57005 -3.41878 -1.09233 C 1.85705 -2.4261 -1.26915 H 1.57443 -3.03663 -2.10118 H 2.5483 -1.67711 -1.59487 H 2.31808 -3.03534 -0.52003 C 1.05034 -0.94037 0.43525 H 0.9785 -1.33264 1.13024 H 1.51056 -1.54921 1.18482 C 0.0297 -0.94262 -1.73764 H -0.84008 -0.47149 -1.32971 H 0.7213 -0.19392 -2.06327 H -0.25257 -1.55343 -2.56958 O 1.97439 0.06042 0. H 1.63114 -0.01731 -0.89316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.0703 estimate D2E/DX2 ! ! R6 R(2,4) 1.0703 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 0.8013 estimate D2E/DX2 ! ! R12 R(10,12) 1.0697 estimate D2E/DX2 ! ! R13 R(10,17) 1.43 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4819 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4819 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4817 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.4289 estimate D2E/DX2 ! ! A6 A(10,1,13) 109.4817 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4557 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4557 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.5331 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4558 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4558 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 111.799 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4865 estimate D2E/DX2 ! ! A21 A(1,10,17) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 32.0254 estimate D2E/DX2 ! ! A23 A(11,10,17) 131.6476 estimate D2E/DX2 ! ! A24 A(12,10,17) 109.4867 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A31 A(10,17,18) 89.74 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.991 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -179.9522 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -59.9806 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0284 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0284 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 179.9522 estimate D2E/DX2 ! ! D8 D(13,1,2,4) -59.991 estimate D2E/DX2 ! ! D9 D(13,1,2,5) 59.9806 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9935 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9935 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0065 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -179.9936 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -59.9936 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0064 estimate D2E/DX2 ! ! D16 D(13,1,6,7) -60.0002 estimate D2E/DX2 ! ! D17 D(13,1,6,8) 59.9998 estimate D2E/DX2 ! ! D18 D(13,1,6,9) 179.9998 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 25.7699 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 59.9716 estimate D2E/DX2 ! ! D21 D(2,1,10,17) 180.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -94.2496 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0478 estimate D2E/DX2 ! ! D24 D(6,1,10,17) 59.9805 estimate D2E/DX2 ! ! D25 D(13,1,10,11) 145.7894 estimate D2E/DX2 ! ! D26 D(13,1,10,12) 179.9911 estimate D2E/DX2 ! ! D27 D(13,1,10,17) -59.9805 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 60.0065 estimate D2E/DX2 ! ! D29 D(2,1,13,15) -179.9935 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -59.9935 estimate D2E/DX2 ! ! D31 D(6,1,13,14) -179.9998 estimate D2E/DX2 ! ! D32 D(6,1,13,15) -59.9998 estimate D2E/DX2 ! ! D33 D(6,1,13,16) 60.0002 estimate D2E/DX2 ! ! D34 D(10,1,13,14) -60.0064 estimate D2E/DX2 ! ! D35 D(10,1,13,15) 59.9936 estimate D2E/DX2 ! ! D36 D(10,1,13,16) 179.9936 estimate D2E/DX2 ! ! D37 D(1,10,17,18) 23.8179 estimate D2E/DX2 ! ! D38 D(11,10,17,18) 171.12 estimate D2E/DX2 ! ! D39 D(12,10,17,18) 143.8462 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.662300 -1.779328 -0.707764 2 6 0 -0.287599 -2.808116 -0.260342 3 1 0 0.173666 -3.417548 0.488842 4 1 0 -1.157619 -2.336784 0.147531 5 1 0 -0.570050 -3.418785 -1.092328 6 6 0 1.857052 -2.426100 -1.269150 7 1 0 1.574430 -3.036629 -2.101181 8 1 0 2.548299 -1.677113 -1.594869 9 1 0 2.318076 -3.035336 -0.520028 10 6 0 1.050341 -0.940371 0.435247 11 1 0 0.978502 -1.332639 1.130236 12 1 0 1.510564 -1.549207 1.184823 13 6 0 0.029704 -0.942622 -1.737640 14 1 0 -0.840076 -0.471486 -1.329706 15 1 0 0.721301 -0.193920 -2.063270 16 1 0 -0.252575 -1.553431 -2.569583 17 8 0 1.974392 0.060423 0.000000 18 1 0 1.631140 -0.017307 -0.893160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086719 1.070257 0.000000 4 H 2.086719 1.070257 1.748390 0.000000 5 H 2.086719 1.069998 1.747345 1.747345 0.000000 6 C 1.470000 2.400658 2.628173 3.332148 2.628215 7 H 2.086719 2.628318 2.969083 3.607018 2.400545 8 H 2.086719 3.332034 3.606917 4.147886 3.606947 9 H 2.086719 2.628423 2.400500 3.607502 2.969147 10 C 1.470000 2.400500 2.628277 2.628277 3.331919 11 H 1.917748 2.390345 2.325079 2.556761 3.419036 12 H 2.086718 2.628068 2.400496 2.969083 3.606895 13 C 1.470000 2.400658 3.332148 2.628173 2.628215 14 H 2.086719 2.628423 3.607502 2.400500 2.969147 15 H 2.086719 3.332034 4.147886 3.606917 3.606947 16 H 2.086719 2.628318 3.607018 2.969083 2.400545 17 O 2.367953 3.662362 3.946881 3.946881 4.446600 18 H 2.019341 3.445378 3.949152 3.773618 4.056471 6 7 8 9 10 6 C 0.000000 7 H 1.069998 0.000000 8 H 1.069998 1.747300 0.000000 9 H 1.069998 1.747300 1.747300 0.000000 10 C 2.400655 3.332032 2.628316 2.628419 0.000000 11 H 2.779309 3.701454 3.163720 2.723419 0.801277 12 H 2.628874 3.607537 2.969839 2.401494 1.069744 13 C 2.399873 2.627395 2.627391 3.331468 2.400655 14 H 3.331468 3.606240 3.606235 4.147630 2.628419 15 H 2.627391 2.968208 2.399413 3.606235 2.628316 16 H 2.627395 2.399421 2.968208 3.606240 3.332032 17 O 2.794156 3.763863 2.427346 3.157891 1.430000 18 H 2.448405 3.252512 2.022012 3.117629 1.718732 11 12 13 14 15 11 H 0.000000 12 H 0.577037 0.000000 13 C 3.045824 3.331919 0.000000 14 H 3.178069 3.606917 1.069998 0.000000 15 H 3.400193 3.606917 1.069998 1.747300 0.000000 16 H 3.905503 4.147800 1.069998 1.747300 1.747300 17 O 2.051793 2.051793 2.794156 3.157891 2.427346 18 H 2.500033 2.584429 2.033212 2.550246 1.492700 16 17 18 16 H 0.000000 17 O 3.763863 0.000000 18 H 2.952702 0.960000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.364695 0.007034 -0.010806 2 6 0 1.591836 -0.647914 -0.486272 3 1 0 1.604714 -1.665172 -0.153900 4 1 0 1.619061 -0.620544 -1.555832 5 1 0 2.444931 -0.134239 -0.094784 6 6 0 0.327265 -0.029222 1.458270 7 1 0 1.180363 0.484588 1.849576 8 1 0 -0.565956 0.447645 1.804172 9 1 0 0.340146 -1.046291 1.790388 10 6 0 -0.807317 -0.698670 -0.548645 11 1 0 -0.642840 -1.465107 -0.714675 12 1 0 -0.794405 -1.715797 -0.217529 13 6 0 0.346960 1.404653 -0.466049 14 1 0 0.374183 1.431834 -1.535356 15 1 0 -0.546266 1.881246 -0.119778 16 1 0 1.200053 1.918193 -0.074380 17 8 0 -2.001067 -0.061544 -0.086118 18 1 0 -1.510776 0.753673 0.042866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8375668 2.8867348 2.8166166 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 294.9219385850 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= 150 RedAO= T EigKep= 3.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -288.985007849 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0036 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34969 -14.66872 -10.45463 -10.42873 -10.42296 Alpha occ. eigenvalues -- -10.41319 -1.28049 -1.20056 -1.11781 -0.95694 Alpha occ. eigenvalues -- -0.95142 -0.87795 -0.77627 -0.72306 -0.71948 Alpha occ. eigenvalues -- -0.70493 -0.64080 -0.63078 -0.62109 -0.60504 Alpha occ. eigenvalues -- -0.59717 -0.59445 -0.57077 -0.53987 -0.39822 Alpha virt. eigenvalues -- -0.14293 -0.10801 -0.10045 -0.07443 -0.06298 Alpha virt. eigenvalues -- -0.05490 -0.04441 -0.03613 -0.02344 -0.01359 Alpha virt. eigenvalues -- -0.00512 -0.00114 0.01105 0.02340 0.03478 Alpha virt. eigenvalues -- 0.09901 0.12823 0.26376 0.28263 0.28808 Alpha virt. eigenvalues -- 0.29827 0.34370 0.36404 0.40081 0.44490 Alpha virt. eigenvalues -- 0.45488 0.50305 0.52097 0.56043 0.57714 Alpha virt. eigenvalues -- 0.58944 0.61252 0.62018 0.63343 0.65914 Alpha virt. eigenvalues -- 0.67519 0.69427 0.70671 0.71962 0.72485 Alpha virt. eigenvalues -- 0.73947 0.74978 0.78145 0.78903 0.86100 Alpha virt. eigenvalues -- 0.88934 0.93622 0.98115 1.05206 1.05492 Alpha virt. eigenvalues -- 1.15998 1.22033 1.26109 1.28223 1.29733 Alpha virt. eigenvalues -- 1.35834 1.41538 1.48387 1.55694 1.56411 Alpha virt. eigenvalues -- 1.61019 1.62190 1.64566 1.66814 1.68932 Alpha virt. eigenvalues -- 1.70461 1.73255 1.75802 1.82130 1.82264 Alpha virt. eigenvalues -- 1.83234 1.84041 1.88647 1.90901 1.91508 Alpha virt. eigenvalues -- 1.92604 1.92981 1.95401 1.96771 1.99508 Alpha virt. eigenvalues -- 2.07610 2.14498 2.15418 2.20387 2.22158 Alpha virt. eigenvalues -- 2.27183 2.34052 2.40918 2.42911 2.44366 Alpha virt. eigenvalues -- 2.45449 2.47511 2.48383 2.51033 2.55025 Alpha virt. eigenvalues -- 2.56924 2.59330 2.68327 2.70691 2.71716 Alpha virt. eigenvalues -- 2.73674 2.77773 2.80601 2.82084 2.90239 Alpha virt. eigenvalues -- 2.98192 3.03044 3.05626 3.08279 3.08870 Alpha virt. eigenvalues -- 3.22779 3.24490 3.25166 3.26975 3.33949 Alpha virt. eigenvalues -- 3.35478 3.40862 3.87792 4.09869 4.18937 Alpha virt. eigenvalues -- 4.30527 4.33429 4.37939 4.48075 5.36421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.807290 0.230921 -0.028129 -0.030594 -0.027997 0.215699 2 C 0.230921 4.937724 0.391867 0.391578 0.391555 -0.046105 3 H -0.028129 0.391867 0.512126 -0.025460 -0.023591 -0.007967 4 H -0.030594 0.391578 -0.025460 0.476217 -0.021113 0.005567 5 H -0.027997 0.391555 -0.023591 -0.021113 0.489155 -0.001147 6 C 0.215699 -0.046105 -0.007967 0.005567 -0.001147 5.018587 7 H -0.028884 -0.004412 -0.000138 -0.000051 0.002530 0.381976 8 H -0.031646 0.004684 -0.000073 -0.000199 0.000108 0.398040 9 H -0.028002 -0.003529 0.003997 -0.000011 -0.000562 0.391191 10 C 0.317638 -0.037399 -0.007020 0.002549 0.003536 -0.072146 11 H -0.071207 0.006311 -0.004772 0.005034 0.000841 0.023445 12 H 0.023360 -0.004642 0.011138 -0.003373 -0.000873 -0.035005 13 C 0.243735 -0.039312 0.005260 -0.005578 -0.005540 -0.067279 14 H -0.026282 -0.003982 -0.000083 0.003858 -0.000269 0.005365 15 H -0.035197 0.004447 -0.000242 0.000033 -0.000005 -0.004224 16 H -0.029391 -0.004675 0.000001 -0.000406 0.003805 -0.002230 17 O -0.045807 0.002073 -0.000042 0.000030 -0.000083 0.005790 18 H -0.007911 0.001343 -0.000018 -0.000034 -0.000023 -0.001848 7 8 9 10 11 12 1 N -0.028884 -0.031646 -0.028002 0.317638 -0.071207 0.023360 2 C -0.004412 0.004684 -0.003529 -0.037399 0.006311 -0.004642 3 H -0.000138 -0.000073 0.003997 -0.007020 -0.004772 0.011138 4 H -0.000051 -0.000199 -0.000011 0.002549 0.005034 -0.003373 5 H 0.002530 0.000108 -0.000562 0.003536 0.000841 -0.000873 6 C 0.381976 0.398040 0.391191 -0.072146 0.023445 -0.035005 7 H 0.510232 -0.023902 -0.022567 0.006810 -0.001122 0.001090 8 H -0.023902 0.487904 -0.021959 -0.011064 0.001929 -0.004225 9 H -0.022567 -0.021959 0.496499 -0.001975 -0.002324 0.007436 10 C 0.006810 -0.011064 -0.001975 4.815155 0.395952 0.099849 11 H -0.001122 0.001929 -0.002324 0.395952 0.942667 -0.236721 12 H 0.001090 -0.004225 0.007436 0.099849 -0.236721 0.941498 13 C -0.002097 -0.005671 0.004785 -0.057024 -0.010384 0.010007 14 H -0.000066 0.000230 -0.000250 0.004611 0.002346 -0.001030 15 H -0.000085 0.001204 0.000036 -0.007163 -0.001031 0.000489 16 H 0.002127 -0.000474 0.000113 0.005010 0.000247 -0.000295 17 O 0.000189 0.013303 -0.001348 0.223381 -0.032754 -0.030990 18 H -0.000506 0.004016 0.000065 -0.050910 0.008690 0.001147 13 14 15 16 17 18 1 N 0.243735 -0.026282 -0.035197 -0.029391 -0.045807 -0.007911 2 C -0.039312 -0.003982 0.004447 -0.004675 0.002073 0.001343 3 H 0.005260 -0.000083 -0.000242 0.000001 -0.000042 -0.000018 4 H -0.005578 0.003858 0.000033 -0.000406 0.000030 -0.000034 5 H -0.005540 -0.000269 -0.000005 0.003805 -0.000083 -0.000023 6 C -0.067279 0.005365 -0.004224 -0.002230 0.005790 -0.001848 7 H -0.002097 -0.000066 -0.000085 0.002127 0.000189 -0.000506 8 H -0.005671 0.000230 0.001204 -0.000474 0.013303 0.004016 9 H 0.004785 -0.000250 0.000036 0.000113 -0.001348 0.000065 10 C -0.057024 0.004611 -0.007163 0.005010 0.223381 -0.050910 11 H -0.010384 0.002346 -0.001031 0.000247 -0.032754 0.008690 12 H 0.010007 -0.001030 0.000489 -0.000295 -0.030990 0.001147 13 C 4.988898 0.382275 0.389392 0.388141 -0.009710 0.012850 14 H 0.382275 0.465323 -0.021515 -0.020791 -0.000702 -0.001385 15 H 0.389392 -0.021515 0.488490 -0.020104 -0.005559 0.021403 16 H 0.388141 -0.020791 -0.020104 0.485328 0.000368 -0.000924 17 O -0.009710 -0.000702 -0.005559 0.000368 8.076388 0.293433 18 H 0.012850 -0.001385 0.021403 -0.000924 0.293433 0.406336 Mulliken charges: 1 1 N -0.447597 2 C -0.218448 3 H 0.173147 4 H 0.201955 5 H 0.189674 6 C -0.207708 7 H 0.178875 8 H 0.187795 9 H 0.178406 10 C 0.370212 11 H -0.027145 12 H 0.221138 13 C -0.222748 14 H 0.212347 15 H 0.189630 16 H 0.194150 17 O -0.487959 18 H 0.314277 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.447597 2 C 0.346328 6 C 0.337368 10 C 0.564204 13 C 0.373379 17 O -0.173682 Electronic spatial extent (au): = 574.4685 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6978 Y= -0.2350 Z= 0.6592 Tot= 3.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2095 YY= -25.3779 ZZ= -33.7500 XY= -0.3581 XZ= -1.3465 YZ= 0.3390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7637 YY= 6.0679 ZZ= -2.3042 XY= -0.3581 XZ= -1.3465 YZ= 0.3390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6291 YYY= -4.6736 ZZZ= 5.3920 XYY= -3.9400 XXY= 0.9333 XXZ= 0.0749 XZZ= 3.3089 YZZ= 1.6268 YYZ= -3.3828 XYZ= -0.8119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.7941 YYYY= -155.9161 ZZZZ= -165.5114 XXXY= -4.2582 XXXZ= -4.1030 YYYX= 5.6679 YYYZ= 1.1657 ZZZX= -5.2238 ZZZY= -4.1641 XXYY= -73.8335 XXZZ= -83.3962 YYZZ= -57.8401 XXYZ= 5.7014 YYXZ= 1.4734 ZZXY= -0.9505 N-N= 2.949219385850D+02 E-N=-1.251034238601D+03 KE= 2.879578279690D+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 0.010370674 -0.016040270 0.018025614 2 6 -0.011019925 -0.004352913 0.003249630 3 1 0.007226957 -0.009716298 0.010156642 4 1 -0.010877839 0.007448773 0.005696027 5 1 -0.002412336 -0.009175938 -0.010905304 6 6 0.009800389 -0.011413602 -0.016204610 7 1 -0.002598635 -0.008834715 -0.012834644 8 1 0.010230738 0.007929932 -0.003063487 9 1 0.005558712 -0.007827901 0.010157736 10 6 0.046922291 0.250014084 -0.433587489 11 1 -0.384745548 -0.066608578 0.423721516 12 1 0.340455639 -0.157621100 0.014732371 13 6 -0.011998150 0.004681780 -0.003138002 14 1 -0.010611003 0.007442563 0.006929430 15 1 0.004295998 0.009916265 -0.012867974 16 1 -0.001078823 -0.008631866 -0.011566211 17 8 -0.020436176 -0.022241317 0.021261205 18 1 0.020917036 0.035031103 -0.009762451 ------------------------------------------------------------------- Cartesian Forces: Max 0.433587489 RMS 0.116452856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.434618701 RMS 0.065142250 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.02956 0.05169 0.05171 0.05176 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06066 0.06067 Eigenvalues --- 0.06491 0.11744 0.14610 0.14618 0.14736 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21465 0.35740 0.35740 0.35740 0.35740 Eigenvalues --- 0.37198 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37262 Eigenvalues --- 0.40989 0.55473 1.10462 RFO step: Lambda=-4.30779862D-01 EMin= 7.65812320D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.04567305 RMS(Int)= 0.00327203 Iteration 2 RMS(Cart)= 0.00255629 RMS(Int)= 0.00043116 Iteration 3 RMS(Cart)= 0.00001360 RMS(Int)= 0.00043098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02459 0.00000 0.01543 0.01543 2.79333 R2 2.77790 0.03593 0.00000 0.02255 0.02255 2.80045 R3 2.77790 0.03556 0.00000 0.02232 0.02232 2.80022 R4 2.77790 0.03044 0.00000 0.01911 0.01911 2.79700 R5 2.02249 0.01576 0.00000 0.00971 0.00971 2.03220 R6 2.02249 0.01429 0.00000 0.00881 0.00881 2.03130 R7 2.02200 0.01435 0.00000 0.00884 0.00884 2.03085 R8 2.02200 0.01571 0.00000 0.00968 0.00968 2.03168 R9 2.02200 0.01309 0.00000 0.00807 0.00807 2.03007 R10 2.02200 0.01396 0.00000 0.00860 0.00860 2.03061 R11 1.51419 0.43462 0.00000 0.14004 0.14004 1.65424 R12 2.02152 0.24650 0.00000 0.15180 0.15180 2.17332 R13 2.70231 0.00576 0.00000 0.00339 0.00339 2.70570 R14 2.02200 0.01455 0.00000 0.00896 0.00896 2.03096 R15 2.02200 0.01363 0.00000 0.00840 0.00840 2.03040 R16 2.02200 0.01420 0.00000 0.00875 0.00875 2.03075 R17 1.81414 -0.00123 0.00000 -0.00062 -0.00062 1.81352 A1 1.91082 -0.00001 0.00000 -0.00028 -0.00027 1.91055 A2 1.91063 -0.00604 0.00000 -0.00554 -0.00554 1.90509 A3 1.91082 -0.00251 0.00000 -0.00295 -0.00295 1.90787 A4 1.91082 0.00697 0.00000 0.00678 0.00677 1.91759 A5 1.90989 -0.00167 0.00000 -0.00106 -0.00108 1.90881 A6 1.91082 0.00325 0.00000 0.00306 0.00304 1.91386 A7 1.91036 0.00001 0.00000 -0.00004 -0.00004 1.91033 A8 1.91036 -0.00150 0.00000 -0.00121 -0.00121 1.90915 A9 1.91063 0.00004 0.00000 0.00002 0.00002 1.91066 A10 1.91171 0.00086 0.00000 0.00073 0.00073 1.91245 A11 1.91036 -0.00073 0.00000 -0.00071 -0.00071 1.90966 A12 1.91036 0.00133 0.00000 0.00120 0.00120 1.91156 A13 1.91063 0.00223 0.00000 0.00192 0.00192 1.91255 A14 1.91063 0.00230 0.00000 0.00193 0.00193 1.91256 A15 1.91063 -0.00185 0.00000 -0.00160 -0.00160 1.90903 A16 1.91063 -0.00144 0.00000 -0.00109 -0.00109 1.90954 A17 1.91063 -0.00028 0.00000 -0.00024 -0.00024 1.91039 A18 1.91063 -0.00097 0.00000 -0.00091 -0.00091 1.90972 A19 1.95126 -0.01732 0.00000 -0.00498 -0.00676 1.94450 A20 1.91090 -0.07222 0.00000 -0.06583 -0.06518 1.84572 A21 1.91063 0.05865 0.00000 0.04404 0.04248 1.95312 A22 0.55895 0.17349 0.00000 0.17284 0.17495 0.73390 A23 2.29768 0.00605 0.00000 0.00953 0.00750 2.30518 A24 1.91090 -0.06843 0.00000 -0.06274 -0.06202 1.84888 A25 1.91063 -0.00240 0.00000 -0.00193 -0.00193 1.90870 A26 1.91063 0.01316 0.00000 0.01108 0.01108 1.92171 A27 1.91063 -0.00402 0.00000 -0.00351 -0.00350 1.90713 A28 1.91063 -0.00333 0.00000 -0.00251 -0.00252 1.90811 A29 1.91063 0.00240 0.00000 0.00190 0.00189 1.91253 A30 1.91063 -0.00581 0.00000 -0.00503 -0.00502 1.90561 A31 1.56626 0.07438 0.00000 0.06229 0.06229 1.62855 D1 1.04704 0.00246 0.00000 0.00232 0.00232 1.04936 D2 -3.14076 0.00259 0.00000 0.00245 0.00245 -3.13830 D3 -1.04686 0.00333 0.00000 0.00319 0.00320 -1.04366 D4 -1.04769 -0.00238 0.00000 -0.00241 -0.00241 -1.05010 D5 1.04769 -0.00225 0.00000 -0.00228 -0.00228 1.04542 D6 3.14159 -0.00151 0.00000 -0.00154 -0.00153 3.14006 D7 3.14076 -0.00112 0.00000 -0.00096 -0.00097 3.13979 D8 -1.04704 -0.00099 0.00000 -0.00083 -0.00083 -1.04787 D9 1.04686 -0.00025 0.00000 -0.00008 -0.00009 1.04677 D10 1.04708 -0.00020 0.00000 -0.00036 -0.00036 1.04672 D11 3.14148 0.00081 0.00000 0.00066 0.00066 -3.14105 D12 -1.04731 -0.00010 0.00000 -0.00026 -0.00026 -1.04757 D13 -3.14148 -0.00333 0.00000 -0.00317 -0.00317 3.13854 D14 -1.04709 -0.00231 0.00000 -0.00215 -0.00214 -1.04923 D15 1.04731 -0.00323 0.00000 -0.00307 -0.00306 1.04425 D16 -1.04720 0.00389 0.00000 0.00407 0.00407 -1.04313 D17 1.04719 0.00491 0.00000 0.00509 0.00509 1.05229 D18 3.14159 0.00399 0.00000 0.00417 0.00417 -3.13743 D19 0.44977 -0.08464 0.00000 -0.08618 -0.08583 0.36394 D20 1.04670 0.08785 0.00000 0.08733 0.08692 1.13362 D21 3.14159 -0.00429 0.00000 -0.00287 -0.00281 3.13878 D22 -1.64497 -0.08521 0.00000 -0.08659 -0.08623 -1.73120 D23 -1.04803 0.08728 0.00000 0.08692 0.08652 -0.96152 D24 1.04686 -0.00486 0.00000 -0.00328 -0.00321 1.04365 D25 2.54451 -0.08943 0.00000 -0.09131 -0.09097 2.45353 D26 3.14144 0.08307 0.00000 0.08220 0.08178 -3.05997 D27 -1.04686 -0.00907 0.00000 -0.00800 -0.00795 -1.05480 D28 1.04731 -0.00182 0.00000 -0.00158 -0.00158 1.04573 D29 -3.14148 0.00069 0.00000 0.00095 0.00095 -3.14053 D30 -1.04708 -0.00083 0.00000 -0.00057 -0.00058 -1.04767 D31 -3.14159 -0.00438 0.00000 -0.00437 -0.00437 3.13723 D32 -1.04719 -0.00188 0.00000 -0.00185 -0.00184 -1.04903 D33 1.04720 -0.00339 0.00000 -0.00337 -0.00337 1.04383 D34 -1.04731 0.00512 0.00000 0.00515 0.00515 -1.04216 D35 1.04709 0.00763 0.00000 0.00767 0.00767 1.05476 D36 3.14148 0.00611 0.00000 0.00615 0.00614 -3.13556 D37 0.41570 0.00383 0.00000 0.00195 0.00176 0.41746 D38 2.98661 0.10278 0.00000 0.10601 0.10595 3.09256 D39 2.51059 -0.09063 0.00000 -0.09015 -0.08990 2.42069 Item Value Threshold Converged? Maximum Force 0.434619 0.000450 NO RMS Force 0.065142 0.000300 NO Maximum Displacement 0.189334 0.001800 NO RMS Displacement 0.046096 0.001200 NO Predicted change in Energy=-1.935789D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.658853 -1.778806 -0.714987 2 6 0 -0.295902 -2.809005 -0.254430 3 1 0 0.168396 -3.414357 0.503496 4 1 0 -1.168765 -2.330597 0.151385 5 1 0 -0.579893 -3.430622 -1.083811 6 6 0 1.861087 -2.436549 -1.279025 7 1 0 1.576126 -3.057128 -2.109422 8 1 0 2.556564 -1.689395 -1.613871 9 1 0 2.324421 -3.042219 -0.521963 10 6 0 1.043913 -0.924793 0.433123 11 1 0 0.895926 -1.328598 1.195579 12 1 0 1.610756 -1.613993 1.158627 13 6 0 0.017626 -0.949173 -1.759623 14 1 0 -0.856708 -0.475672 -1.351699 15 1 0 0.701716 -0.195891 -2.104607 16 1 0 -0.264424 -1.575267 -2.586231 17 8 0 1.973975 0.094933 0.052099 18 1 0 1.698180 0.080832 -0.866982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478167 0.000000 3 H 2.097683 1.075396 0.000000 4 H 2.096487 1.074919 1.756849 0.000000 5 H 2.097384 1.074677 1.754920 1.755714 0.000000 6 C 1.481935 2.416841 2.645505 3.352209 2.642854 7 H 2.102367 2.647083 2.989424 3.629535 2.416567 8 H 2.101736 3.352338 3.627959 4.171971 3.626320 9 H 2.099425 2.644249 2.416298 3.627968 2.983550 10 C 1.481812 2.412072 2.639965 2.636590 3.349181 11 H 1.977157 2.390519 2.314880 2.521367 3.433972 12 H 2.108011 2.657090 2.398105 3.042005 3.623205 13 C 1.480111 2.413064 3.349862 2.639660 2.640330 14 H 2.097735 2.638740 3.623322 2.407777 2.979953 15 H 2.106776 3.353619 4.176740 3.625626 3.626021 16 H 2.096526 2.638256 3.621601 2.980418 2.408138 17 O 2.414304 3.698534 3.972278 3.971129 4.499119 18 H 2.135780 3.564090 4.053985 3.882194 4.191293 6 7 8 9 10 6 C 0.000000 7 H 1.075119 0.000000 8 H 1.074266 1.754287 0.000000 9 H 1.074550 1.755048 1.753935 0.000000 10 C 2.425826 3.360750 2.657615 2.652430 0.000000 11 H 2.877978 3.791242 3.283428 2.815501 0.875384 12 H 2.584843 3.572672 2.930356 2.318088 1.150071 13 C 2.416942 2.644761 2.648656 3.351708 2.421155 14 H 3.352124 3.627223 3.632119 4.170757 2.645687 15 H 2.654482 2.991872 2.431427 3.638615 2.662418 16 H 2.639771 2.410577 2.986048 3.621501 3.354305 17 O 2.862347 3.842648 2.509719 3.208439 1.431794 18 H 2.556075 3.377180 2.104369 3.203851 1.769073 11 12 13 14 15 11 H 0.000000 12 H 0.770582 0.000000 13 C 3.106218 3.390609 0.000000 14 H 3.207466 3.699445 1.074740 0.000000 15 H 3.494563 3.672338 1.074442 1.753235 0.000000 16 H 3.963501 4.188288 1.074629 1.756126 1.751589 17 O 2.120419 2.068033 2.863528 3.210764 2.520834 18 H 2.623788 2.642568 2.163788 2.659343 1.612834 16 17 18 16 H 0.000000 17 O 3.841976 0.000000 18 H 3.090355 0.959673 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.371168 0.007943 -0.010769 2 6 0 1.579325 -0.688650 -0.500764 3 1 0 1.571447 -1.706462 -0.153672 4 1 0 1.587994 -0.674723 -1.575557 5 1 0 2.455812 -0.190881 -0.128034 6 6 0 0.359743 -0.006246 1.471054 7 1 0 1.236262 0.493051 1.842938 8 1 0 -0.517961 0.499146 1.829194 9 1 0 0.352901 -1.023273 1.817850 10 6 0 -0.832558 -0.682600 -0.530344 11 1 0 -0.651392 -1.505435 -0.767872 12 1 0 -0.824349 -1.727816 -0.050634 13 6 0 0.386409 1.408889 -0.488102 14 1 0 0.399117 1.419028 -1.562719 15 1 0 -0.486734 1.927929 -0.137896 16 1 0 1.264482 1.901876 -0.112899 17 8 0 -2.041095 -0.055993 -0.086680 18 1 0 -1.614508 0.791552 0.057063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7442020 2.8107589 2.7435281 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 291.2622155603 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= 150 RedAO= T EigKep= 4.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.007846 -0.005087 0.007916 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.142392008 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0059 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 0.009815673 -0.008000390 0.009360540 2 6 -0.009026267 -0.003526647 0.003472431 3 1 0.005777739 -0.007054767 0.007515446 4 1 -0.008181029 0.005798226 0.004132969 5 1 -0.001455826 -0.006766896 -0.008420554 6 6 0.007093200 -0.008642735 -0.012597124 7 1 -0.002695660 -0.006150070 -0.009687502 8 1 0.007649694 0.006711190 -0.002045100 9 1 0.003790875 -0.005517092 0.007994084 10 6 0.083923181 0.109946434 -0.230289007 11 1 -0.198599111 -0.035591151 0.273190504 12 1 0.129895217 -0.056424363 -0.035454342 13 6 -0.010030745 0.003594781 -0.002212724 14 1 -0.008215802 0.005465498 0.005356981 15 1 0.004769177 0.007169979 -0.008769229 16 1 -0.000908429 -0.006670438 -0.008601094 17 8 -0.029402718 -0.022938844 0.015426582 18 1 0.015800829 0.028597284 -0.008372860 ------------------------------------------------------------------- Cartesian Forces: Max 0.273190504 RMS 0.062873985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287940190 RMS 0.037810935 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-01 DEPred=-1.94D-01 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 5.0454D-01 1.1782D+00 Trust test= 8.13D-01 RLast= 3.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08339495 RMS(Int)= 0.01963264 Iteration 2 RMS(Cart)= 0.01751095 RMS(Int)= 0.00221782 Iteration 3 RMS(Cart)= 0.00052964 RMS(Int)= 0.00214109 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00214109 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00214109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79333 0.01846 0.03087 0.00000 0.03087 2.82420 R2 2.80045 0.02510 0.04511 0.00000 0.04511 2.84556 R3 2.80022 0.02525 0.04464 0.00000 0.04464 2.84486 R4 2.79700 0.02163 0.03821 0.00000 0.03821 2.83522 R5 2.03220 0.01176 0.01942 0.00000 0.01942 2.05163 R6 2.03130 0.01078 0.01762 0.00000 0.01762 2.04892 R7 2.03085 0.01080 0.01768 0.00000 0.01768 2.04853 R8 2.03168 0.01175 0.01935 0.00000 0.01935 2.05103 R9 2.03007 0.01026 0.01613 0.00000 0.01613 2.04620 R10 2.03061 0.01038 0.01720 0.00000 0.01720 2.04781 R11 1.65424 0.28794 0.28009 0.00000 0.28009 1.93432 R12 2.17332 0.07547 0.30359 0.00000 0.30359 2.47691 R13 2.70570 -0.00668 0.00678 0.00000 0.00678 2.71248 R14 2.03096 0.01113 0.01792 0.00000 0.01792 2.04888 R15 2.03040 0.01088 0.01680 0.00000 0.01680 2.04720 R16 2.03075 0.01074 0.01750 0.00000 0.01750 2.04826 R17 1.81352 0.00306 -0.00124 0.00000 -0.00124 1.81228 A1 1.91055 0.00002 -0.00054 0.00000 -0.00050 1.91004 A2 1.90509 -0.00429 -0.01108 0.00000 -0.01105 1.89404 A3 1.90787 -0.00127 -0.00589 0.00000 -0.00589 1.90198 A4 1.91759 0.00569 0.01355 0.00000 0.01353 1.93112 A5 1.90881 -0.00155 -0.00217 0.00000 -0.00228 1.90653 A6 1.91386 0.00136 0.00609 0.00000 0.00598 1.91984 A7 1.91033 -0.00043 -0.00007 0.00000 -0.00007 1.91025 A8 1.90915 -0.00110 -0.00242 0.00000 -0.00242 1.90673 A9 1.91066 -0.00063 0.00005 0.00000 0.00005 1.91071 A10 1.91245 0.00098 0.00146 0.00000 0.00146 1.91391 A11 1.90966 -0.00015 -0.00142 0.00000 -0.00142 1.90824 A12 1.91156 0.00133 0.00240 0.00000 0.00240 1.91396 A13 1.91255 0.00078 0.00384 0.00000 0.00383 1.91638 A14 1.91256 0.00095 0.00386 0.00000 0.00385 1.91641 A15 1.90903 -0.00184 -0.00321 0.00000 -0.00320 1.90583 A16 1.90954 -0.00034 -0.00219 0.00000 -0.00220 1.90734 A17 1.91039 0.00065 -0.00048 0.00000 -0.00048 1.90992 A18 1.90972 -0.00020 -0.00183 0.00000 -0.00182 1.90790 A19 1.94450 0.00470 -0.01353 0.00000 -0.02370 1.92080 A20 1.84572 -0.04809 -0.13036 0.00000 -0.12596 1.71976 A21 1.95312 0.03634 0.08496 0.00000 0.07605 2.02916 A22 0.73390 0.08674 0.34991 0.00000 0.35722 1.09113 A23 2.30518 -0.01958 0.01500 0.00000 0.00449 2.30967 A24 1.84888 -0.02494 -0.12405 0.00000 -0.11917 1.72971 A25 1.90870 -0.00165 -0.00386 0.00000 -0.00390 1.90481 A26 1.92171 0.00714 0.02216 0.00000 0.02217 1.94388 A27 1.90713 -0.00255 -0.00701 0.00000 -0.00699 1.90014 A28 1.90811 -0.00141 -0.00504 0.00000 -0.00507 1.90304 A29 1.91253 0.00180 0.00379 0.00000 0.00376 1.91628 A30 1.90561 -0.00333 -0.01004 0.00000 -0.00998 1.89563 A31 1.62855 0.05937 0.12457 0.00000 0.12457 1.75312 D1 1.04936 0.00197 0.00464 0.00000 0.00466 1.05402 D2 -3.13830 0.00223 0.00491 0.00000 0.00493 -3.13338 D3 -1.04366 0.00280 0.00639 0.00000 0.00641 -1.03725 D4 -1.05010 -0.00238 -0.00482 0.00000 -0.00479 -1.05490 D5 1.04542 -0.00212 -0.00455 0.00000 -0.00453 1.04089 D6 3.14006 -0.00155 -0.00307 0.00000 -0.00304 3.13701 D7 3.13979 -0.00068 -0.00193 0.00000 -0.00197 3.13782 D8 -1.04787 -0.00042 -0.00167 0.00000 -0.00171 -1.04958 D9 1.04677 0.00015 -0.00018 0.00000 -0.00022 1.04654 D10 1.04672 0.00008 -0.00073 0.00000 -0.00074 1.04598 D11 -3.14105 0.00073 0.00132 0.00000 0.00132 -3.13973 D12 -1.04757 -0.00006 -0.00052 0.00000 -0.00053 -1.04810 D13 3.13854 -0.00167 -0.00633 0.00000 -0.00632 3.13222 D14 -1.04923 -0.00102 -0.00429 0.00000 -0.00426 -1.05349 D15 1.04425 -0.00181 -0.00613 0.00000 -0.00611 1.03814 D16 -1.04313 0.00256 0.00814 0.00000 0.00812 -1.03501 D17 1.05229 0.00322 0.01018 0.00000 0.01018 1.06247 D18 -3.13743 0.00243 0.00834 0.00000 0.00833 -3.12909 D19 0.36394 -0.04073 -0.17166 0.00000 -0.17032 0.19361 D20 1.13362 0.03935 0.17383 0.00000 0.17297 1.30659 D21 3.13878 0.00022 -0.00562 0.00000 -0.00615 3.13264 D22 -1.73120 -0.04157 -0.17246 0.00000 -0.17103 -1.90223 D23 -0.96152 0.03850 0.17303 0.00000 0.17227 -0.78925 D24 1.04365 -0.00063 -0.00641 0.00000 -0.00686 1.03679 D25 2.45353 -0.04407 -0.18194 0.00000 -0.18064 2.27289 D26 -3.05997 0.03601 0.16355 0.00000 0.16266 -2.89731 D27 -1.05480 -0.00313 -0.01590 0.00000 -0.01647 -1.07127 D28 1.04573 -0.00126 -0.00316 0.00000 -0.00319 1.04254 D29 -3.14053 0.00039 0.00190 0.00000 0.00189 -3.13864 D30 -1.04767 -0.00091 -0.00117 0.00000 -0.00122 -1.04889 D31 3.13723 -0.00295 -0.00873 0.00000 -0.00871 3.12852 D32 -1.04903 -0.00129 -0.00368 0.00000 -0.00363 -1.05266 D33 1.04383 -0.00260 -0.00674 0.00000 -0.00674 1.03710 D34 -1.04216 0.00393 0.01029 0.00000 0.01029 -1.03187 D35 1.05476 0.00558 0.01535 0.00000 0.01537 1.07013 D36 -3.13556 0.00428 0.01229 0.00000 0.01226 -3.12330 D37 0.41746 0.00113 0.00352 0.00000 0.00361 0.42107 D38 3.09256 0.06464 0.21190 0.00000 0.21158 -2.97905 D39 2.42069 -0.05216 -0.17980 0.00000 -0.17956 2.24112 Item Value Threshold Converged? Maximum Force 0.287940 0.000450 NO RMS Force 0.037811 0.000300 NO Maximum Displacement 0.420123 0.001800 NO RMS Displacement 0.095147 0.001200 NO Predicted change in Energy=-2.261792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.653512 -1.778843 -0.725998 2 6 0 -0.311944 -2.811379 -0.240919 3 1 0 0.157791 -3.410048 0.533440 4 1 0 -1.190069 -2.318699 0.161253 5 1 0 -0.599493 -3.453187 -1.065862 6 6 0 1.870039 -2.458886 -1.296130 7 1 0 1.579905 -3.097871 -2.124097 8 1 0 2.574677 -1.715752 -1.647838 9 1 0 2.337383 -3.058954 -0.524241 10 6 0 1.032967 -0.896800 0.433464 11 1 0 0.699189 -1.306504 1.310100 12 1 0 1.833075 -1.727520 1.056148 13 6 0 -0.004216 -0.961640 -1.798645 14 1 0 -0.887248 -0.483341 -1.389959 15 1 0 0.664889 -0.200387 -2.181261 16 1 0 -0.286083 -1.616509 -2.615049 17 8 0 1.970085 0.153510 0.152420 18 1 0 1.827389 0.266511 -0.789166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.494502 0.000000 3 H 2.119611 1.085674 0.000000 4 H 2.115999 1.084242 1.773779 0.000000 5 H 2.118716 1.084035 1.770059 1.772471 0.000000 6 C 1.505805 2.449238 2.680266 3.392327 2.672123 7 H 2.133711 2.684684 3.030242 3.674601 2.448650 8 H 2.131818 3.392993 3.670143 4.220151 3.665069 9 H 2.124809 2.675910 2.447974 3.668896 3.012310 10 C 1.505436 2.434993 2.663145 2.652883 3.383492 11 H 2.090666 2.385938 2.306774 2.431807 3.455433 12 H 2.137767 2.730978 2.431193 3.207761 3.660361 13 C 1.500333 2.437774 3.385198 2.662528 2.664420 14 H 2.119696 2.659141 3.654748 2.422086 3.001305 15 H 2.146961 3.396529 4.234226 3.662716 3.663807 16 H 2.116059 2.657984 3.650588 3.003018 2.423137 17 O 2.497793 3.762039 4.016034 4.012290 4.592951 18 H 2.359120 3.788235 4.248991 4.085543 4.449996 6 7 8 9 10 6 C 0.000000 7 H 1.085361 0.000000 8 H 1.082803 1.768233 0.000000 9 H 1.083654 1.770545 1.767193 0.000000 10 C 2.476347 3.418329 2.716499 2.700668 0.000000 11 H 3.080796 3.972199 3.526235 3.019861 1.023599 12 H 2.463630 3.472163 2.803864 2.127127 1.310726 13 C 2.450938 2.679336 2.691118 3.392037 2.462166 14 H 3.393260 3.669001 3.683784 4.216811 2.680121 15 H 2.708626 3.039068 2.495628 3.703290 2.730798 16 H 2.664208 2.432566 3.021472 3.651671 3.398721 17 O 2.988798 3.988263 2.664695 3.303437 1.435383 18 H 2.772475 3.627996 2.285853 3.374758 1.865267 11 12 13 14 15 11 H 0.000000 12 H 1.235897 0.000000 13 C 3.205932 3.480237 0.000000 14 H 3.238009 3.864140 1.084223 0.000000 15 H 3.662549 3.765316 1.083330 1.765036 0.000000 16 H 4.058775 4.240382 1.083890 1.773785 1.760091 17 O 2.255447 2.091355 2.991334 3.308907 2.697192 18 H 2.855543 2.716868 2.425320 2.879668 1.872786 16 17 18 16 H 0.000000 17 O 3.985240 0.000000 18 H 3.368438 0.959018 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.382706 0.009014 -0.010479 2 6 0 1.554189 -0.760751 -0.528769 3 1 0 1.508935 -1.780489 -0.158938 4 1 0 1.528239 -0.764362 -1.612694 5 1 0 2.471931 -0.295587 -0.187440 6 6 0 0.420894 0.026538 1.494739 7 1 0 1.338851 0.496013 1.833793 8 1 0 -0.426793 0.581474 1.876754 9 1 0 0.378826 -0.991355 1.864104 10 6 0 -0.878164 -0.650644 -0.501800 11 1 0 -0.659993 -1.562082 -0.913429 12 1 0 -0.877534 -1.690300 0.296397 13 6 0 0.458581 1.416943 -0.523292 14 1 0 0.444327 1.401649 -1.607314 15 1 0 -0.373615 2.012216 -0.167337 16 1 0 1.380527 1.867806 -0.174645 17 8 0 -2.113239 -0.047464 -0.088172 18 1 0 -1.819728 0.849113 0.084207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5726084 2.6714159 2.6164733 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9200719471 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= 150 RedAO= T EigKep= 4.29D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.011726 -0.008953 0.014039 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.264359263 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0090 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 0.004381150 0.005413018 -0.004144158 2 6 -0.005493131 -0.002784513 0.003547838 3 1 0.003114757 -0.001871853 0.002318260 4 1 -0.003030511 0.002619088 0.001128301 5 1 0.000349245 -0.002006103 -0.003798824 6 6 0.003026806 -0.004690525 -0.007402416 7 1 -0.002961096 -0.000908647 -0.003828117 8 1 0.002609757 0.004155944 0.000103800 9 1 0.000168247 -0.001288664 0.003676987 10 6 0.115125197 -0.050743474 -0.005784055 11 1 -0.068662166 0.034150454 0.055056050 12 1 -0.004310527 0.017335167 -0.036993236 13 6 -0.008168597 0.001002575 -0.002140037 14 1 -0.003387879 0.001652170 0.002554330 15 1 0.004639413 0.002065804 -0.002028070 16 1 -0.000573196 -0.002684697 -0.003185702 17 8 -0.043420932 -0.020374663 0.008028243 18 1 0.006593463 0.018958919 -0.007109193 ------------------------------------------------------------------- Cartesian Forces: Max 0.115125197 RMS 0.023468214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055872402 RMS 0.011609710 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.198 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.67437. Iteration 1 RMS(Cart)= 0.12224423 RMS(Int)= 0.06796073 Iteration 2 RMS(Cart)= 0.05837676 RMS(Int)= 0.01163513 Iteration 3 RMS(Cart)= 0.01096584 RMS(Int)= 0.00558964 Iteration 4 RMS(Cart)= 0.00022806 RMS(Int)= 0.00558724 Iteration 5 RMS(Cart)= 0.00000290 RMS(Int)= 0.00558724 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00558724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82420 0.00710 0.05169 0.00000 0.05169 2.87589 R2 2.84556 0.00635 0.07553 0.00000 0.07553 2.92108 R3 2.84486 0.01111 0.07475 0.00000 0.07475 2.91961 R4 2.83522 0.00782 0.06398 0.00000 0.06398 2.89920 R5 2.05163 0.00403 0.03252 0.00000 0.03252 2.08415 R6 2.04892 0.00406 0.02950 0.00000 0.02950 2.07842 R7 2.04853 0.00399 0.02961 0.00000 0.02961 2.07814 R8 2.05103 0.00425 0.03241 0.00000 0.03241 2.08344 R9 2.04620 0.00452 0.02701 0.00000 0.02701 2.07321 R10 2.04781 0.00340 0.02881 0.00000 0.02881 2.07662 R11 1.93432 0.05587 0.46897 0.00000 0.46897 2.40329 R12 2.47691 -0.03119 0.50833 0.00000 0.50833 2.98524 R13 2.71248 -0.02526 0.01136 0.00000 0.01136 2.72384 R14 2.04888 0.00445 0.03001 0.00000 0.03001 2.07889 R15 2.04720 0.00503 0.02812 0.00000 0.02812 2.07532 R16 2.04826 0.00417 0.02930 0.00000 0.02930 2.07756 R17 1.81228 0.00823 -0.00207 0.00000 -0.00207 1.81021 A1 1.91004 0.00012 -0.00084 0.00000 -0.00073 1.90932 A2 1.89404 -0.00196 -0.01851 0.00000 -0.01844 1.87560 A3 1.90198 0.00000 -0.00986 0.00000 -0.00985 1.89214 A4 1.93112 0.00375 0.02266 0.00000 0.02261 1.95373 A5 1.90653 -0.00159 -0.00382 0.00000 -0.00416 1.90237 A6 1.91984 -0.00035 0.01002 0.00000 0.00971 1.92955 A7 1.91025 -0.00160 -0.00012 0.00000 -0.00012 1.91013 A8 1.90673 -0.00043 -0.00405 0.00000 -0.00405 1.90268 A9 1.91071 -0.00182 0.00008 0.00000 0.00008 1.91079 A10 1.91391 0.00138 0.00245 0.00000 0.00245 1.91636 A11 1.90824 0.00112 -0.00237 0.00000 -0.00237 1.90586 A12 1.91396 0.00134 0.00401 0.00000 0.00402 1.91798 A13 1.91638 -0.00217 0.00642 0.00000 0.00640 1.92278 A14 1.91641 -0.00135 0.00645 0.00000 0.00643 1.92284 A15 1.90583 -0.00200 -0.00536 0.00000 -0.00534 1.90049 A16 1.90734 0.00179 -0.00369 0.00000 -0.00374 1.90359 A17 1.90992 0.00244 -0.00080 0.00000 -0.00078 1.90914 A18 1.90790 0.00131 -0.00305 0.00000 -0.00303 1.90487 A19 1.92080 0.01953 -0.03968 0.00000 -0.06392 1.85688 A20 1.71976 -0.01155 -0.21090 0.00000 -0.19467 1.52509 A21 2.02916 0.01020 0.12733 0.00000 0.10178 2.13094 A22 1.09113 0.02985 0.59812 0.00000 0.60524 1.69637 A23 2.30967 -0.02223 0.00751 0.00000 -0.01659 2.29308 A24 1.72971 0.00387 -0.19954 0.00000 -0.17907 1.55064 A25 1.90481 -0.00072 -0.00652 0.00000 -0.00662 1.89818 A26 1.94388 -0.00187 0.03712 0.00000 0.03715 1.98103 A27 1.90014 -0.00008 -0.01171 0.00000 -0.01166 1.88848 A28 1.90304 0.00163 -0.00849 0.00000 -0.00859 1.89445 A29 1.91628 0.00077 0.00629 0.00000 0.00619 1.92247 A30 1.89563 0.00030 -0.01672 0.00000 -0.01654 1.87909 A31 1.75312 0.03331 0.20858 0.00000 0.20858 1.96170 D1 1.05402 0.00144 0.00780 0.00000 0.00785 1.06187 D2 -3.13338 0.00189 0.00825 0.00000 0.00830 -3.12508 D3 -1.03725 0.00215 0.01073 0.00000 0.01078 -1.02647 D4 -1.05490 -0.00200 -0.00803 0.00000 -0.00796 -1.06285 D5 1.04089 -0.00155 -0.00758 0.00000 -0.00751 1.03338 D6 3.13701 -0.00128 -0.00510 0.00000 -0.00503 3.13199 D7 3.13782 -0.00042 -0.00330 0.00000 -0.00343 3.13439 D8 -1.04958 0.00003 -0.00286 0.00000 -0.00298 -1.05256 D9 1.04654 0.00029 -0.00038 0.00000 -0.00050 1.04605 D10 1.04598 0.00041 -0.00124 0.00000 -0.00128 1.04470 D11 -3.13973 0.00042 0.00221 0.00000 0.00220 -3.13752 D12 -1.04810 -0.00002 -0.00089 0.00000 -0.00091 -1.04901 D13 3.13222 0.00038 -0.01059 0.00000 -0.01055 3.12166 D14 -1.05349 0.00039 -0.00714 0.00000 -0.00707 -1.06056 D15 1.03814 -0.00005 -0.01023 0.00000 -0.01018 1.02795 D16 -1.03501 0.00129 0.01360 0.00000 0.01355 -1.02146 D17 1.06247 0.00130 0.01705 0.00000 0.01704 1.07951 D18 -3.12909 0.00086 0.01395 0.00000 0.01393 -3.11517 D19 0.19361 -0.01953 -0.28519 0.00000 -0.28295 -0.08934 D20 1.30659 0.00816 0.28962 0.00000 0.29236 1.59896 D21 3.13264 0.00916 -0.01029 0.00000 -0.01541 3.11722 D22 -1.90223 -0.02071 -0.28637 0.00000 -0.28388 -2.18611 D23 -0.78925 0.00698 0.28844 0.00000 0.29144 -0.49781 D24 1.03679 0.00799 -0.01148 0.00000 -0.01634 1.02046 D25 2.27289 -0.02092 -0.30246 0.00000 -0.30034 1.97255 D26 -2.89731 0.00677 0.27235 0.00000 0.27497 -2.62234 D27 -1.07127 0.00778 -0.02757 0.00000 -0.03280 -1.10408 D28 1.04254 -0.00030 -0.00534 0.00000 -0.00542 1.03712 D29 -3.13864 0.00008 0.00317 0.00000 0.00316 -3.13548 D30 -1.04889 -0.00076 -0.00204 0.00000 -0.00219 -1.05108 D31 3.12852 -0.00110 -0.01458 0.00000 -0.01450 3.11403 D32 -1.05266 -0.00072 -0.00607 0.00000 -0.00592 -1.05857 D33 1.03710 -0.00156 -0.01128 0.00000 -0.01127 1.02582 D34 -1.03187 0.00230 0.01724 0.00000 0.01724 -1.01463 D35 1.07013 0.00267 0.02574 0.00000 0.02582 1.09595 D36 -3.12330 0.00184 0.02053 0.00000 0.02046 -3.10284 D37 0.42107 -0.00789 0.00604 0.00000 0.01130 0.43237 D38 -2.97905 0.03630 0.35426 0.00000 0.35294 -2.62611 D39 2.24112 -0.01609 -0.30066 0.00000 -0.30460 1.93653 Item Value Threshold Converged? Maximum Force 0.055872 0.000450 NO RMS Force 0.011610 0.000300 NO Maximum Displacement 0.768629 0.001800 NO RMS Displacement 0.168952 0.001200 NO Predicted change in Energy=-1.631317D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.650235 -1.784112 -0.732049 2 6 0 -0.335627 -2.820381 -0.212184 3 1 0 0.141939 -3.413667 0.585496 4 1 0 -1.221061 -2.304141 0.186788 5 1 0 -0.631047 -3.489765 -1.033159 6 6 0 1.888315 -2.501458 -1.316839 7 1 0 1.587557 -3.165000 -2.144356 8 1 0 2.610010 -1.765220 -1.691977 9 1 0 2.361150 -3.098071 -0.524340 10 6 0 1.022077 -0.863206 0.451448 11 1 0 0.292449 -1.222850 1.429040 12 1 0 2.230788 -1.839404 0.737057 13 6 0 -0.033710 -0.980496 -1.845675 14 1 0 -0.929893 -0.494691 -1.432065 15 1 0 0.610107 -0.207974 -2.287011 16 1 0 -0.316636 -1.677147 -2.647737 17 8 0 1.965602 0.217713 0.313652 18 1 0 2.029594 0.533571 -0.588430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521853 0.000000 3 H 2.156325 1.102883 0.000000 4 H 2.148590 1.099853 1.802162 0.000000 5 H 2.154438 1.099704 1.795367 1.800581 0.000000 6 C 1.545771 2.503576 2.738765 3.459487 2.721105 7 H 2.186330 2.747851 3.098990 3.750153 2.502486 8 H 2.182324 3.461204 3.741074 4.300849 3.729953 9 H 2.167225 2.728948 2.501246 3.737414 3.060321 10 C 1.544991 2.472711 2.701381 2.679180 3.440304 11 H 2.261268 2.374911 2.352424 2.236759 3.471913 12 H 2.158583 2.906864 2.620031 3.526193 3.747994 13 C 1.534191 2.478836 3.444092 2.700508 2.704335 14 H 2.156254 2.692601 3.706723 2.445316 3.036265 15 H 2.214436 3.467563 4.329774 3.723811 3.725958 16 H 2.148521 2.690588 3.698593 3.040664 2.447714 17 O 2.613615 3.847359 4.072660 4.065791 4.722487 18 H 2.700909 4.121265 4.530124 4.384099 4.843968 6 7 8 9 10 6 C 0.000000 7 H 1.102509 0.000000 8 H 1.097096 1.791491 0.000000 9 H 1.098897 1.796490 1.789358 0.000000 10 C 2.561460 3.515141 2.815924 2.782068 0.000000 11 H 3.423665 4.268303 3.925049 3.407591 1.271766 12 H 2.184970 3.236277 2.459577 1.786717 1.579721 13 C 2.507424 2.736746 2.762005 3.459105 2.530853 14 H 3.461602 3.738377 3.769975 4.293311 2.737446 15 H 2.799128 3.117653 2.603592 3.811276 2.845734 16 H 2.704180 2.468411 3.080015 3.701132 3.472693 17 O 3.171493 4.198508 2.893066 3.442835 1.441393 18 H 3.124410 4.036797 2.615175 3.647309 2.011820 11 12 13 14 15 11 H 0.000000 12 H 2.148520 0.000000 13 C 3.299830 3.540647 0.000000 14 H 3.195349 4.062419 1.100102 0.000000 15 H 3.865219 3.799100 1.098211 1.784584 0.000000 16 H 4.146985 4.239402 1.099397 1.803370 1.774104 17 O 2.473612 2.116915 3.177364 3.455277 2.963448 18 H 3.189494 2.725510 2.851365 3.244627 2.334526 16 17 18 16 H 0.000000 17 O 4.191531 0.000000 18 H 3.825286 0.957921 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.397967 0.006888 -0.009621 2 6 0 1.515649 -0.920321 -0.464713 3 1 0 1.419291 -1.891312 0.049331 4 1 0 1.440313 -1.065480 -1.552339 5 1 0 2.488355 -0.473067 -0.213403 6 6 0 0.509899 0.236073 1.514962 7 1 0 1.483400 0.691697 1.760382 8 1 0 -0.293250 0.900261 1.857634 9 1 0 0.420509 -0.731737 2.027727 10 6 0 -0.942111 -0.657483 -0.396660 11 1 0 -0.646661 -1.701779 -1.059641 12 1 0 -0.941337 -1.325222 1.034998 13 6 0 0.560404 1.351621 -0.730071 14 1 0 0.508520 1.179982 -1.815461 15 1 0 -0.204676 2.090394 -0.456329 16 1 0 1.540282 1.770149 -0.459249 17 8 0 -2.213859 -0.055772 -0.083266 18 1 0 -2.152686 0.894738 0.018720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3231566 2.4700343 2.4493512 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3283149135 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= 150 RedAO= T EigKep= 4.77D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997231 0.071089 -0.010471 0.019146 Ang= 8.