Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4316. 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 11-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3 (CH2OH)_OPT.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.73256 0.25055 1.2574 H 0.33744 0.24884 1.25838 H -1.08762 1.25992 1.25643 H -1.09083 -0.25272 2.13106 C -0.73259 -1.92734 0. H -1.08957 -2.43185 -0.87346 H 0.33741 -1.92736 -0.00038 C -0.73256 0.25055 -1.2574 H -1.08902 -0.254 -2.13106 H -1.08942 1.25928 -1.25753 H 0.33744 0.25075 -1.25728 C -2.7859 -0.47539 0. H -3.14256 0.53342 0.0002 H -3.14257 -0.97962 -0.87375 H -3.14257 -0.97996 0.87355 N -1.2459 -0.47541 0. O -1.20885 -2.6013 1.16784 H -0.89052 -3.50698 1.16739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,16) 1.54 estimate D2E/DX2 ! ! R8 R(5,17) 1.43 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(8,16) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4713 estimate D2E/DX2 ! ! A10 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! A14 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,8,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4713 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4712 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4712 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.4712 estimate D2E/DX2 ! ! A31 A(5,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,16,12) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 179.9786 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 59.9786 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -60.0214 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 179.9786 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 59.9785 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 179.9786 estimate D2E/DX2 ! ! D18 D(17,5,16,12) -60.0214 estimate D2E/DX2 ! ! D19 D(6,5,17,18) 59.8893 estimate D2E/DX2 ! ! D20 D(7,5,17,18) -60.1107 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 179.8893 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 179.9855 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 59.9855 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.0145 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -60.0145 estimate D2E/DX2 ! ! D26 D(10,8,16,5) 179.9855 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.9855 estimate D2E/DX2 ! ! D28 D(11,8,16,1) 59.9855 estimate D2E/DX2 ! ! D29 D(11,8,16,5) -60.0145 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.9855 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 59.9888 estimate D2E/DX2 ! ! D32 D(13,12,16,5) 179.9888 estimate D2E/DX2 ! ! D33 D(13,12,16,8) -60.0112 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 179.9888 estimate D2E/DX2 ! ! D35 D(14,12,16,5) -60.0112 estimate D2E/DX2 ! ! D36 D(14,12,16,8) 59.9888 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -60.0112 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 59.9888 estimate D2E/DX2 ! ! D39 D(15,12,16,8) 179.9888 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 6 0 -0.732559 0.250546 1.257405 2 1 0 0.337439 0.248839 1.258383 3 1 0 -1.087616 1.259919 1.256428 4 1 0 -1.090828 -0.252722 2.131055 5 6 0 -0.732586 -1.927342 0.000000 6 1 0 -1.089567 -2.431849 -0.873463 7 1 0 0.337414 -1.927355 -0.000378 8 6 0 -0.732559 0.250546 -1.257405 9 1 0 -1.089024 -0.254000 -2.131056 10 1 0 -1.089422 1.259283 -1.257533 11 1 0 0.337441 0.250755 -1.257277 12 6 0 -2.785902 -0.475391 0.000000 13 1 0 -3.142556 0.533419 0.000197 14 1 0 -3.142574 -0.979619 -0.873750 15 1 0 -3.142575 -0.979960 0.873553 16 7 0 -1.245902 -0.475410 0.000000 17 8 0 -1.208849 -2.601299 1.167843 18 1 0 -0.890516 -3.506983 1.167387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732077 3.444313 2.733878 0.000000 6 H 3.444314 3.710418 4.262111 3.711567 1.070000 7 H 2.733151 2.514021 3.710659 3.063867 1.070000 8 C 2.514810 2.733878 2.732079 3.444314 2.514809 9 H 3.444314 3.711596 3.710391 4.262112 2.732859 10 H 2.733096 3.063782 2.513961 3.710618 3.444314 11 H 2.732861 2.515662 3.060705 3.711366 2.733095 12 C 2.514809 3.444313 2.733878 2.732078 2.514810 13 H 2.732887 3.711385 2.515689 3.060745 3.444314 14 H 3.444314 4.262111 3.711609 3.710377 2.733068 15 H 2.733068 3.710598 3.063741 2.513931 2.732887 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 2.892731 3.243839 3.864136 2.541165 1.430000 18 H 3.761925 3.952512 4.771806 3.399852 1.970533 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.733151 2.732804 0.000000 9 H 2.514869 3.061802 1.070000 0.000000 10 H 3.711060 3.710925 1.070000 1.747303 0.000000 11 H 3.062683 