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.239449797 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0120 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 -0.002420677 0.015906688 -0.019282980 2 6 -0.000111228 -0.002815974 0.003002004 3 1 -0.000859379 0.005874560 -0.005754801 4 1 0.004990904 -0.002328491 -0.003589555 5 1 0.003136841 0.005447440 0.003174024 6 6 -0.003897408 -0.002278131 -0.006747175 7 1 -0.002497391 0.006642170 0.004270952 8 1 -0.005394843 -0.000134738 0.003704074 9 1 -0.005803164 0.003683073 -0.003403788 10 6 0.104047684 -0.102975858 0.060131106 11 1 0.037621387 0.050520411 -0.054952888 12 1 -0.067140861 0.038325485 0.013279839 13 6 -0.008448037 -0.003136540 -0.003566681 14 1 0.004793589 -0.004200850 -0.001225236 15 1 0.003369020 -0.005518235 0.007129967 16 1 0.000079844 0.003829053 0.004873459 17 8 -0.055263659 -0.015293086 0.009672640 18 1 -0.006202622 0.008453023 -0.010714960 ------------------------------------------------------------------- Cartesian Forces: Max 0.104047684 RMS 0.028253043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078112093 RMS 0.015596498 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67044. Iteration 1 RMS(Cart)= 0.09709685 RMS(Int)= 0.02949342 Iteration 2 RMS(Cart)= 0.02955904 RMS(Int)= 0.00115025 Iteration 3 RMS(Cart)= 0.00082950 RMS(Int)= 0.00075539 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00075539 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87589 -0.00993 -0.03465 0.00000 -0.03465 2.84123 R2 2.92108 -0.01694 -0.05064 0.00000 -0.05064 2.87045 R3 2.91961 0.00399 -0.05011 0.00000 -0.05011 2.86950 R4 2.89920 -0.00987 -0.04290 0.00000 -0.04290 2.85630 R5 2.08415 -0.00769 -0.02180 0.00000 -0.02180 2.06234 R6 2.07842 -0.00641 -0.01978 0.00000 -0.01978 2.05864 R7 2.07814 -0.00653 -0.01985 0.00000 -0.01985 2.05829 R8 2.08344 -0.00652 -0.02173 0.00000 -0.02173 2.06171 R9 2.07321 -0.00491 -0.01811 0.00000 -0.01811 2.05510 R10 2.07662 -0.00695 -0.01931 0.00000 -0.01931 2.05730 R11 2.40329 -0.07811 -0.31442 0.00000 -0.31442 2.08887 R12 2.98524 -0.07265 -0.34080 0.00000 -0.34080 2.64444 R13 2.72384 -0.04527 -0.00761 0.00000 -0.00761 2.71622 R14 2.07889 -0.00622 -0.02012 0.00000 -0.02012 2.05877 R15 2.07532 -0.00477 -0.01885 0.00000 -0.01885 2.05646 R16 2.07756 -0.00600 -0.01965 0.00000 -0.01965 2.05791 R17 1.81021 0.01246 0.00139 0.00000 0.00139 1.81160 A1 1.90932 -0.00164 0.00049 0.00000 0.00047 1.90979 A2 1.87560 -0.00119 0.01236 0.00000 0.01235 1.88795 A3 1.89214 0.00262 0.00660 0.00000 0.00660 1.89874 A4 1.95373 0.00704 -0.01516 0.00000 -0.01515 1.93858 A5 1.90237 -0.00369 0.00279 0.00000 0.00283 1.90521 A6 1.92955 -0.00316 -0.00651 0.00000 -0.00647 1.92308 A7 1.91013 -0.00364 0.00008 0.00000 0.00008 1.91021 A8 1.90268 0.00010 0.00272 0.00000 0.00272 1.90539 A9 1.91079 -0.00325 -0.00006 0.00000 -0.00006 1.91073 A10 1.91636 0.00227 -0.00164 0.00000 -0.00164 1.91472 A11 1.90586 0.00309 0.00159 0.00000 0.00159 1.90746 A12 1.91798 0.00138 -0.00269 0.00000 -0.00269 1.91528 A13 1.92278 -0.00551 -0.00429 0.00000 -0.00429 1.91849 A14 1.92284 -0.00459 -0.00431 0.00000 -0.00431 1.91853 A15 1.90049 -0.00218 0.00358 0.00000 0.00358 1.90407 A16 1.90359 0.00450 0.00251 0.00000 0.00252 1.90611 A17 1.90914 0.00414 0.00052 0.00000 0.00052 1.90966 A18 1.90487 0.00377 0.00203 0.00000 0.00203 1.90690 A19 1.85688 0.02751 0.04286 0.00000 0.04613 1.90301 A20 1.52509 0.02850 0.13052 0.00000 0.12806 1.65315 A21 2.13094 -0.00759 -0.06823 0.00000 -0.06552 2.06541 A22 1.69637 -0.01020 -0.40578 0.00000 -0.40629 1.29008 A23 2.29308 -0.02222 0.01112 0.00000 0.01441 2.30749 A24 1.55064 0.01477 0.12006 0.00000 0.11682 1.66745 A25 1.89818 -0.00025 0.00444 0.00000 0.00446 1.90264 A26 1.98103 -0.01226 -0.02491 0.00000 -0.02491 1.95612 A27 1.88848 0.00295 0.00782 0.00000 0.00781 1.89629 A28 1.89445 0.00554 0.00576 0.00000 0.00578 1.90022 A29 1.92247 -0.00034 -0.00415 0.00000 -0.00414 1.91834 A30 1.87909 0.00449 0.01109 0.00000 0.01107 1.89015 A31 1.96170 -0.00283 -0.13984 0.00000 -0.13984 1.82186 D1 1.06187 0.00347 -0.00526 0.00000 -0.00527 1.05660 D2 -3.12508 0.00410 -0.00556 0.00000 -0.00557 -3.13065 D3 -1.02647 0.00388 -0.00723 0.00000 -0.00723 -1.03371 D4 -1.06285 -0.00337 0.00533 0.00000 0.00532 -1.05753 D5 1.03338 -0.00274 0.00503 0.00000 0.00502 1.03840 D6 3.13199 -0.00296 0.00337 0.00000 0.00336 3.13535 D7 3.13439 -0.00039 0.00230 0.00000 0.00231 3.13671 D8 -1.05256 0.00024 0.00200 0.00000 0.00201 -1.05055 D9 1.04605 0.00003 0.00033 0.00000 0.00035 1.04640 D10 1.04470 0.00072 0.00086 0.00000 0.00087 1.04556 D11 -3.13752 -0.00016 -0.00148 0.00000 -0.00148 -3.13900 D12 -1.04901 0.00034 0.00061 0.00000 0.00061 -1.04840 D13 3.12166 0.00256 0.00708 0.00000 0.00707 3.12873 D14 -1.06056 0.00168 0.00474 0.00000 0.00473 -1.05583 D15 1.02795 0.00218 0.00683 0.00000 0.00682 1.03477 D16 -1.02146 0.00067 -0.00909 0.00000 -0.00908 -1.03054 D17 1.07951 -0.00021 -0.01143 0.00000 -0.01142 1.06808 D18 -3.11517 0.00029 -0.00934 0.00000 -0.00933 -3.12450 D19 -0.08934 -0.01225 0.18970 0.00000 0.18966 0.10032 D20 1.59896 -0.01490 -0.19601 0.00000 -0.19665 1.40230 D21 3.11722 0.02114 0.01033 0.00000 0.01104 3.12826 D22 -2.18611 -0.01366 0.19032 0.00000 0.19025 -1.99586 D23 -0.49781 -0.01631 -0.19539 0.00000 -0.19607 -0.69388 D24 1.02046 0.01973 0.01095 0.00000 0.01162 1.03208 D25 1.97255 -0.01156 0.20136 0.00000 0.20134 2.17389 D26 -2.62234 -0.01421 -0.18435 0.00000 -0.18498 -2.80732 D27 -1.10408 0.02183 0.02199 0.00000 0.02271 -1.08136 D28 1.03712 0.00116 0.00363 0.00000 0.00365 1.04077 D29 -3.13548 -0.00002 -0.00212 0.00000 -0.00212 -3.13760 D30 -1.05108 0.00000 0.00147 0.00000 0.00149 -1.04959 D31 3.11403 -0.00141 0.00972 0.00000 0.00971 3.12374 D32 -1.05857 -0.00259 0.00397 0.00000 0.00395 -1.05463 D33 1.02582 -0.00256 0.00756 0.00000 0.00756 1.03338 D34 -1.01463 0.00284 -0.01156 0.00000 -0.01156 -1.02619 D35 1.09595 0.00166 -0.01731 0.00000 -0.01732 1.07863 D36 -3.10284 0.00169 -0.01372 0.00000 -0.01371 -3.11654 D37 0.43237 -0.02341 -0.00758 0.00000 -0.00833 0.42404 D38 -2.62611 0.01704 -0.23663 0.00000 -0.23669 -2.86280 D39 1.93653 0.02006 0.20422 0.00000 0.20503 2.14156 Item Value Threshold Converged? Maximum Force 0.078112 0.000450 NO RMS Force 0.015596 0.000300 NO Maximum Displacement 0.533916 0.001800 NO RMS Displacement 0.115191 0.001200 NO Predicted change in Energy=-9.951603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.651571 -1.779692 -0.729727 2 6 0 -0.319938 -2.813893 -0.232574 3 1 0 0.152827 -3.410178 0.549712 4 1 0 -1.200733 -2.313779 0.168488 5 1 0 -0.609802 -3.465371 -1.055926 6 6 0 1.875601 -2.471514 -1.304548 7 1 0 1.582250 -3.119182 -2.132062 8 1 0 2.585391 -1.730332 -1.664451 9 1 0 2.345198 -3.069821 -0.525621 10 6 0 1.028258 -0.884111 0.437233 11 1 0 0.574985 -1.286642 1.361564 12 1 0 1.963955 -1.777531 0.970639 13 6 0 -0.015366 -0.967711 -1.816229 14 1 0 -0.902969 -0.487245 -1.406074 15 1 0 0.645184 -0.202192 -2.218607 16 1 0 -0.297368 -1.636949 -2.627720 17 8 0 1.967647 0.178947 0.205998 18 1 0 1.895158 0.360896 -0.732438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503516 0.000000 3 H 2.131711 1.091345 0.000000 4 H 2.126750 1.089387 1.783128 0.000000 5 H 2.130488 1.089199 1.778405 1.781728 0.000000 6 C 1.518976 2.467133 2.699504 3.414461 2.688269 7 H 2.151033 2.705472 3.052842 3.699486 2.466375 8 H 2.148443 3.415453 3.693477 4.246742 3.686451 9 H 2.138799 2.693385 2.465497 3.691478 3.028152 10 C 1.518472 2.447515 2.675826 2.661686 3.402304 11 H 2.149991 2.382153 2.312298 2.373102 3.463356 12 H 2.147930 2.781714 2.474450 3.308513 3.685105 13 C 1.511491 2.451349 3.404645 2.675088 2.677633 14 H 2.131774 2.670265 3.671967 2.429843 3.012936 15 H 2.169173 3.420054 4.265815 3.682992 3.684447 16 H 2.126791 2.668788 3.666482 3.015451 2.431311 17 O 2.538485 3.792424 4.036525 4.031591 4.638615 18 H 2.475608 3.903306 4.347485 4.189283 4.584734 6 7 8 9 10 6 C 0.000000 7 H 1.091012 0.000000 8 H 1.087513 1.775910 0.000000 9 H 1.088678 1.779095 1.774502 0.000000 10 C 2.504325 3.450179 2.749152 2.727407 0.000000 11 H 3.194319 4.071635 3.659968 3.142426 1.105384 12 H 2.380315 3.401836 2.707788 2.013493 1.399375 13 C 2.469615 2.698324 2.714510 3.414204 2.484800 14 H 3.415858 3.691946 3.712234 4.242108 2.699059 15 H 2.738477 3.065031 2.531147 3.738923 2.768618 16 H 2.677513 2.444515 3.040873 3.668119 3.423155 17 O 3.052076 4.061122 2.743271 3.351463 1.437364 18 H 2.889679 3.764014 2.391298 3.466284 1.915643 11 12 13 14 15 11 H 0.000000 12 H 1.524149 0.000000 13 C 3.247861 3.512855 0.000000 14 H 3.237777 3.941174 1.089456 0.000000 15 H 3.741468 3.793698 1.088234 1.771508 0.000000 16 H 4.098548 4.252239 1.089001 1.783533 1.764740 17 O 2.328690 2.100594 3.055580 3.359021 2.787989 18 H 2.973564 2.734607 2.567080 3.000440 2.021930 16 17 18 16 H 0.000000 17 O 4.056813 0.000000 18 H 3.520035 0.958656 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.388190 0.009025 -0.010189 2 6 0 1.541078 -0.799697 -0.536856 3 1 0 1.477602 -1.817989 -0.149447 4 1 0 1.497988 -0.817416 -1.625246 5 1 0 2.478491 -0.349354 -0.213125 6 6 0 0.451556 0.050452 1.506899 7 1 0 1.389344 0.506621 1.827480 8 1 0 -0.380801 0.631664 1.896846 9 1 0 0.392492 -0.965480 1.893698 10 6 0 -0.900570 -0.638358 -0.485321 11 1 0 -0.659188 -1.585317 -1.001922 12 1 0 -0.902117 -1.629967 0.502080 13 6 0 0.494389 1.416919 -0.549780 14 1 0 0.467006 1.382820 -1.638358 15 1 0 -0.315563 2.052343 -0.196983 16 1 0 1.437166 1.847669 -0.215791 17 8 0 -2.148495 -0.045632 -0.088616 18 1 0 -1.930508 0.870395 0.091377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4856572 2.6012773 2.5565375 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.8622821553 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= 150 RedAO= T EigKep= 4.36D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.008614 -0.004135 0.006691 Ang= 1.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997945 -0.062551 0.006649 -0.012242 Ang= -7.35 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.276846738 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0102 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 0.001432377 0.010441655 -0.009900469 2 6 -0.003692549 -0.002648753 0.003422960 3 1 0.001773723 0.000830836 -0.000439310 4 1 -0.000302935 0.000949362 -0.000471783 5 1 0.001294902 0.000528759 -0.001405737 6 6 0.000938589 -0.003441489 -0.006176664 7 1 -0.002947815 0.001787847 -0.000915544 8 1 -0.000079292 0.002729535 0.001313524 9 1 -0.001842574 0.000686640 0.001284973 10 6 0.117925618 -0.089499981 0.043619930 11 1 -0.025916321 0.049535591 -0.005228330 12 1 -0.037234177 0.033398462 -0.023914562 13 6 -0.007912485 -0.000442414 -0.002494040 14 1 -0.000687395 -0.000352188 0.001205991 15 1 0.004284385 -0.000557741 0.001197207 16 1 -0.000364277 -0.000512018 -0.000414445 17 8 -0.048534504 -0.018243216 0.006806863 18 1 0.001864729 0.014809113 -0.007490563 ------------------------------------------------------------------- Cartesian Forces: Max 0.117925618 RMS 0.024899887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055333776 RMS 0.010026579 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.01294 Eigenvalues --- 0.02571 0.04921 0.05231 0.05372 0.05832 Eigenvalues --- 0.05991 0.06075 0.06077 0.06090 0.06131 Eigenvalues --- 0.08873 0.12869 0.14460 0.14743 0.15910 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16685 Eigenvalues --- 0.21858 0.24707 0.35740 0.35740 0.35760 Eigenvalues --- 0.36001 0.37198 0.37205 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37488 Eigenvalues --- 0.41294 0.55485 0.72740 RFO step: Lambda=-5.24081025D-02 EMin= 7.65529961D-03 Quartic linear search produced a step of -0.00867. Iteration 1 RMS(Cart)= 0.06284014 RMS(Int)= 0.01908006 Iteration 2 RMS(Cart)= 0.01808153 RMS(Int)= 0.00661053 Iteration 3 RMS(Cart)= 0.00046426 RMS(Int)= 0.00659011 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00659011 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00659011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84123 0.00120 -0.00015 0.00187 0.00172 2.84295 R2 2.87045 -0.00227 -0.00022 -0.00707 -0.00728 2.86316 R3 2.86950 0.00671 -0.00021 0.01319 0.01297 2.88247 R4 2.85630 0.00143 -0.00018 0.00181 0.00163 2.85793 R5 2.06234 0.00000 -0.00009 -0.00060 -0.00070 2.06165 R6 2.05864 0.00051 -0.00008 0.00061 0.00052 2.05917 R7 2.05829 0.00040 -0.00008 0.00036 0.00028 2.05857 R8 2.06171 0.00043 -0.00009 0.00033 0.00023 2.06195 R9 2.05510 0.00137 -0.00008 0.00265 0.00257 2.05767 R10 2.05730 -0.00025 -0.00008 -0.00110 -0.00118 2.05612 R11 2.08887 -0.01178 -0.00134 -0.03471 -0.03605 2.05283 R12 2.64444 -0.05533 -0.00145 -0.15448 -0.15593 2.48850 R13 2.71622 -0.03293 -0.00003 -0.06917 -0.06921 2.64702 R14 2.05877 0.00086 -0.00009 0.00142 0.00133 2.06010 R15 2.05646 0.00177 -0.00008 0.00355 0.00347 2.05993 R16 2.05791 0.00072 -0.00008 0.00107 0.00099 2.05890 R17 1.81160 0.01000 0.00001 0.01611 0.01612 1.82772 A1 1.90979 -0.00014 0.00000 0.00124 0.00117 1.91096 A2 1.88795 -0.00133 0.00005 -0.00526 -0.00533 1.88263 A3 1.89874 0.00068 0.00003 -0.00425 -0.00427 1.89447 A4 1.93858 0.00386 -0.00006 0.02557 0.02551 1.96409 A5 1.90521 -0.00200 0.00001 -0.01037 -0.01033 1.89488 A6 1.92308 -0.00110 -0.00003 -0.00733 -0.00734 1.91574 A7 1.91021 -0.00233 0.00000 -0.01059 -0.01064 1.89957 A8 1.90539 -0.00019 0.00001 0.00004 0.00005 1.90544 A9 1.91073 -0.00235 0.00000 -0.01134 -0.01139 1.89935 A10 1.91472 0.00168 -0.00001 0.00890 0.00890 1.92362 A11 1.90746 0.00182 0.00001 0.00638 0.00629 1.91375 A12 1.91528 0.00135 -0.00001 0.00650 0.00648 1.92177 A13 1.91849 -0.00352 -0.00002 -0.01556 -0.01566 1.90283 A14 1.91853 -0.00248 -0.00002 -0.01178 -0.01189 1.90665 A15 1.90407 -0.00210 0.00002 -0.00917 -0.00922 1.89485 A16 1.90611 0.00282 0.00001 0.01204 0.01193 1.91804 A17 1.90966 0.00321 0.00000 0.01584 0.01579 1.92544 A18 1.90690 0.00213 0.00001 0.00889 0.00883 1.91572 A19 1.90301 0.02358 0.00015 0.12391 0.09335 1.99636 A20 1.65315 0.00334 0.00058 0.06731 0.06131 1.71446 A21 2.06541 0.00163 -0.00031 0.01742 -0.01042 2.05499 A22 1.29008 0.01384 -0.00172 0.15421 0.15402 1.44410 A23 2.30749 -0.02118 0.00002 -0.09204 -0.11337 2.19412 A24 1.66745 0.01057 0.00054 0.13189 0.13859 1.80604 A25 1.90264 -0.00046 0.00002 -0.00114 -0.00116 1.90148 A26 1.95612 -0.00577 -0.00011 -0.02710 -0.02726 1.92886 A27 1.89629 0.00105 0.00003 0.00477 0.00479 1.90108 A28 1.90022 0.00304 0.00002 0.01352 0.01348 1.91370 A29 1.91834 0.00033 -0.00002 0.00344 0.00342 1.92176 A30 1.89015 0.00186 0.00005 0.00681 0.00683 1.89699 A31 1.82186 0.02037 -0.00060 0.09402 0.09343 1.91529 D1 1.05660 0.00169 -0.00002 0.01273 0.01272 1.06932 D2 -3.13065 0.00221 -0.00002 0.01721 0.01716 -3.11349 D3 -1.03371 0.00232 -0.00003 0.01829 0.01821 -1.01550 D4 -1.05753 -0.00210 0.00002 -0.01591 -0.01583 -1.07335 D5 1.03840 -0.00158 0.00002 -0.01143 -0.01138 1.02702 D6 3.13535 -0.00147 0.00001 -0.01035 -0.01033 3.12502 D7 3.13671 -0.00040 0.00001 -0.00163 -0.00161 3.13510 D8 -1.05055 0.00012 0.00001 0.00285 0.00284 -1.04771 D9 1.04640 0.00023 0.00000 0.00392 0.00389 1.05029 D10 1.04556 0.00053 0.00000 0.00557 0.00552 1.05108 D11 -3.13900 0.00023 -0.00001 0.00321 0.00317 -3.13583 D12 -1.04840 0.00004 0.00000 0.00130 0.00126 -1.04714 D13 3.12873 0.00119 0.00003 0.01574 0.01581 -3.13864 D14 -1.05583 0.00088 0.00002 0.01338 0.01347 -1.04236 D15 1.03477 0.00069 0.00003 0.01147 0.01156 1.04633 D16 -1.03054 0.00097 -0.00004 0.01616 0.01609 -1.01445 D17 1.06808 0.00067 -0.00005 0.01380 0.01375 1.08183 D18 -3.12450 0.00048 -0.00004 0.01189 0.01184 -3.11266 D19 0.10032 -0.01619 0.00081 -0.20636 -0.21346 -0.11314 D20 1.40230 -0.00065 -0.00083 -0.02183 -0.01932 1.38298 D21 3.12826 0.01363 0.00004 0.17018 0.17476 -2.98017 D22 -1.99586 -0.01749 0.00081 -0.21996 -0.22706 -2.22292 D23 -0.69388 -0.00196 -0.00083 -0.03543 -0.03292 -0.72680 D24 1.03208 0.01232 0.00004 0.15658 0.16116 1.19324 D25 2.17389 -0.01680 0.00086 -0.21889 -0.22591 1.94797 D26 -2.80732 -0.00126 -0.00078 -0.03436 -0.03177 -2.83909 D27 -1.08136 0.01302 0.00009 0.15765 0.16231 -0.91906 D28 1.04077 0.00019 0.00002 0.00361 0.00359 1.04436 D29 -3.13760 -0.00001 -0.00001 0.00246 0.00244 -3.13515 D30 -1.04959 -0.00057 0.00001 -0.00271 -0.00271 -1.05230 D31 3.12374 -0.00075 0.00004 -0.00347 -0.00344 3.12029 D32 -1.05463 -0.00094 0.00002 -0.00462 -0.00459 -1.05922 D33 1.03338 -0.00150 0.00003 -0.00978 -0.00974 1.02364 D34 -1.02619 0.00204 -0.00005 0.01685 0.01680 -1.00939 D35 1.07863 0.00185 -0.00007 0.01570 0.01565 1.09429 D36 -3.11654 0.00128 -0.00006 0.01054 0.01050 -3.10605 D37 0.42404 -0.01319 -0.00003 -0.15428 -0.13734 0.28671 D38 -2.86280 0.02903 -0.00101 0.34674 0.31695 -2.54585 D39 2.14156 -0.00314 0.00086 0.00002 0.01269 2.15425 Item Value Threshold Converged? Maximum Force 0.055334 0.000450 NO RMS Force 0.010027 0.000300 NO Maximum Displacement 0.312040 0.001800 NO RMS Displacement 0.068301 0.001200 NO Predicted change in Energy=-3.825041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.688196 -1.810982 -0.724957 2 6 0 -0.303414 -2.830094 -0.233614 3 1 0 0.173572 -3.445964 0.530205 4 1 0 -1.168479 -2.315463 0.183743 5 1 0 -0.608275 -3.456218 -1.071291 6 6 0 1.876606 -2.519047 -1.342952 7 1 0 1.532223 -3.126088 -2.181689 8 1 0 2.594188 -1.778083 -1.691803 9 1 0 2.337320 -3.148890 -0.584730 10 6 0 1.081655 -0.932506 0.458311 11 1 0 0.514515 -1.121518 1.365336 12 1 0 1.941959 -1.753114 1.024520 13 6 0 0.023327 -0.967248 -1.789509 14 1 0 -0.845915 -0.471703 -1.356726 15 1 0 0.717752 -0.219948 -2.173651 16 1 0 -0.284248 -1.613115 -2.611284 17 8 0 1.846096 0.211425 0.195386 18 1 0 1.804772 0.422256 -0.747637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504426 0.000000 3 H 2.124484 1.090977 0.000000 4 H 2.127787 1.089664 1.788622 0.000000 5 H 2.123108 1.089346 1.782184 1.786130 0.000000 6 C 1.515122 2.465740 2.695963 3.412446 2.669593 7 H 2.136342 2.692986 3.050020 3.680513 2.433866 8 H 2.137446 3.410152 3.684905 4.238408 3.668370 9 H 2.128209 2.682981 2.452170 3.684532 3.001287 10 C 1.525337 2.449085 2.673435 2.655383 3.400687 11 H 2.207906 2.478887 2.493338 2.377842 3.556491 12 H 2.153124 2.790070 2.497455 3.270775 3.714389 13 C 1.512353 2.449034 3.398188 2.670545 2.666408 14 H 2.132205 2.667902 3.666891 2.424159 3.007537 15 H 2.151971 3.408722 4.244308 3.675100 3.667014 16 H 2.131438 2.671089 3.665772 3.014520 2.423551 17 O 2.505573 3.749037 4.035583 3.933568 4.591298 18 H 2.496920 3.909789 4.388259 4.147625 4.579314 6 7 8 9 10 6 C 0.000000 7 H 1.091137 0.000000 8 H 1.088874 1.784621 0.000000 9 H 1.088054 1.788570 1.780647 0.000000 10 C 2.528559 3.461852 2.761476 2.752633 0.000000 11 H 3.338144 4.199454 3.755291 3.351956 1.086309 12 H 2.489146 3.511797 2.793642 2.166607 1.316858 13 C 2.458076 2.662924 2.697467 3.400827 2.484746 14 H 3.406454 3.658123 3.695026 4.230402 2.687420 15 H 2.705339 3.018125 2.486157 3.704912 2.750889 16 H 2.664333 2.402750 3.026228 3.652143 3.428022 17 O 3.134149 4.109501 2.842405 3.484480 1.400742 18 H 3.001803 3.836865 2.521135 3.614310 1.952586 11 12 13 14 15 11 H 0.000000 12 H 1.597707 0.000000 13 C 3.196578 3.495354 0.000000 14 H 3.111696 3.883889 1.090160 0.000000 15 H 3.657672 3.752011 1.090068 1.782078 0.000000 16 H 4.085730 4.265521 1.089523 1.786675 1.771000 17 O 2.217798 2.134495 2.941355 3.181610 2.659245 18 H 2.917646 2.809199 2.487924 2.862917 1.904614 16 17 18 16 H 0.000000 17 O 3.967960 0.000000 18 H 3.461202 0.967187 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.383269 -0.000806 -0.001751 2 6 0 1.507464 -0.876383 -0.484293 3 1 0 1.519824 -1.792334 0.108253 4 1 0 1.351825 -1.110994 -1.536958 5 1 0 2.448635 -0.343433 -0.354537 6 6 0 0.613371 0.362534 1.451050 7 1 0 1.557979 0.901811 1.537500 8 1 0 -0.205300 0.991205 1.797743 9 1 0 0.646662 -0.554091 2.036329 10 6 0 -0.923877 -0.757440 -0.215125 11 1 0 -0.817030 -1.693718 -0.755528 12 1 0 -0.857101 -1.549058 0.835112 13 6 0 0.377956 1.270371 -0.821074 14 1 0 0.234457 1.014209 -1.870949 15 1 0 -0.422793 1.933140 -0.492766 16 1 0 1.330949 1.781147 -0.687007 17 8 0 -2.121588 -0.057575 -0.020820 18 1 0 -1.947777 0.893866 -0.021714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4924966 2.6255227 2.5797319 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.7214865189 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= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994538 0.097920 -0.035397 -0.007228 Ang= 11.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.323119483 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0102 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 -0.011336492 0.012124664 -0.005223618 2 6 -0.001230320 -0.003059925 0.002270563 3 1 0.000374910 0.000393673 0.000198121 4 1 -0.000105536 0.000147155 -0.000423663 5 1 0.000286688 -0.000295687 -0.000280015 6 6 0.001657374 0.001112095 0.000746191 7 1 -0.001183269 0.001297481 0.000300412 8 1 0.000395159 0.001034885 0.000929025 9 1 -0.000074653 -0.000271014 0.000476154 10 6 0.110179400 -0.077828273 0.041566758 11 1 -0.033010453 0.034504754 -0.010095038 12 1 -0.031607812 0.036275208 -0.032283945 13 6 -0.004988665 0.000693274 -0.000472700 14 1 -0.000157567 0.000136350 0.000184125 15 1 0.000618352 -0.001162879 -0.000863556 16 1 -0.000048524 -0.000194032 0.000012390 17 8 -0.029623934 -0.011712126 -0.000540765 18 1 -0.000144657 0.006804397 0.003499562 ------------------------------------------------------------------- Cartesian Forces: Max 0.110179400 RMS 0.022400173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057134978 RMS 0.008356439 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.63D-02 DEPred=-3.83D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-01 DXNew= 8.4853D-01 2.0512D+00 Trust test= 1.21D+00 RLast= 6.84D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00753 0.00766 0.00766 0.00769 0.01318 Eigenvalues --- 0.01463 0.04817 0.05430 0.05559 0.05999 Eigenvalues --- 0.06129 0.06131 0.06135 0.06186 0.06192 Eigenvalues --- 0.08426 0.11465 0.13342 0.14808 0.15109 Eigenvalues --- 0.15896 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16774 Eigenvalues --- 0.19230 0.25044 0.35472 0.35740 0.35823 Eigenvalues --- 0.36198 0.37198 0.37206 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37297 Eigenvalues --- 0.40211 0.56288 0.75100 RFO step: Lambda=-2.57549165D-02 EMin= 7.52610287D-03 Quartic linear search produced a step of 1.34367. Iteration 1 RMS(Cart)= 0.05272978 RMS(Int)= 0.06606870 Iteration 2 RMS(Cart)= 0.03994800 RMS(Int)= 0.02711018 Iteration 3 RMS(Cart)= 0.01389326 RMS(Int)= 0.02240140 Iteration 4 RMS(Cart)= 0.00035824 RMS(Int)= 0.02239861 Iteration 5 RMS(Cart)= 0.00003572 RMS(Int)= 0.02239861 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.02239861 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.02239861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84295 0.00293 0.00231 0.01005 0.01236 2.85531 R2 2.86316 -0.00186 -0.00979 -0.01179 -0.02158 2.84159 R3 2.88247 -0.00115 0.01743 -0.02332 -0.00589 2.87658 R4 2.85793 0.00252 0.00219 0.00649 0.00868 2.86661 R5 2.06165 0.00008 -0.00094 -0.00197 -0.00291 2.05874 R6 2.05917 -0.00001 0.00070 -0.00303 -0.00233 2.05684 R7 2.05857 0.00030 0.00037 -0.00124 -0.00086 2.05770 R8 2.06195 -0.00058 0.00032 -0.00610 -0.00579 2.05616 R9 2.05767 0.00067 0.00346 -0.00073 0.00272 2.06040 R10 2.05612 0.00046 -0.00158 0.00068 -0.00090 2.05522 R11 2.05283 0.00280 -0.04844 -0.03063 -0.07907 1.97376 R12 2.48850 -0.05713 -0.20953 -0.24836 -0.45788 2.03062 R13 2.64702 -0.02081 -0.09299 -0.05234 -0.14533 2.50169 R14 2.06010 0.00026 0.00179 -0.00224 -0.00045 2.05965 R15 2.05993 -0.00010 0.00466 -0.00544 -0.00078 2.05915 R16 2.05890 0.00012 0.00133 -0.00270 -0.00137 2.05753 R17 1.82772 -0.00192 0.02166 -0.01688 0.00478 1.83250 A1 1.91096 0.00130 0.00157 0.00414 0.00510 1.91606 A2 1.88263 -0.00013 -0.00716 -0.00358 -0.01123 1.87140 A3 1.89447 -0.00157 -0.00574 0.00151 -0.00430 1.89016 A4 1.96409 -0.00263 0.03428 -0.07538 -0.04133 1.92277 A5 1.89488 0.00069 -0.01388 0.02855 0.01506 1.90993 A6 1.91574 0.00234 -0.00987 0.04662 0.03702 1.95277 A7 1.89957 -0.00068 -0.01429 0.00295 -0.01143 1.88814 A8 1.90544 -0.00009 0.00006 -0.00129 -0.00124 1.90420 A9 1.89935 -0.00015 -0.01530 0.01029 -0.00509 1.89425 A10 1.92362 0.00039 0.01196 -0.00600 0.00594 1.92955 A11 1.91375 0.00033 0.00845 -0.00110 0.00719 1.92093 A12 1.92177 0.00016 0.00871 -0.00454 0.00416 1.92592 A13 1.90283 -0.00201 -0.02105 -0.00737 -0.02869 1.87414 A14 1.90665 -0.00087 -0.01597 0.00157 -0.01466 1.89199 A15 1.89485 0.00010 -0.01239 0.01067 -0.00184 1.89300 A16 1.91804 0.00133 0.01603 0.00335 0.01895 1.93699 A17 1.92544 0.00109 0.02121 -0.00311 0.01796 1.94341 A18 1.91572 0.00032 0.01186 -0.00502 0.00671 1.92243 A19 1.99636 0.00014 0.12544 -0.05575 -0.05556 1.94080 A20 1.71446 0.00061 0.08238 0.00583 0.07144 1.78591 A21 2.05499 0.00739 -0.01400 0.05412 -0.04141 2.01358 A22 1.44410 0.01747 0.20695 0.15397 0.37097 1.81507 A23 2.19412 -0.01439 -0.15233 -0.03730 -0.26783 1.92630 A24 1.80604 0.00366 0.18622 -0.03698 0.16231 1.96835 A25 1.90148 0.00021 -0.00155 0.00601 0.00443 1.90591 A26 1.92886 -0.00040 -0.03662 0.02078 -0.01595 1.91291 A27 1.90108 -0.00033 0.00643 -0.01066 -0.00431 1.89677 A28 1.91370 0.00059 0.01811 -0.00018 0.01788 1.93158 A29 1.92176 0.00010 0.00460 -0.00466 -0.00007 1.92169 A30 1.89699 -0.00017 0.00918 -0.01139 -0.00237 1.89462 A31 1.91529 0.01062 0.12554 0.01433 0.13987 2.05515 D1 1.06932 -0.00086 0.01709 -0.03069 -0.01372 1.05559 D2 -3.11349 -0.00084 0.02306 -0.03699 -0.01410 -3.12758 D3 -1.01550 -0.00078 0.02447 -0.03710 -0.01284 -1.02834 D4 -1.07335 0.00165 -0.02126 0.06132 0.04025 -1.03311 D5 1.02702 0.00167 -0.01529 0.05502 0.03988 1.06690 D6 3.12502 0.00173 -0.01388 0.05491 0.04113 -3.11703 D7 3.13510 -0.00020 -0.00216 0.00697 0.00487 3.13997 D8 -1.04771 -0.00019 0.00382 0.00067 0.00450 -1.04320 D9 1.05029 -0.00013 0.00523 0.00056 0.00576 1.05605 D10 1.05108 0.00056 0.00741 0.01339 0.02067 1.07175 D11 -3.13583 0.00044 0.00426 0.01398 0.01827 -3.11756 D12 -1.04714 0.00037 0.00169 0.01515 0.01679 -1.03035 D13 -3.13864 -0.00041 0.02124 -0.03711 -0.01576 3.12878 D14 -1.04236 -0.00054 0.01810 -0.03653 -0.01816 -1.06052 D15 1.04633 -0.00061 0.01553 -0.03535 -0.01964 1.02668 D16 -1.01445 0.00131 0.02162 -0.00745 0.01396 -1.00049 D17 1.08183 0.00119 0.01847 -0.00687 0.01156 1.09339 D18 -3.11266 0.00112 0.01590 -0.00569 0.01008 -3.10258 D19 -0.11314 -0.01691 -0.28682 -0.13792 -0.42292 -0.53606 D20 1.38298 0.00265 -0.02596 0.02838 0.00962 1.39260 D21 -2.98017 0.00991 0.23482 0.00696 0.23344 -2.74673 D22 -2.22292 -0.01681 -0.30509 -0.09365 -0.39754 -2.62046 D23 -0.72680 0.00276 -0.04423 0.07265 0.03500 -0.69180 D24 1.19324 0.01001 0.21655 0.05123 0.25882 1.45206 D25 1.94797 -0.01756 -0.30355 -0.11221 -0.41400 1.53397 D26 -2.83909 0.00200 -0.04269 0.05409 0.01854 -2.82055 D27 -0.91906 0.00926 0.21808 0.03267 0.24236 -0.67669 D28 1.04436 -0.00009 0.00482 0.00459 0.00946 1.05381 D29 -3.13515 0.00052 0.00328 0.02107 0.02438 -3.11077 D30 -1.05230 -0.00014 -0.00364 0.01301 0.00947 -1.04282 D31 3.12029 0.00097 -0.00463 0.02665 0.02175 -3.14114 D32 -1.05922 0.00158 -0.00617 0.04313 0.03668 -1.02254 D33 1.02364 0.00092 -0.01309 0.03508 0.02177 1.04541 D34 -1.00939 -0.00035 0.02257 -0.01841 0.00434 -1.00505 D35 1.09429 0.00026 0.02103 -0.00193 0.01927 1.11355 D36 -3.10605 -0.00040 0.01411 -0.00999 0.00436 -3.10169 D37 0.28671 -0.00841 -0.18453 -0.09810 -0.21884 0.06787 D38 -2.54585 0.01866 0.42588 0.06562 0.39571 -2.15014 D39 2.15425 -0.00235 0.01706 -0.09188 -0.04283 2.11142 Item Value Threshold Converged? Maximum Force 0.057135 0.000450 NO RMS Force 0.008356 0.000300 NO Maximum Displacement 0.318868 0.001800 NO RMS Displacement 0.083332 0.001200 NO Predicted change in Energy=-6.255006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.726718 -1.835259 -0.720191 2 6 0 -0.287251 -2.839441 -0.223703 3 1 0 0.196769 -3.472360 0.519273 4 1 0 -1.128701 -2.307913 0.216892 5 1 0 -0.619858 -3.441662 -1.067730 6 6 0 1.887924 -2.553500 -1.350151 7 1 0 1.500681 -3.118577 -2.195513 8 1 0 2.615567 -1.810484 -1.677642 9 1 0 2.332043 -3.209812 -0.605280 10 6 0 1.196703 -1.035061 0.486438 11 1 0 0.440997 -0.952780 1.202712 12 1 0 1.911269 -1.698763 0.937621 13 6 0 0.056021 -0.953899 -1.756771 14 1 0 -0.784502 -0.434915 -1.296224 15 1 0 0.778387 -0.240556 -2.152595 16 1 0 -0.294367 -1.581907 -2.574275 17 8 0 1.704883 0.156562 0.213808 18 1 0 1.688567 0.454028 -0.709011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510965 0.000000 3 H 2.120664 1.089438 0.000000 4 H 2.131690 1.088431 1.790040 0.000000 5 H 2.124755 1.088888 1.785049 1.787333 0.000000 6 C 1.503702 2.466179 2.683106 3.408220 2.675363 7 H 2.102975 2.676314 3.032394 3.659307 2.423421 8 H 2.117800 3.405737 3.665903 4.225663 3.674331 9 H 2.116524 2.672729 2.427539 3.669624 2.996888 10 C 1.522221 2.441764 2.634649 2.664641 3.392206 11 H 2.134938 2.474772 2.622026 2.296122 3.531976 12 H 2.042090 2.735565 2.502034 3.183070 3.669569 13 C 1.516947 2.454262 3.397475 2.670630 2.668437 14 H 2.139290 2.679422 3.672192 2.432306 3.019908 15 H 2.144185 3.407406 4.233405 3.677692 3.657745 16 H 2.131767 2.665827 3.658561 3.002301 2.415432 17 O 2.407595 3.624369 3.941674 3.755376 4.471463 18 H 2.483165 3.871217 4.376147 4.052482 4.542455 6 7 8 9 10 6 C 0.000000 7 H 1.088075 0.000000 8 H 1.090314 1.795067 0.000000 9 H 1.087576 1.796755 1.785627 0.000000 10 C 2.481230 3.409737 2.701425 2.685217 0.000000 11 H 3.342606 4.166719 3.709562 3.455298 1.044467 12 H 2.442339 3.464244 2.710741 2.200196 1.074556 13 C 2.465751 2.639198 2.700235 3.405195 2.517882 14 H 3.410743 3.637695 3.687565 4.229694 2.731892 15 H 2.687880 2.967585 2.462821 3.691140 2.787602 16 H 2.684189 2.393118 3.053508 3.664021 3.448231 17 O 3.134312 4.071003 2.876839 3.520897 1.323835 18 H 3.081562 3.874080 2.631651 3.721363 1.971906 11 12 13 14 15 11 H 0.000000 12 H 1.669870 0.000000 13 C 2.984418 3.355073 0.000000 14 H 2.831027 3.722171 1.089921 0.000000 15 H 3.446619 3.599892 1.089654 1.792699 0.000000 16 H 3.898999 4.148723 1.088797 1.785844 1.768569 17 O 1.950892 2.002182 2.799116 2.971040 2.572151 18 H 2.681460 2.719467 2.396928 2.692788 1.842500 16 17 18 16 H 0.000000 17 O 3.846126 0.000000 18 H 3.399451 0.969715 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.369757 0.002539 0.008774 2 6 0 1.453759 -0.830679 -0.634424 3 1 0 1.517521 -1.777407 -0.099152 4 1 0 1.200802 -0.998883 -1.679605 5 1 0 2.396991 -0.292450 -0.555041 6 6 0 0.713886 0.260882 1.449591 7 1 0 1.649177 0.816648 1.465762 8 1 0 -0.093035 0.841477 1.897446 9 1 0 0.813106 -0.696001 1.956889 10 6 0 -0.925570 -0.791232 -0.087206 11 1 0 -0.936480 -1.394678 -0.939640 12 1 0 -0.827576 -1.489098 0.723997 13 6 0 0.280292 1.322601 -0.733223 14 1 0 0.030329 1.131067 -1.776660 15 1 0 -0.475220 1.953913 -0.266326 16 1 0 1.243019 1.826624 -0.665435 17 8 0 -2.036472 -0.074778 -0.015596 18 1 0 -1.949357 0.889809 0.032689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5197510 2.7250484 2.6850702 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.8338163401 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= 150 RedAO= T EigKep= 4.27D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999031 -0.034814 -0.026687 -0.003615 Ang= -5.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.366556250 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0086 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 -0.018251628 -0.000495593 -0.006748105 2 6 0.002779375 -0.001651872 -0.001702987 3 1 -0.000786109 -0.000900888 0.001201995 4 1 -0.000550384 0.000146900 0.000122953 5 1 -0.000369178 -0.001380343 0.000167748 6 6 -0.001350758 0.003245462 -0.001218507 7 1 0.003163995 -0.001717536 -0.001661631 8 1 0.001000566 -0.001085158 -0.000491983 9 1 0.000906921 -0.002074129 -0.000764716 10 6 0.011200069 -0.032086619 -0.006316917 11 1 -0.039466591 0.002318125 0.017137889 12 1 0.016665539 -0.007756593 0.006472422 13 6 0.000602790 -0.001659391 0.004121239 14 1 0.000414804 0.000747303 0.000252071 15 1 -0.001031844 -0.000304976 -0.002184088 16 1 -0.000099345 -0.000878121 -0.000004489 17 8 0.024179488 0.047998752 -0.017874985 18 1 0.000992290 -0.002465321 0.009492091 ------------------------------------------------------------------- Cartesian Forces: Max 0.047998752 RMS 0.011546550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052375769 RMS 0.008142189 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.34D-02 DEPred=-6.26D-02 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 1.4270D+00 3.5712D+00 Trust test= 6.94D-01 RLast= 1.19D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.00766 0.00766 0.00769 0.01333 Eigenvalues --- 0.03934 0.04816 0.05344 0.05650 0.06055 Eigenvalues --- 0.06170 0.06189 0.06272 0.06279 0.06348 Eigenvalues --- 0.07956 0.12027 0.14235 0.14721 0.15058 Eigenvalues --- 0.15756 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16043 0.16766 Eigenvalues --- 0.19995 0.23553 0.35446 0.35747 0.35832 Eigenvalues --- 0.36361 0.37198 0.37206 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37266 0.37363 Eigenvalues --- 0.44327 0.56289 0.74243 RFO step: Lambda=-1.59153445D-02 EMin= 7.60984888D-03 Quartic linear search produced a step of -0.08875. Iteration 1 RMS(Cart)= 0.05652872 RMS(Int)= 0.00353944 Iteration 2 RMS(Cart)= 0.00334898 RMS(Int)= 0.00107495 Iteration 3 RMS(Cart)= 0.00002656 RMS(Int)= 0.00107475 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00107475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85531 0.00173 -0.00110 0.00616 0.00506 2.86037 R2 2.84159 0.00539 0.00192 0.01331 0.01523 2.85681 R3 2.87658 0.01546 0.00052 0.04303 0.04355 2.92013 R4 2.86661 -0.00266 -0.00077 -0.00244 -0.00321 2.86340 R5 2.05874 0.00099 0.00026 0.00293 0.00319 2.06193 R6 2.05684 0.00055 0.00021 0.00214 0.00234 2.05918 R7 2.05770 0.00075 0.00008 0.00257 0.00264 2.06034 R8 2.05616 0.00106 0.00051 0.00330 0.00382 2.05998 R9 2.06040 0.00008 -0.00024 0.00151 0.00127 2.06166 R10 2.05522 0.00110 0.00008 0.00297 0.00305 2.05827 R11 1.97376 0.04049 0.00702 0.07532 0.08234 2.05609 R12 2.03062 0.01859 0.04064 0.06481 0.10545 2.13607 R13 2.50169 0.05238 0.01290 0.08673 0.09962 2.60131 R14 2.05965 0.00014 0.00004 0.00144 0.00148 2.06113 R15 2.05915 -0.00009 0.00007 0.00121 0.00128 2.06043 R16 2.05753 0.00054 0.00012 0.00228 0.00240 2.05993 R17 1.83250 -0.00981 -0.00042 -0.01172 -0.01214 1.82035 A1 1.91606 -0.00006 -0.00045 -0.00397 -0.00441 1.91164 A2 1.87140 0.00020 0.00100 0.00127 0.00231 1.87370 A3 1.89016 -0.00057 0.00038 -0.00285 -0.00251 1.88766 A4 1.92277 -0.00061 0.00367 0.00188 0.00558 1.92835 A5 1.90993 -0.00007 -0.00134 -0.00536 -0.00676 1.90318 A6 1.95277 0.00110 -0.00329 0.00890 0.00560 1.95837 A7 1.88814 0.00163 0.00101 0.00434 0.00535 1.89350 A8 1.90420 -0.00034 0.00011 -0.00218 -0.00207 1.90213 A9 1.89425 0.00133 0.00045 0.00375 0.00420 1.89845 A10 1.92955 -0.00084 -0.00053 -0.00228 -0.00280 1.92676 A11 1.92093 -0.00122 -0.00064 -0.00267 -0.00332 1.91761 A12 1.92592 -0.00047 -0.00037 -0.00075 -0.00112 1.92481 A13 1.87414 0.00503 0.00255 0.01880 0.02129 1.89543 A14 1.89199 0.00124 0.00130 0.00213 0.00340 1.89539 A15 1.89300 0.00145 0.00016 0.00442 0.00455 1.89755 A16 1.93699 -0.00277 -0.00168 -0.00916 -0.01089 1.92610 A17 1.94341 -0.00315 -0.00159 -0.01076 -0.01243 1.93098 A18 1.92243 -0.00141 -0.00060 -0.00417 -0.00477 1.91766 A19 1.94080 -0.01641 0.00493 -0.12208 -0.11099 1.82981 A20 1.78591 0.00322 -0.00634 0.06210 0.05601 1.84192 A21 2.01358 0.00961 0.00368 0.02345 0.02907 2.04265 A22 1.81507 0.00601 -0.03292 0.10094 0.06941 1.88448 A23 1.92630 0.00427 0.02377 -0.05526 -0.02843 1.89787 A24 1.96835 -0.00761 -0.01440 0.00641 -0.01065 1.95770 A25 1.90591 -0.00011 -0.00039 -0.00022 -0.00063 1.90529 A26 1.91291 0.00302 0.00142 0.00727 0.00869 1.92160 A27 1.89677 -0.00160 0.00038 -0.00739 -0.00700 1.88977 A28 1.93158 -0.00087 -0.00159 0.00219 0.00058 1.93216 A29 1.92169 0.00054 0.00001 0.00234 0.00233 1.92402 A30 1.89462 -0.00099 0.00021 -0.00433 -0.00409 1.89052 A31 2.05515 0.00160 -0.01241 0.02744 0.01502 2.07018 D1 1.05559 0.00038 0.00122 0.01803 0.01927 1.07486 D2 -3.12758 0.00013 0.00125 0.01659 0.01785 -3.10974 D3 -1.02834 0.00016 0.00114 0.01663 0.01778 -1.01056 D4 -1.03311 0.00103 -0.00357 0.01726 0.01368 -1.01942 D5 1.06690 0.00079 -0.00354 0.01581 0.01226 1.07916 D6 -3.11703 0.00081 -0.00365 0.01586 0.01219 -3.10484 D7 3.13997 -0.00008 -0.00043 0.00751 0.00708 -3.13613 D8 -1.04320 -0.00033 -0.00040 0.00607 0.00567 -1.03754 D9 1.05605 -0.00030 -0.00051 0.00611 0.00559 1.06164 D10 1.07175 0.00000 -0.00183 0.01417 0.01236 1.08410 D11 -3.11756 0.00022 -0.00162 0.01506 0.01346 -3.10410 D12 -1.03035 0.00008 -0.00149 0.01380 0.01230 -1.01804 D13 3.12878 -0.00016 0.00140 0.01445 0.01585 -3.13856 D14 -1.06052 0.00007 0.00161 0.01534 0.01695 -1.04357 D15 1.02668 -0.00008 0.00174 0.01408 0.01580 1.04248 D16 -1.00049 0.00078 -0.00124 0.02327 0.02203 -0.97846 D17 1.09339 0.00100 -0.00103 0.02415 0.02314 1.11653 D18 -3.10258 0.00086 -0.00089 0.02290 0.02198 -3.08060 D19 -0.53606 -0.00265 0.03753 -0.16948 -0.13145 -0.66752 D20 1.39260 -0.00043 -0.00085 -0.07006 -0.07237 1.32023 D21 -2.74673 -0.00218 -0.02072 -0.00502 -0.02483 -2.77157 D22 -2.62046 -0.00235 0.03528 -0.16650 -0.13067 -2.75113 D23 -0.69180 -0.00013 -0.00311 -0.06709 -0.07159 -0.76339 D24 1.45206 -0.00188 -0.02297 -0.00205 -0.02405 1.42800 D25 1.53397 -0.00259 0.03674 -0.16707 -0.12984 1.40414 D26 -2.82055 -0.00037 -0.00165 -0.06765 -0.07076 -2.89130 D27 -0.67669 -0.00212 -0.02151 -0.00261 -0.02322 -0.69991 D28 1.05381 0.00052 -0.00084 0.02407 0.02321 1.07703 D29 -3.11077 0.00127 -0.00216 0.03117 0.02901 -3.08176 D30 -1.04282 0.00088 -0.00084 0.02579 0.02492 -1.01790 D31 -3.14114 0.00006 -0.00193 0.01446 0.01255 -3.12859 D32 -1.02254 0.00081 -0.00326 0.02156 0.01835 -1.00419 D33 1.04541 0.00042 -0.00193 0.01617 0.01426 1.05967 D34 -1.00505 -0.00002 -0.00039 0.01908 0.01867 -0.98638 D35 1.11355 0.00073 -0.00171 0.02618 0.02446 1.13802 D36 -3.10169 0.00034 -0.00039 0.02079 0.02038 -3.08131 D37 0.06787 -0.00574 0.01942 -0.07547 -0.05889 0.00899 D38 -2.15014 0.00526 -0.03512 0.12199 0.09136 -2.05878 D39 2.11142 -0.00032 0.00380 0.02786 0.03001 2.14143 Item Value Threshold Converged? Maximum Force 0.052376 0.000450 NO RMS Force 0.008142 0.000300 NO Maximum Displacement 0.233748 0.001800 NO RMS Displacement 0.056779 0.001200 NO Predicted change in Energy=-9.305622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.722433 -1.839774 -0.724127 2 6 0 -0.281698 -2.854843 -0.221655 3 1 0 0.205682 -3.483070 0.525575 4 1 0 -1.128050 -2.328277 0.218575 5 1 0 -0.612441 -3.466560 -1.061380 6 6 0 1.881687 -2.556661 -1.378059 7 1 0 1.506018 -3.115252 -2.235470 8 1 0 2.613172 -1.813960 -1.699892 9 1 0 2.332713 -3.229094 -0.649536 10 6 0 1.208331 -1.028215 0.497806 11 1 0 0.322388 -0.897600 1.115763 12 1 0 1.921264 -1.709874 1.049872 13 6 0 0.035902 -0.966934 -1.755048 14 1 0 -0.792806 -0.438544 -1.282096 15 1 0 0.748629 -0.261593 -2.183227 16 1 0 -0.333539 -1.608800 -2.554903 17 8 0 1.759904 0.208136 0.248595 18 1 0 1.812261 0.514616 -0.663137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513645 0.000000 3 H 2.128193 1.091128 0.000000 4 H 2.133450 1.089672 1.790708 0.000000 5 H 2.131211 1.090288 1.785503 1.788805 0.000000 6 C 1.511761 2.471116 2.700194 3.414661 2.673738 7 H 2.127206 2.705401 3.074010 3.685103 2.447402 8 H 2.127833 3.413047 3.678945 4.235773 3.680130 9 H 2.128091 2.675498 2.443287 3.679940 2.983276 10 C 1.545265 2.464625 2.651865 2.688271 3.419326 11 H 2.105451 2.446304 2.654542 2.226107 3.494769 12 H 2.145027 2.789404 2.522366 3.220526 3.736708 13 C 1.515247 2.452828 3.400148 2.665188 2.673884 14 H 2.137925 2.687800 3.678830 2.436287 3.041402 15 H 2.149491 3.410906 4.243855 3.682629 3.658259 16 H 2.126068 2.645629 3.645955 2.973394 2.399931 17 O 2.493285 3.710944 4.014638 3.843770 4.565900 18 H 2.595110 3.991594 4.469410 4.183883 4.678412 6 7 8 9 10 6 C 0.000000 7 H 1.090094 0.000000 8 H 1.090986 1.790528 0.000000 9 H 1.089190 1.792085 1.784519 0.000000 10 C 2.511657 3.451831 2.724124 2.724793 0.000000 11 H 3.376840 4.189240 3.743704 3.548739 1.088038 12 H 2.571666 3.597359 2.837389 2.316314 1.130358 13 C 2.465009 2.647134 2.713450 3.408058 2.540412 14 H 3.412995 3.654898 3.696891 4.237471 2.742318 15 H 2.683179 2.952920 2.473858 3.696970 2.826123 16 H 2.681534 2.399043 3.075100 3.655772 3.468929 17 O 3.210130 4.156915 2.934883 3.598513 1.376554 18 H 3.154152 3.967614 2.671813 3.779737 2.023078 11 12 13 14 15 11 H 0.000000 12 H 1.794585 0.000000 13 C 2.885903 3.460365 0.000000 14 H 2.684049 3.797437 1.090705 0.000000 15 H 3.386668 3.731691 1.090331 1.794260 0.000000 16 H 3.796029 4.253088 1.090068 1.788984 1.767540 17 O 2.010245 2.084908 2.892672 3.045904 2.675272 18 H 2.716351 2.809739 2.557872 2.842181 2.011091 16 17 18 16 H 0.000000 17 O 3.942507 0.000000 18 H 3.562602 0.963289 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.383805 0.001359 0.007078 2 6 0 1.464815 -0.919255 -0.517334 3 1 0 1.504287 -1.804500 0.119332 4 1 0 1.225163 -1.199366 -1.542756 5 1 0 2.419938 -0.394628 -0.482222 6 6 0 0.727171 0.433797 1.414386 7 1 0 1.663807 0.990870 1.388189 8 1 0 -0.079251 1.064725 1.791035 9 1 0 0.825512 -0.453381 2.038549 10 6 0 -0.942920 -0.790762 -0.006767 11 1 0 -0.903197 -1.385018 -0.917321 12 1 0 -0.882948 -1.497156 0.873642 13 6 0 0.330266 1.223826 -0.886612 14 1 0 0.069613 0.915506 -1.899842 15 1 0 -0.398202 1.937876 -0.501530 16 1 0 1.312087 1.697311 -0.877345 17 8 0 -2.108716 -0.058763 -0.006904 18 1 0 -2.049707 0.902716 -0.006086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4878234 2.6196568 2.5832485 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.1288211331 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= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998329 0.057349 0.003231 0.006393 Ang= 6.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.373561205 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.001678764 -0.000873219 -0.005726397 2 6 0.003470368 -0.000754657 0.000533571 3 1 -0.000819070 0.000080286 0.000326423 4 1 -0.000160462 -0.000336397 -0.000265570 5 1 0.000391248 -0.000036421 0.000255074 6 6 -0.000342101 0.003054777 0.000633501 7 1 0.001032167 -0.000182514 -0.000067456 8 1 0.000168879 -0.000597721 0.000107751 9 1 0.000101622 -0.000769484 -0.000324262 10 6 0.005275082 -0.008771015 0.009573788 11 1 -0.004587454 0.000116620 0.002420339 12 1 -0.009975534 0.013034093 -0.011881000 13 6 0.000945391 0.000137745 0.003710615 14 1 0.000722667 0.000529258 -0.000159983 15 1 -0.000367030 -0.000127581 0.000239609 16 1 -0.000485366 -0.000295081 0.000718481 17 8 0.007021979 -0.000435710 0.000324203 18 1 -0.000713622 -0.003772979 -0.000418686 ------------------------------------------------------------------- Cartesian Forces: Max 0.013034093 RMS 0.003794511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019954320 RMS 0.002647301 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.00D-03 DEPred=-9.31D-03 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.4000D+00 1.1348D+00 Trust test= 7.53D-01 RLast= 3.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.00766 0.00766 0.00769 0.01340 Eigenvalues --- 0.04319 0.04780 0.05412 0.05635 0.06014 Eigenvalues --- 0.06163 0.06199 0.06220 0.06228 0.06230 Eigenvalues --- 0.07778 0.12147 0.14101 0.14761 0.15034 Eigenvalues --- 0.15823 0.15932 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16067 0.16591 Eigenvalues --- 0.23795 0.25646 0.35468 0.35686 0.35791 Eigenvalues --- 0.36265 0.37198 0.37206 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37269 0.37393 Eigenvalues --- 0.45920 0.56246 0.69088 RFO step: Lambda=-3.51600954D-03 EMin= 7.39757363D-03 Quartic linear search produced a step of -0.11214. Iteration 1 RMS(Cart)= 0.06536813 RMS(Int)= 0.00243360 Iteration 2 RMS(Cart)= 0.00344546 RMS(Int)= 0.00014343 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00014329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86037 -0.00093 -0.00057 -0.00199 -0.00256 2.85781 R2 2.85681 -0.00013 -0.00171 0.00172 0.00001 2.85683 R3 2.92013 -0.00083 -0.00488 0.01145 0.00657 2.92670 R4 2.86340 -0.00330 0.00036 -0.01100 -0.01064 2.85276 R5 2.06193 -0.00019 -0.00036 -0.00038 -0.00074 2.06120 R6 2.05918 -0.00014 -0.00026 -0.00032 -0.00058 2.05860 R7 2.06034 -0.00029 -0.00030 -0.00062 -0.00092 2.05943 R8 2.05998 -0.00021 -0.00043 -0.00008 -0.00051 2.05947 R9 2.06166 -0.00033 -0.00014 -0.00081 -0.00095 2.06072 R10 2.05827 0.00030 -0.00034 0.00074 0.00040 2.05867 R11 2.05609 0.00512 -0.00923 0.00656 -0.00267 2.05342 R12 2.13607 -0.01995 -0.01182 -0.05043 -0.06225 2.07381 R13 2.60131 -0.00124 -0.01117 0.02298 0.01181 2.61312 R14 2.06113 -0.00036 -0.00017 -0.00104 -0.00120 2.05993 R15 2.06043 -0.00042 -0.00014 -0.00087 -0.00102 2.05941 R16 2.05993 -0.00019 -0.00027 -0.00036 -0.00062 2.05930 R17 1.82035 -0.00084 0.00136 -0.00318 -0.00182 1.81854 A1 1.91164 -0.00070 0.00049 -0.00097 -0.00052 1.91113 A2 1.87370 0.00072 -0.00026 0.00325 0.00303 1.87673 A3 1.88766 0.00079 0.00028 0.00918 0.00946 1.89711 A4 1.92835 -0.00045 -0.00063 -0.00268 -0.00331 1.92504 A5 1.90318 0.00121 0.00076 0.00526 0.00595 1.90913 A6 1.95837 -0.00156 -0.00063 -0.01367 -0.01429 1.94408 A7 1.89350 0.00101 -0.00060 0.00653 0.00593 1.89943 A8 1.90213 0.00030 0.00023 0.00086 0.00109 1.90322 A9 1.89845 -0.00031 -0.00047 -0.00178 -0.00225 1.89620 A10 1.92676 -0.00058 0.00031 -0.00274 -0.00243 1.92432 A11 1.91761 -0.00028 0.00037 -0.00168 -0.00130 1.91631 A12 1.92481 -0.00011 0.00013 -0.00103 -0.00091 1.92390 A13 1.89543 0.00130 -0.00239 0.01258 0.01018 1.90561 A14 1.89539 0.00047 -0.00038 0.00272 0.00233 1.89772 A15 1.89755 0.00040 -0.00051 0.00220 0.00168 1.89923 A16 1.92610 -0.00074 0.00122 -0.00565 -0.00444 1.92166 A17 1.93098 -0.00095 0.00139 -0.00844 -0.00705 1.92393 A18 1.91766 -0.00041 0.00054 -0.00290 -0.00236 1.91530 A19 1.82981 0.00092 0.01245 -0.00499 0.00758 1.83739 A20 1.84192 0.00067 -0.00628 0.00165 -0.00543 1.83650 A21 2.04265 -0.00413 -0.00326 -0.01909 -0.02256 2.02008 A22 1.88448 0.00096 -0.00778 0.02921 0.02130 1.90578 A23 1.89787 0.00403 0.00319 0.03014 0.03376 1.93162 A24 1.95770 -0.00203 0.00119 -0.03181 -0.03105 1.92665 A25 1.90529 0.00028 0.00007 0.00037 0.00045 1.90573 A26 1.92160 0.00015 -0.00097 -0.00008 -0.00105 1.92055 A27 1.88977 -0.00055 0.00078 -0.00370 -0.00291 1.88686 A28 1.93216 -0.00043 -0.00007 -0.00196 -0.00202 1.93014 A29 1.92402 0.00010 -0.00026 0.00135 0.00109 1.92511 A30 1.89052 0.00045 0.00046 0.00398 0.00444 1.89496 A31 2.07018 -0.00663 -0.00168 -0.02486 -0.02655 2.04363 D1 1.07486 -0.00043 -0.00216 0.01730 0.01514 1.09000 D2 -3.10974 -0.00035 -0.00200 0.01837 0.01637 -3.09336 D3 -1.01056 -0.00049 -0.00199 0.01656 0.01458 -0.99598 D4 -1.01942 0.00009 -0.00153 0.01916 0.01763 -1.00180 D5 1.07916 0.00016 -0.00138 0.02022 0.01886 1.09802 D6 -3.10484 0.00002 -0.00137 0.01842 0.01706 -3.08778 D7 -3.13613 0.00110 -0.00079 0.02843 0.02762 -3.10850 D8 -1.03754 0.00117 -0.00064 0.02950 0.02885 -1.00868 D9 1.06164 0.00103 -0.00063 0.02770 0.02706 1.08870 D10 1.08410 0.00046 -0.00139 0.02341 0.02202 1.10612 D11 -3.10410 0.00059 -0.00151 0.02553 0.02401 -3.08008 D12 -1.01804 0.00060 -0.00138 0.02489 0.02350 -0.99454 D13 -3.13856 0.00064 -0.00178 0.02519 0.02342 -3.11514 D14 -1.04357 0.00077 -0.00190 0.02730 0.02542 -1.01815 D15 1.04248 0.00078 -0.00177 0.02667 0.02491 1.06739 D16 -0.97846 -0.00081 -0.00247 0.00979 0.00731 -0.97115 D17 1.11653 -0.00067 -0.00259 0.01190 0.00930 1.12584 D18 -3.08060 -0.00066 -0.00246 0.01127 0.00879 -3.07181 D19 -0.66752 -0.00113 0.01474 -0.12113 -0.10657 -0.77408 D20 1.32023 0.00061 0.00812 -0.08993 -0.08178 1.23844 D21 -2.77157 -0.00445 0.00278 -0.14426 -0.14135 -2.91292 D22 -2.75113 -0.00046 0.01465 -0.12040 -0.10589 -2.85702 D23 -0.76339 0.00128 0.00803 -0.08920 -0.08110 -0.84449 D24 1.42800 -0.00378 0.00270 -0.14352 -0.14067 1.28734 D25 1.40414 -0.00061 0.01456 -0.11574 -0.10137 1.30277 D26 -2.89130 0.00113 0.00793 -0.08454 -0.07659 -2.96789 D27 -0.69991 -0.00393 0.00260 -0.13887 -0.13615 -0.83607 D28 1.07703 0.00043 -0.00260 0.02737 0.02473 1.10176 D29 -3.08176 0.00018 -0.00325 0.02513 0.02184 -3.05992 D30 -1.01790 0.00048 -0.00279 0.02771 0.02488 -0.99302 D31 -3.12859 0.00074 -0.00141 0.03447 0.03308 -3.09550 D32 -1.00419 0.00049 -0.00206 0.03223 0.03020 -0.97399 D33 1.05967 0.00079 -0.00160 0.03481 0.03323 1.09290 D34 -0.98638 -0.00003 -0.00209 0.02558 0.02349 -0.96289 D35 1.13802 -0.00028 -0.00274 0.02334 0.02060 1.15862 D36 -3.08131 0.00002 -0.00229 0.02592 0.02364 -3.05767 D37 0.00899 0.00137 0.00660 -0.00483 0.00130 0.01029 D38 -2.05878 -0.00017 -0.01024 -0.00871 -0.01904 -2.07782 D39 2.14143 -0.00277 -0.00337 -0.04522 -0.04802 2.09342 Item Value Threshold Converged? Maximum Force 0.019954 0.000450 NO RMS Force 0.002647 0.000300 NO Maximum Displacement 0.291871 0.001800 NO RMS Displacement 0.065311 0.001200 NO Predicted change in Energy=-2.237361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.705328 -1.836290 -0.721508 2 6 0 -0.270117 -2.879243 -0.223738 3 1 0 0.223591 -3.490298 0.532949 4 1 0 -1.138423 -2.378816 0.203265 5 1 0 -0.570889 -3.504292 -1.064285 6 6 0 1.883485 -2.519611 -1.377600 7 1 0 1.536844 -3.069923 -2.252080 8 1 0 2.607431 -1.760365 -1.675263 9 1 0 2.338935 -3.200925 -0.659847 10 6 0 1.175223 -1.014414 0.504184 11 1 0 0.273235 -0.809948 1.074589 12 1 0 1.818345 -1.694123 1.077515 13 6 0 0.004956 -0.962917 -1.734248 14 1 0 -0.815154 -0.435777 -1.246608 15 1 0 0.710757 -0.255348 -2.168805 16 1 0 -0.376855 -1.604288 -2.528220 17 8 0 1.848445 0.159071 0.218099 18 1 0 1.966712 0.381207 -0.710741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512289 0.000000 3 H 2.131074 1.090739 0.000000 4 H 2.132829 1.089364 1.788621 0.000000 5 H 2.128017 1.089803 1.783971 1.787589 0.000000 6 C 1.511767 2.469561 2.710660 3.413339 2.663027 7 H 2.134460 2.723166 3.107689 3.696403 2.458062 8 H 2.129180 3.411611 3.681244 4.235891 3.676451 9 H 2.129484 2.664736 2.445645 3.675982 2.953417 10 C 1.548742 2.469102 2.652627 2.702796 3.421768 11 H 2.113302 2.502572 2.734979 2.283272 3.542149 12 H 2.120260 2.731198 2.462933 3.158417 3.684082 13 C 1.509616 2.455526 3.402298 2.658202 2.690545 14 H 2.132846 2.704413 3.684550 2.445820 3.083616 15 H 2.143379 3.410311 4.242841 3.681752 3.663088 16 H 2.118761 2.635818 3.645315 2.939539 2.406402 17 O 2.484159 3.730265 4.007141 3.919500 4.573611 18 H 2.551176 3.983856 4.424227 4.253822 4.654194 6 7 8 9 10 6 C 0.000000 7 H 1.089825 0.000000 8 H 1.090484 1.787126 0.000000 9 H 1.089400 1.787656 1.782799 0.000000 10 C 2.511646 3.457294 2.712499 2.736791 0.000000 11 H 3.395450 4.215557 3.730073 3.604463 1.086623 12 H 2.590996 3.613623 2.864407 2.357943 1.097415 13 C 2.465637 2.655994 2.722550 3.407414 2.526411 14 H 3.412063 3.671728 3.694911 4.235399 2.713244 15 H 2.669866 2.934482 2.471039 3.688406 2.817229 16 H 2.696457 2.426228 3.107709 3.662728 3.457220 17 O 3.118144 4.077411 2.800913 3.507270 1.382802 18 H 2.977646 3.804052 2.434574 3.601779 2.012525 11 12 13 14 15 11 H 0.000000 12 H 1.780207 0.000000 13 C 2.825763 3.424771 0.000000 14 H 2.590860 3.730992 1.090069 0.000000 15 H 3.319429 3.719599 1.089793 1.792040 0.000000 16 H 3.746174 4.222357 1.089737 1.788868 1.769666 17 O 2.038102 2.042996 2.910149 3.097414 2.676450 18 H 2.733884 2.743514 2.588962 2.948457 2.026962 16 17 18 16 H 0.000000 17 O 3.950147 0.000000 18 H 3.568995 0.962328 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.386425 0.004542 0.002872 2 6 0 1.517003 -0.953873 -0.297547 3 1 0 1.516753 -1.745007 0.453331 4 1 0 1.370283 -1.376553 -1.290789 5 1 0 2.458280 -0.406178 -0.256328 6 6 0 0.615752 0.648682 1.351179 7 1 0 1.529802 1.241023 1.314254 8 1 0 -0.236347 1.288437 1.583117 9 1 0 0.704030 -0.133799 2.103988 10 6 0 -0.928218 -0.814094 0.015211 11 1 0 -0.869096 -1.463706 -0.853845 12 1 0 -0.879069 -1.424459 0.925902 13 6 0 0.360322 1.071868 -1.064402 14 1 0 0.148151 0.609464 -2.028464 15 1 0 -0.393615 1.821363 -0.824639 16 1 0 1.336673 1.555492 -1.083743 17 8 0 -2.096455 -0.074576 -0.006632 18 1 0 -2.008327 0.883243 -0.036469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5062481 2.6332847 2.6004938 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6125156524 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= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997173 0.071848 0.020415 -0.008175 Ang= 8.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.376204116 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0096 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 -0.000024741 -0.000456680 -0.001099621 2 6 0.002503312 -0.000187195 0.000422165 3 1 -0.000157467 0.000162531 0.000237893 4 1 -0.000408913 0.000018378 -0.000094515 5 1 -0.000038210 -0.000113830 -0.000008956 6 6 0.000464699 0.002475072 0.001309121 7 1 -0.000317429 0.000248496 -0.000067822 8 1 0.000302577 -0.000506441 0.000039088 9 1 0.000099129 -0.000372587 0.000147077 10 6 0.004433427 -0.001346620 -0.004587183 11 1 -0.005100352 0.002734306 0.001901532 12 1 -0.000881040 0.000228687 -0.000949727 13 6 0.000110686 -0.000584047 0.001385936 14 1 0.000320339 0.000631644 -0.000031087 15 1 -0.000651160 0.000343688 0.000120788 16 1 -0.000698365 0.000127535 -0.000030602 17 8 0.000790423 -0.001910284 0.002259959 18 1 -0.000746915 -0.001492651 -0.000954047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005100352 RMS 0.001460611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005746777 RMS 0.001018355 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.64D-03 DEPred=-2.24D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 2.4000D+00 1.1048D+00 Trust test= 1.18D+00 RLast= 3.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00766 0.00768 0.00770 0.01343 Eigenvalues --- 0.04309 0.04857 0.05264 0.05634 0.06004 Eigenvalues --- 0.06132 0.06150 0.06197 0.06209 0.06232 Eigenvalues --- 0.07630 0.11914 0.14051 0.14762 0.15059 Eigenvalues --- 0.15683 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16053 0.16250 0.16426 Eigenvalues --- 0.23846 0.29649 0.35401 0.35758 0.36021 Eigenvalues --- 0.36397 0.37203 0.37206 0.37225 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37278 0.37399 Eigenvalues --- 0.44450 0.56254 0.66676 RFO step: Lambda=-1.10247055D-03 EMin= 5.60796099D-03 Quartic linear search produced a step of 0.43252. Iteration 1 RMS(Cart)= 0.07479272 RMS(Int)= 0.00309577 Iteration 2 RMS(Cart)= 0.00424113 RMS(Int)= 0.00010379 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00010351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 -0.00096 -0.00111 -0.00292 -0.00403 2.85378 R2 2.85683 -0.00103 0.00000 -0.00301 -0.00300 2.85382 R3 2.92670 -0.00325 0.00284 -0.01004 -0.00719 2.91951 R4 2.85276 -0.00024 -0.00460 0.00121 -0.00339 2.84937 R5 2.06120 0.00000 -0.00032 0.00040 0.00008 2.06128 R6 2.05860 0.00030 -0.00025 0.00149 0.00124 2.05984 R7 2.05943 0.00008 -0.00040 0.00073 0.00034 2.05977 R8 2.05947 0.00003 -0.00022 0.00062 0.00040 2.05987 R9 2.06072 -0.00016 -0.00041 -0.00017 -0.00058 2.06013 R10 2.05867 0.00037 0.00017 0.00146 0.00163 2.06030 R11 2.05342 0.00575 -0.00116 0.01569 0.01454 2.06796 R12 2.07381 -0.00115 -0.02693 0.01776 -0.00916 2.06465 R13 2.61312 -0.00314 0.00511 -0.00928 -0.00417 2.60895 R14 2.05993 0.00005 -0.00052 0.00066 0.00014 2.06007 R15 2.05941 -0.00025 -0.00044 -0.00036 -0.00079 2.05862 R16 2.05930 0.00019 -0.00027 0.00112 0.00085 2.06016 R17 1.81854 0.00048 -0.00079 0.00182 0.00104 1.81957 A1 1.91113 -0.00015 -0.00022 0.00131 0.00092 1.91204 A2 1.87673 0.00020 0.00131 -0.00494 -0.00359 1.87314 A3 1.89711 0.00011 0.00409 0.00493 0.00893 1.90604 A4 1.92504 -0.00067 -0.00143 -0.00852 -0.00991 1.91513 A5 1.90913 0.00100 0.00257 0.01258 0.01504 1.92417 A6 1.94408 -0.00049 -0.00618 -0.00542 -0.01153 1.93254 A7 1.89943 0.00009 0.00256 -0.00041 0.00215 1.90158 A8 1.90322 0.00013 0.00047 0.00033 0.00080 1.90402 A9 1.89620 0.00008 -0.00097 0.00074 -0.00023 1.89597 A10 1.92432 -0.00012 -0.00105 -0.00027 -0.00133 1.92300 A11 1.91631 0.00000 -0.00056 0.00138 0.00081 1.91712 A12 1.92390 -0.00017 -0.00039 -0.00175 -0.00214 1.92176 A13 1.90561 -0.00070 0.00440 -0.00844 -0.00404 1.90157 A14 1.89772 0.00089 0.00101 0.00759 0.00859 1.90631 A15 1.89923 0.00006 0.00073 -0.00024 0.00048 1.89971 A16 1.92166 -0.00008 -0.00192 0.00017 -0.00175 1.91990 A17 1.92393 0.00016 -0.00305 0.00135 -0.00171 1.92222 A18 1.91530 -0.00032 -0.00102 -0.00039 -0.00143 1.91387 A19 1.83739 0.00044 0.00328 0.00000 0.00334 1.84072 A20 1.83650 -0.00032 -0.00235 -0.00241 -0.00527 1.83123 A21 2.02008 -0.00109 -0.00976 -0.00372 -0.01375 2.00633 A22 1.90578 0.00063 0.00921 0.01167 0.02096 1.92674 A23 1.93162 0.00032 0.01460 -0.00770 0.00701 1.93864 A24 1.92665 0.00007 -0.01343 0.00333 -0.01057 1.91608 A25 1.90573 -0.00002 0.00019 -0.00276 -0.00257 1.90317 A26 1.92055 0.00066 -0.00046 0.00467 0.00419 1.92474 A27 1.88686 0.00055 -0.00126 0.00775 0.00647 1.89333 A28 1.93014 -0.00071 -0.00088 -0.00938 -0.01026 1.91988 A29 1.92511 -0.00028 0.00047 -0.00234 -0.00187 1.92324 A30 1.89496 -0.00017 0.00192 0.00251 0.00438 1.89935 A31 2.04363 -0.00338 -0.01148 -0.01986 -0.03134 2.01229 D1 1.09000 -0.00048 0.00655 0.00103 0.00759 1.09759 D2 -3.09336 -0.00050 0.00708 0.00065 0.00775 -3.08561 D3 -0.99598 -0.00058 0.00630 -0.00083 0.00549 -0.99049 D4 -1.00180 0.00029 0.00762 0.01344 0.02107 -0.98073 D5 1.09802 0.00028 0.00816 0.01307 0.02122 1.11925 D6 -3.08778 0.00019 0.00738 0.01159 0.01897 -3.06882 D7 -3.10850 0.00071 0.01195 0.02001 0.03194 -3.07657 D8 -1.00868 0.00070 0.01248 0.01963 0.03210 -0.97659 D9 1.08870 0.00061 0.01170 0.01815 0.02984 1.11853 D10 1.10612 0.00035 0.00952 0.01823 0.02776 1.13388 D11 -3.08008 0.00037 0.01039 0.01798 0.02836 -3.05172 D12 -0.99454 0.00054 0.01017 0.02179 0.03196 -0.96258 D13 -3.11514 0.00010 0.01013 0.00789 0.01805 -3.09708 D14 -1.01815 0.00012 0.01100 0.00763 0.01865 -0.99950 D15 1.06739 0.00029 0.01077 0.01145 0.02225 1.08964 D16 -0.97115 -0.00029 0.00316 0.00390 0.00703 -0.96412 D17 1.12584 -0.00027 0.00402 0.00364 0.00763 1.13346 D18 -3.07181 -0.00010 0.00380 0.00745 0.01123 -3.06058 D19 -0.77408 -0.00131 -0.04609 -0.10412 -0.15024 -0.92432 D20 1.23844 -0.00055 -0.03537 -0.09206 -0.12753 1.11091 D21 -2.91292 -0.00137 -0.06114 -0.09193 -0.15297 -3.06589 D22 -2.85702 -0.00087 -0.04580 -0.09788 -0.14364 -3.00066 D23 -0.84449 -0.00011 -0.03508 -0.08582 -0.12094 -0.96543 D24 1.28734 -0.00093 -0.06084 -0.08569 -0.14638 1.14096 D25 1.30277 -0.00134 -0.04385 -0.10431 -0.14821 1.15456 D26 -2.96789 -0.00058 -0.03313 -0.09225 -0.12550 -3.09339 D27 -0.83607 -0.00140 -0.05889 -0.09212 -0.15094 -0.98701 D28 1.10176 0.00017 0.01070 0.00965 0.02027 1.12203 D29 -3.05992 -0.00030 0.00945 -0.00079 0.00858 -3.05134 D30 -0.99302 0.00019 0.01076 0.00949 0.02020 -0.97282 D31 -3.09550 0.00064 0.01431 0.02157 0.03596 -3.05955 D32 -0.97399 0.00017 0.01306 0.01114 0.02426 -0.94973 D33 1.09290 0.00066 0.01437 0.02142 0.03588 1.12879 D34 -0.96289 0.00015 0.01016 0.01584 0.02600 -0.93689 D35 1.15862 -0.00032 0.00891 0.00541 0.01430 1.17293 D36 -3.05767 0.00017 0.01023 0.01569 0.02593 -3.03174 D37 0.01029 0.00033 0.00056 0.00426 0.00454 0.01483 D38 -2.07782 0.00027 -0.00824 0.01283 0.00455 -2.07327 D39 2.09342 -0.00078 -0.02077 0.00104 -0.01940 2.07401 Item Value Threshold Converged? Maximum Force 0.005747 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.302656 0.001800 NO RMS Displacement 0.074631 0.001200 NO Predicted change in Energy=-1.058189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.691633 -1.830272 -0.726413 2 6 0 -0.248770 -2.899259 -0.222946 3 1 0 0.259202 -3.485380 0.544017 4 1 0 -1.137539 -2.425000 0.193357 5 1 0 -0.523947 -3.542689 -1.058610 6 6 0 1.891071 -2.477705 -1.376657 7 1 0 1.563213 -3.020288 -2.263387 8 1 0 2.608368 -1.705688 -1.655861 9 1 0 2.349784 -3.164334 -0.664762 10 6 0 1.144867 -1.002894 0.497045 11 1 0 0.222385 -0.690445 0.995974 12 1 0 1.697074 -1.707029 1.123911 13 6 0 -0.034081 -0.959230 -1.720472 14 1 0 -0.844535 -0.437507 -1.211174 15 1 0 0.652664 -0.238766 -2.163243 16 1 0 -0.433830 -1.595504 -2.510326 17 8 0 1.942401 0.084640 0.201659 18 1 0 2.121889 0.221048 -0.734454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510156 0.000000 3 H 2.130816 1.090783 0.000000 4 H 2.132030 1.090018 1.788367 0.000000 5 H 2.126114 1.089981 1.784663 1.786938 0.000000 6 C 1.510178 2.467322 2.714294 3.411774 2.658506 7 H 2.130277 2.731544 3.130219 3.699192 2.465892 8 H 2.133838 3.411905 3.677682 4.238966 3.680037 9 H 2.129081 2.649142 2.436135 3.666662 2.925167 10 C 1.544936 2.461059 2.636162 2.706287 3.414024 11 H 2.118022 2.566440 2.831481 2.345692 3.593553 12 H 2.109455 2.649858 2.359297 3.068623 3.614689 13 C 1.507823 2.460161 3.405197 2.651196 2.711511 14 H 2.129460 2.718779 3.686254 2.451263 3.125413 15 H 2.144501 3.414024 4.245536 3.679403 3.677027 16 H 2.122293 2.639343 3.657997 2.914304 2.430458 17 O 2.468324 3.726282 3.961744 3.972958 4.563843 18 H 2.500722 3.951960 4.340703 4.299567 4.612075 6 7 8 9 10 6 C 0.000000 7 H 1.090035 0.000000 8 H 1.090175 1.785948 0.000000 9 H 1.090262 1.787469 1.782355 0.000000 10 C 2.498530 3.444544 2.696435 2.733760 0.000000 11 H 3.407080 4.224858 3.708889 3.661147 1.094316 12 H 2.623817 3.635431 2.925336 2.397732 1.092566 13 C 2.475922 2.663469 2.746618 3.414648 2.511814 14 H 3.416626 3.684448 3.705208 4.235307 2.682423 15 H 2.676792 2.928479 2.496812 3.699271 2.811278 16 H 2.732883 2.465597 3.161838 3.689965 3.447862 17 O 3.009872 3.982564 2.664426 3.387105 1.380596 18 H 2.783698 3.627122 2.190425 3.393760 1.992285 11 12 13 14 15 11 H 0.000000 12 H 1.795695 0.000000 13 C 2.741733 3.412714 0.000000 14 H 2.464508 3.677511 1.090144 0.000000 15 H 3.220218 3.748595 1.089372 1.785367 0.000000 16 H 3.680202 4.214364 1.090189 1.788136 1.772476 17 O 2.046985 2.029979 2.948005 3.167924 2.713074 18 H 2.726411 2.711360 2.648301 3.075813 2.100354 16 17 18 16 H 0.000000 17 O 3.977966 0.000000 18 H 3.603509 0.962877 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.388138 0.011439 0.000900 2 6 0 1.546139 -0.943905 -0.163186 3 1 0 1.481572 -1.714335 0.606279 4 1 0 1.497310 -1.396576 -1.153562 5 1 0 2.476047 -0.386377 -0.051420 6 6 0 0.489693 0.703572 1.339285 7 1 0 1.385289 1.324846 1.349502 8 1 0 -0.394999 1.322130 1.491554 9 1 0 0.548168 -0.052094 2.123008 10 6 0 -0.909723 -0.824663 -0.056703 11 1 0 -0.842077 -1.405134 -0.981908 12 1 0 -0.857561 -1.485313 0.811929 13 6 0 0.419656 1.025404 -1.114631 14 1 0 0.261392 0.514310 -2.064447 15 1 0 -0.353469 1.777743 -0.962985 16 1 0 1.393438 1.515531 -1.108697 17 8 0 -2.078036 -0.090221 -0.015701 18 1 0 -1.962379 0.864520 0.031459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5095662 2.6547577 2.6326450 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.2811248103 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= 150 RedAO= T EigKep= 4.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.017177 0.023779 -0.006138 Ang= 3.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.377176911 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0096 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 0.001288906 0.000793000 0.002227571 2 6 0.000647994 -0.000473676 -0.000193331 3 1 -0.000088049 0.000176618 -0.000162887 4 1 -0.000036353 0.000058511 -0.000088327 5 1 -0.000217528 0.000014750 0.000017495 6 6 -0.000535832 0.000454731 -0.000155454 7 1 -0.000014701 0.000199864 -0.000101021 8 1 0.000057890 -0.000779875 -0.000229370 9 1 -0.000057980 0.000196685 0.000021737 10 6 0.001007742 -0.001262253 -0.003280361 11 1 -0.000445468 0.000698342 0.000235171 12 1 -0.000935184 -0.001621159 0.002345236 13 6 -0.000614337 -0.000672543 -0.000596007 14 1 0.000049241 0.000045948 0.000110041 15 1 0.000201048 0.000343722 0.000387777 16 1 -0.000194574 0.000023521 0.000071924 17 8 -0.000124790 0.000692707 -0.000422064 18 1 0.000011975 0.001111107 -0.000188129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280361 RMS 0.000815889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917683 RMS 0.000503951 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -9.73D-04 DEPred=-1.06D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 2.4000D+00 1.3311D+00 Trust test= 9.19D-01 RLast= 4.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00766 0.00769 0.00779 0.01357 Eigenvalues --- 0.04350 0.04939 0.05184 0.05744 0.05965 Eigenvalues --- 0.06132 0.06141 0.06162 0.06181 0.06198 Eigenvalues --- 0.08298 0.11926 0.13993 0.14607 0.14992 Eigenvalues --- 0.15772 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16017 0.16042 0.16341 0.16916 Eigenvalues --- 0.23885 0.29671 0.35252 0.35759 0.35930 Eigenvalues --- 0.36217 0.37197 0.37207 0.37221 0.37230 Eigenvalues --- 0.37230 0.37233 0.37233 0.37278 0.37406 Eigenvalues --- 0.45474 0.56213 0.66039 RFO step: Lambda=-1.96171815D-04 EMin= 5.76670116D-03 Quartic linear search produced a step of 0.03822. Iteration 1 RMS(Cart)= 0.01474157 RMS(Int)= 0.00018860 Iteration 2 RMS(Cart)= 0.00020200 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85378 -0.00017 -0.00015 -0.00028 -0.00043 2.85335 R2 2.85382 -0.00027 -0.00011 -0.00055 -0.00066 2.85316 R3 2.91951 -0.00138 -0.00027 -0.00473 -0.00501 2.91450 R4 2.84937 0.00014 -0.00013 0.00027 0.00014 2.84951 R5 2.06128 -0.00025 0.00000 -0.00059 -0.00059 2.06069 R6 2.05984 0.00002 0.00005 0.00011 0.00016 2.06000 R7 2.05977 0.00003 0.00001 0.00015 0.00017 2.05993 R8 2.05987 -0.00001 0.00002 -0.00002 0.00000 2.05986 R9 2.06013 -0.00046 -0.00002 -0.00122 -0.00124 2.05889 R10 2.06030 -0.00013 0.00006 -0.00018 -0.00011 2.06018 R11 2.06796 0.00068 0.00056 0.00235 0.00291 2.07087 R12 2.06465 0.00192 -0.00035 0.00194 0.00159 2.06624 R13 2.60895 0.00149 -0.00016 0.00277 0.00262 2.61156 R14 2.06007 0.00004 0.00001 0.00014 0.00015 2.06022 R15 2.05862 0.00020 -0.00003 0.00050 0.00047 2.05909 R16 2.06016 0.00001 0.00003 0.00006 0.00009 2.06025 R17 1.81957 0.00034 0.00004 0.00019 0.00023 1.81980 A1 1.91204 -0.00042 0.00004 -0.00382 -0.00379 1.90826 A2 1.87314 0.00006 -0.00014 0.00047 0.00034 1.87348 A3 1.90604 0.00007 0.00034 -0.00176 -0.00142 1.90461 A4 1.91513 0.00059 -0.00038 0.00520 0.00483 1.91996 A5 1.92417 0.00003 0.00057 0.00144 0.00201 1.92618 A6 1.93254 -0.00034 -0.00044 -0.00166 -0.00211 1.93044 A7 1.90158 -0.00005 0.00008 0.00055 0.00063 1.90221 A8 1.90402 -0.00014 0.00003 -0.00118 -0.00115 1.90287 A9 1.89597 0.00021 -0.00001 0.00160 0.00159 1.89756 A10 1.92300 0.00007 -0.00005 -0.00008 -0.00013 1.92286 A11 1.91712 0.00001 0.00003 0.00067 0.00070 1.91783 A12 1.92176 -0.00011 -0.00008 -0.00152 -0.00160 1.92016 A13 1.90157 -0.00022 -0.00015 -0.00124 -0.00140 1.90018 A14 1.90631 0.00103 0.00033 0.00719 0.00752 1.91383 A15 1.89971 -0.00027 0.00002 -0.00130 -0.00128 1.89842 A16 1.91990 -0.00041 -0.00007 -0.00305 -0.00311 1.91679 A17 1.92222 0.00018 -0.00007 0.00007 0.00000 1.92222 A18 1.91387 -0.00029 -0.00005 -0.00158 -0.00164 1.91224 A19 1.84072 -0.00007 0.00013 -0.00387 -0.00374 1.83699 A20 1.83123 -0.00010 -0.00020 0.00119 0.00094 1.83217 A21 2.00633 0.00077 -0.00053 0.00469 0.00414 2.01047 A22 1.92674 -0.00059 0.00080 -0.00485 -0.00404 1.92270 A23 1.93864 -0.00092 0.00027 -0.00708 -0.00680 1.93184 A24 1.91608 0.00087 -0.00040 0.00953 0.00909 1.92517 A25 1.90317 -0.00018 -0.00010 -0.00193 -0.00203 1.90114 A26 1.92474 -0.00034 0.00016 -0.00142 -0.00127 1.92347 A27 1.89333 0.00025 0.00025 0.00214 0.00238 1.89571 A28 1.91988 0.00002 -0.00039 -0.00227 -0.00267 1.91722 A29 1.92324 -0.00002 -0.00007 -0.00006 -0.00013 1.92311 A30 1.89935 0.00027 0.00017 0.00361 0.00377 1.90312 A31 2.01229 0.00156 -0.00120 0.00755 0.00635 2.01864 D1 1.09759 0.00026 0.00029 0.00262 0.00291 1.10050 D2 -3.08561 0.00024 0.00030 0.00214 0.00243 -3.08318 D3 -0.99049 0.00015 0.00021 0.00055 0.00076 -0.98973 D4 -0.98073 -0.00024 0.00081 -0.00177 -0.00097 -0.98170 D5 1.11925 -0.00027 0.00081 -0.00225 -0.00144 1.11781 D6 -3.06882 -0.00036 0.00072 -0.00384 -0.00312 -3.07193 D7 -3.07657 0.00008 0.00122 0.00093 0.00216 -3.07441 D8 -0.97659 0.00006 0.00123 0.00046 0.00169 -0.97490 D9 1.11853 -0.00003 0.00114 -0.00113 0.00001 1.11854 D10 1.13388 -0.00013 0.00106 -0.00349 -0.00243 1.13145 D11 -3.05172 -0.00015 0.00108 -0.00363 -0.00255 -3.05427 D12 -0.96258 -0.00005 0.00122 -0.00206 -0.00084 -0.96342 D13 -3.09708 0.00004 0.00069 -0.00211 -0.00143 -3.09851 D14 -0.99950 0.00002 0.00071 -0.00225 -0.00154 -1.00104 D15 1.08964 0.00011 0.00085 -0.00068 0.00016 1.08981 D16 -0.96412 0.00003 0.00027 0.00020 0.00048 -0.96365 D17 1.13346 0.00001 0.00029 0.00006 0.00036 1.13382 D18 -3.06058 0.00010 0.00043 0.00163 0.00206 -3.05852 D19 -0.92432 -0.00023 -0.00574 -0.02876 -0.03450 -0.95882 D20 1.11091 -0.00096 -0.00487 -0.03538 -0.04026 1.07066 D21 -3.06589 0.00051 -0.00585 -0.01989 -0.02573 -3.09162 D22 -3.00066 -0.00008 -0.00549 -0.02734 -0.03284 -3.03350 D23 -0.96543 -0.00082 -0.00462 -0.03397 -0.03859 -1.00402 D24 1.14096 0.00065 -0.00559 -0.01848 -0.02407 1.11689 D25 1.15456 -0.00029 -0.00566 -0.03154 -0.03721 1.11735 D26 -3.09339 -0.00103 -0.00480 -0.03817 -0.04297 -3.13636 D27 -0.98701 0.00044 -0.00577 -0.02268 -0.02844 -1.01545 D28 1.12203 0.00019 0.00077 -0.00046 0.00031 1.12234 D29 -3.05134 -0.00011 0.00033 -0.00538 -0.00505 -3.05639 D30 -0.97282 0.00017 0.00077 -0.00052 0.00025 -0.97257 D31 -3.05955 -0.00026 0.00137 -0.00539 -0.00402 -3.06356 D32 -0.94973 -0.00056 0.00093 -0.01031 -0.00938 -0.95911 D33 1.12879 -0.00028 0.00137 -0.00545 -0.00408 1.12471 D34 -0.93689 0.00028 0.00099 0.00103 0.00201 -0.93488 D35 1.17293 -0.00002 0.00055 -0.00389 -0.00334 1.16958 D36 -3.03174 0.00026 0.00099 0.00097 0.00196 -3.02979 D37 0.01483 -0.00006 0.00017 0.01516 0.01530 0.03014 D38 -2.07327 0.00018 0.00017 0.02224 0.02241 -2.05086 D39 2.07401 0.00094 -0.00074 0.02659 0.02589 2.09990 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.066558 0.001800 NO RMS Displacement 0.014770 0.001200 NO Predicted change in Energy=-1.032074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.693166 -1.828998 -0.726829 2 6 0 -0.241481 -2.902577 -0.223094 3 1 0 0.269184 -3.486622 0.543222 4 1 0 -1.131680 -2.431629 0.194134 5 1 0 -0.516799 -3.546822 -1.058198 6 6 0 1.890933 -2.475357 -1.380399 7 1 0 1.559190 -3.019527 -2.264706 8 1 0 2.610378 -1.708827 -1.666542 9 1 0 2.351541 -3.160881 -0.668755 10 6 0 1.141565 -0.999975 0.493951 11 1 0 0.213841 -0.663353 0.970305 12 1 0 1.661853 -1.710339 1.142200 13 6 0 -0.040206 -0.960563 -1.717654 14 1 0 -0.851114 -0.444428 -1.203243 15 1 0 0.641444 -0.232963 -2.157236 16 1 0 -0.440277 -1.595965 -2.508114 17 8 0 1.960563 0.075306 0.206061 18 1 0 2.149747 0.217220 -0.727445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509929 0.000000 3 H 2.130847 1.090471 0.000000 4 H 2.131056 1.090103 1.788098 0.000000 5 H 2.127144 1.090069 1.784919 1.786076 0.000000 6 C 1.509828 2.463547 2.711650 3.408410 2.655000 7 H 2.128948 2.724752 3.125180 3.692194 2.458339 8 H 2.138505 3.411991 3.677608 4.241174 3.677981 9 H 2.127791 2.643690 2.431297 3.661859 2.920272 10 C 1.542286 2.459038 2.635696 2.703177 3.412590 11 H 2.113940 2.577915 2.855926 2.353650 3.600424 12 H 2.108484 2.628335 2.335270 3.036925 3.600132 13 C 1.507895 2.458788 3.404153 2.647694 2.711229 14 H 2.128098 2.715666 3.682411 2.445475 3.123725 15 H 2.143844 3.412814 4.244685 3.675192 3.678461 16 H 2.124140 2.639711 3.659040 2.911790 2.431864 17 O 2.470416 3.728399 3.957496 3.980808 4.566780 18 H 2.511699 3.963013 4.343910 4.316650 4.624703 6 7 8 9 10 6 C 0.000000 7 H 1.090033 0.000000 8 H 1.089517 1.783460 0.000000 9 H 1.090202 1.787417 1.780740 0.000000 10 C 2.500300 3.444298 2.706957 2.735954 0.000000 11 H 3.409077 4.222181 3.713403 3.673407 1.095855 12 H 2.645986 3.651236 2.964580 2.420599 1.093409 13 C 2.477426 2.663956 2.754651 3.414973 2.507854 14 H 3.416852 3.683395 3.714199 4.233414 2.675793 15 H 2.681983 2.935770 2.509115 3.703068 2.804857 16 H 2.734888 2.466504 3.166618 3.691402 3.445261 17 O 3.004595 3.980425 2.666840 3.375066 1.381979 18 H 2.782679 3.631591 2.191744 3.384631 1.997449 11 12 13 14 15 11 H 0.000000 12 H 1.795123 0.000000 13 C 2.716247 3.411442 0.000000 14 H 2.430302 3.663146 1.090223 0.000000 15 H 3.185842 3.756348 1.089624 1.783969 0.000000 16 H 3.660196 4.213885 1.090238 1.788159 1.775108 17 O 2.044681 2.038164 2.962563 3.187756 2.724019 18 H 2.721303 2.729303 2.676486 3.109554 2.126486 16 17 18 16 H 0.000000 17 O 3.990479 0.000000 18 H 3.628587 0.962998 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.386987 0.011849 0.000772 2 6 0 1.544985 -0.949553 -0.120203 3 1 0 1.471843 -1.694671 0.672625 4 1 0 1.504434 -1.433742 -1.096032 5 1 0 2.475559 -0.390903 -0.019244 6 6 0 0.482726 0.746744 1.316197 7 1 0 1.381629 1.363281 1.311015 8 1 0 -0.396435 1.376412 1.449019 9 1 0 0.533604 0.015847 2.123502 10 6 0 -0.909583 -0.822117 -0.044556 11 1 0 -0.845698 -1.404209 -0.970830 12 1 0 -0.849219 -1.485602 0.822443 13 6 0 0.431664 0.986306 -1.149090 14 1 0 0.281193 0.440811 -2.080959 15 1 0 -0.345198 1.741460 -1.032869 16 1 0 1.405820 1.475823 -1.152801 17 8 0 -2.081302 -0.090280 -0.007713 18 1 0 -1.974782 0.866505 0.016345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5125152 2.6504022 2.6312066 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.2344021485 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015752 0.002105 0.000647 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.377311352 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0096 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 0.001318043 0.000445898 0.001090223 2 6 -0.000038843 -0.000256994 0.000059992 3 1 -0.000013898 0.000013657 -0.000115803 4 1 -0.000012661 -0.000006864 0.000035862 5 1 -0.000039877 0.000136744 -0.000015127 6 6 -0.000358823 -0.000158883 -0.000205103 7 1 -0.000056491 0.000059147 -0.000017430 8 1 -0.000076775 0.000025661 -0.000048796 9 1 0.000006602 0.000123173 0.000039515 10 6 -0.000759996 0.000554118 -0.002267041 11 1 0.000201679 -0.000099757 0.000181808 12 1 0.000024006 -0.000417150 0.001591294 13 6 -0.000333417 -0.000105335 -0.000599042 14 1 -0.000033805 -0.000064570 0.000007839 15 1 0.000169693 0.000099789 0.000267620 16 1 0.000042183 0.000048739 0.000068734 17 8 0.000458073 -0.001048727 0.000226488 18 1 -0.000495694 0.000651357 -0.000301033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267041 RMS 0.000527086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225543 RMS 0.000242750 Search for a local minimum. Step number 11 out of a maximum of 97 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 9 10 11 DE= -1.34D-04 DEPred=-1.03D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4000D+00 3.3826D-01 Trust test= 1.30D+00 RLast= 1.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00386 0.00766 0.00769 0.00811 0.01366 Eigenvalues --- 0.04539 0.04964 0.05272 0.05707 0.05973 Eigenvalues --- 0.06095 0.06146 0.06170 0.06181 0.06208 Eigenvalues --- 0.07976 0.11708 0.13883 0.14854 0.15038 Eigenvalues --- 0.15773 0.15959 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16244 0.16305 0.17156 Eigenvalues --- 0.24055 0.28648 0.34947 0.35766 0.35811 Eigenvalues --- 0.36131 0.37191 0.37207 0.37225 0.37230 Eigenvalues --- 0.37230 0.37232 0.37270 0.37296 0.37410 Eigenvalues --- 0.46467 0.56173 0.66678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.97809708D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51075 -0.51075 Iteration 1 RMS(Cart)= 0.01607617 RMS(Int)= 0.00027534 Iteration 2 RMS(Cart)= 0.00035737 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85335 0.00013 -0.00022 0.00039 0.00017 2.85352 R2 2.85316 -0.00031 -0.00034 -0.00124 -0.00158 2.85158 R3 2.91450 -0.00081 -0.00256 -0.00529 -0.00785 2.90665 R4 2.84951 0.00023 0.00007 0.00089 0.00096 2.85047 R5 2.06069 -0.00009 -0.00030 -0.00033 -0.00063 2.06007 R6 2.06000 0.00002 0.00008 0.00017 0.00025 2.06025 R7 2.05993 -0.00006 0.00008 -0.00018 -0.00010 2.05983 R8 2.05986 0.00000 0.00000 0.00002 0.00002 2.05988 R9 2.05889 -0.00002 -0.00064 -0.00019 -0.00082 2.05806 R10 2.06018 -0.00005 -0.00006 -0.00001 -0.00007 2.06012 R11 2.07087 -0.00012 0.00149 0.00152 0.00301 2.07387 R12 2.06624 0.00123 0.00081 0.00697 0.00779 2.07403 R13 2.61156 -0.00032 0.00134 -0.00121 0.00012 2.61169 R14 2.06022 0.00000 0.00008 0.00002 0.00009 2.06032 R15 2.05909 0.00006 0.00024 0.00015 0.00040 2.05949 R16 2.06025 -0.00009 0.00005 -0.00032 -0.00028 2.05998 R17 1.81980 0.00029 0.00012 0.00039 0.00051 1.82031 A1 1.90826 -0.00008 -0.00193 -0.00075 -0.00269 1.90556 A2 1.87348 0.00001 0.00017 0.00149 0.00167 1.87515 A3 1.90461 0.00008 -0.00073 0.00011 -0.00062 1.90399 A4 1.91996 0.00028 0.00247 0.00235 0.00482 1.92478 A5 1.92618 -0.00017 0.00103 -0.00142 -0.00039 1.92578 A6 1.93044 -0.00011 -0.00108 -0.00172 -0.00280 1.92764 A7 1.90221 0.00001 0.00032 0.00084 0.00116 1.90337 A8 1.90287 0.00004 -0.00059 0.00041 -0.00017 1.90270 A9 1.89756 -0.00010 0.00081 -0.00075 0.00006 1.89762 A10 1.92286 0.00001 -0.00007 -0.00002 -0.00009 1.92277 A11 1.91783 0.00005 0.00036 0.00035 0.00071 1.91853 A12 1.92016 0.00000 -0.00082 -0.00082 -0.00164 1.91851 A13 1.90018 -0.00007 -0.00071 -0.00061 -0.00132 1.89885 A14 1.91383 -0.00006 0.00384 0.00026 0.00410 1.91793 A15 1.89842 -0.00003 -0.00066 0.00025 -0.00041 1.89801 A16 1.91679 0.00002 -0.00159 -0.00080 -0.00238 1.91441 A17 1.92222 0.00011 0.00000 0.00105 0.00105 1.92327 A18 1.91224 0.00004 -0.00084 -0.00014 -0.00098 1.91126 A19 1.83699 0.00031 -0.00191 0.00422 0.00231 1.83930 A20 1.83217 0.00060 0.00048 0.00413 0.00458 1.83675 A21 2.01047 -0.00034 0.00211 -0.00065 0.00144 2.01191 A22 1.92270 -0.00054 -0.00206 -0.00854 -0.01060 1.91210 A23 1.93184 -0.00002 -0.00347 0.00429 0.00081 1.93265 A24 1.92517 0.00000 0.00464 -0.00373 0.00089 1.92606 A25 1.90114 -0.00001 -0.00104 -0.00046 -0.00150 1.89963 A26 1.92347 -0.00035 -0.00065 -0.00216 -0.00281 1.92066 A27 1.89571 0.00007 0.00122 0.00131 0.00253 1.89824 A28 1.91722 0.00010 -0.00136 -0.00122 -0.00259 1.91462 A29 1.92311 0.00000 -0.00007 0.00009 0.00002 1.92313 A30 1.90312 0.00019 0.00192 0.00245 0.00437 1.90749 A31 2.01864 0.00030 0.00325 -0.00187 0.00137 2.02001 D1 1.10050 0.00011 0.00148 -0.00517 -0.00368 1.09682 D2 -3.08318 0.00014 0.00124 -0.00445 -0.00320 -3.08638 D3 -0.98973 0.00010 0.00039 -0.00564 -0.00526 -0.99499 D4 -0.98170 -0.00018 -0.00049 -0.00843 -0.00892 -0.99062 D5 1.11781 -0.00014 -0.00074 -0.00771 -0.00844 1.10937 D6 -3.07193 -0.00018 -0.00159 -0.00890 -0.01049 -3.08243 D7 -3.07441 -0.00010 0.00110 -0.00730 -0.00619 -3.08060 D8 -0.97490 -0.00006 0.00086 -0.00657 -0.00571 -0.98061 D9 1.11854 -0.00010 0.00000 -0.00777 -0.00776 1.11078 D10 1.13145 -0.00005 -0.00124 -0.00619 -0.00742 1.12402 D11 -3.05427 -0.00010 -0.00130 -0.00738 -0.00868 -3.06295 D12 -0.96342 -0.00011 -0.00043 -0.00725 -0.00767 -0.97110 D13 -3.09851 0.00007 -0.00073 -0.00344 -0.00417 -3.10268 D14 -1.00104 0.00002 -0.00079 -0.00463 -0.00542 -1.00646 D15 1.08981 0.00001 0.00008 -0.00450 -0.00442 1.08539 D16 -0.96365 0.00001 0.00024 -0.00496 -0.00472 -0.96837 D17 1.13382 -0.00005 0.00018 -0.00616 -0.00597 1.12785 D18 -3.05852 -0.00006 0.00105 -0.00602 -0.00497 -3.06349 D19 -0.95882 0.00001 -0.01762 -0.01616 -0.03378 -0.99260 D20 1.07066 -0.00020 -0.02056 -0.02213 -0.04269 1.02797 D21 -3.09162 0.00003 -0.01314 -0.02426 -0.03739 -3.12901 D22 -3.03350 -0.00005 -0.01677 -0.01744 -0.03422 -3.06772 D23 -1.00402 -0.00026 -0.01971 -0.02341 -0.04313 -1.04715 D24 1.11689 -0.00004 -0.01229 -0.02554 -0.03784 1.07905 D25 1.11735 0.00005 -0.01901 -0.01610 -0.03510 1.08225 D26 -3.13636 -0.00016 -0.02195 -0.02207 -0.04402 3.10281 D27 -1.01545 0.00007 -0.01453 -0.02420 -0.03872 -1.05417 D28 1.12234 0.00003 0.00016 -0.00789 -0.00773 1.11461 D29 -3.05639 -0.00007 -0.00258 -0.01100 -0.01357 -3.06996 D30 -0.97257 -0.00001 0.00013 -0.00850 -0.00836 -0.98094 D31 -3.06356 -0.00012 -0.00205 -0.00962 -0.01168 -3.07524 D32 -0.95911 -0.00022 -0.00479 -0.01274 -0.01752 -0.97663 D33 1.12471 -0.00016 -0.00208 -0.01023 -0.01231 1.11240 D34 -0.93488 0.00004 0.00103 -0.00876 -0.00774 -0.94261 D35 1.16958 -0.00006 -0.00171 -0.01187 -0.01358 1.15600 D36 -3.02979 0.00000 0.00100 -0.00937 -0.00837 -3.03816 D37 0.03014 0.00031 0.00782 0.04903 0.05683 0.08697 D38 -2.05086 0.00016 0.01144 0.04075 0.05219 -1.99867 D39 2.09990 0.00085 0.01322 0.05119 0.06443 2.16433 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.070226 0.001800 NO RMS Displacement 0.016093 0.001200 NO Predicted change in Energy=-7.514775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.694434 -1.828128 -0.726002 2 6 0 -0.235527 -2.906019 -0.222531 3 1 0 0.279101 -3.493287 0.538179 4 1 0 -1.124693 -2.438624 0.201196 5 1 0 -0.515280 -3.545822 -1.059504 6 6 0 1.890337 -2.472332 -1.383172 7 1 0 1.554316 -3.021533 -2.262754 8 1 0 2.606841 -1.707612 -1.679688 9 1 0 2.357659 -3.152367 -0.670693 10 6 0 1.137624 -0.996827 0.489882 11 1 0 0.209075 -0.632575 0.947601 12 1 0 1.624691 -1.711332 1.165766 13 6 0 -0.044270 -0.961886 -1.715559 14 1 0 -0.861332 -0.456600 -1.200011 15 1 0 0.632845 -0.222940 -2.143592 16 1 0 -0.436191 -1.595049 -2.511677 17 8 0 1.988955 0.054539 0.207193 18 1 0 2.163265 0.212094 -0.726977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510020 0.000000 3 H 2.131527 1.090140 0.000000 4 H 2.131109 1.090238 1.787878 0.000000 5 H 2.127229 1.090016 1.785047 1.785116 0.000000 6 C 1.508991 2.460583 2.707401 3.406136 2.654079 7 H 2.127256 2.716504 3.113511 3.686180 2.450697 8 H 2.140407 3.411531 3.677763 4.242222 3.675770 9 H 2.126731 2.643133 2.428580 3.660108 2.925707 10 C 1.538133 2.457253 2.640399 2.698183 3.410289 11 H 2.113260 2.595271 2.890710 2.365982 3.611118 12 H 2.111351 2.610566 2.319448 3.003074 3.591191 13 C 1.508405 2.458733 3.404688 2.649909 2.707210 14 H 2.127483 2.710490 3.680131 2.441548 3.111718 15 H 2.142425 3.412251 4.244078 3.673721 3.678992 16 H 2.126329 2.645581 3.662864 2.923241 2.433224 17 O 2.468010 3.727988 3.952243 3.988822 4.564901 18 H 2.513955 3.966270 4.345174 4.324173 4.626782 6 7 8 9 10 6 C 0.000000 7 H 1.090044 0.000000 8 H 1.089081 1.781618 0.000000 9 H 1.090167 1.788054 1.779741 0.000000 10 C 2.500405 3.442393 2.714931 2.735283 0.000000 11 H 3.412309 4.221750 3.715863 3.685735 1.097447 12 H 2.673345 3.671012 3.010190 2.446713 1.097529 13 C 2.476819 2.664028 2.754231 3.414560 2.502413 14 H 3.415905 3.680171 3.717977 4.231931 2.672716 15 H 2.686873 2.948801 2.513189 3.704856 2.790859 16 H 2.730546 2.461490 3.156727 3.690536 3.441530 17 O 2.987318 3.968850 2.654671 3.345276 1.382045 18 H 2.776909 3.631221 2.188535 3.370542 1.998543 11 12 13 14 15 11 H 0.000000 12 H 1.793121 0.000000 13 C 2.695376 3.413083 0.000000 14 H 2.406029 3.653980 1.090272 0.000000 15 H 3.146881 3.761771 1.089834 1.782557 0.000000 16 H 3.648196 4.217149 1.090093 1.788094 1.777922 17 O 2.046534 2.042022 2.977264 3.219569 2.728044 18 H 2.708604 2.751746 2.688630 3.133544 2.130314 16 17 18 16 H 0.000000 17 O 3.999342 0.000000 18 H 3.634294 0.963266 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.385271 0.011389 0.001065 2 6 0 1.545941 -0.950523 -0.086858 3 1 0 1.466248 -1.679142 0.720092 4 1 0 1.516883 -1.454942 -1.052951 5 1 0 2.474606 -0.388221 0.010776 6 6 0 0.466014 0.767976 1.304181 7 1 0 1.369214 1.378231 1.300610 8 1 0 -0.408415 1.407461 1.416123 9 1 0 0.499762 0.050587 2.124350 10 6 0 -0.907620 -0.820062 -0.053497 11 1 0 -0.847364 -1.390972 -0.988816 12 1 0 -0.845369 -1.506542 0.800576 13 6 0 0.446919 0.966780 -1.164573 14 1 0 0.318780 0.403104 -2.088988 15 1 0 -0.341842 1.713775 -1.077441 16 1 0 1.416654 1.464658 -1.158906 17 8 0 -2.080608 -0.091175 0.000092 18 1 0 -1.978711 0.866643 -0.009139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5169488 2.6518797 2.6334963 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.3095564513 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= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007570 0.003931 -0.000126 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.377452600 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0096 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 0.000623165 -0.000176070 0.000070289 2 6 -0.000684572 0.000003439 0.000094818 3 1 0.000141667 -0.000065845 -0.000076352 4 1 0.000075231 0.000011709 0.000127962 5 1 0.000035153 0.000128517 -0.000050723 6 6 0.000165463 -0.000532961 -0.000306170 7 1 -0.000069778 -0.000099103 0.000117157 8 1 -0.000095985 0.000413050 0.000114964 9 1 0.000038080 0.000063568 0.000023738 10 6 -0.001050216 0.000440447 0.001402336 11 1 0.000350766 -0.000583912 -0.000676445 12 1 -0.000133145 0.001619035 -0.000631428 13 6 -0.000133286 0.000347508 -0.000224520 14 1 -0.000118348 -0.000180884 -0.000054576 15 1 0.000033257 -0.000133648 -0.000075884 16 1 0.000253444 0.000036174 -0.000029606 17 8 0.002020732 -0.002390479 0.000316624 18 1 -0.001451629 0.001099454 -0.000142182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390479 RMS 0.000643977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502231 RMS 0.000321235 Search for a local minimum. Step number 12 out of a maximum of 97 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 10 11 12 DE= -1.41D-04 DEPred=-7.51D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.4000D+00 4.8372D-01 Trust test= 1.88D+00 RLast= 1.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00012 0.00767 0.00769 0.00809 0.01580 Eigenvalues --- 0.04626 0.04961 0.05292 0.05712 0.06071 Eigenvalues --- 0.06101 0.06144 0.06165 0.06194 0.06198 Eigenvalues --- 0.09495 0.12319 0.14439 0.14771 0.15231 Eigenvalues --- 0.15774 0.15995 0.15999 0.16000 0.16001 Eigenvalues --- 0.16017 0.16074 0.16241 0.16579 0.19491 Eigenvalues --- 0.24741 0.34216 0.35717 0.35783 0.36060 Eigenvalues --- 0.37183 0.37206 0.37223 0.37230 0.37230 Eigenvalues --- 0.37232 0.37259 0.37282 0.37396 0.43972 Eigenvalues --- 0.56105 0.66317 1.09245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-8.69911866D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29386 2.83263 -2.12648 Iteration 1 RMS(Cart)= 0.04826597 RMS(Int)= 0.00217220 Iteration 2 RMS(Cart)= 0.00261111 RMS(Int)= 0.00005862 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00005829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85352 0.00024 -0.00103 0.00135 0.00032 2.85384 R2 2.85158 0.00012 -0.00029 -0.00443 -0.00472 2.84686 R3 2.90665 0.00024 -0.00511 -0.01798 -0.02308 2.88357 R4 2.85047 0.00027 -0.00039 0.00290 0.00251 2.85298 R5 2.06007 0.00005 -0.00081 -0.00108 -0.00188 2.05818 R6 2.06025 -0.00001 0.00016 0.00059 0.00075 2.06100 R7 2.05983 -0.00005 0.00042 -0.00067 -0.00024 2.05959 R8 2.05988 -0.00002 -0.00002 0.00015 0.00012 2.06001 R9 2.05806 0.00020 -0.00206 -0.00053 -0.00259 2.05547 R10 2.06012 -0.00001 -0.00020 -0.00001 -0.00021 2.05991 R11 2.07387 -0.00077 0.00406 0.00526 0.00932 2.08319 R12 2.07403 -0.00150 -0.00211 0.02746 0.02535 2.09938 R13 2.61169 -0.00067 0.00547 -0.00473 0.00075 2.61243 R14 2.06032 -0.00002 0.00025 0.00007 0.00032 2.06064 R15 2.05949 -0.00004 0.00073 0.00055 0.00128 2.06077 R16 2.05998 -0.00009 0.00039 -0.00110 -0.00071 2.05927 R17 1.82031 0.00006 0.00013 0.00143 0.00156 1.82187 A1 1.90556 0.00022 -0.00615 -0.00242 -0.00863 1.89693 A2 1.87515 -0.00006 -0.00046 0.00540 0.00495 1.88011 A3 1.90399 -0.00009 -0.00259 0.00096 -0.00165 1.90234 A4 1.92478 -0.00011 0.00686 0.00834 0.01524 1.94002 A5 1.92578 -0.00018 0.00455 -0.00542 -0.00089 1.92490 A6 1.92764 0.00022 -0.00250 -0.00660 -0.00913 1.91852 A7 1.90337 -0.00011 0.00052 0.00329 0.00380 1.90717 A8 1.90270 0.00005 -0.00232 0.00165 -0.00067 1.90202 A9 1.89762 -0.00016 0.00333 -0.00288 0.00044 1.89806 A10 1.92277 0.00005 -0.00022 -0.00017 -0.00039 1.92238 A11 1.91853 0.00008 0.00099 0.00102 0.00199 1.92053 A12 1.91851 0.00009 -0.00225 -0.00289 -0.00514 1.91337 A13 1.89885 0.00002 -0.00203 -0.00190 -0.00392 1.89493 A14 1.91793 -0.00058 0.01310 0.00023 0.01333 1.93126 A15 1.89801 0.00008 -0.00244 0.00098 -0.00148 1.89654 A16 1.91441 0.00029 -0.00494 -0.00286 -0.00777 1.90664 A17 1.92327 0.00001 -0.00074 0.00375 0.00299 1.92626 A18 1.91126 0.00018 -0.00279 -0.00018 -0.00300 1.90826 A19 1.83930 -0.00004 -0.00958 0.01656 0.00701 1.84631 A20 1.83675 0.00043 -0.00124 0.01453 0.01307 1.84982 A21 2.01191 -0.00033 0.00778 -0.00307 0.00455 2.01645 A22 1.91210 0.00004 -0.00111 -0.03079 -0.03185 1.88025 A23 1.93265 0.00047 -0.01503 0.01438 -0.00064 1.93201 A24 1.92606 -0.00054 0.01871 -0.01272 0.00572 1.93178 A25 1.89963 0.00007 -0.00326 -0.00154 -0.00486 1.89477 A26 1.92066 -0.00003 -0.00071 -0.00792 -0.00870 1.91196 A27 1.89824 -0.00013 0.00328 0.00465 0.00794 1.90618 A28 1.91462 0.00012 -0.00384 -0.00430 -0.00829 1.90633 A29 1.92313 0.00003 -0.00029 0.00037 0.00009 1.92323 A30 1.90749 -0.00006 0.00493 0.00872 0.01364 1.92113 A31 2.02001 -0.00011 0.01254 -0.00749 0.00505 2.02506 D1 1.09682 -0.00007 0.00878 -0.01528 -0.00652 1.09029 D2 -3.08638 -0.00005 0.00744 -0.01252 -0.00511 -3.09149 D3 -0.99499 -0.00001 0.00532 -0.01675 -0.01146 -1.00645 D4 -0.99062 -0.00003 0.00424 -0.02703 -0.02278 -1.01340 D5 1.10937 -0.00001 0.00290 -0.02427 -0.02137 1.08800 D6 -3.08243 0.00003 0.00078 -0.02850 -0.02772 -3.11015 D7 -3.08060 -0.00021 0.00896 -0.02279 -0.01379 -3.09439 D8 -0.98061 -0.00019 0.00762 -0.02003 -0.01238 -0.99299 D9 1.11078 -0.00015 0.00550 -0.02426 -0.01873 1.09205 D10 1.12402 -0.00005 0.00008 -0.01990 -0.01979 1.10424 D11 -3.06295 -0.00004 0.00071 -0.02442 -0.02369 -3.08664 D12 -0.97110 -0.00012 0.00363 -0.02390 -0.02023 -0.99133 D13 -3.10268 -0.00006 -0.00009 -0.00988 -0.01001 -3.11269 D14 -1.00646 -0.00004 0.00055 -0.01440 -0.01392 -1.02038 D15 1.08539 -0.00013 0.00347 -0.01388 -0.01046 1.07493 D16 -0.96837 0.00003 0.00434 -0.01623 -0.01186 -0.98022 D17 1.12785 0.00005 0.00498 -0.02075 -0.01576 1.11208 D18 -3.06349 -0.00004 0.00790 -0.02022 -0.01230 -3.07579 D19 -0.99260 0.00019 -0.04951 -0.05094 -0.10040 -1.09299 D20 1.02797 0.00040 -0.05546 -0.07201 -0.12749 0.90047 D21 -3.12901 -0.00018 -0.02832 -0.07944 -0.10766 3.04651 D22 -3.06772 0.00002 -0.04566 -0.05593 -0.10164 3.11382 D23 -1.04715 0.00023 -0.05161 -0.07700 -0.12874 -1.17590 D24 1.07905 -0.00034 -0.02447 -0.08443 -0.10891 0.97014 D25 1.08225 0.00017 -0.05434 -0.05028 -0.10459 0.97766 D26 3.10281 0.00038 -0.06029 -0.07135 -0.13169 2.97113 D27 -1.05417 -0.00019 -0.03314 -0.07878 -0.11185 -1.16602 D28 1.11461 -0.00015 0.00611 -0.02538 -0.01928 1.09533 D29 -3.06996 0.00002 -0.00115 -0.03643 -0.03751 -3.10747 D30 -0.98094 -0.00016 0.00644 -0.02768 -0.02120 -1.00214 D31 -3.07524 -0.00005 -0.00030 -0.03109 -0.03144 -3.10668 D32 -0.97663 0.00012 -0.00756 -0.04213 -0.04967 -1.02630 D33 1.11240 -0.00006 0.00003 -0.03338 -0.03336 1.07904 D34 -0.94261 -0.00016 0.00975 -0.02866 -0.01898 -0.96159 D35 1.15600 0.00001 0.00248 -0.03970 -0.03721 1.11879 D36 -3.03816 -0.00016 0.01007 -0.03095 -0.02090 -3.05905 D37 0.08697 0.00105 -0.00759 0.13675 0.12906 0.21603 D38 -1.99867 0.00097 0.01079 0.10633 0.11712 -1.88155 D39 2.16433 0.00097 0.00956 0.14408 0.15374 2.31807 Item Value Threshold Converged? Maximum Force 0.001502 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.218817 0.001800 NO RMS Displacement 0.048481 0.001200 NO Predicted change in Energy=-3.226576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.697674 -1.825128 -0.724351 2 6 0 -0.216224 -2.916849 -0.220762 3 1 0 0.309833 -3.510059 0.525963 4 1 0 -1.104258 -2.461271 0.218927 5 1 0 -0.506075 -3.546734 -1.061645 6 6 0 1.887818 -2.462227 -1.393072 7 1 0 1.539332 -3.025196 -2.259075 8 1 0 2.595848 -1.703878 -1.719737 9 1 0 2.374601 -3.126917 -0.679311 10 6 0 1.124548 -0.985999 0.476512 11 1 0 0.198195 -0.542332 0.876847 12 1 0 1.508898 -1.705047 1.231128 13 6 0 -0.058683 -0.966469 -1.709194 14 1 0 -0.891063 -0.492082 -1.188460 15 1 0 0.603438 -0.195640 -2.104966 16 1 0 -0.430060 -1.592827 -2.519898 17 8 0 2.062674 -0.004924 0.214690 18 1 0 2.225353 0.187280 -0.715936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510188 0.000000 3 H 2.133705 1.089143 0.000000 4 H 2.131059 1.090634 1.787144 0.000000 5 H 2.127605 1.089886 1.785372 1.782110 0.000000 6 C 1.506494 2.451119 2.696420 3.398685 2.648909 7 H 2.122246 2.692292 3.082726 3.667026 2.426836 8 H 2.146755 3.409688 3.678494 4.245332 3.667578 9 H 2.123386 2.639464 2.421312 3.654091 2.936106 10 C 1.525919 2.451947 2.652750 2.685210 3.403266 11 H 2.111606 2.648551 2.990483 2.410720 3.644198 12 H 2.120472 2.559784 2.278833 2.902586 3.564931 13 C 1.509731 2.458502 3.406110 2.654300 2.697637 14 H 2.125205 2.696543 3.672817 2.429793 3.081427 15 H 2.137805 3.409847 4.241859 3.667395 3.680947 16 H 2.133012 2.661727 3.674302 2.951255 2.439269 17 O 2.461334 3.723212 3.931324 4.007882 4.557622 18 H 2.526591 3.980216 4.345325 4.356042 4.639297 6 7 8 9 10 6 C 0.000000 7 H 1.090108 0.000000 8 H 1.087709 1.775666 0.000000 9 H 1.090058 1.789881 1.776648 0.000000 10 C 2.501434 3.437121 2.739267 2.735341 0.000000 11 H 3.419555 4.218681 3.720239 3.720007 1.102378 12 H 2.757413 3.731653 3.144688 2.533956 1.110946 13 C 2.475094 2.663527 2.755072 3.413073 2.485503 14 H 3.412552 3.670109 3.729511 4.226837 2.660596 15 H 2.700711 2.984298 2.528415 3.709703 2.749591 16 H 2.719954 2.449126 3.131886 3.688810 3.429798 17 O 2.941736 3.938964 2.629207 3.262419 1.382440 18 H 2.755419 3.629312 2.172870 3.317759 2.002571 11 12 13 14 15 11 H 0.000000 12 H 1.787558 0.000000 13 C 2.633151 3.412961 0.000000 14 H 2.335487 3.617389 1.090441 0.000000 15 H 3.029129 3.771961 1.090513 1.778031 0.000000 16 H 3.610557 4.224020 1.089718 1.787985 1.786734 17 O 2.050254 2.056753 3.020937 3.306164 2.747098 18 H 2.679302 2.808072 2.744909 3.224417 2.169480 16 17 18 16 H 0.000000 17 O 4.026554 0.000000 18 H 3.670733 0.964091 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.380138 0.010363 0.001177 2 6 0 1.543568 -0.950826 0.057878 3 1 0 1.440766 -1.588341 0.934940 4 1 0 1.547308 -1.557039 -0.848750 5 1 0 2.468696 -0.377894 0.119019 6 6 0 0.422309 0.891763 1.222192 7 1 0 1.338421 1.481864 1.192942 8 1 0 -0.434797 1.561158 1.241931 9 1 0 0.406708 0.259158 2.109769 10 6 0 -0.902725 -0.814950 -0.038200 11 1 0 -0.855065 -1.398947 -0.971963 12 1 0 -0.833887 -1.528164 0.810793 13 6 0 0.493243 0.845477 -1.251452 14 1 0 0.423886 0.185064 -2.116383 15 1 0 -0.323910 1.566876 -1.284044 16 1 0 1.451085 1.365117 -1.250804 17 8 0 -2.078964 -0.091435 0.026047 18 1 0 -1.996840 0.861295 -0.096566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5281195 2.6552970 2.6401135 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5100119593 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= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998828 0.047151 0.010970 0.000081 Ang= 5.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.377381398 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0096 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 -0.001838462 -0.002321478 -0.003377254 2 6 -0.002745996 0.000655220 0.000148262 3 1 0.000672068 -0.000283348 0.000027619 4 1 0.000338520 0.000095188 0.000409337 5 1 0.000237371 0.000119889 -0.000157817 6 6 0.001667038 -0.001850942 -0.000427648 7 1 -0.000097084 -0.000534339 0.000539331 8 1 -0.000151759 0.001698303 0.000471554 9 1 0.000165886 -0.000133775 -0.000065175 10 6 -0.001997748 0.000966879 0.013007127 11 1 0.001282215 -0.002150115 -0.003018164 12 1 0.000610980 0.007347571 -0.007857340 13 6 0.000236906 0.001845256 0.000701616 14 1 -0.000356065 -0.000572212 -0.000347310 15 1 -0.000281865 -0.000830828 -0.001020046 16 1 0.000925828 0.000018209 -0.000306085 17 8 0.004914365 -0.005944952 0.000968207 18 1 -0.003582198 0.001875474 0.000303786 ------------------------------------------------------------------- Cartesian Forces: Max 0.013007127 RMS 0.002818547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009881076 RMS 0.001516572 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 13 12 DE= 7.12D-05 DEPred=-3.23D-04 R=-2.21D-01 Trust test=-2.21D-01 RLast= 4.35D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59964. Iteration 1 RMS(Cart)= 0.02924786 RMS(Int)= 0.00078743 Iteration 2 RMS(Cart)= 0.00094042 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85384 0.00062 -0.00019 0.00000 -0.00019 2.85365 R2 2.84686 0.00137 0.00283 0.00000 0.00283 2.84969 R3 2.88357 0.00417 0.01384 0.00000 0.01384 2.89741 R4 2.85298 0.00063 -0.00150 0.00000 -0.00150 2.85148 R5 2.05818 0.00050 0.00113 0.00000 0.00113 2.05931 R6 2.06100 -0.00007 -0.00045 0.00000 -0.00045 2.06055 R7 2.05959 -0.00001 0.00015 0.00000 0.00015 2.05973 R8 2.06001 -0.00012 -0.00007 0.00000 -0.00007 2.05993 R9 2.05547 0.00094 0.00156 0.00000 0.00156 2.05703 R10 2.05991 0.00011 0.00012 0.00000 0.00012 2.06003 R11 2.08319 -0.00304 -0.00559 0.00000 -0.00559 2.07760 R12 2.09938 -0.00988 -0.01520 0.00000 -0.01520 2.08418 R13 2.61243 -0.00223 -0.00045 0.00000 -0.00045 2.61199 R14 2.06064 -0.00014 -0.00019 0.00000 -0.00019 2.06044 R15 2.06077 -0.00039 -0.00077 0.00000 -0.00077 2.06000 R16 2.05927 -0.00010 0.00042 0.00000 0.00042 2.05969 R17 1.82187 -0.00052 -0.00093 0.00000 -0.00093 1.82093 A1 1.89693 0.00111 0.00518 0.00000 0.00519 1.90212 A2 1.88011 -0.00023 -0.00297 0.00000 -0.00297 1.87714 A3 1.90234 -0.00057 0.00099 0.00000 0.00099 1.90333 A4 1.94002 -0.00125 -0.00914 0.00000 -0.00914 1.93088 A5 1.92490 -0.00029 0.00053 0.00000 0.00053 1.92543 A6 1.91852 0.00123 0.00547 0.00000 0.00547 1.92399 A7 1.90717 -0.00056 -0.00228 0.00000 -0.00228 1.90489 A8 1.90202 0.00005 0.00040 0.00000 0.00040 1.90243 A9 1.89806 -0.00032 -0.00027 0.00000 -0.00026 1.89780 A10 1.92238 0.00022 0.00023 0.00000 0.00023 1.92262 A11 1.92053 0.00022 -0.00120 0.00000 -0.00119 1.91933 A12 1.91337 0.00038 0.00308 0.00000 0.00308 1.91646 A13 1.89493 0.00028 0.00235 0.00000 0.00235 1.89728 A14 1.93126 -0.00221 -0.00800 0.00000 -0.00800 1.92327 A15 1.89654 0.00055 0.00089 0.00000 0.00089 1.89742 A16 1.90664 0.00107 0.00466 0.00000 0.00465 1.91129 A17 1.92626 -0.00031 -0.00179 0.00000 -0.00179 1.92447 A18 1.90826 0.00060 0.00180 0.00000 0.00180 1.91006 A19 1.84631 -0.00098 -0.00420 0.00000 -0.00420 1.84211 A20 1.84982 0.00023 -0.00784 0.00000 -0.00782 1.84200 A21 2.01645 -0.00044 -0.00273 0.00000 -0.00271 2.01375 A22 1.88025 0.00168 0.01910 0.00000 0.01910 1.89935 A23 1.93201 0.00179 0.00039 0.00000 0.00040 1.93240 A24 1.93178 -0.00211 -0.00343 0.00000 -0.00340 1.92839 A25 1.89477 0.00044 0.00291 0.00000 0.00293 1.89770 A26 1.91196 0.00076 0.00522 0.00000 0.00523 1.91719 A27 1.90618 -0.00079 -0.00476 0.00000 -0.00476 1.90142 A28 1.90633 0.00022 0.00497 0.00000 0.00499 1.91133 A29 1.92323 0.00012 -0.00006 0.00000 -0.00006 1.92317 A30 1.92113 -0.00072 -0.00818 0.00000 -0.00818 1.91295 A31 2.02506 -0.00188 -0.00303 0.00000 -0.00303 2.02204 D1 1.09029 -0.00057 0.00391 0.00000 0.00392 1.09421 D2 -3.09149 -0.00061 0.00307 0.00000 0.00307 -3.08842 D3 -1.00645 -0.00031 0.00687 0.00000 0.00688 -0.99958 D4 -1.01340 0.00043 0.01366 0.00000 0.01366 -0.99974 D5 1.08800 0.00038 0.01282 0.00000 0.01281 1.10081 D6 -3.11015 0.00069 0.01662 0.00000 0.01662 -3.09353 D7 -3.09439 -0.00060 0.00827 0.00000 0.00827 -3.08613 D8 -0.99299 -0.00064 0.00742 0.00000 0.00742 -0.98557 D9 1.09205 -0.00034 0.01123 0.00000 0.01123 1.10328 D10 1.10424 -0.00007 0.01186 0.00000 0.01186 1.11609 D11 -3.08664 0.00008 0.01421 0.00000 0.01420 -3.07244 D12 -0.99133 -0.00018 0.01213 0.00000 0.01212 -0.97920 D13 -3.11269 -0.00040 0.00600 0.00000 0.00601 -3.10668 D14 -1.02038 -0.00025 0.00835 0.00000 0.00835 -1.01203 D15 1.07493 -0.00051 0.00627 0.00000 0.00628 1.08121 D16 -0.98022 0.00012 0.00711 0.00000 0.00711 -0.97312 D17 1.11208 0.00027 0.00945 0.00000 0.00945 1.12154 D18 -3.07579 0.00000 0.00738 0.00000 0.00738 -3.06841 D19 -1.09299 0.00063 0.06020 0.00000 0.06019 -1.03280 D20 0.90047 0.00219 0.07645 0.00000 0.07645 0.97693 D21 3.04651 -0.00063 0.06456 0.00000 0.06454 3.11106 D22 3.11382 0.00014 0.06095 0.00000 0.06096 -3.10841 D23 -1.17590 0.00170 0.07720 0.00000 0.07722 -1.09868 D24 0.97014 -0.00112 0.06531 0.00000 0.06531 1.03545 D25 0.97766 0.00051 0.06271 0.00000 0.06271 1.04037 D26 2.97113 0.00207 0.07896 0.00000 0.07897 3.05010 D27 -1.16602 -0.00076 0.06707 0.00000 0.06706 -1.09896 D28 1.09533 -0.00069 0.01156 0.00000 0.01156 1.10689 D29 -3.10747 0.00027 0.02249 0.00000 0.02248 -3.08499 D30 -1.00214 -0.00063 0.01271 0.00000 0.01271 -0.98943 D31 -3.10668 0.00014 0.01885 0.00000 0.01886 -3.08782 D32 -1.02630 0.00111 0.02978 0.00000 0.02978 -0.99652 D33 1.07904 0.00021 0.02000 0.00000 0.02001 1.09904 D34 -0.96159 -0.00080 0.01138 0.00000 0.01139 -0.95020 D35 1.11879 0.00017 0.02231 0.00000 0.02231 1.14110 D36 -3.05905 -0.00073 0.01253 0.00000 0.01253 -3.04652 D37 0.21603 0.00259 -0.07739 0.00000 -0.07739 0.13865 D38 -1.88155 0.00283 -0.07023 0.00000 -0.07024 -1.95178 D39 2.31807 0.00094 -0.09219 0.00000 -0.09219 2.22588 Item Value Threshold Converged? Maximum Force 0.009881 0.000450 NO RMS Force 0.001517 0.000300 NO Maximum Displacement 0.132642 0.001800 NO RMS Displacement 0.029141 0.001200 NO Predicted change in Energy=-5.795169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.695706 -1.826897 -0.725246 2 6 0 -0.227864 -2.910404 -0.221863 3 1 0 0.291296 -3.500133 0.533272 4 1 0 -1.116662 -2.447775 0.208226 5 1 0 -0.511546 -3.546164 -1.060525 6 6 0 1.889391 -2.468164 -1.387010 7 1 0 1.548400 -3.022806 -2.261280 8 1 0 2.602591 -1.705886 -1.695522 9 1 0 2.364478 -3.142141 -0.673977 10 6 0 1.132268 -0.992469 0.484704 11 1 0 0.203644 -0.596155 0.919811 12 1 0 1.579089 -1.710249 1.192895 13 6 0 -0.050014 -0.963606 -1.712929 14 1 0 -0.873377 -0.470667 -1.195313 15 1 0 0.621320 -0.211717 -2.128022 16 1 0 -0.433580 -1.594118 -2.514994 17 8 0 2.019126 0.031331 0.209381 18 1 0 2.187585 0.201720 -0.723951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510087 0.000000 3 H 2.132401 1.089741 0.000000 4 H 2.131089 1.090396 1.787584 0.000000 5 H 2.127381 1.089964 1.785178 1.783915 0.000000 6 C 1.507991 2.456809 2.703026 3.403168 2.652014 7 H 2.125249 2.706838 3.101237 3.678543 2.441126 8 H 2.142962 3.410866 3.678170 4.243525 3.672560 9 H 2.125393 2.641656 2.425633 3.657700 2.929876 10 C 1.533243 2.455131 2.645368 2.692962 3.407523 11 H 2.112597 2.616364 2.930901 2.382868 3.624331 12 H 2.115003 2.589785 2.301564 2.963207 3.580396 13 C 1.508936 2.458644 3.405272 2.651666 2.703377 14 H 2.126580 2.704923 3.677245 2.436815 3.099640 15 H 2.140589 3.411373 4.243240 3.671320 3.679874 16 H 2.129007 2.652052 3.667460 2.934494 2.435578 17 O 2.465355 3.726759 3.944812 3.997391 4.562393 18 H 2.518132 3.971372 4.345139 4.336684 4.630899 6 7 8 9 10 6 C 0.000000 7 H 1.090070 0.000000 8 H 1.088532 1.779235 0.000000 9 H 1.090123 1.788786 1.778505 0.000000 10 C 2.500844 3.440329 2.724738 2.735319 0.000000 11 H 3.415784 4.220941 3.718389 3.700191 1.099421 12 H 2.706775 3.695277 3.064397 2.480395 1.102901 13 C 2.476128 2.663817 2.754559 3.413973 2.495639 14 H 3.414620 3.676235 3.722678 4.229926 2.667836 15 H 2.692333 2.963015 2.518935 3.706782 2.774343 16 H 2.726261 2.456372 3.146802 3.689831 3.436866 17 O 2.968631 3.956451 2.643296 3.312176 1.382203 18 H 2.767101 3.628982 2.180629 3.348909 2.000157 11 12 13 14 15 11 H 0.000000 12 H 1.790986 0.000000 13 C 2.670334 3.413980 0.000000 14 H 2.376862 3.640699 1.090340 0.000000 15 H 3.100247 3.767148 1.090106 1.780764 0.000000 16 H 3.633162 4.220516 1.089943 1.788049 1.781459 17 O 2.048030 2.047934 2.994414 3.254495 2.734298 18 H 2.697143 2.774921 2.709781 3.169192 2.143719 16 17 18 16 H 0.000000 17 O 4.009996 0.000000 18 H 3.647379 0.963597 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.383233 0.010942 0.001160 2 6 0 1.545879 -0.952110 -0.032745 3 1 0 1.457385 -1.648607 0.800679 4 1 0 1.530385 -1.494184 -0.978726 5 1 0 2.472791 -0.385072 0.052822 6 6 0 0.447927 0.813325 1.276321 7 1 0 1.356102 1.416092 1.264396 8 1 0 -0.420169 1.465404 1.354442 9 1 0 0.462323 0.125567 2.121986 10 6 0 -0.905524 -0.818065 -0.050691 11 1 0 -0.850203 -1.390386 -0.987768 12 1 0 -0.840510 -1.518698 0.798589 13 6 0 0.464952 0.924167 -1.197267 14 1 0 0.360769 0.324676 -2.102030 15 1 0 -0.336096 1.662339 -1.155375 16 1 0 1.429911 1.430910 -1.190823 17 8 0 -2.079965 -0.091787 0.010105 18 1 0 -1.984996 0.865762 -0.040868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5218117 2.6532775 2.6361043 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.3904167976 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= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.016844 0.004404 -0.000015 Ang= 2.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 -0.030311 -0.006570 -0.000118 Ang= -3.55 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.377504791 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0096 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 -0.000299580 -0.000937093 -0.001241288 2 6 -0.001503317 0.000277602 0.000136156 3 1 0.000346920 -0.000157283 -0.000036233 4 1 0.000180006 0.000037872 0.000244909 5 1 0.000121970 0.000127944 -0.000095630 6 6 0.000758220 -0.001049751 -0.000362450 7 1 -0.000083067 -0.000274848 0.000285217 8 1 -0.000116870 0.000913846 0.000269587 9 1 0.000089470 -0.000012574 -0.000002641 10 6 -0.001308293 0.000381334 0.006003200 11 1 0.000692370 -0.001193924 -0.001652922 12 1 -0.000086765 0.004037705 -0.003510569 13 6 0.000046561 0.000950525 0.000143752 14 1 -0.000214417 -0.000334365 -0.000158689 15 1 -0.000116123 -0.000417545 -0.000447212 16 1 0.000521533 0.000022794 -0.000135454 17 8 0.003301762 -0.003790639 0.000512284 18 1 -0.002330381 0.001418397 0.000047983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006003200 RMS 0.001452835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004916991 RMS 0.000777232 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 13 12 14 ITU= 0 -1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00767 0.00769 0.00809 0.01051 Eigenvalues --- 0.04701 0.04992 0.05312 0.05679 0.06050 Eigenvalues --- 0.06063 0.06137 0.06161 0.06186 0.06205 Eigenvalues --- 0.08133 0.12024 0.14297 0.14716 0.15083 Eigenvalues --- 0.15781 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16018 0.16040 0.16233 0.16520 0.17066 Eigenvalues --- 0.24601 0.33559 0.35668 0.35755 0.36054 Eigenvalues --- 0.37182 0.37205 0.37221 0.37229 0.37230 Eigenvalues --- 0.37231 0.37261 0.37288 0.37406 0.39006 Eigenvalues --- 0.46735 0.56159 0.66498 RFO step: Lambda=-1.30450247D-03 EMin= 1.07777921D-04 Quartic linear search produced a step of -0.00631. Iteration 1 RMS(Cart)= 0.05678957 RMS(Int)= 0.03680715 Iteration 2 RMS(Cart)= 0.03242688 RMS(Int)= 0.00324233 Iteration 3 RMS(Cart)= 0.00340878 RMS(Int)= 0.00004753 Iteration 4 RMS(Cart)= 0.00002714 RMS(Int)= 0.00004357 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85365 0.00040 0.00000 0.00212 0.00212 2.85577 R2 2.84969 0.00061 0.00001 -0.00614 -0.00613 2.84356 R3 2.89741 0.00165 0.00006 -0.03156 -0.03150 2.86591 R4 2.85148 0.00040 -0.00001 0.00605 0.00604 2.85751 R5 2.05931 0.00022 0.00000 -0.00223 -0.00222 2.05709 R6 2.06055 -0.00003 0.00000 0.00094 0.00094 2.06149 R7 2.05973 -0.00003 0.00000 -0.00079 -0.00079 2.05894 R8 2.05993 -0.00006 0.00000 -0.00020 -0.00020 2.05974 R9 2.05703 0.00049 0.00001 -0.00205 -0.00204 2.05499 R10 2.06003 0.00005 0.00000 -0.00030 -0.00030 2.05973 R11 2.07760 -0.00167 -0.00002 0.00823 0.00821 2.08581 R12 2.08418 -0.00492 -0.00006 0.02328 0.02322 2.10740 R13 2.61199 -0.00125 0.00000 -0.00301 -0.00301 2.60898 R14 2.06044 -0.00006 0.00000 0.00016 0.00015 2.06060 R15 2.06000 -0.00019 0.00000 0.00104 0.00103 2.06103 R16 2.05969 -0.00010 0.00000 -0.00180 -0.00180 2.05790 R17 1.82093 -0.00020 0.00000 0.00193 0.00192 1.82286 A1 1.90212 0.00057 0.00002 -0.00626 -0.00633 1.89579 A2 1.87714 -0.00013 -0.00001 0.00690 0.00688 1.88401 A3 1.90333 -0.00028 0.00000 -0.00352 -0.00354 1.89979 A4 1.93088 -0.00056 -0.00004 0.01433 0.01430 1.94517 A5 1.92543 -0.00021 0.00000 -0.00529 -0.00530 1.92013 A6 1.92399 0.00062 0.00002 -0.00611 -0.00606 1.91793 A7 1.90489 -0.00028 -0.00001 0.00252 0.00251 1.90740 A8 1.90243 0.00006 0.00000 0.00064 0.00064 1.90307 A9 1.89780 -0.00024 0.00000 -0.00203 -0.00203 1.89576 A10 1.92262 0.00011 0.00000 0.00039 0.00039 1.92301 A11 1.91933 0.00014 -0.00001 0.00302 0.00302 1.92235 A12 1.91646 0.00021 0.00001 -0.00455 -0.00454 1.91191 A13 1.89728 0.00013 0.00001 -0.00481 -0.00479 1.89249 A14 1.92327 -0.00122 -0.00003 0.00675 0.00672 1.92999 A15 1.89742 0.00025 0.00000 -0.00014 -0.00014 1.89728 A16 1.91129 0.00060 0.00002 -0.00450 -0.00447 1.90682 A17 1.92447 -0.00011 -0.00001 0.00545 0.00544 1.92992 A18 1.91006 0.00034 0.00001 -0.00265 -0.00264 1.90742 A19 1.84211 -0.00044 -0.00002 0.01129 0.01109 1.85319 A20 1.84200 0.00031 -0.00003 0.02143 0.02142 1.86342 A21 2.01375 -0.00036 -0.00001 0.00274 0.00259 2.01634 A22 1.89935 0.00071 0.00008 -0.04271 -0.04259 1.85675 A23 1.93240 0.00102 0.00000 0.02022 0.02002 1.95242 A24 1.92839 -0.00117 -0.00001 -0.01541 -0.01545 1.91294 A25 1.89770 0.00020 0.00001 -0.00344 -0.00347 1.89423 A26 1.91719 0.00030 0.00002 -0.01017 -0.01018 1.90700 A27 1.90142 -0.00040 -0.00002 0.00688 0.00687 1.90829 A28 1.91133 0.00015 0.00002 -0.00614 -0.00620 1.90513 A29 1.92317 0.00007 0.00000 0.00005 0.00006 1.92323 A30 1.91295 -0.00032 -0.00003 0.01267 0.01265 1.92560 A31 2.02204 -0.00074 -0.00001 0.00063 0.00062 2.02265 D1 1.09421 -0.00028 0.00002 -0.03218 -0.03218 1.06203 D2 -3.08842 -0.00028 0.00001 -0.02979 -0.02980 -3.11823 D3 -0.99958 -0.00013 0.00003 -0.03612 -0.03611 -1.03569 D4 -0.99974 0.00015 0.00006 -0.04982 -0.04975 -1.04949 D5 1.10081 0.00015 0.00005 -0.04743 -0.04737 1.05344 D6 -3.09353 0.00029 0.00007 -0.05376 -0.05368 3.13598 D7 -3.08613 -0.00036 0.00003 -0.04451 -0.04446 -3.13059 D8 -0.98557 -0.00036 0.00003 -0.04213 -0.04208 -1.02766 D9 1.10328 -0.00022 0.00005 -0.04845 -0.04839 1.05488 D10 1.11609 -0.00006 0.00005 -0.03677 -0.03670 1.07940 D11 -3.07244 0.00002 0.00006 -0.04119 -0.04111 -3.11355 D12 -0.97920 -0.00014 0.00005 -0.04045 -0.04038 -1.01958 D13 -3.10668 -0.00020 0.00003 -0.02371 -0.02369 -3.13037 D14 -1.01203 -0.00012 0.00004 -0.02813 -0.02810 -1.04013 D15 1.08121 -0.00028 0.00003 -0.02739 -0.02737 1.05384 D16 -0.97312 0.00006 0.00003 -0.02535 -0.02533 -0.99844 D17 1.12154 0.00014 0.00004 -0.02976 -0.02974 1.09179 D18 -3.06841 -0.00002 0.00003 -0.02902 -0.02901 -3.09742 D19 -1.03280 0.00038 0.00025 -0.09706 -0.09672 -1.12953 D20 0.97693 0.00112 0.00032 -0.13084 -0.13050 0.84643 D21 3.11106 -0.00037 0.00027 -0.13294 -0.13264 2.97841 D22 -3.10841 0.00009 0.00026 -0.10181 -0.10156 3.07322 D23 -1.09868 0.00083 0.00032 -0.13560 -0.13533 -1.23401 D24 1.03545 -0.00066 0.00028 -0.13769 -0.13748 0.89797 D25 1.04037 0.00031 0.00026 -0.10065 -0.10034 0.94003 D26 3.05010 0.00105 0.00033 -0.13443 -0.13412 2.91598 D27 -1.09896 -0.00044 0.00028 -0.13653 -0.13626 -1.23522 D28 1.10689 -0.00037 0.00005 -0.04334 -0.04330 1.06359 D29 -3.08499 0.00012 0.00009 -0.05900 -0.05887 3.13933 D30 -0.98943 -0.00034 0.00005 -0.04543 -0.04536 -1.03479 D31 -3.08782 0.00002 0.00008 -0.05643 -0.05638 3.13898 D32 -0.99652 0.00051 0.00013 -0.07209 -0.07195 -1.06847 D33 1.09904 0.00005 0.00008 -0.05851 -0.05845 1.04060 D34 -0.95020 -0.00041 0.00005 -0.04603 -0.04601 -0.99621 D35 1.14110 0.00008 0.00009 -0.06170 -0.06158 1.07952 D36 -3.04652 -0.00038 0.00005 -0.04812 -0.04807 -3.09460 D37 0.13865 0.00169 -0.00033 0.39977 0.39956 0.53821 D38 -1.95178 0.00175 -0.00030 0.36758 0.36719 -1.58459 D39 2.22588 0.00097 -0.00039 0.41807 0.41765 2.64353 Item Value Threshold Converged? Maximum Force 0.004917 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.214913 0.001800 NO RMS Displacement 0.060170 0.001200 NO Predicted change in Energy=-1.087614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.703730 -1.829865 -0.723461 2 6 0 -0.214988 -2.917824 -0.217441 3 1 0 0.319403 -3.532655 0.504629 4 1 0 -1.086286 -2.458309 0.251322 5 1 0 -0.534262 -3.525087 -1.063848 6 6 0 1.885395 -2.473566 -1.396947 7 1 0 1.524313 -3.053193 -2.246463 8 1 0 2.583174 -1.717578 -1.749282 9 1 0 2.388088 -3.120283 -0.677865 10 6 0 1.132059 -0.989978 0.464446 11 1 0 0.216052 -0.505992 0.845214 12 1 0 1.465362 -1.700128 1.257064 13 6 0 -0.052709 -0.972890 -1.713378 14 1 0 -0.903295 -0.521339 -1.201886 15 1 0 0.603834 -0.183553 -2.081372 16 1 0 -0.397013 -1.594105 -2.538879 17 8 0 2.132615 -0.072145 0.214326 18 1 0 2.156378 0.292191 -0.678520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511210 0.000000 3 H 2.134340 1.088566 0.000000 4 H 2.132909 1.090895 1.787273 0.000000 5 H 2.126562 1.089545 1.785756 1.781128 0.000000 6 C 1.504748 2.449533 2.681416 3.398222 2.659209 7 H 2.118826 2.675897 3.041415 3.661699 2.420536 8 H 2.144114 3.408348 3.674136 4.244530 3.668148 9 H 2.122338 2.651223 2.418223 3.656894 2.975396 10 C 1.516575 2.448693 2.669687 2.668796 3.396923 11 H 2.109789 2.670574 3.047518 2.420813 3.649989 12 H 2.125887 2.545687 2.288566 2.845569 3.565895 13 C 1.512132 2.459051 3.407407 2.671104 2.677217 14 H 2.126890 2.680680 3.670860 2.428406 3.029479 15 H 2.136409 3.408952 4.240848 3.670488 3.673754 16 H 2.136109 2.678515 3.678882 3.001195 2.433772 17 O 2.451680 3.714237 3.917543 4.007053 4.546292 18 H 2.572028 4.017483 4.404971 4.352554 4.686110 6 7 8 9 10 6 C 0.000000 7 H 1.089966 0.000000 8 H 1.087452 1.775455 0.000000 9 H 1.089964 1.791957 1.775830 0.000000 10 C 2.496664 3.429249 2.745128 2.724093 0.000000 11 H 3.418383 4.214053 3.715187 3.724517 1.103765 12 H 2.796142 3.756190 3.207480 2.571423 1.115189 13 C 2.471519 2.664364 2.739294 3.411902 2.479292 14 H 3.409697 3.659878 3.726406 4.226383 2.671883 15 H 2.712010 3.018173 2.526124 3.711843 2.722230 16 H 2.699417 2.430214 3.085486 3.680949 3.423886 17 O 2.902438 3.913076 2.601195 3.186286 1.380612 18 H 2.870362 3.748272 2.316864 3.420332 1.999890 11 12 13 14 15 11 H 0.000000 12 H 1.776614 0.000000 13 C 2.614693 3.414227 0.000000 14 H 2.333193 3.611997 1.090422 0.000000 15 H 2.969721 3.766615 1.090652 1.777367 0.000000 16 H 3.607204 4.229524 1.088992 1.787372 1.789040 17 O 2.063845 2.045204 3.050087 3.379968 2.760401 18 H 2.593015 2.862399 2.747986 3.208947 2.145860 16 17 18 16 H 0.000000 17 O 4.036771 0.000000 18 H 3.679518 0.964614 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.376902 0.008054 0.004243 2 6 0 1.539922 -0.954885 -0.058112 3 1 0 1.434470 -1.697579 0.730723 4 1 0 1.547150 -1.441373 -1.034498 5 1 0 2.463972 -0.393467 0.076244 6 6 0 0.395172 0.697559 1.341597 7 1 0 1.324238 1.261236 1.426043 8 1 0 -0.447282 1.379245 1.431752 9 1 0 0.332699 -0.057579 2.125106 10 6 0 -0.899342 -0.787294 -0.192279 11 1 0 -0.853939 -1.193269 -1.217667 12 1 0 -0.841730 -1.663129 0.495645 13 6 0 0.524951 1.025404 -1.104641 14 1 0 0.511332 0.500714 -2.060431 15 1 0 -0.312726 1.722845 -1.067276 16 1 0 1.466675 1.558279 -0.981740 17 8 0 -2.072379 -0.095774 0.035475 18 1 0 -2.048361 0.849182 -0.156781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346384 2.6608210 2.6461003 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6973312841 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= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998902 -0.044711 0.013917 0.001308 Ang= -5.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.380130127 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0096 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 -0.004458685 -0.005312166 -0.007168501 2 6 -0.002998219 0.001466926 -0.000175479 3 1 0.000898127 -0.000456193 0.000194828 4 1 0.000470743 0.000153265 0.000445023 5 1 0.000177041 -0.000215872 -0.000140859 6 6 0.003207473 -0.001599649 -0.001023359 7 1 -0.000068876 -0.000949547 0.000772587 8 1 -0.000210990 0.001997382 0.001078373 9 1 0.000091143 -0.000318203 -0.000166936 10 6 -0.002451671 0.005174719 0.020998734 11 1 0.000477439 -0.001803433 -0.005026035 12 1 0.001727855 0.009051374 -0.011275526 13 6 0.000684384 0.001881701 0.002718398 14 1 -0.000463795 -0.000648556 -0.000330638 15 1 -0.000258762 -0.001126870 -0.001918052 16 1 0.001064759 -0.000042810 -0.000687228 17 8 0.008870308 -0.011631568 0.000414446 18 1 -0.006758273 0.004379500 0.001290225 ------------------------------------------------------------------- Cartesian Forces: Max 0.020998734 RMS 0.004608656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013260855 RMS 0.002299720 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -2.63D-03 DEPred=-1.09D-03 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-01 DXNew= 1.2000D+00 2.4485D+00 Trust test= 2.41D+00 RLast= 8.16D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02616 0.00028 0.00767 0.00769 0.00782 Eigenvalues --- 0.03712 0.04769 0.05028 0.05410 0.05670 Eigenvalues --- 0.06029 0.06117 0.06129 0.06183 0.06201 Eigenvalues --- 0.06348 0.11287 0.13320 0.14593 0.14789 Eigenvalues --- 0.15270 0.15772 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16010 0.16083 0.16225 0.16596 Eigenvalues --- 0.23987 0.26508 0.34000 0.35649 0.35805 Eigenvalues --- 0.36045 0.37188 0.37206 0.37223 0.37230 Eigenvalues --- 0.37230 0.37232 0.37258 0.37271 0.37404 Eigenvalues --- 0.45120 0.56098 0.66420 RFO step: Lambda=-3.30418986D-02 EMin=-2.61600536D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09734030 RMS(Int)= 0.05017195 Iteration 2 RMS(Cart)= 0.03593967 RMS(Int)= 0.01180212 Iteration 3 RMS(Cart)= 0.01011049 RMS(Int)= 0.00213073 Iteration 4 RMS(Cart)= 0.00035305 RMS(Int)= 0.00209953 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00209953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85577 0.00031 0.00000 0.00360 0.00360 2.85937 R2 2.84356 0.00245 0.00000 0.03173 0.03173 2.87530 R3 2.86591 0.00841 0.00000 0.14491 0.14491 3.01082 R4 2.85751 -0.00033 0.00000 -0.00875 -0.00875 2.84876 R5 2.05709 0.00083 0.00000 0.01248 0.01248 2.06957 R6 2.06149 -0.00012 0.00000 -0.00230 -0.00230 2.05920 R7 2.05894 0.00018 0.00000 0.00118 0.00118 2.06013 R8 2.05974 -0.00007 0.00000 -0.00114 -0.00114 2.05859 R9 2.05499 0.00090 0.00000 0.01636 0.01636 2.07135 R10 2.05973 0.00012 0.00000 0.00146 0.00146 2.06119 R11 2.08581 -0.00292 0.00000 -0.04822 -0.04822 2.03759 R12 2.10740 -0.01326 0.00000 -0.22723 -0.22723 1.88017 R13 2.60898 -0.00360 0.00000 -0.03565 -0.03565 2.57333 R14 2.06060 -0.00006 0.00000 -0.00148 -0.00148 2.05912 R15 2.06103 -0.00032 0.00000 -0.00644 -0.00644 2.05459 R16 2.05790 0.00021 0.00000 0.00228 0.00228 2.06018 R17 1.82286 0.00029 0.00000 0.00357 0.00357 1.82643 A1 1.89579 0.00161 0.00000 0.06496 0.06422 1.96002 A2 1.88401 -0.00018 0.00000 -0.01321 -0.01220 1.87181 A3 1.89979 -0.00091 0.00000 -0.01278 -0.01324 1.88656 A4 1.94517 -0.00210 0.00000 -0.09288 -0.09200 1.85318 A5 1.92013 -0.00008 0.00000 -0.00805 -0.00730 1.91283 A6 1.91793 0.00167 0.00000 0.06330 0.06266 1.98059 A7 1.90740 -0.00074 0.00000 -0.02898 -0.02915 1.87826 A8 1.90307 -0.00012 0.00000 0.00198 0.00191 1.90497 A9 1.89576 0.00010 0.00000 -0.00194 -0.00209 1.89368 A10 1.92301 0.00029 0.00000 0.00664 0.00654 1.92955 A11 1.92235 0.00008 0.00000 -0.00267 -0.00294 1.91941 A12 1.91191 0.00038 0.00000 0.02475 0.02470 1.93661 A13 1.89249 0.00056 0.00000 0.02185 0.02201 1.91450 A14 1.92999 -0.00289 0.00000 -0.10973 -0.10987 1.82011 A15 1.89728 0.00062 0.00000 0.01472 0.01421 1.91150 A16 1.90682 0.00153 0.00000 0.06739 0.06801 1.97483 A17 1.92992 -0.00058 0.00000 -0.01519 -0.01540 1.91451 A18 1.90742 0.00072 0.00000 0.01943 0.01846 1.92588 A19 1.85319 -0.00113 0.00000 -0.02900 -0.02811 1.82508 A20 1.86342 -0.00070 0.00000 -0.03504 -0.04509 1.81833 A21 2.01634 -0.00103 0.00000 -0.06287 -0.06733 1.94901 A22 1.85675 0.00304 0.00000 0.17036 0.17251 2.02927 A23 1.95242 0.00253 0.00000 0.10879 0.10971 2.06213 A24 1.91294 -0.00243 0.00000 -0.13441 -0.14383 1.76911 A25 1.89423 0.00044 0.00000 0.02670 0.02537 1.91960 A26 1.90700 0.00136 0.00000 0.04462 0.04328 1.95028 A27 1.90829 -0.00094 0.00000 -0.04097 -0.04069 1.86759 A28 1.90513 0.00030 0.00000 0.04287 0.04025 1.94538 A29 1.92323 0.00016 0.00000 0.00181 0.00214 1.92537 A30 1.92560 -0.00127 0.00000 -0.07282 -0.07261 1.85300 A31 2.02265 -0.00476 0.00000 -0.12924 -0.12924 1.89341 D1 1.06203 -0.00088 0.00000 -0.05096 -0.05124 1.01079 D2 -3.11823 -0.00105 0.00000 -0.05923 -0.05955 3.10541 D3 -1.03569 -0.00060 0.00000 -0.02936 -0.02974 -1.06543 D4 -1.04949 0.00082 0.00000 0.03096 0.03090 -1.01859 D5 1.05344 0.00066 0.00000 0.02269 0.02259 1.07603 D6 3.13598 0.00111 0.00000 0.05257 0.05240 -3.09481 D7 -3.13059 -0.00056 0.00000 -0.03007 -0.02958 3.12301 D8 -1.02766 -0.00073 0.00000 -0.03833 -0.03789 -1.06555 D9 1.05488 -0.00028 0.00000 -0.00846 -0.00809 1.04680 D10 1.07940 -0.00012 0.00000 0.01177 0.01275 1.09215 D11 -3.11355 0.00037 0.00000 0.04221 0.04251 -3.07104 D12 -1.01958 -0.00011 0.00000 0.00869 0.00965 -1.00993 D13 -3.13037 -0.00059 0.00000 -0.01911 -0.02011 3.13270 D14 -1.04013 -0.00009 0.00000 0.01134 0.00964 -1.03049 D15 1.05384 -0.00057 0.00000 -0.02219 -0.02321 1.03063 D16 -0.99844 0.00006 0.00000 -0.00719 -0.00646 -1.00491 D17 1.09179 0.00055 0.00000 0.02325 0.02329 1.11509 D18 -3.09742 0.00007 0.00000 -0.01027 -0.00956 -3.10698 D19 -1.12953 0.00054 0.00000 0.07936 0.08028 -1.04925 D20 0.84643 0.00316 0.00000 0.24405 0.24240 1.08883 D21 2.97841 -0.00116 0.00000 0.00331 0.00598 2.98439 D22 3.07322 -0.00008 0.00000 0.06291 0.06194 3.13516 D23 -1.23401 0.00254 0.00000 0.22760 0.22406 -1.00995 D24 0.89797 -0.00178 0.00000 -0.01313 -0.01236 0.88561 D25 0.94003 0.00028 0.00000 0.09201 0.09289 1.03291 D26 2.91598 0.00290 0.00000 0.25671 0.25501 -3.11220 D27 -1.23522 -0.00142 0.00000 0.01597 0.01858 -1.21664 D28 1.06359 -0.00090 0.00000 -0.03854 -0.03882 1.02477 D29 3.13933 0.00050 0.00000 0.05447 0.05569 -3.08816 D30 -1.03479 -0.00080 0.00000 -0.03253 -0.03201 -1.06680 D31 3.13898 0.00046 0.00000 0.02805 0.02709 -3.11711 D32 -1.06847 0.00186 0.00000 0.12106 0.12160 -0.94686 D33 1.04060 0.00057 0.00000 0.03406 0.03390 1.07450 D34 -0.99621 -0.00111 0.00000 -0.05166 -0.05272 -1.04894 D35 1.07952 0.00029 0.00000 0.04135 0.04179 1.12132 D36 -3.09460 -0.00101 0.00000 -0.04564 -0.04591 -3.14051 D37 0.53821 0.00529 0.00000 0.48958 0.48271 1.02091 D38 -1.58459 0.00557 0.00000 0.48885 0.48830 -1.09629 D39 2.64353 0.00180 0.00000 0.29700 0.30443 2.94796 Item Value Threshold Converged? Maximum Force 0.013261 0.000450 NO RMS Force 0.002300 0.000300 NO Maximum Displacement 0.454682 0.001800 NO RMS Displacement 0.118288 0.001200 NO Predicted change in Energy=-2.887394D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.674158 -1.844219 -0.737414 2 6 0 -0.293409 -2.884058 -0.215819 3 1 0 0.246108 -3.506227 0.506141 4 1 0 -1.133178 -2.382067 0.263967 5 1 0 -0.630862 -3.493893 -1.054091 6 6 0 1.903554 -2.470004 -1.379338 7 1 0 1.605420 -3.060156 -2.245099 8 1 0 2.538210 -1.614771 -1.638655 9 1 0 2.407510 -3.110093 -0.654066 10 6 0 1.201278 -1.017397 0.518366 11 1 0 0.313626 -0.581439 0.948054 12 1 0 1.673346 -1.693737 1.074807 13 6 0 -0.050744 -0.997682 -1.752525 14 1 0 -0.918908 -0.526421 -1.292613 15 1 0 0.607674 -0.261281 -2.206720 16 1 0 -0.363328 -1.662993 -2.557628 17 8 0 2.225625 -0.186641 0.179386 18 1 0 1.915770 0.416779 -0.509096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513114 0.000000 3 H 2.119417 1.095171 0.000000 4 H 2.135066 1.089679 1.795776 0.000000 5 H 2.127155 1.090171 1.789847 1.796039 0.000000 6 C 1.521541 2.520290 2.715863 3.453972 2.752707 7 H 2.149155 2.784698 3.100973 3.775598 2.570523 8 H 2.083164 3.413740 3.664900 4.205687 3.730393 9 H 2.147998 2.745564 2.484887 3.729515 3.088532 10 C 1.593259 2.501508 2.665853 2.716013 3.458669 11 H 2.136679 2.650500 2.958755 2.409041 3.658283 12 H 2.074889 2.636419 2.376028 3.001306 3.616925 13 C 1.507500 2.445151 3.388582 2.674776 2.656203 14 H 2.140723 2.666306 3.670425 2.431517 2.990946 15 H 2.160780 3.413883 4.244999 3.692235 3.648604 16 H 2.102950 2.641961 3.627065 3.011833 2.384197 17 O 2.448497 3.711843 3.878776 4.013553 4.540804 18 H 2.589564 3.982714 4.382745 4.210375 4.698480 6 7 8 9 10 6 C 0.000000 7 H 1.089361 0.000000 8 H 1.096111 1.824009 0.000000 9 H 1.090736 1.782479 1.795129 0.000000 10 C 2.490891 3.460193 2.607103 2.684952 0.000000 11 H 3.392831 4.243701 3.564774 3.653112 1.078247 12 H 2.584262 3.590751 2.849053 2.352459 0.994942 13 C 2.475133 2.690597 2.663916 3.422267 2.593240 14 H 3.428021 3.701254 3.640867 4.260066 2.831235 15 H 2.691157 2.971645 2.425201 3.710239 2.889667 16 H 2.679251 2.434278 3.043971 3.659944 3.510915 17 O 2.783361 3.810495 2.332925 3.045373 1.361745 18 H 3.015127 3.898603 2.406352 3.563938 1.903429 11 12 13 14 15 11 H 0.000000 12 H 1.761281 0.000000 13 C 2.756655 3.383900 0.000000 14 H 2.557881 3.699606 1.089639 0.000000 15 H 3.184582 3.735773 1.087242 1.798984 0.000000 16 H 3.730661 4.164561 1.090201 1.789058 1.740913 17 O 2.098202 1.837969 3.093852 3.488598 2.883892 18 H 2.384657 2.649867 2.722865 3.088515 2.247845 16 17 18 16 H 0.000000 17 O 4.046422 0.000000 18 H 3.703542 0.966505 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.401647 0.003801 0.010776 2 6 0 1.544711 -0.972832 -0.159830 3 1 0 1.351891 -1.826931 0.497996 4 1 0 1.588522 -1.293530 -1.200327 5 1 0 2.469970 -0.477287 0.134796 6 6 0 0.243163 0.460839 1.453373 7 1 0 1.139287 0.992961 1.770411 8 1 0 -0.651682 1.093712 1.439819 9 1 0 0.084406 -0.406674 2.095185 10 6 0 -0.940594 -0.770600 -0.359586 11 1 0 -0.803584 -1.075911 -1.384588 12 1 0 -0.994456 -1.500906 0.313957 13 6 0 0.669617 1.196771 -0.871025 14 1 0 0.759579 0.879512 -1.909565 15 1 0 -0.092314 1.963471 -0.753860 16 1 0 1.603936 1.642520 -0.529128 17 8 0 -2.045748 -0.037813 -0.049735 18 1 0 -2.002476 0.799897 -0.529841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159783 2.6593950 2.6203350 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.3257144681 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= 150 RedAO= T EigKep= 4.21D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995993 -0.080621 0.037046 0.011182 Ang= -10.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.375216672 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0090 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 0.003363933 -0.003769527 0.006173689 2 6 0.011468010 -0.001403038 0.000716637 3 1 -0.003680063 0.000352640 -0.001377837 4 1 -0.000719251 -0.000279314 -0.000219462 5 1 -0.001281124 -0.000131281 0.000804369 6 6 -0.005514597 0.008013238 0.001611324 7 1 -0.000359112 0.002006456 -0.001441365 8 1 0.001871726 -0.010385492 -0.002928833 9 1 -0.000562241 0.001078340 0.000777274 10 6 -0.023421885 0.034205077 -0.058230834 11 1 -0.007295245 0.007314437 0.005598695 12 1 0.022977296 -0.062542162 0.056134663 13 6 0.002278673 -0.004404581 -0.000707708 14 1 0.000347788 0.000687522 0.000616440 15 1 0.003465732 0.003527142 0.003392687 16 1 -0.003335689 0.000001626 0.000255882 17 8 -0.003432911 0.012907942 -0.015295320 18 1 0.003828960 0.012820977 0.004119700 ------------------------------------------------------------------- Cartesian Forces: Max 0.062542162 RMS 0.016079232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084810202 RMS 0.010423911 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 16 15 DE= 4.91D-03 DEPred=-2.89D-02 R=-1.70D-01 Trust test=-1.70D-01 RLast= 1.01D+00 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58106. Iteration 1 RMS(Cart)= 0.06378605 RMS(Int)= 0.01237031 Iteration 2 RMS(Cart)= 0.01182932 RMS(Int)= 0.00067554 Iteration 3 RMS(Cart)= 0.00044000 RMS(Int)= 0.00050424 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00050424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85937 -0.00272 -0.00209 0.00000 -0.00209 2.85728 R2 2.87530 -0.00314 -0.01844 0.00000 -0.01844 2.85686 R3 3.01082 -0.00604 -0.08420 0.00000 -0.08420 2.92662 R4 2.84876 -0.00383 0.00509 0.00000 0.00509 2.85385 R5 2.06957 -0.00292 -0.00725 0.00000 -0.00725 2.06232 R6 2.05920 0.00033 0.00134 0.00000 0.00134 2.06053 R7 2.06013 -0.00015 -0.00069 0.00000 -0.00069 2.05944 R8 2.05859 0.00016 0.00066 0.00000 0.00066 2.05926 R9 2.07135 -0.00633 -0.00951 0.00000 -0.00951 2.06184 R10 2.06119 -0.00038 -0.00085 0.00000 -0.00085 2.06035 R11 2.03759 0.01119 0.02802 0.00000 0.02802 2.06561 R12 1.88017 0.08481 0.13204 0.00000 0.13204 2.01220 R13 2.57333 0.01878 0.02072 0.00000 0.02072 2.59404 R14 2.05912 0.00028 0.00086 0.00000 0.00086 2.05998 R15 2.05459 0.00307 0.00374 0.00000 0.00374 2.05833 R16 2.06018 0.00077 -0.00133 0.00000 -0.00133 2.05885 R17 1.82643 0.00384 -0.00208 0.00000 -0.00208 1.82435 A1 1.96002 -0.00577 -0.03732 0.00000 -0.03715 1.92286 A2 1.87181 -0.00052 0.00709 0.00000 0.00685 1.87866 A3 1.88656 0.00516 0.00769 0.00000 0.00781 1.89436 A4 1.85318 0.00724 0.05345 0.00000 0.05324 1.90642 A5 1.91283 -0.00001 0.00424 0.00000 0.00407 1.91689 A6 1.98059 -0.00652 -0.03641 0.00000 -0.03626 1.94432 A7 1.87826 0.00391 0.01694 0.00000 0.01698 1.89523 A8 1.90497 -0.00035 -0.00111 0.00000 -0.00109 1.90388 A9 1.89368 0.00124 0.00121 0.00000 0.00125 1.89492 A10 1.92955 -0.00154 -0.00380 0.00000 -0.00378 1.92577 A11 1.91941 -0.00172 0.00171 0.00000 0.00177 1.92118 A12 1.93661 -0.00130 -0.01435 0.00000 -0.01434 1.92227 A13 1.91450 -0.00276 -0.01279 0.00000 -0.01283 1.90167 A14 1.82011 0.01388 0.06384 0.00000 0.06388 1.88400 A15 1.91150 -0.00312 -0.00826 0.00000 -0.00813 1.90337 A16 1.97483 -0.00549 -0.03952 0.00000 -0.03966 1.93517 A17 1.91451 0.00173 0.00895 0.00000 0.00900 1.92351 A18 1.92588 -0.00387 -0.01073 0.00000 -0.01050 1.91538 A19 1.82508 0.00258 0.01633 0.00000 0.01599 1.84107 A20 1.81833 -0.00613 0.02620 0.00000 0.02865 1.84698 A21 1.94901 0.00679 0.03912 0.00000 0.04043 1.98944 A22 2.02927 -0.00478 -0.10024 0.00000 -0.10079 1.92848 A23 2.06213 -0.00999 -0.06375 0.00000 -0.06405 1.99808 A24 1.76911 0.01197 0.08357 0.00000 0.08584 1.85496 A25 1.91960 -0.00069 -0.01474 0.00000 -0.01444 1.90516 A26 1.95028 -0.00512 -0.02515 0.00000 -0.02484 1.92544 A27 1.86759 0.00344 0.02365 0.00000 0.02359 1.89118 A28 1.94538 0.00087 -0.02339 0.00000 -0.02274 1.92264 A29 1.92537 -0.00116 -0.00125 0.00000 -0.00131 1.92406 A30 1.85300 0.00288 0.04219 0.00000 0.04214 1.89514 A31 1.89341 0.01629 0.07510 0.00000 0.07510 1.96851 D1 1.01079 0.00200 0.02977 0.00000 0.02984 1.04063 D2 3.10541 0.00223 0.03460 0.00000 0.03468 3.14009 D3 -1.06543 0.00119 0.01728 0.00000 0.01738 -1.04805 D4 -1.01859 -0.00329 -0.01796 0.00000 -0.01795 -1.03654 D5 1.07603 -0.00306 -0.01313 0.00000 -0.01311 1.06292 D6 -3.09481 -0.00410 -0.03045 0.00000 -0.03041 -3.12522 D7 3.12301 0.00185 0.01719 0.00000 0.01708 3.14009 D8 -1.06555 0.00209 0.02202 0.00000 0.02191 -1.04364 D9 1.04680 0.00104 0.00470 0.00000 0.00461 1.05141 D10 1.09215 0.00024 -0.00741 0.00000 -0.00765 1.08450 D11 -3.07104 0.00031 -0.02470 0.00000 -0.02478 -3.09583 D12 -1.00993 0.00177 -0.00561 0.00000 -0.00585 -1.01577 D13 3.13270 0.00092 0.01169 0.00000 0.01194 -3.13854 D14 -1.03049 0.00099 -0.00560 0.00000 -0.00519 -1.03568 D15 1.03063 0.00246 0.01349 0.00000 0.01374 1.04437 D16 -1.00491 -0.00252 0.00376 0.00000 0.00358 -1.00133 D17 1.11509 -0.00245 -0.01353 0.00000 -0.01355 1.10154 D18 -3.10698 -0.00098 0.00556 0.00000 0.00539 -3.10160 D19 -1.04925 -0.00084 -0.04665 0.00000 -0.04687 -1.09612 D20 1.08883 -0.00793 -0.14085 0.00000 -0.14052 0.94831 D21 2.98439 0.00544 -0.00347 0.00000 -0.00405 2.98033 D22 3.13516 0.00234 -0.03599 0.00000 -0.03575 3.09941 D23 -1.00995 -0.00474 -0.13019 0.00000 -0.12939 -1.13934 D24 0.88561 0.00862 0.00718 0.00000 0.00707 0.89268 D25 1.03291 0.00133 -0.05397 0.00000 -0.05419 0.97872 D26 -3.11220 -0.00576 -0.14817 0.00000 -0.14783 3.02315 D27 -1.21664 0.00760 -0.01080 0.00000 -0.01137 -1.22801 D28 1.02477 0.00201 0.02256 0.00000 0.02264 1.04741 D29 -3.08816 -0.00103 -0.03236 0.00000 -0.03266 -3.12083 D30 -1.06680 0.00174 0.01860 0.00000 0.01848 -1.04832 D31 -3.11711 -0.00181 -0.01574 0.00000 -0.01551 -3.13262 D32 -0.94686 -0.00485 -0.07066 0.00000 -0.07081 -1.01767 D33 1.07450 -0.00208 -0.01970 0.00000 -0.01966 1.05484 D34 -1.04894 0.00316 0.03064 0.00000 0.03090 -1.01803 D35 1.12132 0.00013 -0.02428 0.00000 -0.02440 1.09692 D36 -3.14051 0.00289 0.02668 0.00000 0.02675 -3.11376 D37 1.02091 0.00586 -0.28048 0.00000 -0.27888 0.74203 D38 -1.09629 0.00429 -0.28373 0.00000 -0.28366 -1.37996 D39 2.94796 0.00733 -0.17689 0.00000 -0.17856 2.76940 Item Value Threshold Converged? Maximum Force 0.084810 0.000450 NO RMS Force 0.010424 0.000300 NO Maximum Displacement 0.237568 0.001800 NO RMS Displacement 0.068956 0.001200 NO Predicted change in Energy=-5.100418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.691441 -1.836064 -0.728104 2 6 0 -0.248744 -2.904530 -0.217615 3 1 0 0.286913 -3.523221 0.504397 4 1 0 -1.107466 -2.427365 0.255514 5 1 0 -0.574872 -3.511971 -1.061616 6 6 0 1.893900 -2.471726 -1.388040 7 1 0 1.559925 -3.054777 -2.245935 8 1 0 2.567982 -1.672428 -1.699798 9 1 0 2.396253 -3.116815 -0.666771 10 6 0 1.159571 -1.001937 0.489911 11 1 0 0.254734 -0.538162 0.891154 12 1 0 1.559211 -1.702420 1.185207 13 6 0 -0.050253 -0.981960 -1.728641 14 1 0 -0.909049 -0.522115 -1.239439 15 1 0 0.608142 -0.213506 -2.131631 16 1 0 -0.380165 -1.620730 -2.547261 17 8 0 2.172841 -0.120366 0.206287 18 1 0 2.041486 0.343794 -0.629962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512008 0.000000 3 H 2.128192 1.091333 0.000000 4 H 2.133825 1.090386 1.790848 0.000000 5 H 2.126838 1.089808 1.787511 1.787416 0.000000 6 C 1.511783 2.479545 2.696177 3.422198 2.698796 7 H 2.131510 2.721754 3.066647 3.710239 2.483746 8 H 2.119521 3.413047 3.672490 4.231087 3.697123 9 H 2.133183 2.691248 2.446655 3.688089 3.023183 10 C 1.548701 2.470588 2.668073 2.688168 3.422834 11 H 2.120674 2.661307 3.010181 2.414274 3.653093 12 H 2.105147 2.584894 2.323265 2.915655 3.588453 13 C 1.510191 2.453340 3.399728 2.672783 2.668539 14 H 2.132954 2.675075 3.671229 2.429863 3.013724 15 H 2.146980 3.411646 4.243353 3.680075 3.663922 16 H 2.122272 2.663206 3.657469 3.005857 2.412849 17 O 2.451786 3.714208 3.901925 4.010622 4.545381 18 H 2.565937 3.995847 4.395350 4.287108 4.679591 6 7 8 9 10 6 C 0.000000 7 H 1.089712 0.000000 8 H 1.091080 1.795921 0.000000 9 H 1.090288 1.788030 1.784065 0.000000 10 C 2.495239 3.443732 2.688495 2.709244 0.000000 11 H 3.408850 4.228262 3.653861 3.696306 1.093074 12 H 2.706556 3.688035 3.056430 2.476080 1.064812 13 C 2.472882 2.675227 2.707902 3.416221 2.527063 14 H 3.417541 3.677396 3.691191 4.240924 2.738625 15 H 2.702898 2.998630 2.481109 3.711113 2.792522 16 H 2.690605 2.431303 3.067969 3.671921 3.460940 17 O 2.854572 3.872962 2.489617 3.129034 1.372708 18 H 2.919523 3.793884 2.342413 3.478940 1.960327 11 12 13 14 15 11 H 0.000000 12 H 1.773026 0.000000 13 C 2.674565 3.405869 0.000000 14 H 2.427772 3.655726 1.090094 0.000000 15 H 3.060641 3.758032 1.089224 1.786928 0.000000 16 H 3.660293 4.207038 1.089499 1.788036 1.769119 17 O 2.079117 1.959010 3.070576 3.427764 2.814749 18 H 2.506815 2.777483 2.709261 3.134791 2.149434 16 17 18 16 H 0.000000 17 O 4.043632 0.000000 18 H 3.660571 0.965407 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.387224 0.006028 0.007135 2 6 0 1.542607 -0.954361 -0.162892 3 1 0 1.400659 -1.793734 0.519979 4 1 0 1.565634 -1.305211 -1.195033 5 1 0 2.467720 -0.430137 0.075929 6 6 0 0.331037 0.506850 1.432446 7 1 0 1.248527 1.052055 1.652529 8 1 0 -0.539835 1.157442 1.526075 9 1 0 0.228474 -0.344937 2.105251 10 6 0 -0.916185 -0.766341 -0.313876 11 1 0 -0.830300 -1.060369 -1.363154 12 1 0 -0.907456 -1.624977 0.315800 13 6 0 0.585869 1.168067 -0.936730 14 1 0 0.615605 0.795998 -1.960930 15 1 0 -0.221675 1.890101 -0.822944 16 1 0 1.526645 1.656947 -0.685844 17 8 0 -2.063116 -0.076732 -0.008402 18 1 0 -2.019601 0.853188 -0.264070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5219686 2.6602760 2.6357519 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.4776319651 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= 150 RedAO= T EigKep= 4.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997631 -0.066796 0.015824 0.004412 Ang= -7.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.013825 -0.020779 -0.007974 Ang= 3.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.383704540 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0094 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 -0.000135749 -0.003993848 -0.000516452 2 6 0.003113625 0.000441989 0.000212761 3 1 -0.001016532 -0.000121918 -0.000516477 4 1 -0.000000923 -0.000059064 0.000150267 5 1 -0.000385079 -0.000199797 0.000218802 6 6 -0.000334250 0.002652869 0.000106586 7 1 -0.000181697 0.000271409 -0.000169959 8 1 0.000241467 -0.003292144 -0.000251045 9 1 -0.000164739 0.000352020 0.000245931 10 6 -0.006090940 0.011526919 -0.010543708 11 1 -0.003091567 0.001958169 -0.000944169 12 1 0.004095421 -0.013164958 0.013971136 13 6 0.001359066 -0.000809232 0.001718648 14 1 -0.000077864 -0.000011677 0.000158602 15 1 0.001217336 0.000686426 0.000184550 16 1 -0.000672391 0.000030208 -0.000242298 17 8 0.006082914 -0.005197242 -0.007539201 18 1 -0.003958096 0.008929870 0.003756027 ------------------------------------------------------------------- Cartesian Forces: Max 0.013971136 RMS 0.004227939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019319712 RMS 0.002650776 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.47012 0.00043 0.00766 0.00768 0.00769 Eigenvalues --- 0.04349 0.04691 0.05065 0.05281 0.05640 Eigenvalues --- 0.05951 0.06164 0.06194 0.06223 0.06239 Eigenvalues --- 0.06265 0.08575 0.12581 0.14339 0.14723 Eigenvalues --- 0.15107 0.15747 0.15989 0.15995 0.15998 Eigenvalues --- 0.16002 0.16010 0.16054 0.16226 0.16569 Eigenvalues --- 0.18908 0.24956 0.34341 0.35692 0.35794 Eigenvalues --- 0.36344 0.37194 0.37206 0.37225 0.37229 Eigenvalues --- 0.37231 0.37233 0.37259 0.37291 0.37482 Eigenvalues --- 0.45311 0.56080 0.66420 RFO step: Lambda=-4.70929012D-01 EMin=-4.70115717D-01 I= 1 Eig= -4.70D-01 Dot1= 1.17D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.17D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.19D-04. Quartic linear search produced a step of -0.00076. Iteration 1 RMS(Cart)= 0.07472426 RMS(Int)= 0.01648501 Iteration 2 RMS(Cart)= 0.01658904 RMS(Int)= 0.00015331 Iteration 3 RMS(Cart)= 0.00013312 RMS(Int)= 0.00012389 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85728 -0.00109 0.00000 -0.01066 -0.01066 2.84662 R2 2.85686 -0.00031 -0.00001 -0.07141 -0.07142 2.78543 R3 2.92662 0.00026 -0.00005 -0.25305 -0.25310 2.67352 R4 2.85385 -0.00216 0.00000 0.00359 0.00360 2.85744 R5 2.06232 -0.00077 0.00000 -0.02265 -0.02265 2.03967 R6 2.06053 0.00004 0.00000 0.00249 0.00249 2.06302 R7 2.05944 0.00006 0.00000 -0.00545 -0.00545 2.05399 R8 2.05926 0.00004 0.00000 0.00217 0.00217 2.06143 R9 2.06184 -0.00219 -0.00001 -0.02437 -0.02438 2.03747 R10 2.06035 -0.00012 0.00000 -0.00411 -0.00411 2.05623 R11 2.06561 0.00304 0.00002 0.08754 0.08756 2.15317 R12 2.01220 0.01932 0.00007 0.33708 0.33716 2.34936 R13 2.59404 0.00475 0.00001 0.07398 0.07400 2.66804 R14 2.05998 0.00013 0.00000 0.00238 0.00239 2.06236 R15 2.05833 0.00115 0.00000 0.00690 0.00690 2.06523 R16 2.05885 0.00037 0.00000 -0.00640 -0.00640 2.05245 R17 1.82435 0.00158 0.00000 -0.00284 -0.00284 1.82151 A1 1.92286 -0.00157 -0.00002 -0.02870 -0.02876 1.89410 A2 1.87866 -0.00008 0.00000 0.00100 0.00140 1.88007 A3 1.89436 0.00151 0.00000 0.03312 0.03314 1.92750 A4 1.90642 0.00172 0.00003 0.03079 0.03079 1.93721 A5 1.91689 0.00028 0.00000 -0.00116 -0.00079 1.91610 A6 1.94432 -0.00191 -0.00002 -0.03568 -0.03568 1.90864 A7 1.89523 0.00117 0.00001 0.01371 0.01369 1.90893 A8 1.90388 -0.00019 0.00000 0.00829 0.00826 1.91214 A9 1.89492 0.00049 0.00000 -0.00558 -0.00557 1.88936 A10 1.92577 -0.00047 0.00000 -0.00870 -0.00878 1.91699 A11 1.92118 -0.00067 0.00000 -0.00521 -0.00519 1.91599 A12 1.92227 -0.00028 -0.00001 -0.00210 -0.00210 1.92017 A13 1.90167 -0.00081 -0.00001 -0.00752 -0.00758 1.89409 A14 1.88400 0.00393 0.00004 0.05458 0.05471 1.93871 A15 1.90337 -0.00108 0.00000 -0.01937 -0.01929 1.88408 A16 1.93517 -0.00126 -0.00002 -0.02438 -0.02443 1.91073 A17 1.92351 0.00046 0.00000 0.01680 0.01674 1.94025 A18 1.91538 -0.00118 -0.00001 -0.01941 -0.01918 1.89620 A19 1.84107 0.00077 0.00001 0.04100 0.04097 1.88204 A20 1.84698 -0.00331 0.00001 0.02481 0.02457 1.87155 A21 1.98944 0.00162 0.00002 -0.00197 -0.00197 1.98747 A22 1.92848 -0.00003 -0.00005 -0.04308 -0.04367 1.88481 A23 1.99808 -0.00207 -0.00003 -0.03466 -0.03474 1.96334 A24 1.85496 0.00281 0.00004 0.01536 0.01512 1.87008 A25 1.90516 -0.00017 -0.00001 -0.00357 -0.00362 1.90154 A26 1.92544 -0.00121 -0.00001 -0.02995 -0.02997 1.89547 A27 1.89118 0.00089 0.00001 0.01291 0.01297 1.90415 A28 1.92264 0.00043 -0.00001 0.01779 0.01767 1.94032 A29 1.92406 -0.00029 0.00000 -0.00581 -0.00580 1.91826 A30 1.89514 0.00037 0.00002 0.00840 0.00851 1.90365 A31 1.96851 0.00282 0.00004 0.10379 0.10383 2.07234 D1 1.04063 0.00022 0.00002 0.00179 0.00185 1.04248 D2 3.14009 0.00023 0.00002 0.00434 0.00446 -3.13863 D3 -1.04805 0.00006 0.00001 0.00336 0.00344 -1.04461 D4 -1.03654 -0.00092 -0.00001 -0.01968 -0.01968 -1.05622 D5 1.06292 -0.00090 -0.00001 -0.01713 -0.01707 1.04585 D6 -3.12522 -0.00107 -0.00002 -0.01811 -0.01809 3.13988 D7 3.14009 0.00056 0.00001 0.00365 0.00352 -3.13957 D8 -1.04364 0.00057 0.00001 0.00620 0.00613 -1.03751 D9 1.05141 0.00040 0.00000 0.00522 0.00511 1.05652 D10 1.08450 0.00007 0.00000 0.01492 0.01501 1.09950 D11 -3.09583 0.00040 -0.00001 0.01336 0.01350 -3.08233 D12 -1.01577 0.00064 0.00000 0.01063 0.01063 -1.00515 D13 -3.13854 0.00008 0.00001 0.01771 0.01766 -3.12088 D14 -1.03568 0.00040 0.00000 0.01615 0.01615 -1.01953 D15 1.04437 0.00065 0.00001 0.01342 0.01328 1.05765 D16 -1.00133 -0.00099 0.00000 -0.00736 -0.00736 -1.00869 D17 1.10154 -0.00067 -0.00001 -0.00893 -0.00887 1.09266 D18 -3.10160 -0.00042 0.00000 -0.01165 -0.01174 -3.11334 D19 -1.09612 0.00006 -0.00003 0.04639 0.04628 -1.04984 D20 0.94831 -0.00113 -0.00008 0.02769 0.02767 0.97599 D21 2.98033 0.00105 0.00000 0.06119 0.06124 3.04157 D22 3.09941 0.00102 -0.00002 0.06288 0.06265 -3.12113 D23 -1.13934 -0.00016 -0.00007 0.04419 0.04404 -1.09530 D24 0.89268 0.00202 0.00000 0.07768 0.07761 0.97029 D25 0.97872 0.00075 -0.00003 0.06677 0.06676 1.04548 D26 3.02315 -0.00044 -0.00008 0.04807 0.04815 3.07131 D27 -1.22801 0.00174 -0.00001 0.08156 0.08171 -1.14629 D28 1.04741 0.00037 0.00001 0.01536 0.01521 1.06262 D29 -3.12083 0.00002 -0.00002 0.01623 0.01613 -3.10469 D30 -1.04832 0.00029 0.00001 0.01681 0.01666 -1.03166 D31 -3.13262 -0.00045 -0.00001 0.00002 -0.00005 -3.13267 D32 -1.01767 -0.00080 -0.00004 0.00088 0.00087 -1.01680 D33 1.05484 -0.00053 -0.00001 0.00146 0.00140 1.05623 D34 -1.01803 0.00065 0.00002 0.01453 0.01468 -1.00336 D35 1.09692 0.00030 -0.00001 0.01540 0.01560 1.11252 D36 -3.11376 0.00057 0.00001 0.01598 0.01613 -3.09764 D37 0.74203 0.00642 -0.00016 0.17587 0.17562 0.91766 D38 -1.37996 0.00573 -0.00016 0.14948 0.14957 -1.23038 D39 2.76940 0.00505 -0.00010 0.21493 0.21468 2.98408 Item Value Threshold Converged? Maximum Force 0.019320 0.000450 NO RMS Force 0.002651 0.000300 NO Maximum Displacement 0.338863 0.001800 NO RMS Displacement 0.081428 0.001200 NO Predicted change in Energy=-9.639896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.709324 -1.834250 -0.715738 2 6 0 -0.218426 -2.904498 -0.202912 3 1 0 0.307147 -3.523200 0.508403 4 1 0 -1.082124 -2.440227 0.276975 5 1 0 -0.541617 -3.508011 -1.047140 6 6 0 1.863360 -2.485051 -1.361723 7 1 0 1.504111 -3.056156 -2.218900 8 1 0 2.584840 -1.755411 -1.692730 9 1 0 2.336605 -3.134013 -0.627643 10 6 0 1.120938 -1.054752 0.390845 11 1 0 0.189505 -0.596521 0.860642 12 1 0 1.627165 -1.830611 1.219935 13 6 0 -0.004521 -0.950412 -1.713579 14 1 0 -0.850010 -0.468879 -1.219279 15 1 0 0.704305 -0.210417 -2.093508 16 1 0 -0.357664 -1.560480 -2.539864 17 8 0 2.098943 -0.086523 0.075566 18 1 0 1.929967 0.523112 -0.651692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506367 0.000000 3 H 2.124340 1.079346 0.000000 4 H 2.135878 1.091702 1.776643 0.000000 5 H 2.115693 1.086922 1.772101 1.784822 0.000000 6 C 1.473988 2.419218 2.645170 3.370938 2.632361 7 H 2.093857 2.656001 3.014802 3.646556 2.400458 8 H 2.116198 3.376131 3.627389 4.218453 3.641858 9 H 2.084511 2.600241 2.358127 3.603800 2.932577 10 C 1.414768 2.359662 2.601790 2.604994 3.293990 11 H 2.070545 2.573775 2.950146 2.314511 3.556817 12 H 2.142260 2.565918 2.261323 2.932755 3.557656 13 C 1.512094 2.479178 3.413733 2.709812 2.697022 14 H 2.132912 2.713695 3.694966 2.485733 3.059586 15 H 2.129580 3.418166 4.231100 3.712489 3.677137 16 H 2.130927 2.699466 3.685943 3.038648 2.460680 17 O 2.368914 3.659062 3.899824 3.962282 4.465379 18 H 2.655415 4.070075 4.511320 4.326257 4.745004 6 7 8 9 10 6 C 0.000000 7 H 1.090859 0.000000 8 H 1.078180 1.771092 0.000000 9 H 1.088111 1.797555 1.759708 0.000000 10 C 2.380848 3.311074 2.641064 2.615050 0.000000 11 H 3.362625 4.154705 3.687868 3.641963 1.139409 12 H 2.673768 3.652764 3.066988 2.369748 1.243227 13 C 2.442928 2.639219 2.711688 3.380567 2.388754 14 H 3.383433 3.638012 3.698313 4.196127 2.611587 15 H 2.655726 2.958656 2.466586 3.655212 2.656783 16 H 2.678768 2.409621 3.068218 3.659464 3.321307 17 O 2.806107 3.799621 2.479548 3.136587 1.411865 18 H 3.091541 3.930478 2.589265 3.679741 2.056955 11 12 13 14 15 11 H 0.000000 12 H 1.928454 0.000000 13 C 2.605667 3.470253 0.000000 14 H 2.328725 3.733695 1.091356 0.000000 15 H 3.023425 3.802053 1.092874 1.801936 0.000000 16 H 3.576598 4.260118 1.086112 1.782678 1.774734 17 O 2.126592 2.138691 2.893424 3.243323 2.581714 18 H 2.563189 3.022365 2.653512 3.005740 2.029569 16 17 18 16 H 0.000000 17 O 3.879167 0.000000 18 H 3.624887 0.963904 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.360929 0.013140 0.008588 2 6 0 1.591890 -0.626345 -0.578724 3 1 0 1.584420 -1.683589 -0.361545 4 1 0 1.604755 -0.470189 -1.659123 5 1 0 2.464928 -0.163935 -0.125532 6 6 0 0.368597 -0.207463 1.465954 7 1 0 1.240631 0.294116 1.887794 8 1 0 -0.526677 0.183586 1.922066 9 1 0 0.408815 -1.280404 1.642491 10 6 0 -0.767534 -0.594847 -0.590154 11 1 0 -0.708366 -0.410822 -1.713046 12 1 0 -0.672570 -1.819166 -0.396148 13 6 0 0.345573 1.496488 -0.284451 14 1 0 0.330830 1.644020 -1.365689 15 1 0 -0.537752 1.935648 0.185920 16 1 0 1.236285 1.951605 0.138799 17 8 0 -1.999584 -0.180399 -0.039111 18 1 0 -2.186281 0.763337 0.021042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6330157 2.8052903 2.7576338 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4408607789 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= 150 RedAO= T EigKep= 4.24D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969755 -0.238734 -0.013594 -0.048954 Ang= -28.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.364628258 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0094 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 -0.025653911 -0.021918959 -0.035072503 2 6 -0.011826627 0.001069140 -0.005977209 3 1 0.004709728 -0.003261927 0.004357613 4 1 0.000735444 0.000371190 -0.000916933 5 1 -0.001387517 -0.001118463 -0.001106705 6 6 0.011575059 -0.015064283 -0.010884498 7 1 0.001295210 -0.001890223 0.001522892 8 1 0.003017003 0.007006974 -0.000494645 9 1 0.001286288 -0.002824175 -0.001041787 10 6 0.033362005 0.028420678 0.088967796 11 1 0.020332705 -0.009535252 -0.008486081 12 1 -0.023493477 0.044394109 -0.041298767 13 6 -0.002144211 0.000071488 -0.002940310 14 1 0.001154540 0.000341768 -0.000298501 15 1 -0.003181025 -0.001761047 0.000131924 16 1 -0.000595518 -0.001765576 -0.001630361 17 8 0.003242874 -0.024225502 0.012718621 18 1 -0.012428569 0.001690060 0.002449451 ------------------------------------------------------------------- Cartesian Forces: Max 0.088967796 RMS 0.018637187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071074972 RMS 0.011718840 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 18 17 ITU= 0 0 -1 1 0 -1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82297. Iteration 1 RMS(Cart)= 0.06259775 RMS(Int)= 0.00902443 Iteration 2 RMS(Cart)= 0.00870545 RMS(Int)= 0.00003076 Iteration 3 RMS(Cart)= 0.00002828 RMS(Int)= 0.00001799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84662 0.00563 0.00877 0.00000 0.00877 2.85539 R2 2.78543 0.02386 0.05878 0.00000 0.05878 2.84421 R3 2.67352 0.07107 0.20829 0.00000 0.20829 2.88182 R4 2.85744 0.00356 -0.00296 0.00000 -0.00296 2.85448 R5 2.03967 0.00704 0.01864 0.00000 0.01864 2.05831 R6 2.06302 -0.00083 -0.00205 0.00000 -0.00205 2.06097 R7 2.05399 0.00189 0.00449 0.00000 0.00449 2.05847 R8 2.06143 -0.00063 -0.00178 0.00000 -0.00178 2.05964 R9 2.03747 0.00691 0.02006 0.00000 0.02006 2.05753 R10 2.05623 0.00154 0.00339 0.00000 0.00339 2.05962 R11 2.15317 -0.02396 -0.07206 0.00000 -0.07206 2.08111 R12 2.34936 -0.06481 -0.27747 0.00000 -0.27747 2.07189 R13 2.66804 -0.02521 -0.06090 0.00000 -0.06090 2.60714 R14 2.06236 -0.00088 -0.00196 0.00000 -0.00196 2.06040 R15 2.06523 -0.00330 -0.00568 0.00000 -0.00568 2.05956 R16 2.05245 0.00243 0.00527 0.00000 0.00527 2.05772 R17 1.82151 0.00140 0.00234 0.00000 0.00234 1.82385 A1 1.89410 0.00228 0.02367 0.00000 0.02368 1.91778 A2 1.88007 0.00090 -0.00116 0.00000 -0.00121 1.87885 A3 1.92750 -0.00491 -0.02727 0.00000 -0.02728 1.90023 A4 1.93721 -0.00199 -0.02534 0.00000 -0.02533 1.91187 A5 1.91610 -0.00043 0.00065 0.00000 0.00060 1.91670 A6 1.90864 0.00406 0.02936 0.00000 0.02936 1.93801 A7 1.90893 -0.00216 -0.01127 0.00000 -0.01126 1.89766 A8 1.91214 -0.00108 -0.00680 0.00000 -0.00679 1.90535 A9 1.88936 0.00159 0.00458 0.00000 0.00458 1.89394 A10 1.91699 0.00137 0.00722 0.00000 0.00724 1.92423 A11 1.91599 0.00051 0.00427 0.00000 0.00427 1.92026 A12 1.92017 -0.00026 0.00173 0.00000 0.00173 1.92190 A13 1.89409 0.00239 0.00624 0.00000 0.00625 1.90033 A14 1.93871 -0.00541 -0.04502 0.00000 -0.04504 1.89367 A15 1.88408 0.00368 0.01588 0.00000 0.01587 1.89994 A16 1.91073 0.00165 0.02011 0.00000 0.02011 1.93085 A17 1.94025 -0.00309 -0.01377 0.00000 -0.01376 1.92648 A18 1.89620 0.00068 0.01578 0.00000 0.01575 1.91195 A19 1.88204 0.00114 -0.03372 0.00000 -0.03371 1.84833 A20 1.87155 0.00091 -0.02022 0.00000 -0.02019 1.85136 A21 1.98747 0.00819 0.00162 0.00000 0.00162 1.98909 A22 1.88481 -0.00066 0.03594 0.00000 0.03602 1.92083 A23 1.96334 -0.00286 0.02859 0.00000 0.02859 1.99194 A24 1.87008 -0.00700 -0.01244 0.00000 -0.01240 1.85768 A25 1.90154 -0.00002 0.00298 0.00000 0.00299 1.90453 A26 1.89547 0.00233 0.02467 0.00000 0.02467 1.92014 A27 1.90415 -0.00108 -0.01067 0.00000 -0.01068 1.89347 A28 1.94032 -0.00107 -0.01454 0.00000 -0.01453 1.92579 A29 1.91826 0.00043 0.00477 0.00000 0.00477 1.92303 A30 1.90365 -0.00058 -0.00701 0.00000 -0.00702 1.89663 A31 2.07234 -0.01801 -0.08545 0.00000 -0.08545 1.98689 D1 1.04248 0.00066 -0.00153 0.00000 -0.00153 1.04095 D2 -3.13863 0.00034 -0.00367 0.00000 -0.00368 3.14087 D3 -1.04461 0.00035 -0.00283 0.00000 -0.00284 -1.04745 D4 -1.05622 0.00123 0.01619 0.00000 0.01619 -1.04002 D5 1.04585 0.00092 0.01405 0.00000 0.01404 1.05989 D6 3.13988 0.00093 0.01489 0.00000 0.01488 -3.12843 D7 -3.13957 -0.00141 -0.00290 0.00000 -0.00288 3.14073 D8 -1.03751 -0.00173 -0.00504 0.00000 -0.00503 -1.04254 D9 1.05652 -0.00172 -0.00421 0.00000 -0.00419 1.05233 D10 1.09950 -0.00222 -0.01235 0.00000 -0.01236 1.08714 D11 -3.08233 -0.00197 -0.01111 0.00000 -0.01113 -3.09346 D12 -1.00515 -0.00201 -0.00874 0.00000 -0.00874 -1.01389 D13 -3.12088 -0.00088 -0.01454 0.00000 -0.01453 -3.13541 D14 -1.01953 -0.00063 -0.01329 0.00000 -0.01329 -1.03282 D15 1.05765 -0.00067 -0.01093 0.00000 -0.01091 1.04675 D16 -1.00869 0.00263 0.00606 0.00000 0.00606 -1.00263 D17 1.09266 0.00288 0.00730 0.00000 0.00729 1.09996 D18 -3.11334 0.00284 0.00966 0.00000 0.00968 -3.10366 D19 -1.04984 0.00276 -0.03808 0.00000 -0.03807 -1.08791 D20 0.97599 0.00303 -0.02277 0.00000 -0.02278 0.95320 D21 3.04157 -0.00023 -0.05040 0.00000 -0.05040 2.99117 D22 -3.12113 0.00058 -0.05156 0.00000 -0.05152 3.11053 D23 -1.09530 0.00084 -0.03625 0.00000 -0.03624 -1.13153 D24 0.97029 -0.00241 -0.06387 0.00000 -0.06386 0.90643 D25 1.04548 -0.00029 -0.05494 0.00000 -0.05494 0.99054 D26 3.07131 -0.00003 -0.03963 0.00000 -0.03965 3.03165 D27 -1.14629 -0.00328 -0.06725 0.00000 -0.06727 -1.21357 D28 1.06262 0.00054 -0.01252 0.00000 -0.01250 1.05012 D29 -3.10469 0.00064 -0.01328 0.00000 -0.01327 -3.11796 D30 -1.03166 0.00067 -0.01371 0.00000 -0.01369 -1.04535 D31 -3.13267 0.00002 0.00004 0.00000 0.00005 -3.13262 D32 -1.01680 0.00012 -0.00072 0.00000 -0.00072 -1.01752 D33 1.05623 0.00015 -0.00115 0.00000 -0.00114 1.05509 D34 -1.00336 -0.00011 -0.01208 0.00000 -0.01210 -1.01545 D35 1.11252 -0.00001 -0.01284 0.00000 -0.01287 1.09965 D36 -3.09764 0.00002 -0.01327 0.00000 -0.01329 -3.11093 D37 0.91766 0.00571 -0.14453 0.00000 -0.14452 0.77314 D38 -1.23038 0.00005 -0.12310 0.00000 -0.12313 -1.35351 D39 2.98408 0.00698 -0.17667 0.00000 -0.17665 2.80743 Item Value Threshold Converged? Maximum Force 0.071075 0.000450 NO RMS Force 0.011719 0.000300 NO Maximum Displacement 0.275058 0.001800 NO RMS Displacement 0.066753 0.001200 NO Predicted change in Energy=-4.011123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.694689 -1.835854 -0.725794 2 6 0 -0.243362 -2.904651 -0.215028 3 1 0 0.290513 -3.523597 0.504878 4 1 0 -1.102865 -2.429776 0.259520 5 1 0 -0.569140 -3.511154 -1.059179 6 6 0 1.888406 -2.474313 -1.383602 7 1 0 1.549751 -3.055062 -2.241482 8 1 0 2.571362 -1.687087 -1.698759 9 1 0 2.385612 -3.120437 -0.660279 10 6 0 1.152806 -1.011520 0.472622 11 1 0 0.243019 -0.548680 0.885998 12 1 0 1.570593 -1.726593 1.191099 13 6 0 -0.042148 -0.976098 -1.725587 14 1 0 -0.898517 -0.512378 -1.235295 15 1 0 0.625348 -0.212420 -2.124414 16 1 0 -0.376447 -1.609633 -2.545696 17 8 0 2.160485 -0.114605 0.183604 18 1 0 2.021745 0.377558 -0.634946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511009 0.000000 3 H 2.127531 1.089211 0.000000 4 H 2.134195 1.090619 1.788336 0.000000 5 H 2.124862 1.089297 1.784778 1.786956 0.000000 6 C 1.505093 2.468844 2.687121 3.413142 2.686973 7 H 2.124832 2.710054 3.057401 3.698969 2.468918 8 H 2.119126 3.406845 3.664841 4.229231 3.687687 9 H 2.124539 2.675129 2.430960 3.673216 3.007048 10 C 1.524991 2.450733 2.656148 2.672997 3.399953 11 H 2.111561 2.645642 2.999606 2.396330 3.635872 12 H 2.110362 2.579816 2.310569 2.917137 3.581462 13 C 1.510528 2.457966 3.402262 2.679357 2.673636 14 H 2.132952 2.682004 3.675518 2.439804 3.021948 15 H 2.143941 3.412993 4.241366 3.685991 3.666493 16 H 2.123806 2.669606 3.662526 3.011571 2.421290 17 O 2.436855 3.704288 3.901441 4.001904 4.531215 18 H 2.582349 4.009980 4.417621 4.294692 4.691987 6 7 8 9 10 6 C 0.000000 7 H 1.089915 0.000000 8 H 1.088796 1.791534 0.000000 9 H 1.089902 1.789732 1.779730 0.000000 10 C 2.475165 3.420525 2.680222 2.692732 0.000000 11 H 3.400947 4.215522 3.660344 3.687222 1.101277 12 H 2.699848 3.680745 3.058494 2.456555 1.096396 13 C 2.467517 2.668779 2.708627 3.409852 2.502258 14 H 3.411470 3.670378 3.692534 4.232980 2.715520 15 H 2.694490 2.991460 2.478466 3.701187 2.767918 16 H 2.688437 2.427354 3.068042 3.669645 3.436073 17 O 2.845766 3.860094 2.486928 3.130152 1.379640 18 H 2.951513 3.819243 2.386742 3.516960 1.977701 11 12 13 14 15 11 H 0.000000 12 H 1.800838 0.000000 13 C 2.661650 3.416319 0.000000 14 H 2.409213 3.668544 1.090317 0.000000 15 H 3.053166 3.765480 1.089870 1.789601 0.000000 16 H 3.644980 4.215245 1.088899 1.787087 1.770106 17 O 2.087691 1.990358 3.039535 3.395437 2.773655 18 H 2.516953 2.822309 2.698433 3.111324 2.125210 16 17 18 16 H 0.000000 17 O 4.014999 0.000000 18 H 3.653932 0.965141 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.382433 0.006785 0.007270 2 6 0 1.551533 -0.901898 -0.293810 3 1 0 1.432156 -1.824647 0.272461 4 1 0 1.573096 -1.115323 -1.363125 5 1 0 2.468697 -0.396376 0.005899 6 6 0 0.336884 0.311114 1.480570 7 1 0 1.247916 0.840263 1.759744 8 1 0 -0.539794 0.925392 1.679501 9 1 0 0.258226 -0.625940 2.031597 10 6 0 -0.890541 -0.726609 -0.401716 11 1 0 -0.809292 -0.889344 -1.487868 12 1 0 -0.869652 -1.687920 0.125095 13 6 0 0.545301 1.288301 -0.775601 14 1 0 0.567730 1.055828 -1.840610 15 1 0 -0.277038 1.968190 -0.553508 16 1 0 1.479075 1.760605 -0.474441 17 8 0 -2.052309 -0.092887 -0.011718 18 1 0 -2.048745 0.859421 -0.168540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5382915 2.6845097 2.6593178 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1257480083 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= 150 RedAO= T EigKep= 4.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997762 -0.066341 -0.003484 -0.007634 Ang= -7.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983844 0.173929 0.008760 0.041514 Ang= 20.63 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.384699240 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0095 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 -0.003658132 -0.005422779 -0.004404157 2 6 0.000601627 0.000664957 -0.000865112 3 1 -0.000023684 -0.000665865 0.000323728 4 1 0.000120616 0.000012955 -0.000037106 5 1 -0.000560499 -0.000357381 -0.000006988 6 6 0.001654838 -0.000194639 -0.001640868 7 1 0.000063661 -0.000108894 0.000159728 8 1 0.000603648 -0.001471298 -0.000203192 9 1 0.000096059 -0.000204126 0.000013867 10 6 0.002406401 0.007673722 0.008391037 11 1 0.001490231 -0.000403846 -0.002254232 12 1 -0.002881083 0.002380359 -0.000359742 13 6 0.000837313 -0.000729075 0.001195854 14 1 0.000128133 0.000068926 0.000069291 15 1 0.000471935 0.000287957 0.000178156 16 1 -0.000629358 -0.000256589 -0.000486528 17 8 0.004828049 -0.008595013 -0.003574300 18 1 -0.005549756 0.007320629 0.003500563 ------------------------------------------------------------------- Cartesian Forces: Max 0.008595013 RMS 0.002854022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009097609 RMS 0.001673103 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 18 17 19 ITU= 0 0 0 -1 1 0 -1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00636 0.00767 0.00769 0.00793 Eigenvalues --- 0.04687 0.05074 0.05248 0.05656 0.06031 Eigenvalues --- 0.06154 0.06172 0.06194 0.06223 0.06235 Eigenvalues --- 0.08547 0.11163 0.14140 0.14740 0.15176 Eigenvalues --- 0.15741 0.15968 0.15993 0.15996 0.16000 Eigenvalues --- 0.16013 0.16074 0.16229 0.16566 0.17709 Eigenvalues --- 0.24905 0.33115 0.34988 0.35798 0.35882 Eigenvalues --- 0.37145 0.37206 0.37221 0.37225 0.37230 Eigenvalues --- 0.37231 0.37241 0.37321 0.37453 0.39124 Eigenvalues --- 0.47270 0.56128 0.66490 RFO step: Lambda=-6.95606188D-03 EMin= 3.91561014D-04 Quartic linear search produced a step of -0.02424. Iteration 1 RMS(Cart)= 0.03334976 RMS(Int)= 0.04921587 Iteration 2 RMS(Cart)= 0.03423016 RMS(Int)= 0.01255382 Iteration 3 RMS(Cart)= 0.01144847 RMS(Int)= 0.00048283 Iteration 4 RMS(Cart)= 0.00040601 RMS(Int)= 0.00023598 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00023598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 -0.00004 0.00005 -0.00078 -0.00074 2.85465 R2 2.84421 0.00349 0.00031 0.00205 0.00236 2.84657 R3 2.88182 0.00910 0.00109 0.01038 0.01146 2.89328 R4 2.85448 -0.00139 -0.00002 -0.00668 -0.00670 2.84779 R5 2.05831 0.00058 0.00010 0.00015 0.00025 2.05856 R6 2.06097 -0.00011 -0.00001 0.00002 0.00001 2.06098 R7 2.05847 0.00037 0.00002 0.00009 0.00011 2.05859 R8 2.05964 -0.00009 -0.00001 0.00003 0.00002 2.05966 R9 2.05753 -0.00063 0.00010 -0.00317 -0.00306 2.05446 R10 2.05962 0.00017 0.00002 0.00031 0.00033 2.05995 R11 2.08111 -0.00225 -0.00038 0.00752 0.00715 2.08826 R12 2.07189 -0.00289 -0.00145 -0.00999 -0.01143 2.06045 R13 2.60714 -0.00134 -0.00032 0.00067 0.00036 2.60750 R14 2.06040 -0.00004 -0.00001 0.00027 0.00026 2.06066 R15 2.05956 0.00043 -0.00003 0.00115 0.00112 2.06068 R16 2.05772 0.00071 0.00003 0.00123 0.00125 2.05898 R17 1.82385 0.00156 0.00001 0.00554 0.00555 1.82940 A1 1.91778 -0.00094 0.00012 0.01108 0.01118 1.92896 A2 1.87885 0.00018 0.00000 -0.00184 -0.00181 1.87704 A3 1.90023 0.00042 -0.00014 -0.00199 -0.00215 1.89807 A4 1.91187 0.00104 -0.00013 -0.01718 -0.01728 1.89459 A5 1.91670 0.00027 0.00000 -0.00004 -0.00001 1.91669 A6 1.93801 -0.00099 0.00015 0.01021 0.01035 1.94835 A7 1.89766 0.00059 -0.00006 -0.00182 -0.00188 1.89579 A8 1.90535 -0.00035 -0.00004 -0.00072 -0.00076 1.90458 A9 1.89394 0.00068 0.00002 0.00394 0.00396 1.89790 A10 1.92423 -0.00015 0.00004 -0.00152 -0.00149 1.92274 A11 1.92026 -0.00047 0.00002 -0.00342 -0.00339 1.91687 A12 1.92190 -0.00028 0.00001 0.00358 0.00358 1.92548 A13 1.90033 -0.00029 0.00003 0.00322 0.00326 1.90359 A14 1.89367 0.00228 -0.00023 -0.01319 -0.01343 1.88023 A15 1.89994 -0.00025 0.00008 -0.00070 -0.00064 1.89930 A16 1.93085 -0.00070 0.00010 0.01949 0.01962 1.95047 A17 1.92648 -0.00015 -0.00007 -0.00721 -0.00728 1.91921 A18 1.91195 -0.00083 0.00008 -0.00198 -0.00196 1.91000 A19 1.84833 0.00081 -0.00018 0.00575 0.00561 1.85394 A20 1.85136 -0.00228 -0.00011 -0.02159 -0.02285 1.82851 A21 1.98909 0.00255 0.00001 -0.01645 -0.01707 1.97202 A22 1.92083 -0.00014 0.00019 0.05184 0.05238 1.97320 A23 1.99194 -0.00209 0.00015 0.03145 0.03177 2.02371 A24 1.85768 0.00102 -0.00007 -0.05114 -0.05233 1.80535 A25 1.90453 -0.00014 0.00002 0.00542 0.00538 1.90991 A26 1.92014 -0.00057 0.00013 0.00478 0.00484 1.92498 A27 1.89347 0.00057 -0.00006 -0.00423 -0.00429 1.88918 A28 1.92579 0.00013 -0.00008 0.01530 0.01511 1.94090 A29 1.92303 -0.00017 0.00002 -0.00153 -0.00149 1.92154 A30 1.89663 0.00018 -0.00004 -0.02011 -0.02017 1.87646 A31 1.98689 -0.00131 -0.00045 -0.05117 -0.05161 1.93528 D1 1.04095 0.00025 -0.00001 -0.01990 -0.01992 1.02103 D2 3.14087 0.00022 -0.00002 -0.02327 -0.02330 3.11757 D3 -1.04745 0.00008 -0.00001 -0.01702 -0.01705 -1.06450 D4 -1.04002 -0.00057 0.00008 -0.00439 -0.00431 -1.04434 D5 1.05989 -0.00061 0.00007 -0.00777 -0.00769 1.05220 D6 -3.12843 -0.00075 0.00008 -0.00152 -0.00144 -3.12987 D7 3.14073 0.00028 -0.00002 -0.01444 -0.01445 3.12628 D8 -1.04254 0.00024 -0.00003 -0.01782 -0.01783 -1.06037 D9 1.05233 0.00010 -0.00002 -0.01157 -0.01157 1.04075 D10 1.08714 -0.00032 -0.00006 -0.01487 -0.01490 1.07224 D11 -3.09346 0.00001 -0.00006 0.00278 0.00273 -3.09073 D12 -1.01389 0.00019 -0.00005 -0.00762 -0.00762 -1.02152 D13 -3.13541 -0.00004 -0.00008 -0.02080 -0.02091 3.12687 D14 -1.03282 0.00029 -0.00007 -0.00315 -0.00328 -1.03610 D15 1.04675 0.00047 -0.00006 -0.01356 -0.01364 1.03311 D16 -1.00263 -0.00043 0.00003 -0.01928 -0.01923 -1.02186 D17 1.09996 -0.00009 0.00004 -0.00163 -0.00161 1.09835 D18 -3.10366 0.00009 0.00005 -0.01204 -0.01196 -3.11562 D19 -1.08791 0.00049 -0.00020 -0.05222 -0.05239 -1.14030 D20 0.95320 -0.00035 -0.00012 -0.00047 -0.00085 0.95235 D21 2.99117 0.00083 -0.00026 -0.08592 -0.08589 2.90528 D22 3.11053 0.00092 -0.00027 -0.05474 -0.05505 3.05549 D23 -1.13153 0.00008 -0.00019 -0.00300 -0.00351 -1.13504 D24 0.90643 0.00127 -0.00033 -0.08845 -0.08855 0.81788 D25 0.99054 0.00053 -0.00029 -0.04987 -0.05014 0.94040 D26 3.03165 -0.00030 -0.00021 0.00187 0.00140 3.03305 D27 -1.21357 0.00088 -0.00035 -0.08358 -0.08364 -1.29721 D28 1.05012 0.00038 -0.00007 -0.02408 -0.02417 1.02596 D29 -3.11796 0.00010 -0.00007 0.00124 0.00121 -3.11675 D30 -1.04535 0.00033 -0.00007 -0.02290 -0.02295 -1.06830 D31 -3.13262 -0.00034 0.00000 -0.01177 -0.01181 3.13876 D32 -1.01752 -0.00062 0.00000 0.01356 0.01357 -1.00395 D33 1.05509 -0.00039 -0.00001 -0.01059 -0.01059 1.04450 D34 -1.01545 0.00049 -0.00006 -0.02668 -0.02678 -1.04223 D35 1.09965 0.00021 -0.00007 -0.00135 -0.00140 1.09825 D36 -3.11093 0.00045 -0.00007 -0.02549 -0.02556 -3.13649 D37 0.77314 0.00611 -0.00075 0.48554 0.48417 1.25730 D38 -1.35351 0.00464 -0.00064 0.46575 0.46487 -0.88864 D39 2.80743 0.00539 -0.00092 0.41705 0.41698 -3.05877 Item Value Threshold Converged? Maximum Force 0.009098 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.418471 0.001800 NO RMS Displacement 0.067351 0.001200 NO Predicted change in Energy=-5.841331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.686703 -1.841967 -0.739741 2 6 0 -0.252406 -2.899863 -0.209743 3 1 0 0.288907 -3.519321 0.504340 4 1 0 -1.098133 -2.414561 0.278819 5 1 0 -0.596746 -3.511391 -1.042908 6 6 0 1.885339 -2.479116 -1.392711 7 1 0 1.551802 -3.085388 -2.234804 8 1 0 2.552655 -1.681537 -1.709743 9 1 0 2.392753 -3.106840 -0.660070 10 6 0 1.166249 -1.010837 0.453320 11 1 0 0.273605 -0.491434 0.846468 12 1 0 1.578539 -1.739499 1.151834 13 6 0 -0.053199 -0.996605 -1.744187 14 1 0 -0.920770 -0.540967 -1.265855 15 1 0 0.610049 -0.238734 -2.162330 16 1 0 -0.372373 -1.640770 -2.562922 17 8 0 2.247537 -0.208602 0.151392 18 1 0 1.981338 0.531132 -0.413500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510618 0.000000 3 H 2.125910 1.089341 0.000000 4 H 2.133300 1.090626 1.787522 0.000000 5 H 2.127470 1.089358 1.782812 1.789242 0.000000 6 C 1.506339 2.479193 2.688758 3.420422 2.710849 7 H 2.128311 2.718540 3.047312 3.713552 2.493663 8 H 2.109127 3.406271 3.661170 4.221369 3.702939 9 H 2.125290 2.691190 2.439705 3.680632 3.040943 10 C 1.531057 2.453702 2.657973 2.669891 3.405821 11 H 2.123828 2.681939 3.047193 2.429466 3.667069 12 H 2.093783 2.559824 2.291324 2.895244 3.562072 13 C 1.506985 2.452874 3.396616 2.682357 2.666718 14 H 2.133862 2.669545 3.669809 2.434714 2.996351 15 H 2.144759 3.411456 4.239871 3.689352 3.663297 16 H 2.118044 2.671546 3.657095 3.033311 2.420746 17 O 2.428622 3.690938 3.862857 4.009489 4.519371 18 H 2.722887 4.099129 4.484743 4.317355 4.835769 6 7 8 9 10 6 C 0.000000 7 H 1.089924 0.000000 8 H 1.087176 1.802274 0.000000 9 H 1.090077 1.785342 1.777320 0.000000 10 C 2.465920 3.417370 2.655334 2.671550 0.000000 11 H 3.400365 4.225709 3.625552 3.687925 1.105060 12 H 2.667558 3.644372 3.023389 2.411548 1.090346 13 C 2.465624 2.679505 2.694586 3.407504 2.513223 14 H 3.412736 3.677846 3.682746 4.234397 2.744447 15 H 2.690351 2.999265 2.461754 3.696059 2.783365 16 H 2.677589 2.428380 3.047189 3.662804 3.444109 17 O 2.769598 3.801826 2.393002 3.013195 1.379828 18 H 3.166964 4.071961 2.627271 3.669455 1.947669 11 12 13 14 15 11 H 0.000000 12 H 1.831329 0.000000 13 C 2.659604 3.406083 0.000000 14 H 2.427116 3.678076 1.090453 0.000000 15 H 3.038077 3.764831 1.090463 1.799561 0.000000 16 H 3.655434 4.197049 1.089563 1.786810 1.758218 17 O 2.111760 1.947328 3.083432 3.486721 2.834710 18 H 2.355740 2.787164 2.871245 3.209071 2.351921 16 17 18 16 H 0.000000 17 O 4.035162 0.000000 18 H 3.857088 0.968076 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.388134 0.007118 0.008349 2 6 0 1.542373 -0.877573 -0.400336 3 1 0 1.379495 -1.873492 0.009881 4 1 0 1.590071 -0.922556 -1.488989 5 1 0 2.464014 -0.458511 0.001740 6 6 0 0.272482 0.064590 1.509141 7 1 0 1.186546 0.492545 1.920574 8 1 0 -0.599196 0.667539 1.751174 9 1 0 0.130905 -0.946945 1.889959 10 6 0 -0.892285 -0.614821 -0.555436 11 1 0 -0.805762 -0.555737 -1.655518 12 1 0 -0.891756 -1.639024 -0.181455 13 6 0 0.621222 1.391502 -0.539514 14 1 0 0.706812 1.342185 -1.625483 15 1 0 -0.186627 2.058760 -0.237425 16 1 0 1.544225 1.777975 -0.108408 17 8 0 -2.039032 -0.074900 -0.010108 18 1 0 -2.186159 0.824445 -0.336763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518355 2.6830534 2.6599897 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0955083765 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= 150 RedAO= T EigKep= 4.37D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996497 -0.081873 0.014274 0.009285 Ang= -9.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.389689844 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0095 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 -0.004768020 -0.005358454 -0.005187377 2 6 0.002217886 0.000303553 -0.000651080 3 1 -0.000212468 -0.000707096 0.000443995 4 1 -0.000193546 -0.000139468 -0.000226594 5 1 -0.000738624 0.000069260 -0.000161359 6 6 0.000033411 -0.001450898 -0.000622056 7 1 -0.000144709 0.000799848 -0.000347964 8 1 0.001159992 -0.001755828 -0.001582455 9 1 0.000068605 -0.000154514 0.000265207 10 6 0.009960874 0.004298348 0.007669939 11 1 0.006026231 -0.002168973 -0.001254056 12 1 -0.007823889 -0.000596696 0.005211264 13 6 0.001742538 -0.001035931 -0.002289475 14 1 0.000527433 0.000517492 0.000045424 15 1 0.000884822 0.001133549 0.002676633 16 1 -0.001755077 -0.000494056 0.000198446 17 8 -0.007646999 0.001705432 -0.008143054 18 1 0.000661542 0.005034432 0.003954563 ------------------------------------------------------------------- Cartesian Forces: Max 0.009960874 RMS 0.003319353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010656333 RMS 0.002330201 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 19 20 DE= -4.99D-03 DEPred=-5.84D-03 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 1.0091D+00 2.4622D+00 Trust test= 8.54D-01 RLast= 8.21D-01 DXMaxT set to 1.01D+00 ITU= 1 0 0 0 -1 1 0 -1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00536 0.00767 0.00772 0.00799 Eigenvalues --- 0.04905 0.05065 0.05240 0.05688 0.05941 Eigenvalues --- 0.06146 0.06166 0.06220 0.06231 0.06306 Eigenvalues --- 0.09201 0.11194 0.13965 0.14453 0.15141 Eigenvalues --- 0.15777 0.15962 0.15985 0.15997 0.16002 Eigenvalues --- 0.16014 0.16035 0.16194 0.16517 0.16757 Eigenvalues --- 0.24249 0.30179 0.35485 0.35683 0.35842 Eigenvalues --- 0.37177 0.37206 0.37215 0.37225 0.37230 Eigenvalues --- 0.37232 0.37235 0.37262 0.37365 0.41465 Eigenvalues --- 0.52318 0.56018 0.66816 RFO step: Lambda=-4.35704955D-03 EMin= 1.00249000D-03 Quartic linear search produced a step of 0.21769. Iteration 1 RMS(Cart)= 0.08742098 RMS(Int)= 0.01348870 Iteration 2 RMS(Cart)= 0.01210527 RMS(Int)= 0.00044986 Iteration 3 RMS(Cart)= 0.00042235 RMS(Int)= 0.00008141 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00008141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85465 -0.00054 -0.00016 0.00013 -0.00003 2.85462 R2 2.84657 0.00296 0.00051 0.00888 0.00940 2.85597 R3 2.89328 0.01066 0.00250 0.03252 0.03502 2.92829 R4 2.84779 -0.00104 -0.00146 -0.00564 -0.00710 2.84069 R5 2.05856 0.00059 0.00005 0.00181 0.00186 2.06042 R6 2.06098 -0.00001 0.00000 -0.00021 -0.00021 2.06078 R7 2.05859 0.00032 0.00002 0.00106 0.00109 2.05967 R8 2.05966 -0.00013 0.00000 -0.00030 -0.00030 2.05936 R9 2.05446 -0.00011 -0.00067 -0.00208 -0.00275 2.05171 R10 2.05995 0.00030 0.00007 0.00142 0.00149 2.06144 R11 2.08826 -0.00633 0.00156 -0.00742 -0.00586 2.08240 R12 2.06045 0.00078 -0.00249 0.00412 0.00163 2.06209 R13 2.60750 -0.00064 0.00008 0.00068 0.00075 2.60825 R14 2.06066 -0.00018 0.00006 -0.00010 -0.00004 2.06062 R15 2.06068 0.00030 0.00024 0.00182 0.00206 2.06274 R16 2.05898 0.00066 0.00027 0.00270 0.00297 2.06194 R17 1.82940 0.00136 0.00121 0.00251 0.00372 1.83312 A1 1.92896 -0.00239 0.00243 -0.00772 -0.00529 1.92367 A2 1.87704 0.00027 -0.00039 0.00030 -0.00007 1.87697 A3 1.89807 0.00194 -0.00047 0.01002 0.00955 1.90762 A4 1.89459 0.00307 -0.00376 0.00843 0.00466 1.89925 A5 1.91669 -0.00005 0.00000 -0.00142 -0.00141 1.91528 A6 1.94835 -0.00290 0.00225 -0.00981 -0.00756 1.94079 A7 1.89579 0.00100 -0.00041 0.00931 0.00889 1.90467 A8 1.90458 -0.00007 -0.00017 -0.00091 -0.00108 1.90350 A9 1.89790 0.00017 0.00086 0.00307 0.00392 1.90182 A10 1.92274 -0.00031 -0.00032 -0.00354 -0.00387 1.91887 A11 1.91687 -0.00029 -0.00074 -0.00463 -0.00539 1.91148 A12 1.92548 -0.00047 0.00078 -0.00299 -0.00221 1.92327 A13 1.90359 -0.00115 0.00071 -0.00718 -0.00648 1.89712 A14 1.88023 0.00387 -0.00292 0.01677 0.01383 1.89407 A15 1.89930 -0.00045 -0.00014 -0.00085 -0.00102 1.89828 A16 1.95047 -0.00163 0.00427 -0.00126 0.00302 1.95348 A17 1.91921 0.00043 -0.00158 -0.00467 -0.00628 1.91292 A18 1.91000 -0.00099 -0.00043 -0.00243 -0.00288 1.90712 A19 1.85394 0.00180 0.00122 -0.00976 -0.00883 1.84511 A20 1.82851 -0.00071 -0.00498 -0.01554 -0.02085 1.80766 A21 1.97202 0.00058 -0.00372 0.00521 0.00118 1.97320 A22 1.97320 -0.00332 0.01140 0.00964 0.02117 1.99437 A23 2.02371 -0.00439 0.00692 -0.03759 -0.03078 1.99292 A24 1.80535 0.00621 -0.01139 0.05097 0.03946 1.84481 A25 1.90991 -0.00003 0.00117 0.00110 0.00225 1.91216 A26 1.92498 -0.00275 0.00105 -0.01196 -0.01092 1.91406 A27 1.88918 0.00125 -0.00093 0.00687 0.00593 1.89511 A28 1.94090 0.00011 0.00329 0.00265 0.00592 1.94682 A29 1.92154 -0.00046 -0.00033 -0.00323 -0.00356 1.91797 A30 1.87646 0.00193 -0.00439 0.00470 0.00032 1.87678 A31 1.93528 0.00411 -0.01124 0.01244 0.00120 1.93648 D1 1.02103 0.00091 -0.00434 0.00190 -0.00243 1.01860 D2 3.11757 0.00109 -0.00507 0.00262 -0.00246 3.11511 D3 -1.06450 0.00058 -0.00371 0.00029 -0.00343 -1.06793 D4 -1.04434 -0.00162 -0.00094 -0.00411 -0.00504 -1.04938 D5 1.05220 -0.00144 -0.00167 -0.00339 -0.00506 1.04713 D6 -3.12987 -0.00195 -0.00031 -0.00572 -0.00604 -3.13591 D7 3.12628 0.00060 -0.00315 0.00176 -0.00138 3.12490 D8 -1.06037 0.00078 -0.00388 0.00248 -0.00141 -1.06178 D9 1.04075 0.00027 -0.00252 0.00015 -0.00238 1.03837 D10 1.07224 -0.00001 -0.00324 -0.00469 -0.00792 1.06433 D11 -3.09073 -0.00033 0.00059 -0.00035 0.00024 -3.09049 D12 -1.02152 0.00042 -0.00166 0.00572 0.00407 -1.01745 D13 3.12687 0.00079 -0.00455 -0.00373 -0.00827 3.11860 D14 -1.03610 0.00047 -0.00071 0.00062 -0.00011 -1.03622 D15 1.03311 0.00122 -0.00297 0.00669 0.00371 1.03682 D16 -1.02186 -0.00087 -0.00419 -0.01133 -0.01551 -1.03737 D17 1.09835 -0.00119 -0.00035 -0.00699 -0.00735 1.09100 D18 -3.11562 -0.00044 -0.00260 -0.00092 -0.00352 -3.11914 D19 -1.14030 0.00002 -0.01140 0.11250 0.10110 -1.03920 D20 0.95235 -0.00327 -0.00019 0.11135 0.11116 1.06351 D21 2.90528 0.00391 -0.01870 0.16499 0.14631 3.05159 D22 3.05549 0.00101 -0.01198 0.11686 0.10487 -3.12283 D23 -1.13504 -0.00228 -0.00076 0.11571 0.11492 -1.02012 D24 0.81788 0.00490 -0.01928 0.16935 0.15008 0.96796 D25 0.94040 0.00087 -0.01091 0.11922 0.10831 1.04871 D26 3.03305 -0.00243 0.00030 0.11807 0.11837 -3.13176 D27 -1.29721 0.00476 -0.01821 0.17171 0.15352 -1.14368 D28 1.02596 0.00114 -0.00526 0.01446 0.00919 1.03515 D29 -3.11675 -0.00054 0.00026 0.01066 0.01093 -3.10582 D30 -1.06830 0.00097 -0.00500 0.01363 0.00862 -1.05968 D31 3.13876 -0.00061 -0.00257 0.01038 0.00780 -3.13663 D32 -1.00395 -0.00229 0.00295 0.00658 0.00953 -0.99441 D33 1.04450 -0.00079 -0.00231 0.00954 0.00723 1.05173 D34 -1.04223 0.00133 -0.00583 0.01363 0.00781 -1.03443 D35 1.09825 -0.00036 -0.00030 0.00983 0.00954 1.10779 D36 -3.13649 0.00115 -0.00556 0.01280 0.00724 -3.12925 D37 1.25730 0.00217 0.10540 0.13856 0.24391 1.50122 D38 -0.88864 0.00280 0.10120 0.17846 0.27935 -0.60930 D39 -3.05877 0.00508 0.09077 0.15118 0.24231 -2.81646 Item Value Threshold Converged? Maximum Force 0.010656 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.376723 0.001800 NO RMS Displacement 0.090843 0.001200 NO Predicted change in Energy=-3.235592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.696990 -1.856568 -0.751675 2 6 0 -0.262503 -2.888735 -0.207686 3 1 0 0.261397 -3.520273 0.510297 4 1 0 -1.093504 -2.379603 0.281646 5 1 0 -0.628961 -3.500811 -1.031715 6 6 0 1.879439 -2.535127 -1.403929 7 1 0 1.518903 -3.146720 -2.230705 8 1 0 2.574550 -1.770914 -1.737978 9 1 0 2.370525 -3.170550 -0.665648 10 6 0 1.202805 -1.012370 0.445280 11 1 0 0.303259 -0.559252 0.892280 12 1 0 1.700263 -1.744786 1.083122 13 6 0 -0.015391 -0.998455 -1.759571 14 1 0 -0.864808 -0.506439 -1.284752 15 1 0 0.682113 -0.273642 -2.183394 16 1 0 -0.363193 -1.635256 -2.574488 17 8 0 2.177981 -0.102129 0.090992 18 1 0 1.781985 0.725330 -0.224419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510602 0.000000 3 H 2.133127 1.090327 0.000000 4 H 2.132414 1.090516 1.785824 0.000000 5 H 2.130752 1.089932 1.780707 1.788246 0.000000 6 C 1.511312 2.478699 2.693109 3.421074 2.713514 7 H 2.127807 2.707871 3.038742 3.704733 2.485212 8 H 2.122583 3.411771 3.669560 4.231313 3.708616 9 H 2.129476 2.687376 2.439995 3.677291 3.039736 10 C 1.549587 2.468651 2.679563 2.677525 3.424795 11 H 2.130877 2.637518 2.985851 2.374342 3.636421 12 H 2.094166 2.612902 2.356018 2.974978 3.602977 13 C 1.503230 2.458163 3.404185 2.690068 2.677317 14 H 2.132190 2.682941 3.684255 2.452478 3.014285 15 H 2.134407 3.410927 4.239526 3.696527 3.668773 16 H 2.120287 2.680130 3.668692 3.040545 2.435380 17 O 2.445705 3.716226 3.941169 3.990721 4.548673 18 H 2.849809 4.152310 4.569151 4.262060 4.932003 6 7 8 9 10 6 C 0.000000 7 H 1.089766 0.000000 8 H 1.085721 1.802779 0.000000 9 H 1.090866 1.781918 1.774965 0.000000 10 C 2.489216 3.437479 2.687692 2.693599 0.000000 11 H 3.414821 4.233888 3.680373 3.676902 1.101957 12 H 2.615754 3.602743 2.953585 2.353774 1.091210 13 C 2.465405 2.681617 2.702767 3.406943 2.519040 14 H 3.414772 3.680759 3.692356 4.236527 2.742991 15 H 2.674970 2.992830 2.453882 3.680539 2.779706 16 H 2.685028 2.438236 3.057529 3.670697 3.458228 17 O 2.871131 3.885124 2.507437 3.166194 1.380226 18 H 3.468620 4.368886 3.024939 3.964713 1.950268 11 12 13 14 15 11 H 0.000000 12 H 1.842154 0.000000 13 C 2.706797 3.403143 0.000000 14 H 2.471161 3.704041 1.090432 0.000000 15 H 3.112052 3.724382 1.091554 1.804083 0.000000 16 H 3.690586 4.200948 1.091134 1.785851 1.760571 17 O 2.089403 1.977589 3.006470 3.363733 2.727612 18 H 2.254728 2.796035 2.925523 3.105974 2.458709 16 17 18 16 H 0.000000 17 O 3.989088 0.000000 18 H 3.961942 0.970044 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.396111 0.010098 0.004933 2 6 0 1.549042 -0.726787 -0.635122 3 1 0 1.476759 -1.786430 -0.388661 4 1 0 1.501477 -0.592265 -1.716263 5 1 0 2.485131 -0.325611 -0.246860 6 6 0 0.415506 -0.189916 1.502825 7 1 0 1.348646 0.212030 1.896880 8 1 0 -0.451391 0.306316 1.928303 9 1 0 0.358813 -1.258463 1.714913 10 6 0 -0.914775 -0.590456 -0.562633 11 1 0 -0.866814 -0.435305 -1.652557 12 1 0 -0.870770 -1.636827 -0.256183 13 6 0 0.505107 1.475265 -0.313041 14 1 0 0.485755 1.616619 -1.394098 15 1 0 -0.304905 2.018759 0.176842 16 1 0 1.445610 1.850289 0.093632 17 8 0 -2.047980 -0.074273 0.032705 18 1 0 -2.326528 0.745744 -0.404296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5281283 2.6499412 2.6372114 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.0724027712 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= 150 RedAO= T EigKep= 4.50D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996143 -0.080995 -0.028409 -0.018242 Ang= -10.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.392800008 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.001129303 -0.003163527 -0.002523999 2 6 0.002137810 0.000604759 -0.000141066 3 1 0.000323714 0.000220243 0.000211160 4 1 -0.000442514 -0.000129766 -0.000435720 5 1 -0.000235765 0.000516093 -0.000279821 6 6 -0.001801715 -0.001804603 0.002554311 7 1 0.000448199 0.001119779 -0.001049311 8 1 0.000683766 0.001162878 -0.001704426 9 1 -0.000540059 -0.000118113 0.000284685 10 6 0.007278412 0.005644961 0.000350814 11 1 0.004578810 -0.004225845 0.000661223 12 1 -0.006049396 0.000960887 0.005570855 13 6 0.002311331 -0.000636477 -0.004272539 14 1 0.000391984 0.000686019 0.000227076 15 1 -0.000176311 0.000865167 0.003247368 16 1 -0.001456029 -0.000314363 0.001207255 17 8 -0.007925846 -0.001202891 -0.006549682 18 1 0.001602911 -0.000185203 0.002641818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007925846 RMS 0.002699481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007743330 RMS 0.001735440 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -3.11D-03 DEPred=-3.24D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 1.6971D+00 1.7577D+00 Trust test= 9.61D-01 RLast= 5.86D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 0 0 -1 1 0 -1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00609 0.00771 0.00775 0.00805 Eigenvalues --- 0.04812 0.05059 0.05336 0.05688 0.05770 Eigenvalues --- 0.06113 0.06144 0.06168 0.06188 0.06288 Eigenvalues --- 0.06929 0.11112 0.13682 0.14423 0.15171 Eigenvalues --- 0.15646 0.15804 0.15975 0.15994 0.16002 Eigenvalues --- 0.16016 0.16085 0.16117 0.16250 0.16613 Eigenvalues --- 0.25794 0.27467 0.35460 0.35702 0.35924 Eigenvalues --- 0.37182 0.37206 0.37225 0.37229 0.37231 Eigenvalues --- 0.37233 0.37261 0.37331 0.37468 0.42446 Eigenvalues --- 0.53163 0.56182 0.65552 RFO step: Lambda=-2.63512461D-03 EMin= 1.38655915D-03 Quartic linear search produced a step of 0.45071. Iteration 1 RMS(Cart)= 0.03504877 RMS(Int)= 0.01430722 Iteration 2 RMS(Cart)= 0.01175815 RMS(Int)= 0.00044955 Iteration 3 RMS(Cart)= 0.00039167 RMS(Int)= 0.00020424 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00020424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85462 -0.00219 -0.00001 -0.00765 -0.00766 2.84696 R2 2.85597 -0.00115 0.00424 -0.00658 -0.00235 2.85362 R3 2.92829 0.00244 0.01578 -0.00269 0.01309 2.94139 R4 2.84069 -0.00044 -0.00320 0.00076 -0.00244 2.83825 R5 2.06042 0.00017 0.00084 0.00028 0.00112 2.06154 R6 2.06078 0.00008 -0.00009 0.00133 0.00123 2.06201 R7 2.05967 0.00000 0.00049 0.00053 0.00102 2.06069 R8 2.05936 0.00002 -0.00014 0.00036 0.00023 2.05959 R9 2.05171 0.00178 -0.00124 0.00558 0.00434 2.05605 R10 2.06144 0.00002 0.00067 0.00079 0.00146 2.06290 R11 2.08240 -0.00521 -0.00264 -0.00756 -0.01020 2.07219 R12 2.06209 -0.00015 0.00074 -0.00225 -0.00151 2.06057 R13 2.60825 -0.00438 0.00034 -0.00933 -0.00899 2.59926 R14 2.06062 0.00010 -0.00002 0.00103 0.00102 2.06163 R15 2.06274 -0.00080 0.00093 -0.00227 -0.00134 2.06140 R16 2.06194 -0.00025 0.00134 -0.00088 0.00046 2.06240 R17 1.83312 -0.00167 0.00168 -0.00498 -0.00330 1.82981 A1 1.92367 -0.00092 -0.00239 -0.00284 -0.00526 1.91841 A2 1.87697 0.00073 -0.00003 0.01290 0.01300 1.88997 A3 1.90762 0.00109 0.00430 0.01254 0.01694 1.92456 A4 1.89925 0.00082 0.00210 -0.00072 0.00127 1.90052 A5 1.91528 0.00015 -0.00063 0.00000 -0.00073 1.91455 A6 1.94079 -0.00188 -0.00341 -0.02179 -0.02527 1.91552 A7 1.90467 -0.00036 0.00400 -0.00036 0.00363 1.90830 A8 1.90350 0.00037 -0.00049 0.00170 0.00121 1.90471 A9 1.90182 -0.00051 0.00177 -0.00212 -0.00036 1.90146 A10 1.91887 0.00019 -0.00174 0.00233 0.00058 1.91946 A11 1.91148 0.00056 -0.00243 0.00649 0.00405 1.91553 A12 1.92327 -0.00026 -0.00100 -0.00805 -0.00905 1.91422 A13 1.89712 0.00035 -0.00292 -0.00052 -0.00344 1.89368 A14 1.89407 0.00017 0.00623 0.00358 0.00979 1.90386 A15 1.89828 -0.00057 -0.00046 0.00072 0.00022 1.89851 A16 1.95348 -0.00104 0.00136 -0.01844 -0.01707 1.93641 A17 1.91292 0.00047 -0.00283 0.00730 0.00445 1.91737 A18 1.90712 0.00062 -0.00130 0.00770 0.00634 1.91346 A19 1.84511 0.00256 -0.00398 -0.00682 -0.01150 1.83361 A20 1.80766 0.00359 -0.00940 0.03294 0.02400 1.83167 A21 1.97320 -0.00774 0.00053 -0.04257 -0.04233 1.93087 A22 1.99437 -0.00481 0.00954 -0.05140 -0.04184 1.95253 A23 1.99292 0.00158 -0.01387 0.01141 -0.00353 1.98939 A24 1.84481 0.00446 0.01778 0.05463 0.07284 1.91764 A25 1.91216 -0.00019 0.00102 -0.00982 -0.00903 1.90313 A26 1.91406 -0.00201 -0.00492 -0.01516 -0.02031 1.89375 A27 1.89511 0.00049 0.00267 0.01323 0.01594 1.91105 A28 1.94682 -0.00025 0.00267 -0.02084 -0.01867 1.92815 A29 1.91797 -0.00019 -0.00161 -0.00283 -0.00439 1.91358 A30 1.87678 0.00220 0.00014 0.03700 0.03719 1.91396 A31 1.93648 0.00183 0.00054 0.01442 0.01496 1.95144 D1 1.01860 0.00023 -0.00110 -0.00510 -0.00620 1.01240 D2 3.11511 0.00046 -0.00111 -0.00146 -0.00257 3.11254 D3 -1.06793 0.00007 -0.00155 -0.01151 -0.01306 -1.08099 D4 -1.04938 -0.00067 -0.00227 -0.01026 -0.01245 -1.06183 D5 1.04713 -0.00044 -0.00228 -0.00662 -0.00882 1.03831 D6 -3.13591 -0.00083 -0.00272 -0.01667 -0.01931 3.12797 D7 3.12490 0.00054 -0.00062 0.00110 0.00040 3.12529 D8 -1.06178 0.00077 -0.00063 0.00474 0.00403 -1.05775 D9 1.03837 0.00038 -0.00107 -0.00531 -0.00647 1.03190 D10 1.06433 0.00062 -0.00357 0.01054 0.00698 1.07131 D11 -3.09049 -0.00033 0.00011 -0.01004 -0.00996 -3.10044 D12 -1.01745 0.00018 0.00183 0.00164 0.00348 -1.01396 D13 3.11860 0.00146 -0.00373 0.02412 0.02044 3.13904 D14 -1.03622 0.00051 -0.00005 0.00353 0.00351 -1.03271 D15 1.03682 0.00102 0.00167 0.01522 0.01695 1.05377 D16 -1.03737 -0.00025 -0.00699 -0.00319 -0.01022 -1.04759 D17 1.09100 -0.00120 -0.00331 -0.02378 -0.02716 1.06385 D18 -3.11914 -0.00069 -0.00159 -0.01209 -0.01371 -3.13286 D19 -1.03920 0.00032 0.04557 -0.09007 -0.04419 -1.08339 D20 1.06351 -0.00230 0.05010 -0.13578 -0.08556 0.97795 D21 3.05159 0.00150 0.06594 -0.07188 -0.00623 3.04536 D22 -3.12283 0.00054 0.04727 -0.09363 -0.04608 3.11428 D23 -1.02012 -0.00207 0.05180 -0.13933 -0.08744 -1.10757 D24 0.96796 0.00173 0.06764 -0.07543 -0.00811 0.95984 D25 1.04871 0.00100 0.04882 -0.07942 -0.03039 1.01832 D26 -3.13176 -0.00161 0.05335 -0.12512 -0.07176 3.07966 D27 -1.14368 0.00219 0.06919 -0.06122 0.00757 -1.13612 D28 1.03515 0.00078 0.00414 -0.01882 -0.01489 1.02026 D29 -3.10582 -0.00097 0.00493 -0.06110 -0.05609 3.12128 D30 -1.05968 0.00083 0.00389 -0.01756 -0.01374 -1.07342 D31 -3.13663 0.00043 0.00351 -0.01444 -0.01110 3.13545 D32 -0.99441 -0.00132 0.00430 -0.05672 -0.05230 -1.04671 D33 1.05173 0.00048 0.00326 -0.01317 -0.00995 1.04178 D34 -1.03443 0.00034 0.00352 -0.02938 -0.02591 -1.06034 D35 1.10779 -0.00141 0.00430 -0.07166 -0.06711 1.04068 D36 -3.12925 0.00039 0.00326 -0.02812 -0.02476 3.12917 D37 1.50122 -0.00013 0.10993 0.13109 0.24145 1.74266 D38 -0.60930 0.00127 0.12590 0.16461 0.29036 -0.31894 D39 -2.81646 0.00298 0.10921 0.18132 0.29026 -2.52620 Item Value Threshold Converged? Maximum Force 0.007743 0.000450 NO RMS Force 0.001735 0.000300 NO Maximum Displacement 0.171933 0.001800 NO RMS Displacement 0.040671 0.001200 NO Predicted change in Energy=-1.862639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.694006 -1.870882 -0.754698 2 6 0 -0.252849 -2.905878 -0.205208 3 1 0 0.277661 -3.538432 0.507913 4 1 0 -1.084774 -2.402491 0.289920 5 1 0 -0.629176 -3.514006 -1.028423 6 6 0 1.874085 -2.548979 -1.408842 7 1 0 1.508341 -3.158885 -2.234734 8 1 0 2.568694 -1.790298 -1.763384 9 1 0 2.368772 -3.182846 -0.670480 10 6 0 1.205971 -0.999749 0.429260 11 1 0 0.309262 -0.518131 0.837179 12 1 0 1.641545 -1.709686 1.133004 13 6 0 -0.009932 -1.001697 -1.757099 14 1 0 -0.863415 -0.522363 -1.275414 15 1 0 0.694195 -0.251732 -2.120010 16 1 0 -0.355991 -1.614552 -2.591218 17 8 0 2.168890 -0.116321 0.000009 18 1 0 1.806564 0.770630 -0.140115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506549 0.000000 3 H 2.132663 1.090920 0.000000 4 H 2.130233 1.091169 1.787208 0.000000 5 H 2.127343 1.090470 1.784174 1.783553 0.000000 6 C 1.510068 2.469810 2.683568 3.414981 2.709670 7 H 2.124288 2.699033 3.029974 3.697331 2.479975 8 H 2.130352 3.410797 3.669277 4.235406 3.706442 9 H 2.129127 2.676954 2.426478 3.668555 3.037348 10 C 1.556515 2.482747 2.704230 2.689723 3.437164 11 H 2.124156 2.665310 3.038360 2.406998 3.651904 12 H 2.118310 2.609678 2.365424 2.936594 3.617114 13 C 1.501939 2.468457 3.412919 2.703293 2.688146 14 H 2.124902 2.683147 3.684967 2.456451 3.010947 15 H 2.117953 3.407029 4.228697 3.687581 3.685825 16 H 2.130963 2.714996 3.702356 3.074561 2.474850 17 O 2.413162 3.699805 3.942785 3.987098 4.520078 18 H 2.931397 4.214515 4.617955 4.314333 5.007997 6 7 8 9 10 6 C 0.000000 7 H 1.089887 0.000000 8 H 1.088016 1.794311 0.000000 9 H 1.091640 1.785443 1.781459 0.000000 10 C 2.495017 3.442407 2.699939 2.706926 0.000000 11 H 3.408463 4.224692 3.672379 3.689894 1.096558 12 H 2.686907 3.668731 3.042231 2.439593 1.090409 13 C 2.462699 2.680812 2.696525 3.405346 2.501718 14 H 3.408649 3.673796 3.691226 4.229793 2.723264 15 H 2.678665 3.021181 2.451146 3.673795 2.705591 16 H 2.691544 2.446994 3.044664 3.684170 3.455575 17 O 2.826587 3.832440 2.464061 3.145327 1.375469 18 H 3.554438 4.462898 3.126371 4.028317 1.954263 11 12 13 14 15 11 H 0.000000 12 H 1.811710 0.000000 13 C 2.658195 3.403134 0.000000 14 H 2.416245 3.672198 1.090970 0.000000 15 H 2.994012 3.688523 1.090847 1.792409 0.000000 16 H 3.660411 4.227178 1.091376 1.783732 1.783874 17 O 2.078586 2.024989 2.935743 3.314581 2.586028 18 H 2.204070 2.792854 3.009226 3.176401 2.490496 16 17 18 16 H 0.000000 17 O 3.915887 0.000000 18 H 4.046436 0.968296 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.400155 0.011645 0.003632 2 6 0 1.575253 -0.559263 -0.746633 3 1 0 1.540160 -1.648539 -0.698101 4 1 0 1.529628 -0.230762 -1.786178 5 1 0 2.496819 -0.199444 -0.287971 6 6 0 0.423423 -0.465543 1.436132 7 1 0 1.340991 -0.109602 1.904349 8 1 0 -0.452391 -0.079873 1.953808 9 1 0 0.402702 -1.556963 1.443300 10 6 0 -0.905638 -0.495106 -0.675226 11 1 0 -0.871635 -0.092266 -1.694541 12 1 0 -0.824111 -1.582417 -0.665229 13 6 0 0.440457 1.512652 -0.030613 14 1 0 0.429554 1.845394 -1.069545 15 1 0 -0.431795 1.894634 0.501564 16 1 0 1.351267 1.863781 0.457480 17 8 0 -2.009963 -0.102392 0.044604 18 1 0 -2.433538 0.677239 -0.343154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476859 2.6741123 2.6671319 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6675672847 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995398 -0.094803 0.000019 -0.013958 Ang= -11.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394404127 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.001520924 -0.002684989 0.000495810 2 6 -0.000367496 0.001081072 -0.000192220 3 1 0.000239676 0.000408251 -0.000312352 4 1 -0.000002121 -0.000038636 -0.000137527 5 1 0.000297974 0.000161904 0.000043514 6 6 -0.000001966 -0.001609270 0.000850956 7 1 0.000127833 0.000187157 -0.000394186 8 1 -0.000530773 0.000666133 0.000090447 9 1 -0.000534330 0.000294911 -0.000283001 10 6 -0.002204643 0.005046904 -0.004817145 11 1 0.001835139 -0.002166074 0.002089348 12 1 0.000141666 0.000228549 0.001490132 13 6 0.000305317 0.001331475 -0.001068742 14 1 -0.000249444 0.000057251 -0.000023199 15 1 -0.000771590 -0.000639730 0.000044432 16 1 0.000669789 -0.000092390 0.000939420 17 8 -0.000491135 -0.000764164 0.000092956 18 1 0.000015179 -0.001468351 0.001091357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046904 RMS 0.001320289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002137557 RMS 0.000650686 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -1.60D-03 DEPred=-1.86D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 2.8541D+00 1.5922D+00 Trust test= 8.61D-01 RLast= 5.31D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 0 0 -1 1 0 -1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00508 0.00771 0.00776 0.00810 Eigenvalues --- 0.04963 0.05205 0.05409 0.05609 0.05954 Eigenvalues --- 0.06112 0.06127 0.06153 0.06173 0.06235 Eigenvalues --- 0.06834 0.10749 0.13782 0.14269 0.15089 Eigenvalues --- 0.15758 0.15852 0.15975 0.15995 0.16008 Eigenvalues --- 0.16049 0.16091 0.16142 0.16238 0.16699 Eigenvalues --- 0.25253 0.27547 0.35462 0.35727 0.35802 Eigenvalues --- 0.37183 0.37207 0.37227 0.37229 0.37231 Eigenvalues --- 0.37259 0.37260 0.37282 0.37482 0.42020 Eigenvalues --- 0.52585 0.56095 0.65191 RFO step: Lambda=-6.88836243D-04 EMin= 1.87670210D-03 Quartic linear search produced a step of 0.02364. Iteration 1 RMS(Cart)= 0.05477586 RMS(Int)= 0.00267672 Iteration 2 RMS(Cart)= 0.00275525 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00002924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84696 -0.00143 -0.00018 -0.00722 -0.00740 2.83956 R2 2.85362 -0.00064 -0.00006 -0.00084 -0.00090 2.85272 R3 2.94139 0.00022 0.00031 0.00761 0.00792 2.94931 R4 2.83825 0.00047 -0.00006 -0.00068 -0.00074 2.83752 R5 2.06154 -0.00032 0.00003 -0.00015 -0.00012 2.06142 R6 2.06201 -0.00008 0.00003 -0.00037 -0.00034 2.06167 R7 2.06069 -0.00023 0.00002 -0.00024 -0.00022 2.06047 R8 2.05959 0.00015 0.00001 0.00043 0.00044 2.06002 R9 2.05605 0.00010 0.00010 0.00149 0.00159 2.05765 R10 2.06290 -0.00060 0.00003 -0.00139 -0.00136 2.06155 R11 2.07219 -0.00167 -0.00024 -0.01059 -0.01083 2.06136 R12 2.06057 0.00087 -0.00004 0.01005 0.01001 2.07059 R13 2.59926 -0.00214 -0.00021 -0.00500 -0.00521 2.59405 R14 2.06163 0.00021 0.00002 0.00090 0.00092 2.06256 R15 2.06140 -0.00095 -0.00003 -0.00340 -0.00343 2.05797 R16 2.06240 -0.00088 0.00001 -0.00181 -0.00180 2.06060 R17 1.82981 -0.00151 -0.00008 -0.00452 -0.00460 1.82521 A1 1.91841 0.00018 -0.00012 0.00389 0.00376 1.92217 A2 1.88997 -0.00003 0.00031 0.00016 0.00048 1.89045 A3 1.92456 -0.00023 0.00040 0.00028 0.00068 1.92524 A4 1.90052 0.00000 0.00003 -0.00559 -0.00556 1.89496 A5 1.91455 -0.00005 -0.00002 0.00043 0.00040 1.91495 A6 1.91552 0.00014 -0.00060 0.00076 0.00015 1.91567 A7 1.90830 -0.00066 0.00009 -0.00555 -0.00547 1.90283 A8 1.90471 0.00020 0.00003 0.00219 0.00222 1.90693 A9 1.90146 -0.00025 -0.00001 -0.00049 -0.00051 1.90096 A10 1.91946 0.00028 0.00001 0.00213 0.00215 1.92160 A11 1.91553 0.00031 0.00010 -0.00004 0.00005 1.91557 A12 1.91422 0.00011 -0.00021 0.00172 0.00151 1.91572 A13 1.89368 0.00045 -0.00008 0.00425 0.00417 1.89785 A14 1.90386 -0.00130 0.00023 -0.01096 -0.01073 1.89313 A15 1.89851 -0.00013 0.00001 -0.00054 -0.00054 1.89796 A16 1.93641 0.00019 -0.00040 -0.00062 -0.00102 1.93539 A17 1.91737 0.00012 0.00011 0.00180 0.00190 1.91927 A18 1.91346 0.00065 0.00015 0.00593 0.00607 1.91953 A19 1.83361 0.00146 -0.00027 0.01996 0.01960 1.85321 A20 1.83167 0.00024 0.00057 -0.01062 -0.01003 1.82164 A21 1.93087 0.00037 -0.00100 -0.00389 -0.00500 1.92587 A22 1.95253 -0.00153 -0.00099 -0.02408 -0.02498 1.92755 A23 1.98939 0.00024 -0.00008 0.01613 0.01591 2.00530 A24 1.91764 -0.00066 0.00172 0.00100 0.00269 1.92033 A25 1.90313 0.00032 -0.00021 0.00250 0.00227 1.90540 A26 1.89375 0.00059 -0.00048 0.00487 0.00438 1.89813 A27 1.91105 -0.00129 0.00038 -0.00882 -0.00844 1.90261 A28 1.92815 -0.00013 -0.00044 0.00271 0.00224 1.93039 A29 1.91358 0.00034 -0.00010 -0.00111 -0.00122 1.91236 A30 1.91396 0.00016 0.00088 -0.00021 0.00068 1.91464 A31 1.95144 -0.00141 0.00035 -0.01002 -0.00967 1.94178 D1 1.01240 0.00003 -0.00015 0.01403 0.01389 1.02628 D2 3.11254 0.00009 -0.00006 0.01460 0.01454 3.12708 D3 -1.08099 0.00020 -0.00031 0.01770 0.01739 -1.06360 D4 -1.06183 -0.00006 -0.00029 0.01846 0.01817 -1.04366 D5 1.03831 0.00001 -0.00021 0.01903 0.01882 1.05713 D6 3.12797 0.00012 -0.00046 0.02213 0.02167 -3.13355 D7 3.12529 -0.00007 0.00001 0.01727 0.01728 -3.14062 D8 -1.05775 -0.00001 0.00010 0.01784 0.01793 -1.03982 D9 1.03190 0.00010 -0.00015 0.02093 0.02078 1.05268 D10 1.07131 0.00019 0.00016 0.02636 0.02653 1.09784 D11 -3.10044 -0.00008 -0.00024 0.02163 0.02139 -3.07905 D12 -1.01396 -0.00013 0.00008 0.02205 0.02214 -0.99182 D13 3.13904 0.00026 0.00048 0.02549 0.02598 -3.11817 D14 -1.03271 -0.00002 0.00008 0.02076 0.02084 -1.01187 D15 1.05377 -0.00007 0.00040 0.02118 0.02158 1.07535 D16 -1.04759 0.00040 -0.00024 0.02325 0.02301 -1.02458 D17 1.06385 0.00012 -0.00064 0.01851 0.01787 1.08171 D18 -3.13286 0.00007 -0.00032 0.01894 0.01861 -3.11424 D19 -1.08339 0.00123 -0.00104 0.13010 0.12911 -0.95428 D20 0.97795 0.00026 -0.00202 0.10710 0.10505 1.08300 D21 3.04536 -0.00020 -0.00015 0.10022 0.10006 -3.13777 D22 3.11428 0.00103 -0.00109 0.12854 0.12751 -3.04140 D23 -1.10757 0.00006 -0.00207 0.10554 0.10344 -1.00413 D24 0.95984 -0.00039 -0.00019 0.09866 0.09845 1.05829 D25 1.01832 0.00101 -0.00072 0.13099 0.13033 1.14865 D26 3.07966 0.00004 -0.00170 0.10799 0.10626 -3.09727 D27 -1.13612 -0.00041 0.00018 0.10111 0.10127 -1.03485 D28 1.02026 -0.00024 -0.00035 0.00856 0.00820 1.02846 D29 3.12128 0.00013 -0.00133 0.01622 0.01491 3.13618 D30 -1.07342 -0.00008 -0.00032 0.01371 0.01338 -1.06004 D31 3.13545 -0.00021 -0.00026 0.01385 0.01358 -3.13415 D32 -1.04671 0.00017 -0.00124 0.02152 0.02029 -1.02643 D33 1.04178 -0.00004 -0.00024 0.01900 0.01876 1.06054 D34 -1.06034 -0.00015 -0.00061 0.00771 0.00709 -1.05324 D35 1.04068 0.00023 -0.00159 0.01537 0.01380 1.05448 D36 3.12917 0.00002 -0.00059 0.01286 0.01227 3.14145 D37 1.74266 0.00112 0.00571 0.07987 0.08563 1.82829 D38 -0.31894 -0.00117 0.00686 0.04633 0.05313 -0.26580 D39 -2.52620 0.00123 0.00686 0.06529 0.07216 -2.45404 Item Value Threshold Converged? Maximum Force 0.002138 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.200519 0.001800 NO RMS Displacement 0.054317 0.001200 NO Predicted change in Energy=-3.933844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.697027 -1.875264 -0.760719 2 6 0 -0.264520 -2.887608 -0.205301 3 1 0 0.255643 -3.508655 0.525247 4 1 0 -1.098586 -2.368948 0.269647 5 1 0 -0.633646 -3.509421 -1.021370 6 6 0 1.870563 -2.572420 -1.405433 7 1 0 1.507598 -3.164948 -2.245386 8 1 0 2.578996 -1.816617 -1.740841 9 1 0 2.341134 -3.222673 -0.666618 10 6 0 1.225167 -1.001371 0.419614 11 1 0 0.342499 -0.600416 0.919650 12 1 0 1.745240 -1.711428 1.072240 13 6 0 0.009168 -1.002364 -1.770443 14 1 0 -0.832538 -0.497197 -1.293349 15 1 0 0.725775 -0.276318 -2.151655 16 1 0 -0.354467 -1.624513 -2.588809 17 8 0 2.106342 -0.056151 -0.043451 18 1 0 1.700454 0.820013 -0.065367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.502631 0.000000 3 H 2.125204 1.090857 0.000000 4 H 2.128287 1.090986 1.788351 0.000000 5 H 2.123463 1.090355 1.784057 1.784257 0.000000 6 C 1.509592 2.469461 2.685522 3.415134 2.701211 7 H 2.127098 2.716480 3.059728 3.708262 2.490342 8 H 2.122707 3.404480 3.660071 4.227498 3.701931 9 H 2.127781 2.667304 2.419009 3.665667 3.009550 10 C 1.560707 2.483460 2.690280 2.700479 3.438304 11 H 2.138824 2.620160 2.936146 2.372117 3.630803 12 H 2.117859 2.656058 2.397525 3.027182 3.643498 13 C 1.501548 2.465506 3.407703 2.693815 2.694374 14 H 2.126577 2.687109 3.682432 2.452996 3.031010 15 H 2.119472 3.404088 4.223131 3.683762 3.684905 16 H 2.123777 2.699001 3.690470 3.046090 2.467322 17 O 2.410356 3.696529 3.958319 3.964672 4.515410 18 H 2.958868 4.198471 4.601486 4.256329 5.010585 6 7 8 9 10 6 C 0.000000 7 H 1.090117 0.000000 8 H 1.088859 1.794563 0.000000 9 H 1.090923 1.786232 1.785364 0.000000 10 C 2.493095 3.444279 2.676759 2.712833 0.000000 11 H 3.410248 4.236949 3.682292 3.658828 1.090827 12 H 2.625999 3.629853 2.935921 2.379617 1.095708 13 C 2.462336 2.673505 2.695904 3.403860 2.504996 14 H 3.409672 3.674167 3.685061 4.230035 2.724442 15 H 2.671979 2.994030 2.444528 3.673653 2.717816 16 H 2.692520 2.440935 3.059601 3.676302 3.454585 17 O 2.870922 3.856375 2.490738 3.235788 1.372712 18 H 3.651480 4.546382 3.245129 4.137061 1.943848 11 12 13 14 15 11 H 0.000000 12 H 1.795915 0.000000 13 C 2.740305 3.405519 0.000000 14 H 2.507734 3.703418 1.091458 0.000000 15 H 3.112050 3.673193 1.089032 1.792712 0.000000 16 H 3.720729 4.221326 1.090423 1.782585 1.782037 17 O 2.082049 2.028571 2.876796 3.223938 2.529617 18 H 2.198162 2.775670 3.014762 3.107898 2.550400 16 17 18 16 H 0.000000 17 O 3.872233 0.000000 18 H 4.070156 0.965861 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.402825 0.012081 0.001693 2 6 0 1.567861 -0.560474 -0.755124 3 1 0 1.559920 -1.646399 -0.651812 4 1 0 1.484859 -0.283317 -1.807049 5 1 0 2.491830 -0.157489 -0.339483 6 6 0 0.487318 -0.377116 1.457803 7 1 0 1.391744 0.056919 1.884397 8 1 0 -0.399907 -0.003664 1.966702 9 1 0 0.527238 -1.465036 1.528160 10 6 0 -0.910423 -0.582472 -0.596381 11 1 0 -0.881501 -0.368698 -1.665665 12 1 0 -0.826258 -1.660488 -0.419255 13 6 0 0.385291 1.508375 -0.122580 14 1 0 0.316467 1.779638 -1.177550 15 1 0 -0.470021 1.895560 0.429253 16 1 0 1.307156 1.910624 0.298590 17 8 0 -2.004911 -0.081662 0.063638 18 1 0 -2.462297 0.581206 -0.469552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5507123 2.6775779 2.6707134 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7971000431 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= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999345 0.033002 -0.010525 -0.010505 Ang= 4.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394601907 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 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 0.001084075 0.001102329 0.002142155 2 6 -0.000025030 -0.000170840 0.000219399 3 1 -0.000298698 -0.000001141 0.000047818 4 1 -0.000037993 -0.000133966 -0.000183519 5 1 0.000144838 -0.000089924 0.000135241 6 6 -0.000239055 0.000204039 0.000401247 7 1 0.000070332 0.000289833 -0.000224732 8 1 -0.000002581 -0.000066126 -0.000113806 9 1 -0.000171983 0.000043966 -0.000249811 10 6 0.002776731 -0.004351527 -0.001881898 11 1 -0.001792498 0.000918750 0.000399524 12 1 -0.000884653 0.001736856 -0.000494264 13 6 -0.000789850 0.000477141 -0.001153766 14 1 0.000134173 -0.000030425 0.000103331 15 1 -0.000065850 0.000054103 0.000283911 16 1 0.000080966 -0.000154060 0.000236187 17 8 0.000189695 -0.000804629 0.000589541 18 1 -0.000172618 0.000975621 -0.000256557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351527 RMS 0.000968696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057411 RMS 0.000453663 Search for a local minimum. Step number 23 out of a maximum of 97 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 22 23 DE= -1.98D-04 DEPred=-3.93D-04 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.8541D+00 1.1211D+00 Trust test= 5.03D-01 RLast= 3.74D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 0 0 -1 1 0 -1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00293 0.00528 0.00770 0.00776 0.00855 Eigenvalues --- 0.04905 0.04995 0.05427 0.05643 0.06012 Eigenvalues --- 0.06093 0.06134 0.06166 0.06173 0.06240 Eigenvalues --- 0.06857 0.10412 0.13787 0.14510 0.15168 Eigenvalues --- 0.15711 0.15820 0.15889 0.15977 0.16007 Eigenvalues --- 0.16010 0.16094 0.16119 0.16322 0.16694 Eigenvalues --- 0.25755 0.27588 0.35441 0.35691 0.35732 Eigenvalues --- 0.37107 0.37184 0.37207 0.37227 0.37230 Eigenvalues --- 0.37234 0.37260 0.37278 0.37466 0.42038 Eigenvalues --- 0.52215 0.56409 0.66342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-3.89933039D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69752 0.30248 Iteration 1 RMS(Cart)= 0.02421118 RMS(Int)= 0.00041714 Iteration 2 RMS(Cart)= 0.00048389 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83956 0.00049 0.00224 -0.00070 0.00154 2.84110 R2 2.85272 -0.00040 0.00027 -0.00218 -0.00190 2.85081 R3 2.94931 -0.00206 -0.00240 -0.00666 -0.00905 2.94025 R4 2.83752 0.00085 0.00022 0.00294 0.00316 2.84068 R5 2.06142 -0.00011 0.00004 -0.00074 -0.00070 2.06072 R6 2.06167 -0.00012 0.00010 -0.00014 -0.00004 2.06163 R7 2.06047 -0.00010 0.00007 -0.00043 -0.00036 2.06011 R8 2.06002 -0.00001 -0.00013 0.00024 0.00011 2.06013 R9 2.05765 -0.00001 -0.00048 -0.00012 -0.00060 2.05705 R10 2.06155 -0.00027 0.00041 -0.00119 -0.00078 2.06076 R11 2.06136 0.00197 0.00328 0.00105 0.00432 2.06569 R12 2.07059 -0.00184 -0.00303 -0.00046 -0.00349 2.06709 R13 2.59405 0.00002 0.00158 -0.00143 0.00014 2.59419 R14 2.06256 -0.00007 -0.00028 0.00020 -0.00008 2.06247 R15 2.05797 -0.00011 0.00104 -0.00120 -0.00017 2.05781 R16 2.06060 -0.00012 0.00054 -0.00132 -0.00077 2.05983 R17 1.82521 0.00096 0.00139 0.00017 0.00156 1.82677 A1 1.92217 0.00013 -0.00114 0.00083 -0.00032 1.92185 A2 1.89045 0.00007 -0.00015 0.00106 0.00091 1.89136 A3 1.92524 -0.00015 -0.00021 -0.00286 -0.00307 1.92218 A4 1.89496 -0.00004 0.00168 0.00196 0.00364 1.89860 A5 1.91495 -0.00010 -0.00012 -0.00151 -0.00164 1.91331 A6 1.91567 0.00009 -0.00005 0.00064 0.00060 1.91627 A7 1.90283 0.00036 0.00165 -0.00035 0.00131 1.90414 A8 1.90693 0.00007 -0.00067 0.00113 0.00046 1.90739 A9 1.90096 -0.00001 0.00015 -0.00095 -0.00079 1.90016 A10 1.92160 -0.00016 -0.00065 0.00056 -0.00009 1.92151 A11 1.91557 -0.00018 -0.00001 -0.00032 -0.00033 1.91524 A12 1.91572 -0.00007 -0.00046 -0.00009 -0.00054 1.91518 A13 1.89785 -0.00003 -0.00126 0.00018 -0.00108 1.89677 A14 1.89313 0.00008 0.00325 -0.00315 0.00010 1.89323 A15 1.89796 0.00010 0.00016 0.00097 0.00114 1.89910 A16 1.93539 -0.00019 0.00031 -0.00213 -0.00182 1.93357 A17 1.91927 0.00003 -0.00057 0.00214 0.00157 1.92084 A18 1.91953 0.00000 -0.00184 0.00194 0.00010 1.91963 A19 1.85321 -0.00073 -0.00593 0.00255 -0.00335 1.84986 A20 1.82164 0.00096 0.00303 0.00602 0.00905 1.83069 A21 1.92587 0.00038 0.00151 0.00397 0.00551 1.93138 A22 1.92755 -0.00002 0.00755 -0.00938 -0.00186 1.92569 A23 2.00530 0.00001 -0.00481 0.00214 -0.00264 2.00266 A24 1.92033 -0.00050 -0.00081 -0.00453 -0.00537 1.91496 A25 1.90540 -0.00016 -0.00069 0.00016 -0.00052 1.90488 A26 1.89813 -0.00006 -0.00132 0.00140 0.00008 1.89821 A27 1.90261 -0.00030 0.00255 -0.00488 -0.00233 1.90029 A28 1.93039 0.00002 -0.00068 0.00001 -0.00066 1.92973 A29 1.91236 0.00021 0.00037 0.00121 0.00158 1.91394 A30 1.91464 0.00028 -0.00021 0.00200 0.00179 1.91644 A31 1.94178 0.00058 0.00292 0.00058 0.00351 1.94529 D1 1.02628 0.00014 -0.00420 0.00969 0.00549 1.03177 D2 3.12708 0.00021 -0.00440 0.01084 0.00644 3.13353 D3 -1.06360 0.00016 -0.00526 0.01084 0.00558 -1.05802 D4 -1.04366 0.00007 -0.00550 0.00620 0.00070 -1.04296 D5 1.05713 0.00014 -0.00569 0.00736 0.00166 1.05880 D6 -3.13355 0.00009 -0.00655 0.00736 0.00080 -3.13274 D7 -3.14062 0.00001 -0.00523 0.00647 0.00124 -3.13937 D8 -1.03982 0.00008 -0.00542 0.00762 0.00220 -1.03762 D9 1.05268 0.00002 -0.00629 0.00763 0.00134 1.05402 D10 1.09784 0.00008 -0.00803 0.00910 0.00108 1.09891 D11 -3.07905 -0.00011 -0.00647 0.00477 -0.00170 -3.08075 D12 -0.99182 0.00000 -0.00670 0.00584 -0.00086 -0.99268 D13 -3.11817 0.00022 -0.00786 0.01204 0.00419 -3.11398 D14 -1.01187 0.00003 -0.00630 0.00771 0.00141 -1.01046 D15 1.07535 0.00014 -0.00653 0.00878 0.00226 1.07761 D16 -1.02458 0.00024 -0.00696 0.01312 0.00616 -1.01843 D17 1.08171 0.00005 -0.00540 0.00879 0.00338 1.08510 D18 -3.11424 0.00016 -0.00563 0.00985 0.00422 -3.11002 D19 -0.95428 -0.00022 -0.03905 -0.00948 -0.04855 -1.00283 D20 1.08300 -0.00013 -0.03177 -0.01622 -0.04800 1.03500 D21 -3.13777 0.00001 -0.03026 -0.01623 -0.04648 3.09894 D22 -3.04140 -0.00040 -0.03857 -0.01221 -0.05079 -3.09219 D23 -1.00413 -0.00030 -0.03129 -0.01894 -0.05023 -1.05436 D24 1.05829 -0.00017 -0.02978 -0.01895 -0.04871 1.00958 D25 1.14865 -0.00030 -0.03942 -0.01194 -0.05137 1.09728 D26 -3.09727 -0.00021 -0.03214 -0.01867 -0.05082 3.13510 D27 -1.03485 -0.00007 -0.03063 -0.01868 -0.04930 -1.08415 D28 1.02846 0.00002 -0.00248 -0.00893 -0.01141 1.01705 D29 3.13618 -0.00008 -0.00451 -0.00797 -0.01248 3.12370 D30 -1.06004 0.00004 -0.00405 -0.00759 -0.01163 -1.07167 D31 -3.13415 0.00002 -0.00411 -0.01073 -0.01484 3.13419 D32 -1.02643 -0.00008 -0.00614 -0.00978 -0.01592 -1.04234 D33 1.06054 0.00004 -0.00567 -0.00939 -0.01507 1.04547 D34 -1.05324 -0.00003 -0.00215 -0.00886 -0.01101 -1.06425 D35 1.05448 -0.00014 -0.00417 -0.00791 -0.01208 1.04240 D36 3.14145 -0.00001 -0.00371 -0.00752 -0.01123 3.13021 D37 1.82829 -0.00066 -0.02590 0.01916 -0.00675 1.82154 D38 -0.26580 0.00000 -0.01607 0.01138 -0.00466 -0.27047 D39 -2.45404 0.00044 -0.02183 0.02611 0.00426 -2.44978 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.110872 0.001800 NO RMS Displacement 0.024220 0.001200 NO Predicted change in Energy=-8.385142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.696381 -1.873750 -0.758205 2 6 0 -0.259390 -2.893327 -0.203850 3 1 0 0.262909 -3.511840 0.526767 4 1 0 -1.097961 -2.380948 0.269939 5 1 0 -0.623068 -3.516631 -1.020969 6 6 0 1.870290 -2.562814 -1.408554 7 1 0 1.506508 -3.152451 -2.250261 8 1 0 2.573511 -1.802860 -1.744524 9 1 0 2.346987 -3.213317 -0.674513 10 6 0 1.217696 -0.999626 0.418660 11 1 0 0.330694 -0.564809 0.886700 12 1 0 1.700096 -1.705545 1.100933 13 6 0 -0.001560 -1.005147 -1.767207 14 1 0 -0.853316 -0.516653 -1.290688 15 1 0 0.704597 -0.264790 -2.140053 16 1 0 -0.350063 -1.630035 -2.589517 17 8 0 2.138412 -0.084754 -0.028368 18 1 0 1.759125 0.802996 -0.078633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503444 0.000000 3 H 2.126591 1.090484 0.000000 4 H 2.129317 1.090967 1.787972 0.000000 5 H 2.123453 1.090162 1.783386 1.783745 0.000000 6 C 1.508584 2.469026 2.688828 3.414810 2.697559 7 H 2.125468 2.715389 3.063917 3.705386 2.485735 8 H 2.121667 3.404133 3.663094 4.227523 3.698467 9 H 2.127427 2.667792 2.423958 3.667764 3.005538 10 C 1.555915 2.481009 2.689707 2.700451 3.434569 11 H 2.133721 2.638086 2.969704 2.391612 3.641720 12 H 2.119465 2.636830 2.378629 2.995971 3.630371 13 C 1.503223 2.464911 3.408192 2.691633 2.692712 14 H 2.127630 2.680027 3.676988 2.443563 3.020866 15 H 2.120925 3.404021 4.224968 3.679048 3.686396 16 H 2.123239 2.701024 3.691632 3.049542 2.468627 17 O 2.410938 3.697070 3.945961 3.979397 4.515397 18 H 2.959090 4.213418 4.606841 4.292079 5.022153 6 7 8 9 10 6 C 0.000000 7 H 1.090174 0.000000 8 H 1.088543 1.793226 0.000000 9 H 1.090509 1.786922 1.784832 0.000000 10 C 2.491616 3.441106 2.676339 2.714913 0.000000 11 H 3.410363 4.233079 3.672376 3.676604 1.093115 12 H 2.657330 3.655341 2.978079 2.417447 1.093859 13 C 2.461459 2.668056 2.695896 3.403773 2.502924 14 H 3.408621 3.665649 3.688285 4.230083 2.728411 15 H 2.678590 2.998965 2.452539 3.679547 2.711138 16 H 2.682297 2.424809 3.048142 3.667165 3.450277 17 O 2.849137 3.840166 2.467062 3.201392 1.372787 18 H 3.620735 4.519440 3.198266 4.102612 1.946765 11 12 13 14 15 11 H 0.000000 12 H 1.795115 0.000000 13 C 2.710630 3.407700 0.000000 14 H 2.478955 3.695028 1.091414 0.000000 15 H 3.064482 3.683855 1.088944 1.792191 0.000000 16 H 3.698949 4.222354 1.090015 1.783210 1.782756 17 O 2.082222 2.023464 2.906916 3.275733 2.558799 18 H 2.200722 2.772660 3.036556 3.167870 2.549833 16 17 18 16 H 0.000000 17 O 3.891000 0.000000 18 H 4.083240 0.966688 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.401117 0.010031 0.001599 2 6 0 1.568570 -0.641845 -0.685756 3 1 0 1.538957 -1.715656 -0.498117 4 1 0 1.510391 -0.446890 -1.757585 5 1 0 2.492120 -0.223478 -0.285159 6 6 0 0.457047 -0.257657 1.485190 7 1 0 1.361785 0.197832 1.888253 8 1 0 -0.430294 0.171767 1.946867 9 1 0 0.476944 -1.335844 1.647447 10 6 0 -0.909418 -0.604386 -0.569244 11 1 0 -0.878651 -0.430296 -1.647969 12 1 0 -0.834981 -1.674398 -0.354624 13 6 0 0.417658 1.492820 -0.244857 14 1 0 0.384589 1.677290 -1.320060 15 1 0 -0.445539 1.939148 0.246550 16 1 0 1.335347 1.909186 0.170618 17 8 0 -2.007277 -0.079753 0.066374 18 1 0 -2.463414 0.565561 -0.490397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5539069 2.6765077 2.6693338 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8237986504 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999184 0.039623 0.005322 0.005782 Ang= 4.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394682634 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0096 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 0.000337086 0.000721644 0.001010281 2 6 -0.000135093 0.000064771 0.000150627 3 1 -0.000046008 -0.000059119 0.000115348 4 1 0.000030665 -0.000027098 -0.000092023 5 1 0.000071641 -0.000081109 0.000012257 6 6 0.000075475 0.000037089 -0.000102673 7 1 0.000086880 0.000087762 -0.000008624 8 1 0.000139018 -0.000034436 0.000008727 9 1 -0.000059703 -0.000077443 -0.000019024 10 6 0.000927440 -0.001725496 0.000115816 11 1 -0.000587535 0.000253598 0.000091213 12 1 -0.000510976 0.000209027 -0.000376674 13 6 -0.000443630 0.000251191 -0.000304991 14 1 0.000158579 -0.000063661 0.000059479 15 1 0.000158998 0.000032584 0.000068625 16 1 -0.000032653 0.000013545 -0.000093126 17 8 -0.000120008 0.000312474 -0.000493585 18 1 -0.000050176 0.000084677 -0.000141652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725496 RMS 0.000368481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209312 RMS 0.000223098 Search for a local minimum. Step number 24 out of a maximum of 97 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 22 23 24 DE= -8.07D-05 DEPred=-8.39D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.8541D+00 4.6591D-01 Trust test= 9.63D-01 RLast= 1.55D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 0 0 -1 1 0 -1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00387 0.00522 0.00680 0.00772 0.00811 Eigenvalues --- 0.05004 0.05108 0.05394 0.05554 0.05985 Eigenvalues --- 0.06123 0.06147 0.06170 0.06181 0.06233 Eigenvalues --- 0.06903 0.10729 0.13850 0.14490 0.15150 Eigenvalues --- 0.15731 0.15851 0.15905 0.15976 0.16006 Eigenvalues --- 0.16042 0.16106 0.16178 0.16300 0.16745 Eigenvalues --- 0.24147 0.28483 0.35204 0.35697 0.35926 Eigenvalues --- 0.37156 0.37204 0.37224 0.37227 0.37233 Eigenvalues --- 0.37254 0.37261 0.37326 0.37582 0.42062 Eigenvalues --- 0.51677 0.56237 0.64495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-9.69855235D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80504 0.10858 0.08638 Iteration 1 RMS(Cart)= 0.00837014 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00004665 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84110 0.00019 0.00034 0.00014 0.00048 2.84158 R2 2.85081 0.00023 0.00045 -0.00045 0.00000 2.85081 R3 2.94025 -0.00121 0.00108 -0.00607 -0.00499 2.93526 R4 2.84068 0.00039 -0.00055 0.00210 0.00155 2.84223 R5 2.06072 0.00009 0.00015 -0.00011 0.00003 2.06075 R6 2.06163 -0.00008 0.00004 -0.00027 -0.00023 2.06140 R7 2.06011 0.00001 0.00009 -0.00014 -0.00005 2.06006 R8 2.06013 -0.00007 -0.00006 -0.00002 -0.00008 2.06005 R9 2.05705 0.00006 -0.00002 0.00010 0.00008 2.05713 R10 2.06076 0.00001 0.00027 -0.00050 -0.00023 2.06054 R11 2.06569 0.00062 0.00009 0.00111 0.00121 2.06690 R12 2.06709 -0.00059 -0.00018 -0.00089 -0.00107 2.06602 R13 2.59419 0.00036 0.00042 0.00055 0.00097 2.59516 R14 2.06247 -0.00013 -0.00006 -0.00017 -0.00024 2.06224 R15 2.05781 0.00010 0.00033 -0.00032 0.00001 2.05781 R16 2.05983 0.00007 0.00031 -0.00035 -0.00004 2.05979 R17 1.82677 0.00010 0.00009 0.00005 0.00014 1.82692 A1 1.92185 0.00002 -0.00026 0.00105 0.00079 1.92264 A2 1.89136 0.00004 -0.00022 0.00064 0.00042 1.89178 A3 1.92218 0.00004 0.00054 -0.00041 0.00013 1.92231 A4 1.89860 -0.00003 -0.00023 -0.00010 -0.00033 1.89827 A5 1.91331 0.00003 0.00028 -0.00044 -0.00015 1.91316 A6 1.91627 -0.00009 -0.00013 -0.00074 -0.00087 1.91540 A7 1.90414 0.00013 0.00022 0.00084 0.00106 1.90520 A8 1.90739 -0.00004 -0.00028 0.00040 0.00011 1.90750 A9 1.90016 0.00000 0.00020 -0.00043 -0.00023 1.89994 A10 1.92151 -0.00004 -0.00017 -0.00004 -0.00021 1.92130 A11 1.91524 -0.00006 0.00006 -0.00080 -0.00074 1.91450 A12 1.91518 0.00001 -0.00002 0.00004 0.00002 1.91520 A13 1.89677 0.00006 -0.00015 0.00072 0.00057 1.89734 A14 1.89323 0.00015 0.00091 -0.00024 0.00067 1.89389 A15 1.89910 -0.00005 -0.00017 0.00003 -0.00015 1.89896 A16 1.93357 -0.00009 0.00044 -0.00157 -0.00113 1.93244 A17 1.92084 -0.00003 -0.00047 0.00045 -0.00001 1.92083 A18 1.91963 -0.00004 -0.00054 0.00063 0.00008 1.91971 A19 1.84986 0.00000 -0.00104 -0.00097 -0.00201 1.84785 A20 1.83069 0.00010 -0.00090 0.00289 0.00199 1.83268 A21 1.93138 -0.00082 -0.00064 -0.00140 -0.00204 1.92934 A22 1.92569 -0.00002 0.00252 -0.00184 0.00068 1.92637 A23 2.00266 0.00016 -0.00086 -0.00066 -0.00151 2.00115 A24 1.91496 0.00054 0.00081 0.00217 0.00299 1.91795 A25 1.90488 -0.00016 -0.00009 -0.00091 -0.00101 1.90387 A26 1.89821 -0.00022 -0.00039 -0.00050 -0.00089 1.89731 A27 1.90029 0.00018 0.00118 -0.00112 0.00006 1.90035 A28 1.92973 0.00011 -0.00006 0.00044 0.00038 1.93010 A29 1.91394 0.00005 -0.00020 0.00110 0.00090 1.91484 A30 1.91644 0.00004 -0.00041 0.00094 0.00053 1.91697 A31 1.94529 0.00006 0.00015 0.00147 0.00162 1.94691 D1 1.03177 0.00002 -0.00227 0.01214 0.00987 1.04164 D2 3.13353 0.00003 -0.00251 0.01284 0.01033 -3.13933 D3 -1.05802 0.00002 -0.00259 0.01288 0.01029 -1.04773 D4 -1.04296 0.00003 -0.00171 0.01127 0.00956 -1.03340 D5 1.05880 0.00004 -0.00195 0.01197 0.01002 1.06882 D6 -3.13274 0.00003 -0.00203 0.01200 0.00997 -3.12277 D7 -3.13937 0.00009 -0.00173 0.01202 0.01028 -3.12909 D8 -1.03762 0.00010 -0.00198 0.01272 0.01074 -1.02688 D9 1.05402 0.00009 -0.00206 0.01275 0.01069 1.06472 D10 1.09891 0.00005 -0.00250 0.01366 0.01116 1.11007 D11 -3.08075 0.00007 -0.00152 0.01204 0.01052 -3.07023 D12 -0.99268 0.00008 -0.00175 0.01267 0.01092 -0.98176 D13 -3.11398 0.00009 -0.00306 0.01499 0.01193 -3.10205 D14 -1.01046 0.00011 -0.00208 0.01337 0.01130 -0.99916 D15 1.07761 0.00012 -0.00230 0.01400 0.01170 1.08931 D16 -1.01843 -0.00003 -0.00319 0.01377 0.01059 -1.00784 D17 1.08510 -0.00001 -0.00220 0.01215 0.00995 1.09505 D18 -3.11002 0.00000 -0.00243 0.01278 0.01035 -3.09967 D19 -1.00283 -0.00007 -0.00169 0.01061 0.00892 -0.99391 D20 1.03500 -0.00004 0.00028 0.00941 0.00970 1.04470 D21 3.09894 0.00024 0.00042 0.01292 0.01334 3.11228 D22 -3.09219 -0.00009 -0.00111 0.00903 0.00792 -3.08427 D23 -1.05436 -0.00006 0.00086 0.00783 0.00869 -1.04567 D24 1.00958 0.00022 0.00099 0.01134 0.01234 1.02191 D25 1.09728 -0.00005 -0.00124 0.01007 0.00882 1.10610 D26 3.13510 -0.00002 0.00073 0.00887 0.00960 -3.13848 D27 -1.08415 0.00026 0.00086 0.01238 0.01324 -1.07090 D28 1.01705 0.00004 0.00152 0.00102 0.00254 1.01959 D29 3.12370 -0.00005 0.00115 0.00070 0.00185 3.12555 D30 -1.07167 -0.00003 0.00111 0.00089 0.00201 -1.06967 D31 3.13419 0.00010 0.00172 0.00178 0.00350 3.13770 D32 -1.04234 0.00001 0.00135 0.00147 0.00282 -1.03953 D33 1.04547 0.00004 0.00132 0.00166 0.00297 1.04844 D34 -1.06425 0.00002 0.00153 0.00094 0.00248 -1.06177 D35 1.04240 -0.00007 0.00116 0.00063 0.00179 1.04419 D36 3.13021 -0.00004 0.00113 0.00082 0.00195 3.13216 D37 1.82154 -0.00023 -0.00608 -0.00468 -0.01077 1.81078 D38 -0.27047 0.00027 -0.00368 -0.00190 -0.00558 -0.27605 D39 -2.44978 -0.00026 -0.00706 -0.00071 -0.00777 -2.45755 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.031822 0.001800 NO RMS Displacement 0.008370 0.001200 NO Predicted change in Energy=-1.785336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.697807 -1.874361 -0.756679 2 6 0 -0.260075 -2.892392 -0.202439 3 1 0 0.257557 -3.506495 0.535212 4 1 0 -1.102599 -2.378777 0.262637 5 1 0 -0.617145 -3.521070 -1.018321 6 6 0 1.870506 -2.564487 -1.408086 7 1 0 1.507688 -3.143914 -2.257214 8 1 0 2.580186 -1.806214 -1.734272 9 1 0 2.339637 -3.224664 -0.677997 10 6 0 1.220495 -1.002805 0.417990 11 1 0 0.332214 -0.574361 0.890949 12 1 0 1.710851 -1.706369 1.096104 13 6 0 0.000983 -1.002814 -1.765135 14 1 0 -0.847487 -0.511268 -1.286185 15 1 0 0.709884 -0.265377 -2.138570 16 1 0 -0.351244 -1.626426 -2.586795 17 8 0 2.130304 -0.079177 -0.034911 18 1 0 1.742286 0.804671 -0.088632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503698 0.000000 3 H 2.127595 1.090502 0.000000 4 H 2.129531 1.090845 1.787755 0.000000 5 H 2.123489 1.090137 1.782913 1.783635 0.000000 6 C 1.508586 2.469916 2.695439 3.415430 2.693580 7 H 2.125860 2.722196 3.080899 3.707922 2.488376 8 H 2.122189 3.404906 3.665531 4.228284 3.698141 9 H 2.127232 2.663656 2.426182 3.667330 2.991026 10 C 1.553274 2.479428 2.685043 2.704478 3.432429 11 H 2.130337 2.630508 2.954578 2.389431 3.637264 12 H 2.118321 2.641479 2.380570 3.010365 3.630908 13 C 1.504041 2.465903 3.409669 2.687569 2.698412 14 H 2.127518 2.681290 3.675595 2.439575 3.030465 15 H 2.120990 3.404502 4.225939 3.676595 3.689919 16 H 2.123983 2.701136 3.694892 3.041353 2.473962 17 O 2.407422 3.695424 3.946990 3.978486 4.512449 18 H 2.952023 4.206029 4.602147 4.283819 5.014307 6 7 8 9 10 6 C 0.000000 7 H 1.090133 0.000000 8 H 1.088587 1.792530 0.000000 9 H 1.090389 1.786781 1.784820 0.000000 10 C 2.489161 3.438538 2.669543 2.718515 0.000000 11 H 3.407713 4.230280 3.669145 3.676335 1.093754 12 H 2.651947 3.654114 2.962556 2.418269 1.093293 13 C 2.461996 2.663946 2.701609 3.404084 2.500649 14 H 3.408528 3.663410 3.691425 4.229678 2.724404 15 H 2.677043 2.989405 2.456760 3.680591 2.709340 16 H 2.684303 2.422193 3.058170 3.665885 3.447898 17 O 2.851293 3.836521 2.464322 3.217370 1.373302 18 H 3.620584 4.510999 3.197957 4.115789 1.948307 11 12 13 14 15 11 H 0.000000 12 H 1.795597 0.000000 13 C 2.710732 3.406659 0.000000 14 H 2.477013 3.694410 1.091289 0.000000 15 H 3.068565 3.679879 1.088948 1.792325 0.000000 16 H 3.697115 4.221655 1.089992 1.783654 1.783074 17 O 2.082198 2.025559 2.894959 3.258777 2.545122 18 H 2.202184 2.776673 3.018244 3.142094 2.532410 16 17 18 16 H 0.000000 17 O 3.881259 0.000000 18 H 4.066192 0.966763 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.400324 0.009699 0.002470 2 6 0 1.571108 -0.587417 -0.728163 3 1 0 1.545762 -1.672133 -0.618880 4 1 0 1.514159 -0.315805 -1.783117 5 1 0 2.492548 -0.196159 -0.296579 6 6 0 0.461537 -0.351642 1.465862 7 1 0 1.357487 0.093583 1.898804 8 1 0 -0.433094 0.030892 1.954047 9 1 0 0.501390 -1.437366 1.558396 10 6 0 -0.905104 -0.575574 -0.602487 11 1 0 -0.872473 -0.339051 -1.669862 12 1 0 -0.828710 -1.655400 -0.449419 13 6 0 0.404052 1.506118 -0.148711 14 1 0 0.363613 1.757630 -1.209851 15 1 0 -0.460497 1.912161 0.374254 16 1 0 1.320484 1.902538 0.288422 17 8 0 -2.004503 -0.086474 0.059375 18 1 0 -2.456480 0.594092 -0.457518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5537986 2.6807280 2.6740493 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9265286153 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 -0.032060 -0.000424 -0.002667 Ang= -3.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394699297 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0096 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 0.000037805 0.000216175 0.000354408 2 6 -0.000115883 -0.000051416 -0.000103228 3 1 0.000077311 0.000010463 0.000101996 4 1 0.000018690 0.000032135 -0.000057141 5 1 0.000031309 -0.000069127 -0.000015552 6 6 0.000071013 -0.000112419 -0.000263162 7 1 0.000028930 0.000010299 0.000030358 8 1 0.000050717 0.000074551 0.000045151 9 1 -0.000013262 -0.000126207 0.000040268 10 6 0.000009291 -0.000181416 -0.000110110 11 1 -0.000137500 0.000102714 0.000246782 12 1 -0.000111742 0.000214150 -0.000191754 13 6 -0.000202233 -0.000008330 -0.000100417 14 1 0.000046325 -0.000006306 0.000007368 15 1 0.000073226 -0.000035179 0.000008805 16 1 -0.000067502 0.000000146 -0.000039700 17 8 0.000329862 0.000006296 -0.000065788 18 1 -0.000126355 -0.000076531 0.000111718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354408 RMS 0.000120838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319809 RMS 0.000079414 Search for a local minimum. Step number 25 out of a maximum of 97 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 22 23 24 25 DE= -1.67D-05 DEPred=-1.79D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 2.8541D+00 1.7321D-01 Trust test= 9.33D-01 RLast= 5.77D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 0 0 -1 1 0 -1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00297 0.00490 0.00611 0.00772 0.00814 Eigenvalues --- 0.04987 0.05116 0.05431 0.05642 0.06115 Eigenvalues --- 0.06151 0.06164 0.06184 0.06229 0.06265 Eigenvalues --- 0.07474 0.10730 0.13869 0.14684 0.15254 Eigenvalues --- 0.15646 0.15853 0.15915 0.15987 0.16018 Eigenvalues --- 0.16050 0.16126 0.16245 0.16352 0.17505 Eigenvalues --- 0.24958 0.30639 0.35045 0.35723 0.35865 Eigenvalues --- 0.37158 0.37205 0.37225 0.37228 0.37237 Eigenvalues --- 0.37256 0.37296 0.37348 0.37534 0.41946 Eigenvalues --- 0.51413 0.56262 0.63292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-1.47344644D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24736 -0.12124 -0.06243 -0.06369 Iteration 1 RMS(Cart)= 0.00598769 RMS(Int)= 0.00002731 Iteration 2 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84158 0.00002 -0.00016 0.00020 0.00005 2.84162 R2 2.85081 0.00024 -0.00030 0.00085 0.00055 2.85137 R3 2.93526 0.00002 -0.00187 -0.00025 -0.00213 2.93314 R4 2.84223 0.00012 0.00073 0.00039 0.00112 2.84335 R5 2.06075 0.00010 -0.00009 0.00036 0.00028 2.06103 R6 2.06140 -0.00002 -0.00008 -0.00008 -0.00017 2.06123 R7 2.06006 0.00004 -0.00007 0.00016 0.00008 2.06014 R8 2.06005 -0.00004 0.00002 -0.00014 -0.00012 2.05994 R9 2.05713 0.00007 0.00005 0.00022 0.00027 2.05740 R10 2.06054 0.00010 -0.00024 0.00038 0.00014 2.06067 R11 2.06690 0.00026 0.00015 0.00078 0.00094 2.06783 R12 2.06602 -0.00031 -0.00007 -0.00070 -0.00077 2.06526 R13 2.59516 0.00007 -0.00007 0.00065 0.00057 2.59574 R14 2.06224 -0.00004 -0.00001 -0.00016 -0.00017 2.06207 R15 2.05781 0.00002 -0.00024 0.00018 -0.00006 2.05776 R16 2.05979 0.00005 -0.00022 0.00028 0.00006 2.05984 R17 1.82692 -0.00003 -0.00006 0.00013 0.00007 1.82699 A1 1.92264 -0.00002 0.00039 -0.00050 -0.00011 1.92253 A2 1.89178 0.00001 0.00025 0.00023 0.00048 1.89226 A3 1.92231 -0.00002 -0.00031 0.00006 -0.00025 1.92206 A4 1.89827 -0.00001 0.00002 -0.00027 -0.00025 1.89802 A5 1.91316 0.00000 -0.00022 -0.00009 -0.00031 1.91285 A6 1.91540 0.00004 -0.00013 0.00058 0.00045 1.91585 A7 1.90520 -0.00008 0.00008 -0.00035 -0.00027 1.90492 A8 1.90750 -0.00006 0.00023 -0.00055 -0.00032 1.90718 A9 1.89994 0.00004 -0.00019 0.00045 0.00026 1.90019 A10 1.92130 0.00005 0.00007 0.00003 0.00010 1.92141 A11 1.91450 0.00002 -0.00022 0.00006 -0.00016 1.91434 A12 1.91520 0.00003 0.00003 0.00036 0.00039 1.91559 A13 1.89734 0.00004 0.00027 0.00021 0.00048 1.89783 A14 1.89389 -0.00005 -0.00051 0.00004 -0.00046 1.89343 A15 1.89896 -0.00001 0.00007 -0.00019 -0.00011 1.89884 A16 1.93244 0.00003 -0.00057 0.00044 -0.00014 1.93231 A17 1.92083 -0.00004 0.00032 -0.00065 -0.00034 1.92049 A18 1.91971 0.00003 0.00042 0.00014 0.00056 1.92027 A19 1.84785 0.00014 0.00033 0.00098 0.00130 1.84915 A20 1.83268 -0.00007 0.00100 -0.00074 0.00026 1.83294 A21 1.92934 0.00010 -0.00013 -0.00006 -0.00020 1.92914 A22 1.92637 -0.00004 -0.00166 0.00072 -0.00094 1.92543 A23 2.00115 -0.00006 0.00031 -0.00018 0.00012 2.00127 A24 1.91795 -0.00007 0.00023 -0.00071 -0.00048 1.91748 A25 1.90387 -0.00002 -0.00017 -0.00036 -0.00053 1.90334 A26 1.89731 -0.00011 0.00007 -0.00119 -0.00112 1.89619 A27 1.90035 0.00009 -0.00082 0.00112 0.00030 1.90065 A28 1.93010 0.00005 0.00015 0.00025 0.00040 1.93050 A29 1.91484 -0.00002 0.00034 0.00004 0.00039 1.91523 A30 1.91697 0.00001 0.00040 0.00014 0.00054 1.91751 A31 1.94691 -0.00032 0.00023 -0.00223 -0.00200 1.94490 D1 1.04164 0.00005 0.00402 0.00698 0.01100 1.05264 D2 -3.13933 0.00003 0.00429 0.00647 0.01076 -3.12856 D3 -1.04773 0.00005 0.00436 0.00684 0.01120 -1.03653 D4 -1.03340 0.00007 0.00361 0.00746 0.01107 -1.02232 D5 1.06882 0.00004 0.00389 0.00695 0.01084 1.07965 D6 -3.12277 0.00006 0.00395 0.00733 0.01127 -3.11150 D7 -3.12909 0.00002 0.00380 0.00658 0.01038 -3.11872 D8 -1.02688 0.00000 0.00408 0.00607 0.01014 -1.01674 D9 1.06472 0.00002 0.00414 0.00644 0.01058 1.07530 D10 1.11007 0.00000 0.00458 0.00540 0.00999 1.12006 D11 -3.07023 0.00003 0.00375 0.00608 0.00984 -3.06039 D12 -0.98176 0.00003 0.00400 0.00617 0.01018 -0.97158 D13 -3.10205 0.00000 0.00513 0.00523 0.01036 -3.09169 D14 -0.99916 0.00002 0.00430 0.00591 0.01021 -0.98895 D15 1.08931 0.00003 0.00455 0.00600 0.01055 1.09986 D16 -1.00784 0.00004 0.00486 0.00571 0.01057 -0.99727 D17 1.09505 0.00007 0.00403 0.00639 0.01041 1.10546 D18 -3.09967 0.00007 0.00428 0.00648 0.01075 -3.08891 D19 -0.99391 0.00003 0.00431 0.00044 0.00475 -0.98916 D20 1.04470 0.00001 0.00304 0.00135 0.00438 1.04908 D21 3.11228 -0.00006 0.00381 0.00006 0.00387 3.11615 D22 -3.08427 0.00005 0.00367 0.00107 0.00474 -3.07953 D23 -1.04567 0.00003 0.00240 0.00197 0.00438 -1.04129 D24 1.02191 -0.00003 0.00318 0.00069 0.00386 1.02578 D25 1.10610 0.00003 0.00400 0.00100 0.00501 1.11110 D26 -3.13848 0.00002 0.00273 0.00191 0.00464 -3.13384 D27 -1.07090 -0.00005 0.00351 0.00062 0.00413 -1.06678 D28 1.01959 0.00006 -0.00029 0.00477 0.00448 1.02407 D29 3.12555 0.00004 -0.00017 0.00414 0.00397 3.12952 D30 -1.06967 0.00004 -0.00012 0.00427 0.00415 -1.06552 D31 3.13770 0.00001 -0.00014 0.00412 0.00398 -3.14150 D32 -1.03953 -0.00001 -0.00002 0.00350 0.00348 -1.03605 D33 1.04844 0.00000 0.00003 0.00362 0.00365 1.05210 D34 -1.06177 0.00003 -0.00032 0.00409 0.00376 -1.05801 D35 1.04419 0.00001 -0.00020 0.00346 0.00326 1.04744 D36 3.13216 0.00001 -0.00015 0.00359 0.00343 3.13559 D37 1.81078 0.00013 0.00194 0.00226 0.00420 1.81497 D38 -0.27605 -0.00009 0.00141 0.00116 0.00257 -0.27348 D39 -2.45755 0.00006 0.00321 0.00091 0.00412 -2.45343 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.016426 0.001800 NO RMS Displacement 0.005987 0.001200 NO Predicted change in Energy=-4.896674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.697970 -1.874247 -0.756383 2 6 0 -0.260060 -2.891955 -0.201740 3 1 0 0.254987 -3.499006 0.543732 4 1 0 -1.107299 -2.377966 0.254055 5 1 0 -0.609221 -3.527826 -1.015527 6 6 0 1.870187 -2.565069 -1.408598 7 1 0 1.508537 -3.136198 -2.263745 8 1 0 2.584547 -1.807249 -1.725979 9 1 0 2.333001 -3.233356 -0.681756 10 6 0 1.221785 -1.003365 0.416796 11 1 0 0.334311 -0.577452 0.894676 12 1 0 1.716260 -1.705945 1.092280 13 6 0 0.000604 -1.002683 -1.765336 14 1 0 -0.844801 -0.507730 -1.284679 15 1 0 0.711355 -0.268452 -2.141472 16 1 0 -0.355704 -1.626909 -2.584809 17 8 0 2.128143 -0.076936 -0.038217 18 1 0 1.737248 0.806043 -0.085642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503722 0.000000 3 H 2.127528 1.090648 0.000000 4 H 2.129252 1.090756 1.787867 0.000000 5 H 2.123730 1.090181 1.782968 1.783843 0.000000 6 C 1.508878 2.470083 2.700500 3.415383 2.688656 7 H 2.126425 2.727536 3.095956 3.709020 2.489241 8 H 2.122211 3.404656 3.666126 4.228000 3.696659 9 H 2.127457 2.659122 2.427042 3.666483 2.975699 10 C 1.552149 2.478956 2.679372 2.709363 3.431769 11 H 2.130708 2.629130 2.943625 2.393843 3.639207 12 H 2.117261 2.643283 2.377244 3.021046 3.629044 13 C 1.504636 2.466197 3.410005 2.682683 2.703784 14 H 2.127583 2.683134 3.674282 2.436060 3.041204 15 H 2.120667 3.404258 4.225526 3.673704 3.692586 16 H 2.124746 2.699724 3.696682 3.031193 2.477984 17 O 2.406549 3.695210 3.944355 3.980985 4.511866 18 H 2.951939 4.204510 4.596374 4.283078 5.015279 6 7 8 9 10 6 C 0.000000 7 H 1.090072 0.000000 8 H 1.088730 1.792512 0.000000 9 H 1.090460 1.786580 1.785346 0.000000 10 C 2.488254 3.437515 2.663613 2.722955 0.000000 11 H 3.408021 4.231030 3.666578 3.678822 1.094249 12 H 2.648807 3.653995 2.950724 2.420859 1.092888 13 C 2.462449 2.659730 2.706592 3.404427 2.500596 14 H 3.408689 3.661368 3.693769 4.229773 2.722397 15 H 2.674779 2.978996 2.459549 3.681190 2.710234 16 H 2.686672 2.420006 3.068418 3.664890 3.447740 17 O 2.852242 3.833532 2.459843 3.227863 1.373605 18 H 3.623849 4.509735 3.199674 4.126381 1.947332 11 12 13 14 15 11 H 0.000000 12 H 1.795084 0.000000 13 C 2.714377 3.406468 0.000000 14 H 2.478861 3.693872 1.091201 0.000000 15 H 3.075034 3.678773 1.088917 1.792476 0.000000 16 H 3.699229 4.221406 1.090023 1.783849 1.783414 17 O 2.082940 2.025177 2.892467 3.252329 2.543156 18 H 2.200754 2.774532 3.018078 3.135389 2.536421 16 17 18 16 H 0.000000 17 O 3.880340 0.000000 18 H 4.067620 0.966799 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.399974 0.009468 0.002379 2 6 0 1.571262 -0.569413 -0.742041 3 1 0 1.541500 -1.656975 -0.665649 4 1 0 1.518564 -0.265760 -1.788352 5 1 0 2.492718 -0.195034 -0.295664 6 6 0 0.463238 -0.383710 1.457756 7 1 0 1.353178 0.061817 1.902470 8 1 0 -0.436671 -0.022094 1.952458 9 1 0 0.515694 -1.470764 1.526058 10 6 0 -0.904335 -0.564195 -0.613132 11 1 0 -0.872281 -0.309327 -1.676803 12 1 0 -0.828436 -1.646249 -0.479704 13 6 0 0.401607 1.509463 -0.115696 14 1 0 0.355599 1.783775 -1.170852 15 1 0 -0.461251 1.901782 0.420311 16 1 0 1.319649 1.897371 0.325750 17 8 0 -2.003996 -0.087214 0.057708 18 1 0 -2.456746 0.600022 -0.449663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534608 2.6813547 2.6747729 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9380179301 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.011015 -0.000209 -0.000545 Ang= -1.26 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394705188 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0096 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 -0.000188915 0.000029589 -0.000149477 2 6 -0.000021280 -0.000101907 -0.000034145 3 1 0.000024858 0.000028660 0.000037369 4 1 -0.000024534 0.000018540 -0.000009894 5 1 0.000020191 -0.000005137 -0.000009880 6 6 0.000133907 -0.000041113 -0.000170520 7 1 -0.000031424 -0.000004981 0.000027558 8 1 -0.000001656 0.000008079 0.000035432 9 1 0.000001669 -0.000050021 0.000032514 10 6 -0.000081544 0.000063387 0.000162260 11 1 0.000081418 0.000010629 0.000011295 12 1 -0.000017301 -0.000016297 -0.000017767 13 6 0.000057425 -0.000089043 0.000088161 14 1 -0.000000297 0.000034610 -0.000008126 15 1 0.000005996 0.000014234 -0.000044158 16 1 -0.000040546 -0.000013737 0.000020956 17 8 0.000041963 0.000147094 0.000015844 18 1 0.000040071 -0.000032585 0.000012577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188915 RMS 0.000064782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257541 RMS 0.000046132 Search for a local minimum. Step number 26 out of a maximum of 97 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 22 23 24 25 26 DE= -5.89D-06 DEPred=-4.90D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 2.8541D+00 1.4632D-01 Trust test= 1.20D+00 RLast= 4.88D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 0 0 -1 1 0 -1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 Eigenvalues --- 0.00209 0.00506 0.00603 0.00774 0.00820 Eigenvalues --- 0.04988 0.05176 0.05434 0.05643 0.06119 Eigenvalues --- 0.06159 0.06186 0.06206 0.06236 0.06237 Eigenvalues --- 0.07418 0.10837 0.13868 0.14648 0.15224 Eigenvalues --- 0.15823 0.15889 0.15946 0.15989 0.16018 Eigenvalues --- 0.16094 0.16212 0.16331 0.16539 0.17573 Eigenvalues --- 0.25649 0.32165 0.35227 0.35705 0.35899 Eigenvalues --- 0.37187 0.37209 0.37226 0.37229 0.37251 Eigenvalues --- 0.37272 0.37304 0.37354 0.37616 0.41700 Eigenvalues --- 0.52388 0.56361 0.64154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.02033073D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36391 -0.40786 0.01324 0.02381 0.00690 Iteration 1 RMS(Cart)= 0.00341535 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84162 0.00003 0.00000 0.00014 0.00013 2.84176 R2 2.85137 0.00015 0.00027 0.00031 0.00057 2.85194 R3 2.93314 0.00026 -0.00033 0.00050 0.00016 2.93330 R4 2.84335 -0.00008 0.00025 -0.00022 0.00003 2.84338 R5 2.06103 0.00002 0.00012 -0.00001 0.00011 2.06114 R6 2.06123 0.00002 -0.00005 0.00006 0.00002 2.06125 R7 2.06014 0.00000 0.00005 -0.00004 0.00000 2.06015 R8 2.05994 -0.00001 -0.00004 -0.00001 -0.00005 2.05988 R9 2.05740 -0.00001 0.00010 -0.00004 0.00006 2.05747 R10 2.06067 0.00005 0.00009 0.00005 0.00014 2.06081 R11 2.06783 -0.00006 0.00023 -0.00011 0.00012 2.06796 R12 2.06526 -0.00001 -0.00019 -0.00009 -0.00028 2.06498 R13 2.59574 0.00012 0.00020 0.00021 0.00041 2.59615 R14 2.06207 0.00001 -0.00005 0.00005 -0.00001 2.06206 R15 2.05776 0.00003 0.00001 0.00004 0.00005 2.05781 R16 2.05984 0.00001 0.00006 -0.00006 0.00000 2.05984 R17 1.82699 -0.00005 0.00000 -0.00006 -0.00006 1.82692 A1 1.92253 -0.00002 -0.00009 -0.00019 -0.00028 1.92225 A2 1.89226 -0.00001 0.00013 -0.00007 0.00006 1.89232 A3 1.92206 0.00000 -0.00001 0.00004 0.00003 1.92209 A4 1.89802 0.00001 -0.00015 0.00005 -0.00010 1.89792 A5 1.91285 0.00000 -0.00006 -0.00003 -0.00009 1.91276 A6 1.91585 0.00002 0.00018 0.00020 0.00039 1.91623 A7 1.90492 -0.00004 -0.00015 -0.00008 -0.00022 1.90470 A8 1.90718 0.00000 -0.00015 0.00013 -0.00002 1.90716 A9 1.90019 -0.00001 0.00013 -0.00023 -0.00010 1.90009 A10 1.92141 0.00002 0.00003 0.00000 0.00003 1.92144 A11 1.91434 0.00003 -0.00002 0.00013 0.00012 1.91446 A12 1.91559 0.00001 0.00015 0.00005 0.00019 1.91578 A13 1.89783 -0.00004 0.00016 -0.00036 -0.00020 1.89763 A14 1.89343 -0.00001 -0.00013 -0.00010 -0.00022 1.89321 A15 1.89884 -0.00001 -0.00007 -0.00006 -0.00012 1.89872 A16 1.93231 0.00004 0.00006 0.00024 0.00030 1.93261 A17 1.92049 0.00001 -0.00018 0.00006 -0.00012 1.92037 A18 1.92027 0.00001 0.00016 0.00020 0.00035 1.92063 A19 1.84915 0.00004 0.00053 0.00014 0.00067 1.84982 A20 1.83294 -0.00008 -0.00020 -0.00011 -0.00031 1.83264 A21 1.92914 0.00013 -0.00012 0.00037 0.00025 1.92940 A22 1.92543 0.00000 -0.00014 -0.00019 -0.00033 1.92510 A23 2.00127 -0.00007 0.00008 -0.00042 -0.00034 2.00093 A24 1.91748 -0.00002 -0.00016 0.00024 0.00008 1.91756 A25 1.90334 0.00003 -0.00015 0.00016 0.00001 1.90334 A26 1.89619 0.00004 -0.00040 0.00058 0.00018 1.89637 A27 1.90065 -0.00002 0.00024 -0.00055 -0.00032 1.90034 A28 1.93050 -0.00003 0.00013 -0.00016 -0.00002 1.93048 A29 1.91523 -0.00002 0.00006 -0.00014 -0.00008 1.91515 A30 1.91751 0.00000 0.00011 0.00011 0.00022 1.91774 A31 1.94490 0.00003 -0.00084 0.00092 0.00008 1.94498 D1 1.05264 0.00003 0.00330 0.00284 0.00615 1.05879 D2 -3.12856 0.00002 0.00316 0.00287 0.00604 -3.12253 D3 -1.03653 0.00002 0.00333 0.00287 0.00620 -1.03033 D4 -1.02232 0.00003 0.00346 0.00294 0.00640 -1.01592 D5 1.07965 0.00002 0.00332 0.00297 0.00629 1.08594 D6 -3.11150 0.00002 0.00349 0.00296 0.00645 -3.10505 D7 -3.11872 0.00001 0.00317 0.00271 0.00588 -3.11284 D8 -1.01674 0.00000 0.00303 0.00274 0.00577 -1.01097 D9 1.07530 0.00000 0.00320 0.00273 0.00593 1.08122 D10 1.12006 -0.00001 0.00293 0.00135 0.00427 1.12433 D11 -3.06039 0.00001 0.00302 0.00137 0.00439 -3.05600 D12 -0.97158 0.00002 0.00310 0.00152 0.00461 -0.96697 D13 -3.09169 -0.00002 0.00294 0.00118 0.00412 -3.08757 D14 -0.98895 0.00000 0.00303 0.00121 0.00424 -0.98472 D15 1.09986 0.00000 0.00311 0.00135 0.00446 1.10432 D16 -0.99727 0.00001 0.00303 0.00144 0.00448 -0.99280 D17 1.10546 0.00003 0.00313 0.00147 0.00459 1.11005 D18 -3.08891 0.00003 0.00320 0.00162 0.00482 -3.08410 D19 -0.98916 0.00000 0.00194 0.00050 0.00244 -0.98672 D20 1.04908 -0.00002 0.00192 0.00030 0.00222 1.05130 D21 3.11615 -0.00002 0.00156 0.00071 0.00226 3.11841 D22 -3.07953 0.00002 0.00206 0.00074 0.00280 -3.07673 D23 -1.04129 0.00001 0.00204 0.00054 0.00258 -1.03871 D24 1.02578 0.00001 0.00168 0.00095 0.00263 1.02841 D25 1.11110 0.00001 0.00211 0.00062 0.00274 1.11384 D26 -3.13384 -0.00001 0.00209 0.00042 0.00252 -3.13133 D27 -1.06678 -0.00001 0.00174 0.00083 0.00257 -1.06421 D28 1.02407 0.00002 0.00181 0.00270 0.00451 1.02858 D29 3.12952 0.00003 0.00164 0.00295 0.00460 3.13412 D30 -1.06552 0.00004 0.00169 0.00310 0.00479 -1.06073 D31 -3.14150 -0.00001 0.00166 0.00246 0.00412 -3.13738 D32 -1.03605 0.00000 0.00149 0.00272 0.00421 -1.03184 D33 1.05210 0.00001 0.00153 0.00287 0.00440 1.05650 D34 -1.05801 0.00002 0.00155 0.00263 0.00418 -1.05383 D35 1.04744 0.00003 0.00138 0.00288 0.00427 1.05171 D36 3.13559 0.00004 0.00142 0.00304 0.00446 3.14005 D37 1.81497 0.00005 0.00162 -0.00166 -0.00005 1.81493 D38 -0.27348 -0.00005 0.00096 -0.00182 -0.00086 -0.27434 D39 -2.45343 0.00002 0.00121 -0.00144 -0.00023 -2.45366 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009868 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-1.161470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.698012 -1.874102 -0.756447 2 6 0 -0.260011 -2.891898 -0.201762 3 1 0 0.253640 -3.494909 0.548024 4 1 0 -1.110130 -2.378061 0.248833 5 1 0 -0.604431 -3.531564 -1.014597 6 6 0 1.870133 -2.565400 -1.409031 7 1 0 1.508581 -3.132805 -2.266659 8 1 0 2.586613 -1.807873 -1.722427 9 1 0 2.329951 -3.237377 -0.683579 10 6 0 1.222460 -1.003582 0.416832 11 1 0 0.335488 -0.579326 0.897260 12 1 0 1.718969 -1.706263 1.090478 13 6 0 0.000628 -1.002549 -1.765419 14 1 0 -0.842033 -0.504056 -1.283612 15 1 0 0.712494 -0.271204 -2.145128 16 1 0 -0.359801 -1.627728 -2.582359 17 8 0 2.126796 -0.075002 -0.038470 18 1 0 1.734491 0.807402 -0.084278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503793 0.000000 3 H 2.127470 1.090706 0.000000 4 H 2.129305 1.090764 1.787941 0.000000 5 H 2.123718 1.090182 1.783091 1.783972 0.000000 6 C 1.509180 2.470145 2.703166 3.415491 2.685613 7 H 2.126521 2.729424 3.102972 3.708771 2.488269 8 H 2.122337 3.404527 3.666579 4.228107 3.695252 9 H 2.127688 2.656955 2.427805 3.666330 2.967611 10 C 1.552236 2.479136 2.676291 2.712636 3.431794 11 H 2.131342 2.628775 2.937565 2.397022 3.640653 12 H 2.116992 2.644235 2.375016 3.027124 3.627844 13 C 1.504651 2.466292 3.409970 2.680117 2.706611 14 H 2.127597 2.685319 3.674315 2.435602 3.048709 15 H 2.120832 3.404479 4.225623 3.673126 3.693553 16 H 2.124528 2.697281 3.696210 3.023515 2.478369 17 O 2.407006 3.695730 3.943153 3.983003 4.512232 18 H 2.952383 4.204362 4.593757 4.283691 5.016240 6 7 8 9 10 6 C 0.000000 7 H 1.090043 0.000000 8 H 1.088764 1.792703 0.000000 9 H 1.090536 1.786540 1.785655 0.000000 10 C 2.488480 3.437525 2.661621 2.725304 0.000000 11 H 3.408607 4.231641 3.666013 3.679969 1.094315 12 H 2.647360 3.653718 2.945432 2.421754 1.092739 13 C 2.462634 2.657660 2.708822 3.404495 2.501019 14 H 3.408917 3.660886 3.694335 4.229961 2.720877 15 H 2.673069 2.972758 2.460153 3.681098 2.712947 16 H 2.688593 2.419871 3.074620 3.664847 3.447935 17 O 2.854189 3.833690 2.459672 3.233892 1.373821 18 H 3.626177 4.509884 3.201454 4.132067 1.947550 11 12 13 14 15 11 H 0.000000 12 H 1.794809 0.000000 13 C 2.716819 3.406473 0.000000 14 H 2.479601 3.693282 1.091196 0.000000 15 H 3.081103 3.679882 1.088944 1.792480 0.000000 16 H 3.700043 4.221040 1.090022 1.783796 1.783576 17 O 2.082959 2.025305 2.891935 3.247832 2.544947 18 H 2.200827 2.774672 3.018019 3.129984 2.540663 16 17 18 16 H 0.000000 17 O 3.881429 0.000000 18 H 4.068945 0.966767 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.399957 0.009570 0.002151 2 6 0 1.571014 -0.569884 -0.742329 3 1 0 1.538381 -1.657637 -0.669069 4 1 0 1.520466 -0.263087 -1.787837 5 1 0 2.492641 -0.198981 -0.293407 6 6 0 0.465209 -0.381205 1.458400 7 1 0 1.353012 0.069392 1.902204 8 1 0 -0.436593 -0.023244 1.952388 9 1 0 0.523314 -1.467954 1.528178 10 6 0 -0.904631 -0.566383 -0.610846 11 1 0 -0.873344 -0.316165 -1.675710 12 1 0 -0.828516 -1.647731 -0.473103 13 6 0 0.400619 1.509390 -0.118318 14 1 0 0.348940 1.782017 -1.173645 15 1 0 -0.459387 1.902571 0.421679 16 1 0 1.321134 1.897861 0.317445 17 8 0 -2.004467 -0.086753 0.058259 18 1 0 -2.457274 0.598487 -0.451694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529020 2.6806544 2.6740106 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9129886673 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000826 -0.000359 -0.000201 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394706744 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0096 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 -0.000107536 0.000005729 -0.000161369 2 6 0.000015477 -0.000048365 -0.000003048 3 1 -0.000004145 0.000019329 0.000001679 4 1 -0.000013457 0.000006958 -0.000002553 5 1 0.000001746 -0.000000177 0.000001210 6 6 0.000059074 0.000011024 -0.000041901 7 1 -0.000016618 -0.000004491 0.000003209 8 1 -0.000010424 -0.000011936 0.000016184 9 1 -0.000000119 0.000001952 0.000003433 10 6 -0.000067822 0.000233866 0.000107379 11 1 0.000065456 -0.000036589 -0.000069736 12 1 0.000059379 -0.000055327 0.000037156 13 6 0.000085617 -0.000095061 0.000103643 14 1 -0.000008286 0.000031992 -0.000005003 15 1 -0.000007107 0.000006859 -0.000022448 16 1 -0.000033904 0.000006477 0.000000063 17 8 -0.000019662 -0.000056476 0.000026284 18 1 0.000002331 -0.000015763 0.000005820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233866 RMS 0.000056259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133176 RMS 0.000026383 Search for a local minimum. Step number 27 out of a maximum of 97 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 22 23 24 25 26 27 DE= -1.56D-06 DEPred=-1.16D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.8541D+00 8.2196D-02 Trust test= 1.34D+00 RLast= 2.74D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 -1 1 0 -1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00179 0.00500 0.00591 0.00759 0.00775 Eigenvalues --- 0.05014 0.05203 0.05427 0.05639 0.06118 Eigenvalues --- 0.06144 0.06167 0.06204 0.06237 0.06261 Eigenvalues --- 0.07446 0.10910 0.13888 0.14735 0.15256 Eigenvalues --- 0.15797 0.15869 0.15963 0.15994 0.16033 Eigenvalues --- 0.16132 0.16217 0.16357 0.16568 0.17848 Eigenvalues --- 0.24843 0.30625 0.35323 0.35552 0.35756 Eigenvalues --- 0.37147 0.37209 0.37215 0.37229 0.37245 Eigenvalues --- 0.37286 0.37326 0.37347 0.37763 0.43327 Eigenvalues --- 0.51881 0.56270 0.65167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.29095938D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35576 -0.37536 -0.01657 0.03638 -0.00022 Iteration 1 RMS(Cart)= 0.00146337 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84176 0.00001 0.00003 0.00006 0.00009 2.84185 R2 2.85194 0.00003 0.00019 0.00011 0.00030 2.85224 R3 2.93330 0.00013 0.00028 0.00029 0.00057 2.93387 R4 2.84338 -0.00010 -0.00007 -0.00027 -0.00034 2.84304 R5 2.06114 -0.00001 0.00003 -0.00003 0.00000 2.06114 R6 2.06125 0.00001 0.00002 0.00001 0.00003 2.06128 R7 2.06015 0.00000 0.00000 0.00000 0.00000 2.06014 R8 2.05988 0.00000 -0.00001 0.00001 0.00000 2.05988 R9 2.05747 -0.00002 0.00001 -0.00006 -0.00005 2.05742 R10 2.06081 0.00000 0.00006 -0.00003 0.00003 2.06084 R11 2.06796 -0.00010 -0.00002 -0.00004 -0.00005 2.06790 R12 2.06498 0.00009 -0.00005 0.00010 0.00005 2.06503 R13 2.59615 -0.00007 0.00010 -0.00024 -0.00014 2.59600 R14 2.06206 0.00002 0.00001 0.00004 0.00004 2.06211 R15 2.05781 0.00001 0.00002 0.00002 0.00004 2.05785 R16 2.05984 0.00001 0.00000 0.00004 0.00004 2.05988 R17 1.82692 -0.00001 -0.00003 0.00001 -0.00002 1.82691 A1 1.92225 0.00000 -0.00013 0.00009 -0.00004 1.92221 A2 1.89232 0.00000 0.00000 -0.00006 -0.00006 1.89226 A3 1.92209 0.00000 0.00001 0.00004 0.00005 1.92214 A4 1.89792 0.00000 -0.00002 -0.00001 -0.00003 1.89790 A5 1.91276 0.00000 -0.00002 0.00008 0.00006 1.91282 A6 1.91623 0.00000 0.00016 -0.00014 0.00002 1.91625 A7 1.90470 -0.00001 -0.00011 0.00004 -0.00007 1.90463 A8 1.90716 0.00000 0.00000 -0.00005 -0.00005 1.90711 A9 1.90009 0.00000 -0.00003 0.00005 0.00002 1.90011 A10 1.92144 0.00000 0.00002 -0.00003 -0.00002 1.92142 A11 1.91446 0.00001 0.00007 0.00002 0.00009 1.91454 A12 1.91578 0.00000 0.00006 -0.00003 0.00003 1.91581 A13 1.89763 -0.00002 -0.00010 -0.00004 -0.00015 1.89748 A14 1.89321 0.00000 -0.00009 0.00007 -0.00002 1.89319 A15 1.89872 0.00000 -0.00004 -0.00005 -0.00008 1.89864 A16 1.93261 0.00001 0.00015 0.00008 0.00023 1.93284 A17 1.92037 0.00001 -0.00004 0.00000 -0.00003 1.92033 A18 1.92063 0.00000 0.00011 -0.00007 0.00004 1.92067 A19 1.84982 -0.00003 0.00028 -0.00042 -0.00014 1.84968 A20 1.83264 0.00000 -0.00019 0.00003 -0.00016 1.83248 A21 1.92940 0.00002 0.00017 -0.00023 -0.00006 1.92933 A22 1.92510 0.00002 -0.00012 0.00048 0.00036 1.92546 A23 2.00093 0.00001 -0.00007 0.00020 0.00013 2.00106 A24 1.91756 -0.00002 -0.00007 -0.00007 -0.00015 1.91741 A25 1.90334 0.00002 0.00005 0.00005 0.00010 1.90345 A26 1.89637 0.00002 0.00012 0.00008 0.00020 1.89657 A27 1.90034 0.00002 -0.00012 0.00025 0.00012 1.90046 A28 1.93048 -0.00002 -0.00003 -0.00017 -0.00020 1.93028 A29 1.91515 -0.00002 -0.00007 -0.00013 -0.00020 1.91495 A30 1.91774 -0.00001 0.00005 -0.00007 -0.00002 1.91772 A31 1.94498 -0.00001 0.00001 -0.00025 -0.00024 1.94474 D1 1.05879 0.00001 0.00162 0.00089 0.00250 1.06129 D2 -3.12253 0.00000 0.00156 0.00084 0.00241 -3.12012 D3 -1.03033 0.00000 0.00161 0.00081 0.00242 -1.02791 D4 -1.01592 0.00001 0.00171 0.00088 0.00259 -1.01333 D5 1.08594 0.00000 0.00166 0.00084 0.00250 1.08844 D6 -3.10505 0.00000 0.00171 0.00080 0.00252 -3.10253 D7 -3.11284 0.00001 0.00152 0.00106 0.00258 -3.11026 D8 -1.01097 0.00001 0.00146 0.00102 0.00248 -1.00849 D9 1.08122 0.00001 0.00151 0.00099 0.00250 1.08372 D10 1.12433 0.00000 0.00092 0.00027 0.00119 1.12552 D11 -3.05600 0.00000 0.00099 0.00038 0.00137 -3.05463 D12 -0.96697 0.00000 0.00105 0.00031 0.00136 -0.96561 D13 -3.08757 -0.00001 0.00083 0.00024 0.00107 -3.08650 D14 -0.98472 0.00000 0.00090 0.00036 0.00126 -0.98346 D15 1.10432 0.00000 0.00096 0.00029 0.00125 1.10556 D16 -0.99280 0.00000 0.00100 0.00011 0.00111 -0.99168 D17 1.11005 0.00000 0.00107 0.00023 0.00130 1.11135 D18 -3.08410 0.00000 0.00113 0.00016 0.00129 -3.08281 D19 -0.98672 -0.00001 0.00044 -0.00057 -0.00013 -0.98685 D20 1.05130 0.00000 0.00034 -0.00020 0.00014 1.05144 D21 3.11841 -0.00002 0.00024 -0.00039 -0.00015 3.11826 D22 -3.07673 0.00000 0.00061 -0.00063 -0.00003 -3.07676 D23 -1.03871 0.00001 0.00051 -0.00027 0.00024 -1.03847 D24 1.02841 -0.00001 0.00040 -0.00046 -0.00006 1.02835 D25 1.11384 -0.00001 0.00055 -0.00064 -0.00009 1.11375 D26 -3.13133 0.00000 0.00045 -0.00027 0.00018 -3.13115 D27 -1.06421 -0.00002 0.00034 -0.00046 -0.00012 -1.06433 D28 1.02858 0.00001 0.00142 0.00153 0.00296 1.03153 D29 3.13412 0.00001 0.00149 0.00141 0.00290 3.13702 D30 -1.06073 0.00002 0.00155 0.00152 0.00307 -1.05766 D31 -3.13738 0.00001 0.00126 0.00172 0.00298 -3.13440 D32 -1.03184 0.00001 0.00132 0.00159 0.00292 -1.02892 D33 1.05650 0.00001 0.00138 0.00170 0.00309 1.05958 D34 -1.05383 0.00001 0.00132 0.00167 0.00299 -1.05084 D35 1.05171 0.00001 0.00139 0.00154 0.00293 1.05464 D36 3.14005 0.00002 0.00145 0.00165 0.00310 -3.14004 D37 1.81493 0.00000 0.00029 -0.00050 -0.00021 1.81472 D38 -0.27434 0.00001 -0.00016 0.00009 -0.00007 -0.27441 D39 -2.45366 -0.00001 0.00012 -0.00064 -0.00052 -2.45418 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005411 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-3.111201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.697977 -1.874069 -0.756566 2 6 0 -0.259893 -2.892100 -0.201914 3 1 0 0.253228 -3.493375 0.549627 4 1 0 -1.111263 -2.378449 0.246566 5 1 0 -0.602337 -3.533331 -1.014348 6 6 0 1.870293 -2.565248 -1.409293 7 1 0 1.508819 -3.131623 -2.267632 8 1 0 2.587280 -1.807703 -1.721395 9 1 0 2.329319 -3.238230 -0.684247 10 6 0 1.222467 -1.003523 0.417074 11 1 0 0.335400 -0.579457 0.897431 12 1 0 1.719209 -1.706385 1.090399 13 6 0 0.000536 -1.002547 -1.765260 14 1 0 -0.840377 -0.501814 -1.282670 15 1 0 0.712951 -0.272873 -2.147214 16 1 0 -0.362664 -1.627965 -2.580815 17 8 0 2.126736 -0.074942 -0.038129 18 1 0 1.734167 0.807333 -0.083955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503842 0.000000 3 H 2.127461 1.090706 0.000000 4 H 2.129324 1.090780 1.787943 0.000000 5 H 2.123775 1.090181 1.783145 1.784002 0.000000 6 C 1.509340 2.470282 2.704383 3.415617 2.684598 7 H 2.126553 2.730001 3.105530 3.708543 2.487784 8 H 2.122444 3.404576 3.666991 4.228220 3.694775 9 H 2.127779 2.656402 2.428517 3.666502 2.964904 10 C 1.552536 2.479366 2.675136 2.713998 3.432026 11 H 2.131476 2.628926 2.935752 2.398506 3.641377 12 H 2.117147 2.644398 2.373787 3.029075 3.627295 13 C 1.504473 2.466229 3.409806 2.678926 2.707802 14 H 2.127534 2.686719 3.674605 2.435919 3.052664 15 H 2.120838 3.404551 4.225627 3.673063 3.693772 16 H 2.124479 2.695880 3.695773 3.019555 2.478242 17 O 2.407148 3.695836 3.942229 3.983947 4.512350 18 H 2.952289 4.204283 4.592461 4.284265 5.016597 6 7 8 9 10 6 C 0.000000 7 H 1.090041 0.000000 8 H 1.088738 1.792824 0.000000 9 H 1.090552 1.786531 1.785673 0.000000 10 C 2.488831 3.437797 2.661291 2.726159 0.000000 11 H 3.408848 4.231795 3.665761 3.680557 1.094287 12 H 2.647439 3.654030 2.944486 2.422427 1.092765 13 C 2.462669 2.657115 2.709510 3.404423 2.501138 14 H 3.409036 3.661252 3.694138 4.230018 2.719589 15 H 2.671881 2.969909 2.459702 3.680525 2.714595 16 H 2.690178 2.421058 3.077837 3.665610 3.448174 17 O 2.854378 3.833510 2.459257 3.234950 1.373746 18 H 3.626203 4.509390 3.201160 4.132933 1.947323 11 12 13 14 15 11 H 0.000000 12 H 1.795030 0.000000 13 C 2.716811 3.406466 0.000000 14 H 2.478168 3.692415 1.091220 0.000000 15 H 3.083246 3.680985 1.088966 1.792395 0.000000 16 H 3.699305 4.221156 1.090043 1.783706 1.783601 17 O 2.082954 2.025157 2.892085 3.245745 2.546803 18 H 2.200649 2.774547 3.017934 3.127149 2.542983 16 17 18 16 H 0.000000 17 O 3.882556 0.000000 18 H 4.069605 0.966757 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.400009 0.009649 0.002167 2 6 0 1.570961 -0.567679 -0.744227 3 1 0 1.536652 -1.655740 -0.676516 4 1 0 1.521706 -0.255518 -1.788225 5 1 0 2.492713 -0.200338 -0.292643 6 6 0 0.465320 -0.385815 1.457313 7 1 0 1.352621 0.064270 1.902634 8 1 0 -0.437011 -0.030492 1.952180 9 1 0 0.524643 -1.472740 1.523493 10 6 0 -0.904911 -0.564390 -0.612677 11 1 0 -0.873570 -0.310705 -1.676690 12 1 0 -0.828806 -1.646159 -0.478070 13 6 0 0.400815 1.509661 -0.113593 14 1 0 0.346031 1.785726 -1.167893 15 1 0 -0.457410 1.901638 0.430145 16 1 0 1.322808 1.896587 0.320470 17 8 0 -2.004554 -0.086860 0.058090 18 1 0 -2.457116 0.600152 -0.449671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526412 2.6803727 2.6738177 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9041328454 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001613 -0.000058 0.000049 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707120 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0096 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 -0.000022850 -0.000032273 -0.000076241 2 6 0.000021987 -0.000003805 0.000002343 3 1 -0.000006066 0.000006130 -0.000006784 4 1 -0.000004729 0.000000124 -0.000001291 5 1 -0.000001603 0.000002290 0.000001639 6 6 -0.000016941 0.000011825 0.000027102 7 1 -0.000003760 0.000001992 -0.000007078 8 1 -0.000007710 -0.000001882 -0.000001523 9 1 -0.000002504 0.000009811 -0.000002170 10 6 -0.000042785 0.000108805 0.000023336 11 1 0.000061474 -0.000038144 -0.000047554 12 1 0.000025350 -0.000043470 0.000040516 13 6 0.000046996 -0.000034953 0.000044020 14 1 -0.000006072 0.000013840 -0.000002603 15 1 -0.000008142 0.000001031 -0.000007893 16 1 -0.000011095 0.000005516 0.000002009 17 8 -0.000041351 -0.000015524 0.000025191 18 1 0.000019801 0.000008687 -0.000013019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108805 RMS 0.000028685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085020 RMS 0.000015587 Search for a local minimum. Step number 28 out of a maximum of 97 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 22 23 24 25 26 27 28 DE= -3.76D-07 DEPred=-3.11D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.23D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 -1 1 0 -1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00172 0.00500 0.00532 0.00674 0.00774 Eigenvalues --- 0.05011 0.05204 0.05439 0.05660 0.06121 Eigenvalues --- 0.06144 0.06178 0.06236 0.06244 0.06271 Eigenvalues --- 0.07519 0.10566 0.13897 0.14804 0.15316 Eigenvalues --- 0.15523 0.15861 0.15954 0.15985 0.16025 Eigenvalues --- 0.16161 0.16237 0.16432 0.16663 0.18298 Eigenvalues --- 0.23845 0.29688 0.35058 0.35717 0.36315 Eigenvalues --- 0.37166 0.37210 0.37221 0.37229 0.37267 Eigenvalues --- 0.37289 0.37332 0.37413 0.37792 0.43980 Eigenvalues --- 0.52165 0.56244 0.64105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.85009745D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35009 -0.30435 -0.14539 0.10546 -0.00582 Iteration 1 RMS(Cart)= 0.00047183 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84185 -0.00001 0.00004 -0.00006 -0.00002 2.84183 R2 2.85224 -0.00004 0.00008 -0.00015 -0.00008 2.85216 R3 2.93387 0.00004 0.00039 -0.00006 0.00033 2.93419 R4 2.84304 -0.00004 -0.00022 -0.00001 -0.00023 2.84281 R5 2.06114 -0.00001 -0.00002 -0.00001 -0.00003 2.06111 R6 2.06128 0.00000 0.00003 -0.00001 0.00001 2.06129 R7 2.06014 0.00000 -0.00001 0.00001 0.00000 2.06014 R8 2.05988 0.00001 0.00001 0.00001 0.00001 2.05989 R9 2.05742 -0.00001 -0.00004 0.00001 -0.00003 2.05739 R10 2.06084 -0.00001 0.00000 -0.00002 -0.00002 2.06083 R11 2.06790 -0.00009 -0.00010 -0.00008 -0.00018 2.06772 R12 2.06503 0.00006 0.00007 0.00006 0.00013 2.06516 R13 2.59600 -0.00002 -0.00008 -0.00004 -0.00012 2.59588 R14 2.06211 0.00001 0.00003 0.00001 0.00004 2.06214 R15 2.05785 0.00000 0.00002 -0.00002 0.00001 2.05785 R16 2.05988 0.00000 0.00001 0.00000 0.00001 2.05989 R17 1.82691 0.00000 -0.00001 0.00001 0.00000 1.82690 A1 1.92221 0.00000 -0.00001 0.00000 -0.00001 1.92220 A2 1.89226 0.00000 -0.00006 0.00003 -0.00003 1.89223 A3 1.92214 0.00000 0.00004 0.00000 0.00004 1.92218 A4 1.89790 0.00000 0.00001 0.00000 0.00001 1.89790 A5 1.91282 0.00000 0.00005 0.00000 0.00005 1.91286 A6 1.91625 0.00000 -0.00003 -0.00003 -0.00005 1.91620 A7 1.90463 0.00000 0.00000 0.00000 0.00000 1.90463 A8 1.90711 0.00000 0.00001 -0.00002 -0.00001 1.90710 A9 1.90011 0.00000 -0.00002 0.00004 0.00001 1.90012 A10 1.92142 0.00000 -0.00002 0.00002 0.00001 1.92143 A11 1.91454 0.00000 0.00005 -0.00002 0.00003 1.91457 A12 1.91581 0.00000 -0.00002 -0.00001 -0.00003 1.91578 A13 1.89748 0.00000 -0.00010 0.00007 -0.00003 1.89745 A14 1.89319 -0.00001 0.00003 -0.00007 -0.00004 1.89315 A15 1.89864 0.00000 -0.00002 0.00001 -0.00002 1.89862 A16 1.93284 0.00000 0.00010 -0.00008 0.00002 1.93286 A17 1.92033 0.00001 0.00002 0.00005 0.00007 1.92040 A18 1.92067 0.00000 -0.00002 0.00003 0.00000 1.92067 A19 1.84968 -0.00002 -0.00016 -0.00002 -0.00018 1.84950 A20 1.83248 0.00000 -0.00008 0.00001 -0.00007 1.83240 A21 1.92933 0.00001 0.00000 0.00008 0.00008 1.92942 A22 1.92546 0.00000 0.00021 -0.00014 0.00006 1.92552 A23 2.00106 0.00001 0.00001 0.00007 0.00008 2.00114 A24 1.91741 0.00000 0.00002 0.00000 0.00001 1.91742 A25 1.90345 0.00001 0.00008 0.00001 0.00010 1.90354 A26 1.89657 0.00001 0.00018 -0.00004 0.00014 1.89672 A27 1.90046 0.00001 0.00000 0.00011 0.00011 1.90057 A28 1.93028 -0.00001 -0.00011 -0.00002 -0.00013 1.93015 A29 1.91495 -0.00001 -0.00011 -0.00003 -0.00014 1.91481 A30 1.91772 -0.00001 -0.00005 -0.00002 -0.00007 1.91765 A31 1.94474 0.00004 0.00013 0.00015 0.00028 1.94502 D1 1.06129 0.00000 0.00012 0.00019 0.00031 1.06160 D2 -3.12012 0.00000 0.00011 0.00021 0.00031 -3.11981 D3 -1.02791 0.00000 0.00008 0.00020 0.00027 -1.02763 D4 -1.01333 0.00000 0.00015 0.00018 0.00033 -1.01300 D5 1.08844 0.00000 0.00014 0.00019 0.00033 1.08877 D6 -3.10253 0.00000 0.00011 0.00018 0.00029 -3.10224 D7 -3.11026 0.00000 0.00020 0.00019 0.00039 -3.10987 D8 -1.00849 0.00000 0.00019 0.00020 0.00039 -1.00810 D9 1.08372 0.00000 0.00016 0.00019 0.00035 1.08407 D10 1.12552 0.00000 -0.00032 0.00022 -0.00010 1.12542 D11 -3.05463 0.00000 -0.00024 0.00012 -0.00012 -3.05475 D12 -0.96561 0.00000 -0.00026 0.00011 -0.00015 -0.96576 D13 -3.08650 0.00000 -0.00040 0.00026 -0.00014 -3.08664 D14 -0.98346 0.00000 -0.00032 0.00016 -0.00016 -0.98362 D15 1.10556 0.00000 -0.00034 0.00015 -0.00019 1.10537 D16 -0.99168 0.00000 -0.00040 0.00022 -0.00017 -0.99186 D17 1.11135 0.00000 -0.00032 0.00012 -0.00019 1.11116 D18 -3.08281 -0.00001 -0.00034 0.00012 -0.00022 -3.08303 D19 -0.98685 0.00000 -0.00035 -0.00001 -0.00036 -0.98721 D20 1.05144 -0.00001 -0.00023 -0.00017 -0.00040 1.05103 D21 3.11826 0.00000 -0.00026 -0.00013 -0.00039 3.11787 D22 -3.07676 0.00000 -0.00031 -0.00002 -0.00033 -3.07709 D23 -1.03847 -0.00001 -0.00018 -0.00019 -0.00038 -1.03884 D24 1.02835 0.00000 -0.00021 -0.00015 -0.00036 1.02799 D25 1.11375 0.00000 -0.00035 -0.00001 -0.00036 1.11339 D26 -3.13115 0.00000 -0.00023 -0.00017 -0.00040 -3.13155 D27 -1.06433 0.00000 -0.00026 -0.00013 -0.00039 -1.06472 D28 1.03153 0.00000 0.00081 0.00031 0.00112 1.03266 D29 3.13702 0.00000 0.00084 0.00027 0.00111 3.13812 D30 -1.05766 0.00000 0.00089 0.00028 0.00117 -1.05649 D31 -3.13440 0.00000 0.00085 0.00031 0.00116 -3.13324 D32 -1.02892 0.00000 0.00088 0.00026 0.00115 -1.02778 D33 1.05958 0.00001 0.00093 0.00028 0.00121 1.06079 D34 -1.05084 0.00000 0.00088 0.00029 0.00117 -1.04967 D35 1.05464 0.00000 0.00091 0.00024 0.00115 1.05579 D36 -3.14004 0.00001 0.00096 0.00026 0.00122 -3.13882 D37 1.81472 -0.00001 -0.00056 -0.00028 -0.00083 1.81389 D38 -0.27441 0.00000 -0.00035 -0.00036 -0.00071 -0.27512 D39 -2.45418 0.00000 -0.00065 -0.00022 -0.00087 -2.45505 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001994 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-6.421362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.697957 -1.874088 -0.756614 2 6 0 -0.259808 -2.892247 -0.202045 3 1 0 0.253265 -3.493279 0.549700 4 1 0 -1.111406 -2.378712 0.246150 5 1 0 -0.601944 -3.533661 -1.014463 6 6 0 1.870334 -2.565100 -1.409315 7 1 0 1.508895 -3.131552 -2.267627 8 1 0 2.587163 -1.807440 -1.721453 9 1 0 2.329484 -3.237939 -0.684228 10 6 0 1.222361 -1.003482 0.417247 11 1 0 0.335208 -0.579383 0.897200 12 1 0 1.718802 -1.706510 1.090737 13 6 0 0.000531 -1.002567 -1.765139 14 1 0 -0.839760 -0.500991 -1.282298 15 1 0 0.713094 -0.273475 -2.147936 16 1 0 -0.363719 -1.627987 -2.580234 17 8 0 2.126889 -0.075096 -0.037645 18 1 0 1.734501 0.807210 -0.084380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503831 0.000000 3 H 2.127437 1.090690 0.000000 4 H 2.129313 1.090787 1.787940 0.000000 5 H 2.123773 1.090179 1.783148 1.783985 0.000000 6 C 1.509300 2.470229 2.704472 3.415565 2.684432 7 H 2.126499 2.729873 3.105605 3.708344 2.487519 8 H 2.122370 3.404504 3.667052 4.228146 3.694600 9 H 2.127725 2.656396 2.428675 3.666551 2.964756 10 C 1.552708 2.479473 2.675030 2.714222 3.432155 11 H 2.131419 2.629016 2.935688 2.398780 3.641492 12 H 2.117289 2.644269 2.373409 3.029069 3.627149 13 C 1.504351 2.466156 3.409692 2.678705 2.707937 14 H 2.127513 2.687265 3.674875 2.436346 3.053748 15 H 2.120841 3.404555 4.225615 3.673210 3.693629 16 H 2.124456 2.695354 3.695466 3.018455 2.477899 17 O 2.407308 3.695902 3.942007 3.984186 4.512468 18 H 2.952233 4.204414 4.592421 4.284686 5.016691 6 7 8 9 10 6 C 0.000000 7 H 1.090048 0.000000 8 H 1.088725 1.792830 0.000000 9 H 1.090543 1.786572 1.785655 0.000000 10 C 2.488946 3.437925 2.661403 2.726127 0.000000 11 H 3.408768 4.231694 3.665620 3.680486 1.094192 12 H 2.647716 3.654232 2.944936 2.422542 1.092836 13 C 2.462576 2.657109 2.709316 3.404303 2.501135 14 H 3.409001 3.661543 3.693706 4.229974 2.719061 15 H 2.671387 2.969213 2.459079 3.680109 2.715221 16 H 2.690767 2.421799 3.078540 3.666078 3.448267 17 O 2.854369 3.833622 2.459284 3.234608 1.373680 18 H 3.625794 4.509025 3.200537 4.132440 1.947440 11 12 13 14 15 11 H 0.000000 12 H 1.795050 0.000000 13 C 2.716458 3.406467 0.000000 14 H 2.477278 3.691993 1.091239 0.000000 15 H 3.083704 3.681581 1.088970 1.792330 0.000000 16 H 3.698732 4.221266 1.090049 1.783640 1.783566 17 O 2.082873 2.025164 2.892375 3.245235 2.547842 18 H 2.200945 2.774876 3.017763 3.126215 2.543504 16 17 18 16 H 0.000000 17 O 3.883214 0.000000 18 H 4.069643 0.966756 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.400066 0.009687 0.002174 2 6 0 1.570939 -0.569460 -0.742912 3 1 0 1.536217 -1.657364 -0.673171 4 1 0 1.521987 -0.259228 -1.787505 5 1 0 2.492746 -0.201588 -0.291876 6 6 0 0.465210 -0.382713 1.458115 7 1 0 1.352646 0.068060 1.902485 8 1 0 -0.437023 -0.026042 1.952164 9 1 0 0.524144 -1.469508 1.526575 10 6 0 -0.905052 -0.565483 -0.611626 11 1 0 -0.873580 -0.313671 -1.675984 12 1 0 -0.828885 -1.647072 -0.475047 13 6 0 0.401084 1.509326 -0.116800 14 1 0 0.345220 1.783244 -1.171623 15 1 0 -0.456433 1.902812 0.426971 16 1 0 1.323629 1.897081 0.315364 17 8 0 -2.004654 -0.086799 0.058248 18 1 0 -2.456985 0.599839 -0.450223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527942 2.6802644 2.6736921 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9032636503 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2OH)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001048 -0.000001 0.000060 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707216 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0096 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 0.000008853 -0.000025192 -0.000016792 2 6 0.000005816 0.000012999 0.000003577 3 1 -0.000002586 -0.000001449 -0.000001649 4 1 -0.000001359 -0.000002037 0.000000584 5 1 -0.000000249 0.000000725 0.000000306 6 6 -0.000022394 0.000010898 0.000019785 7 1 0.000002879 0.000001280 -0.000004735 8 1 0.000002916 -0.000001155 -0.000004278 9 1 0.000000660 0.000001044 -0.000004056 10 6 -0.000013291 0.000034342 -0.000000312 11 1 0.000017214 -0.000011090 -0.000012619 12 1 0.000009653 -0.000006490 0.000009356 13 6 0.000003498 0.000003994 0.000004470 14 1 -0.000000733 0.000001249 0.000000614 15 1 -0.000000420 -0.000000090 -0.000000840 16 1 0.000000153 0.000000142 0.000001204 17 8 -0.000008839 -0.000020931 0.000007580 18 1 -0.000001771 0.000001760 -0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034342 RMS 0.000009732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023319 RMS 0.000004938 Search for a local minimum. Step number 29 out of a maximum of 97 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 22 23 24 25 26 27 28 29 DE= -9.64D-08 DEPred=-6.42D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.14D-03 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 0 -1 1 0 -1 1 1 1 ITU= 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00170 0.00465 0.00528 0.00690 0.00775 Eigenvalues --- 0.04979 0.05268 0.05438 0.05703 0.06124 Eigenvalues --- 0.06157 0.06182 0.06239 0.06247 0.06260 Eigenvalues --- 0.07568 0.10568 0.13901 0.14608 0.15265 Eigenvalues --- 0.15512 0.15864 0.15973 0.16021 0.16044 Eigenvalues --- 0.16184 0.16265 0.16574 0.16692 0.18026 Eigenvalues --- 0.24016 0.29692 0.34831 0.35706 0.36172 Eigenvalues --- 0.37188 0.37210 0.37223 0.37230 0.37277 Eigenvalues --- 0.37291 0.37329 0.37399 0.37698 0.42807 Eigenvalues --- 0.53057 0.56294 0.60793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.68053558D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18752 -0.17931 -0.05475 0.05882 -0.01227 Iteration 1 RMS(Cart)= 0.00007517 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84183 -0.00001 -0.00001 -0.00001 -0.00002 2.84181 R2 2.85216 -0.00002 -0.00003 -0.00003 -0.00006 2.85210 R3 2.93419 0.00000 0.00003 0.00002 0.00005 2.93424 R4 2.84281 0.00000 -0.00003 0.00001 -0.00003 2.84279 R5 2.06111 0.00000 -0.00001 0.00000 0.00000 2.06110 R6 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R7 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R8 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R9 2.05739 0.00000 0.00000 0.00001 0.00001 2.05740 R10 2.06083 0.00000 -0.00001 0.00000 -0.00001 2.06082 R11 2.06772 -0.00002 -0.00003 -0.00002 -0.00005 2.06767 R12 2.06516 0.00001 0.00003 0.00001 0.00004 2.06520 R13 2.59588 -0.00002 -0.00004 -0.00002 -0.00006 2.59582 R14 2.06214 0.00000 0.00001 0.00000 0.00001 2.06215 R15 2.05785 0.00000 0.00000 0.00000 0.00000 2.05786 R16 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R17 1.82690 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92220 0.00000 0.00001 0.00003 0.00004 1.92223 A2 1.89223 0.00000 0.00000 -0.00002 -0.00002 1.89221 A3 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A4 1.89790 0.00000 0.00000 0.00001 0.00001 1.89791 A5 1.91286 0.00000 0.00001 0.00000 0.00001 1.91287 A6 1.91620 0.00000 -0.00002 -0.00002 -0.00004 1.91616 A7 1.90463 0.00000 0.00001 0.00001 0.00002 1.90465 A8 1.90710 0.00000 -0.00001 0.00003 0.00003 1.90713 A9 1.90012 0.00000 0.00001 -0.00002 -0.00001 1.90011 A10 1.92143 0.00000 0.00000 0.00000 0.00000 1.92142 A11 1.91457 0.00000 0.00000 -0.00001 -0.00002 1.91456 A12 1.91578 0.00000 -0.00001 0.00000 -0.00001 1.91576 A13 1.89745 0.00000 0.00001 0.00002 0.00002 1.89747 A14 1.89315 0.00000 0.00000 0.00003 0.00003 1.89318 A15 1.89862 0.00000 0.00000 0.00003 0.00003 1.89865 A16 1.93286 -0.00001 -0.00001 -0.00004 -0.00005 1.93281 A17 1.92040 0.00000 0.00001 -0.00002 0.00000 1.92040 A18 1.92067 0.00000 -0.00001 -0.00002 -0.00003 1.92064 A19 1.84950 0.00000 -0.00005 0.00000 -0.00005 1.84945 A20 1.83240 0.00001 0.00000 0.00002 0.00002 1.83243 A21 1.92942 -0.00001 0.00000 0.00001 0.00001 1.92942 A22 1.92552 0.00000 0.00002 0.00000 0.00002 1.92554 A23 2.00114 0.00001 0.00003 -0.00001 0.00003 2.00117 A24 1.91742 0.00000 -0.00001 -0.00002 -0.00003 1.91739 A25 1.90354 0.00000 0.00001 0.00000 0.00002 1.90356 A26 1.89672 0.00000 0.00001 0.00002 0.00003 1.89675 A27 1.90057 0.00000 0.00004 -0.00005 -0.00001 1.90056 A28 1.93015 0.00000 -0.00002 0.00001 -0.00001 1.93014 A29 1.91481 0.00000 -0.00002 0.00001 -0.00001 1.91480 A30 1.91765 0.00000 -0.00002 0.00000 -0.00002 1.91764 A31 1.94502 0.00000 0.00002 -0.00001 0.00001 1.94503 D1 1.06160 0.00000 -0.00007 0.00003 -0.00004 1.06156 D2 -3.11981 0.00000 -0.00007 0.00005 -0.00002 -3.11982 D3 -1.02763 0.00000 -0.00008 0.00005 -0.00003 -1.02766 D4 -1.01300 0.00000 -0.00008 0.00001 -0.00007 -1.01307 D5 1.08877 0.00000 -0.00008 0.00004 -0.00004 1.08873 D6 -3.10224 0.00000 -0.00009 0.00004 -0.00005 -3.10229 D7 -3.10987 0.00000 -0.00005 0.00005 0.00000 -3.10988 D8 -1.00810 0.00000 -0.00005 0.00007 0.00002 -1.00808 D9 1.08407 0.00000 -0.00006 0.00007 0.00001 1.08409 D10 1.12542 0.00000 -0.00009 0.00012 0.00004 1.12546 D11 -3.05475 0.00000 -0.00009 0.00010 0.00001 -3.05475 D12 -0.96576 0.00000 -0.00011 0.00012 0.00001 -0.96575 D13 -3.08664 0.00000 -0.00008 0.00013 0.00005 -3.08659 D14 -0.98362 0.00000 -0.00009 0.00010 0.00001 -0.98361 D15 1.10537 0.00000 -0.00010 0.00012 0.00002 1.10539 D16 -0.99186 0.00000 -0.00010 0.00011 0.00000 -0.99185 D17 1.11116 0.00000 -0.00011 0.00008 -0.00003 1.11113 D18 -3.08303 0.00000 -0.00012 0.00010 -0.00003 -3.08306 D19 -0.98721 0.00000 -0.00012 0.00010 -0.00003 -0.98724 D20 1.05103 0.00000 -0.00012 0.00011 -0.00002 1.05102 D21 3.11787 0.00000 -0.00013 0.00010 -0.00003 3.11784 D22 -3.07709 0.00000 -0.00013 0.00007 -0.00007 -3.07716 D23 -1.03884 0.00000 -0.00013 0.00008 -0.00006 -1.03890 D24 1.02799 0.00000 -0.00014 0.00007 -0.00007 1.02791 D25 1.11339 0.00000 -0.00013 0.00007 -0.00006 1.11333 D26 -3.13155 0.00000 -0.00013 0.00009 -0.00005 -3.13160 D27 -1.06472 0.00000 -0.00014 0.00008 -0.00006 -1.06478 D28 1.03266 0.00000 0.00008 0.00001 0.00009 1.03275 D29 3.13812 0.00000 0.00007 0.00004 0.00011 3.13823 D30 -1.05649 0.00000 0.00007 0.00003 0.00010 -1.05639 D31 -3.13324 0.00000 0.00010 0.00005 0.00015 -3.13309 D32 -1.02778 0.00000 0.00009 0.00008 0.00017 -1.02761 D33 1.06079 0.00000 0.00009 0.00007 0.00016 1.06095 D34 -1.04967 0.00000 0.00010 0.00004 0.00014 -1.04953 D35 1.05579 0.00000 0.00008 0.00008 0.00016 1.05595 D36 -3.13882 0.00000 0.00009 0.00006 0.00015 -3.13867 D37 1.81389 0.00000 -0.00010 -0.00017 -0.00028 1.81361 D38 -0.27512 0.00000 -0.00006 -0.00017 -0.00024 -0.27536 D39 -2.45505 0.00000 -0.00011 -0.00015 -0.00026 -2.45531 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-4.377078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5038 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5527 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.09 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0905 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0942 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0928 -DE/DX = 0.0 ! ! R13 R(10,17) 1.3737 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0912 -DE/DX = 0.0 ! ! R15 R(13,15) 1.089 -DE/DX = 0.0 ! ! R16 R(13,16) 1.09 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1337 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.4166 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.1328 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.7419 -DE/DX = 0.0 ! ! A5 A(6,1,13) 109.599 -DE/DX = 0.0 ! ! A6 A(10,1,13) 109.7901 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.127 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.269 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.869 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0897 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.6969 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.7661 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.7157 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.4696 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.7829 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.7447 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0308 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0461 -DE/DX = 0.0 ! ! A19 A(1,10,11) 105.9683 -DE/DX = 0.0 ! ! A20 A(1,10,12) 104.9888 -DE/DX = 0.0 ! ! A21 A(1,10,17) 110.5474 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3242 -DE/DX = 0.0 ! ! A23 A(11,10,17) 114.6568 -DE/DX = 0.0 ! ! A24 A(12,10,17) 109.8603 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.0651 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.6739 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.8945 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.5893 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.7104 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.8735 -DE/DX = 0.0 ! ! A31 A(10,17,18) 111.4414 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.8254 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -178.7518 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -58.8791 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.0407 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 62.382 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -177.7452 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -178.1826 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -57.7599 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 62.1128 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 64.4818 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -175.0244 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -55.3339 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -176.8512 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -56.3574 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 63.3331 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -56.8292 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) 63.6647 -DE/DX = 0.0 ! ! D18 D(13,1,6,9) -176.6449 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -56.5629 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 60.2199 -DE/DX = 0.0 ! ! D21 D(2,1,10,17) 178.6407 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -176.3042 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.5214 -DE/DX = 0.0 ! ! D24 D(6,1,10,17) 58.8994 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) 63.7924 -DE/DX = 0.0 ! ! D26 D(13,1,10,12) -179.4248 -DE/DX = 0.0 ! ! D27 D(13,1,10,17) -61.004 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 59.167 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 179.8012 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -60.5325 -DE/DX = 0.0 ! ! D31 D(6,1,13,14) -179.5215 -DE/DX = 0.0 ! ! D32 D(6,1,13,15) -58.8873 -DE/DX = 0.0 ! ! D33 D(6,1,13,16) 60.7791 -DE/DX = 0.0 ! ! D34 D(10,1,13,14) -60.1418 -DE/DX = 0.0 ! ! D35 D(10,1,13,15) 60.4924 -DE/DX = 0.0 ! ! D36 D(10,1,13,16) -179.8412 -DE/DX = 0.0 ! ! D37 D(1,10,17,18) 103.9282 -DE/DX = 0.0 ! ! D38 D(11,10,17,18) -15.7634 -DE/DX = 0.0 ! ! D39 D(12,10,17,18) -140.6639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.697957 -1.874088 -0.756614 2 6 0 -0.259808 -2.892247 -0.202045 3 1 0 0.253265 -3.493279 0.549700 4 1 0 -1.111406 -2.378712 0.246150 5 1 0 -0.601944 -3.533661 -1.014463 6 6 0 1.870334 -2.565100 -1.409315 7 1 0 1.508895 -3.131552 -2.267627 8 1 0 2.587163 -1.807440 -1.721453 9 1 0 2.329484 -3.237939 -0.684228 10 6 0 1.222361 -1.003482 0.417247 11 1 0 0.335208 -0.579383 0.897200 12 1 0 1.718802 -1.706510 1.090737 13 6 0 0.000531 -1.002567 -1.765139 14 1 0 -0.839760 -0.500991 -1.282298 15 1 0 0.713094 -0.273475 -2.147936 16 1 0 -0.363719 -1.627987 -2.580234 17 8 0 2.126889 -0.075096 -0.037645 18 1 0 1.734501 0.807210 -0.084380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503831 0.000000 3 H 2.127437 1.090690 0.000000 4 H 2.129313 1.090787 1.787940 0.000000 5 H 2.123773 1.090179 1.783148 1.783985 0.000000 6 C 1.509300 2.470229 2.704472 3.415565 2.684432 7 H 2.126499 2.729873 3.105605 3.708344 2.487519 8 H 2.122370 3.404504 3.667052 4.228146 3.694600 9 H 2.127725 2.656396 2.428675 3.666551 2.964756 10 C 1.552708 2.479473 2.675030 2.714222 3.432155 11 H 2.131419 2.629016 2.935688 2.398780 3.641492 12 H 2.117289 2.644269 2.373409 3.029069 3.627149 13 C 1.504351 2.466156 3.409692 2.678705 2.707937 14 H 2.127513 2.687265 3.674875 2.436346 3.053748 15 H 2.120841 3.404555 4.225615 3.673210 3.693629 16 H 2.124456 2.695354 3.695466 3.018455 2.477899 17 O 2.407308 3.695902 3.942007 3.984186 4.512468 18 H 2.952233 4.204414 4.592421 4.284686 5.016691 6 7 8 9 10 6 C 0.000000 7 H 1.090048 0.000000 8 H 1.088725 1.792830 0.000000 9 H 1.090543 1.786572 1.785655 0.000000 10 C 2.488946 3.437925 2.661403 2.726127 0.000000 11 H 3.408768 4.231694 3.665620 3.680486 1.094192 12 H 2.647716 3.654232 2.944936 2.422542 1.092836 13 C 2.462576 2.657109 2.709316 3.404303 2.501135 14 H 3.409001 3.661543 3.693706 4.229974 2.719061 15 H 2.671387 2.969213 2.459079 3.680109 2.715221 16 H 2.690767 2.421799 3.078540 3.666078 3.448267 17 O 2.854369 3.833622 2.459284 3.234608 1.373680 18 H 3.625794 4.509025 3.200537 4.132440 1.947440 11 12 13 14 15 11 H 0.000000 12 H 1.795050 0.000000 13 C 2.716458 3.406467 0.000000 14 H 2.477278 3.691993 1.091239 0.000000 15 H 3.083704 3.681581 1.088970 1.792330 0.000000 16 H 3.698732 4.221266 1.090049 1.783640 1.783566 17 O 2.082873 2.025164 2.892375 3.245235 2.547842 18 H 2.200945 2.774876 3.017763 3.126215 2.543504 16 17 18 16 H 0.000000 17 O 3.883214 0.000000 18 H 4.069643 0.966756 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 0.400066 0.009687 0.002174 2 6 0 1.570939 -0.569460 -0.742912 3 1 0 1.536217 -1.657364 -0.673171 4 1 0 1.521987 -0.259228 -1.787505 5 1 0 2.492746 -0.201588 -0.291876 6 6 0 0.465210 -0.382713 1.458115 7 1 0 1.352646 0.068060 1.902485 8 1 0 -0.437023 -0.026042 1.952164 9 1 0 0.524144 -1.469508 1.526575 10 6 0 -0.905052 -0.565483 -0.611626 11 1 0 -0.873580 -0.313671 -1.675984 12 1 0 -0.828885 -1.647072 -0.475047 13 6 0 0.401084 1.509326 -0.116800 14 1 0 0.345220 1.783244 -1.171623 15 1 0 -0.456433 1.902812 0.426971 16 1 0 1.323629 1.897081 0.315364 17 8 0 -2.004654 -0.086799 0.058248 18 1 0 -2.456985 0.599839 -0.450223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527942 2.6802644 2.6736921 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35128 -14.63752 -10.47074 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40421 -1.24403 -1.17540 -0.92491 -0.91949 Alpha occ. eigenvalues -- -0.90389 -0.80328 -0.73458 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66945 -0.63562 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02879 -0.02504 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00604 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29049 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42198 0.43041 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54790 0.56263 0.58442 Alpha virt. eigenvalues -- 0.59620 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89918 0.99084 1.03816 1.06081 Alpha virt. eigenvalues -- 1.19253 1.26023 1.26826 1.27806 1.30642 Alpha virt. eigenvalues -- 1.31475 1.42939 1.43193 1.55186 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62962 1.63726 1.64973 1.65624 Alpha virt. eigenvalues -- 1.68969 1.69919 1.72330 1.82401 1.82522 Alpha virt. eigenvalues -- 1.83683 1.85772 1.86327 1.87873 1.89286 Alpha virt. eigenvalues -- 1.90826 1.91287 1.91721 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05320 2.11109 2.11931 2.14375 2.20435 Alpha virt. eigenvalues -- 2.22422 2.23118 2.27105 2.39911 2.40658 Alpha virt. eigenvalues -- 2.41756 2.44844 2.45106 2.46127 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50537 2.53001 2.63702 2.66907 Alpha virt. eigenvalues -- 2.68468 2.70198 2.73456 2.74436 2.74778 Alpha virt. eigenvalues -- 2.76838 2.81844 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22186 3.22353 3.23882 Alpha virt. eigenvalues -- 3.25585 3.28286 3.31120 3.33348 3.79754 Alpha virt. eigenvalues -- 3.98778 4.31198 4.33468 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962882 0.232364 -0.029921 -0.029724 -0.027540 0.234235 2 C 0.232364 4.920458 0.389733 0.389136 0.391298 -0.043568 3 H -0.029921 0.389733 0.501424 -0.023641 -0.023139 -0.003422 4 H -0.029724 0.389136 -0.023641 0.506252 -0.023205 0.003939 5 H -0.027540 0.391298 -0.023139 -0.023205 0.496928 -0.002436 6 C 0.234235 -0.043568 -0.003422 0.003939 -0.002436 4.938280 7 H -0.029290 -0.003290 -0.000320 -0.000009 0.003098 0.391113 8 H -0.028622 0.003707 0.000017 -0.000182 0.000007 0.389124 9 H -0.030274 -0.002715 0.003255 0.000042 -0.000519 0.389070 10 C 0.165893 -0.035586 -0.002557 -0.003343 0.002799 -0.039805 11 H -0.039501 0.000323 -0.000733 0.003941 -0.000068 0.004341 12 H -0.048977 -0.000503 0.004629 -0.000398 -0.000247 -0.004804 13 C 0.225051 -0.042112 0.004072 -0.003090 -0.003453 -0.046604 14 H -0.030479 -0.003162 0.000004 0.003268 -0.000342 0.003936 15 H -0.032504 0.004100 -0.000187 0.000036 -0.000054 -0.002800 16 H -0.028515 -0.002642 0.000011 -0.000388 0.002948 -0.003365 17 O -0.062570 0.002112 0.000045 0.000026 -0.000081 -0.004473 18 H 0.000486 -0.000083 0.000004 -0.000013 0.000003 0.000025 7 8 9 10 11 12 1 N -0.029290 -0.028622 -0.030274 0.165893 -0.039501 -0.048977 2 C -0.003290 0.003707 -0.002715 -0.035586 0.000323 -0.000503 3 H -0.000320 0.000017 0.003255 -0.002557 -0.000733 0.004629 4 H -0.000009 -0.000182 0.000042 -0.003343 0.003941 -0.000398 5 H 0.003098 0.000007 -0.000519 0.002799 -0.000068 -0.000247 6 C 0.391113 0.389124 0.389070 -0.039805 0.004341 -0.004804 7 H 0.505066 -0.022297 -0.024010 0.003543 -0.000158 -0.000042 8 H -0.022297 0.473995 -0.021558 -0.005794 0.000336 -0.000241 9 H -0.024010 -0.021558 0.506173 -0.002218 -0.000023 0.003718 10 C 0.003543 -0.005794 -0.002218 4.733958 0.386349 0.402651 11 H -0.000158 0.000336 -0.000023 0.386349 0.556290 -0.033453 12 H -0.000042 -0.000241 0.003718 0.402651 -0.033453 0.530562 13 C -0.003240 -0.003005 0.003874 -0.033158 -0.005391 0.004593 14 H 0.000049 0.000014 -0.000202 -0.002091 0.003611 -0.000034 15 H -0.000538 0.003211 0.000042 -0.003738 0.000186 0.000225 16 H 0.003395 -0.000307 0.000018 0.003679 -0.000040 -0.000144 17 O 0.000073 0.011011 -0.000240 0.274748 -0.025107 -0.037690 18 H -0.000005 -0.000288 0.000003 -0.025483 -0.011227 0.005452 13 14 15 16 17 18 1 N 0.225051 -0.030479 -0.032504 -0.028515 -0.062570 0.000486 2 C -0.042112 -0.003162 0.004100 -0.002642 0.002112 -0.000083 3 H 0.004072 0.000004 -0.000187 0.000011 0.000045 0.000004 4 H -0.003090 0.003268 0.000036 -0.000388 0.000026 -0.000013 5 H -0.003453 -0.000342 -0.000054 0.002948 -0.000081 0.000003 6 C -0.046604 0.003936 -0.002800 -0.003365 -0.004473 0.000025 7 H -0.003240 0.000049 -0.000538 0.003395 0.000073 -0.000005 8 H -0.003005 0.000014 0.003211 -0.000307 0.011011 -0.000288 9 H 0.003874 -0.000202 0.000042 0.000018 -0.000240 0.000003 10 C -0.033158 -0.002091 -0.003738 0.003679 0.274748 -0.025483 11 H -0.005391 0.003611 0.000186 -0.000040 -0.025107 -0.011227 12 H 0.004593 -0.000034 0.000225 -0.000144 -0.037690 0.005452 13 C 4.942785 0.387539 0.386633 0.392159 -0.000088 0.001970 14 H 0.387539 0.514769 -0.023881 -0.023188 -0.000482 -0.000044 15 H 0.386633 -0.023881 0.498267 -0.021881 0.010589 0.000197 16 H 0.392159 -0.023188 -0.021881 0.493688 0.000204 -0.000018 17 O -0.000088 -0.000482 0.010589 0.000204 8.022627 0.297592 18 H 0.001970 -0.000044 0.000197 -0.000018 0.297592 0.377011 Mulliken charges: 1 1 N -0.402993 2 C -0.199569 3 H 0.180726 4 H 0.177351 5 H 0.184005 6 C -0.202785 7 H 0.176863 8 H 0.200873 9 H 0.175561 10 C 0.180154 11 H 0.160324 12 H 0.174703 13 C -0.208536 14 H 0.170715 15 H 0.182097 16 H 0.184387 17 O -0.488296 18 H 0.354418 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402993 2 C 0.342513 6 C 0.350513 10 C 0.515181 13 C 0.328663 17 O -0.133878 Electronic spatial extent (au): = 608.4905 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4717 Y= 0.7893 Z= -1.3310 Tot= 2.1356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4158 YY= -30.0473 ZZ= -30.4796 XY= -2.8327 XZ= 3.0398 YZ= -0.3205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2318 YY= -0.3997 ZZ= -0.8320 XY= -2.8327 XZ= 3.0398 YZ= -0.3205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8291 YYY= 1.2240 ZZZ= 0.5277 XYY= -1.6903 XXY= 7.7648 XXZ= -7.8299 XZZ= -0.7780 YZZ= -0.3552 YYZ= -0.6149 XYZ= 1.4756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2650 YYYY= -175.1746 ZZZZ= -176.0373 XXXY= -22.9348 XXXZ= 16.1950 YYYX= -1.3414 YYYZ= -0.9241 ZZZX= 1.9291 ZZZY= -3.3547 XXYY= -82.0899 XXZZ= -82.6828 YYZZ= -62.5949 XXYZ= 1.0199 YYXZ= 1.2759 ZZXY= -1.5984 N-N= 2.849032636503D+02 E-N=-1.231892694530D+03 KE= 2.866400505934D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|DG P12|21-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||[N(CH3)3(CH2OH)]+ optimisation||1,1|N,0.6979569559,-1.8 740875569,-0.7566136613|C,-0.2598082631,-2.8922471673,-0.2020454166|H, 0.2532646833,-3.4932794114,0.5496997522|H,-1.1114057594,-2.3787122036, 0.2461501597|H,-0.6019437958,-3.5336605819,-1.0144629266|C,1.870334403 4,-2.5651002482,-1.4093153784|H,1.5088948713,-3.1315515575,-2.26762707 18|H,2.5871627571,-1.8074400053,-1.7214527542|H,2.3294841362,-3.237939 4449,-0.6842278265|C,1.2223614493,-1.0034819727,0.4172468907|H,0.33520 81753,-0.5793828185,0.8972002197|H,1.7188024649,-1.7065097399,1.090736 9039|C,0.0005313111,-1.0025673765,-1.7651389069|H,-0.8397597747,-0.500 9912331,-1.2822982291|H,0.7130944731,-0.2734753164,-2.1479355715|H,-0. 3637186952,-1.6279866383,-2.5802338613|O,2.1268888313,-0.0750962038,-0 .0376446948|H,1.734500866,0.8072102761,-0.0843799572||Version=EM64W-G0 9RevD.01|State=1-A|HF=-289.3947072|RMSD=5.467e-009|RMSF=9.732e-006|Dip ole=-0.8287261,-0.125095,-0.0591012|Quadrupole=-2.7325867,3.3312365,-0 .5986498,-0.4338369,-0.3597665,0.6897793|PG=C01 [X(C4H12N1O1)]||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 22 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 14:54:30 2014.