2.514748 1.070000 1.747303 1.747303 12 C 2.732804 3.444314 2.514809 2.733095 2.732860 13 H 3.710911 4.262112 2.733068 3.062558 2.514780 14 H 2.514719 3.710970 2.732887 2.514838 3.061928 15 H 3.061843 3.711015 3.444314 3.711032 3.710952 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 O 2.051796 2.051796 3.773817 4.050543 4.560789 18 H 2.315298 2.316616 4.474773 4.636920 5.351363 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 H 3.710999 1.070000 0.000000 14 H 3.710986 1.070000 1.747303 0.000000 15 H 4.262112 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148263 2.148263 17 O 4.050485 2.893170 3.863816 3.246111 2.540599 18 H 4.637614 3.761094 4.770625 3.952920 3.397639 16 17 18 16 N 0.000000 17 O 2.425826 0.000000 18 H 3.267955 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 6 0 0.447612 -0.889173 -1.253707 2 1 0 0.413712 -0.275974 -2.129914 3 1 0 1.352872 -1.459614 -1.252392 4 1 0 -0.391958 -1.552503 -1.249894 5 6 0 -0.899738 0.827053 -0.003315 6 1 0 -0.931702 1.447351 0.867954 7 1 0 -0.931510 1.440631 -0.879336 8 6 0 1.611723 0.956781 -0.004079 9 1 0 1.579795 1.577528 0.866871 10 1 0 2.516079 0.384913 -0.001524 11 1 0 1.579913 1.569907 -0.880415 12 6 0 0.447838 -0.878705 1.261080 13 1 0 1.352103 -1.450719 1.263281 14 1 0 0.416245 -0.258121 2.132159 15 1 0 -0.392887 -1.540575 1.264009 16 7 0 0.401859 0.003989 -0.000005 17 8 0 -2.023183 -0.057684 -0.000036 18 1 0 -2.834825 0.454992 -0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596149 2.5857899 2.5828415 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 281.5053521899 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= 5.00D-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) = -289.384000949 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.33149 -14.64707 -10.46511 -10.41113 -10.40141 Alpha occ. eigenvalues -- -10.40140 -1.21644 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80591 -0.72106 -0.69846 -0.69562 Alpha occ. eigenvalues -- -0.65776 -0.63815 -0.60667 -0.59314 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57330 -0.53257 -0.45761 Alpha virt. eigenvalues -- -0.12098 -0.09480 -0.06928 -0.06330 -0.06111 Alpha virt. eigenvalues -- -0.05008 -0.02561 -0.02364 -0.01299 -0.00340 Alpha virt. eigenvalues -- -0.00125 0.00271 0.01394 0.02525 0.04432 Alpha virt. eigenvalues -- 0.05315 0.05392 0.28685 0.28888 0.29296 Alpha virt. eigenvalues -- 0.31550 0.31582 0.36509 0.43616 0.43745 Alpha virt. eigenvalues -- 0.47380 0.51787 0.55322 0.55719 0.59099 Alpha virt. eigenvalues -- 0.62616 0.63402 0.64688 0.67518 0.68107 Alpha virt. eigenvalues -- 0.69599 0.70719 0.71891 0.73461 0.74330 Alpha virt. eigenvalues -- 0.74848 0.75640 0.76544 0.79395 0.79997 Alpha virt. eigenvalues -- 0.84971 0.89119 1.00377 1.05657 1.11724 Alpha virt. eigenvalues -- 1.12914 1.25221 1.25486 1.26945 1.29304 Alpha virt. eigenvalues -- 1.29893 1.41817 1.44024 1.52709 1.58825 Alpha virt. eigenvalues -- 1.59204 1.61001 1.61675 1.63856 1.65183 Alpha virt. eigenvalues -- 1.65223 1.68044 1.77730 1.78220 1.84204 Alpha virt. eigenvalues -- 1.84645 1.85596 1.88289 1.89764 1.90055 Alpha virt. eigenvalues -- 1.91458 1.94701 1.95106 1.96425 1.96970 Alpha virt. eigenvalues -- 1.97003 2.11829 2.13796 2.16524 2.21123 Alpha virt. eigenvalues -- 2.23025 2.23888 2.35703 2.36341 2.40248 Alpha virt. eigenvalues -- 2.43454 2.44829 2.49775 2.49827 2.50968 Alpha virt. eigenvalues -- 2.52384 2.52854 2.57140 2.64533 2.69196 Alpha virt. eigenvalues -- 2.71241 2.72794 2.73161 2.75893 2.76155 Alpha virt. eigenvalues -- 2.77918 2.83048 3.03150 3.09253 3.09951 Alpha virt. eigenvalues -- 3.13527 3.25702 3.26273 3.26325 3.27636 Alpha virt. eigenvalues -- 3.27646 3.29870 3.34266 3.36424 3.78902 Alpha virt. eigenvalues -- 3.94118 4.30185 4.33212 4.34229 4.34292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917573 0.390389 0.392260 0.392765 -0.035882 0.004408 2 H 0.390389 0.504147 -0.025706 -0.022547 -0.002002 -0.000073 3 H 0.392260 -0.025706 0.502163 -0.023621 0.003413 -0.000114 4 H 0.392765 -0.022547 -0.023621 0.466248 -0.004463 0.000242 5 C -0.035882 -0.002002 0.003413 -0.004463 4.692705 0.389486 6 H 0.004408 -0.000073 -0.000114 0.000242 0.389486 0.560748 7 H -0.006396 0.003428 -0.000054 -0.000144 0.389508 -0.045119 8 C -0.038778 -0.002433 -0.002704 0.003107 -0.035676 -0.000789 9 H 0.003565 -0.000010 0.000034 -0.000152 -0.002372 0.003464 10 H -0.002494 -0.000327 0.002652 0.000019 0.002982 -0.000079 11 H -0.002725 0.002789 -0.000360 0.000001 -0.002376 -0.000609 12 C -0.042003 0.003394 -0.002686 -0.002110 -0.035854 -0.006388 13 H -0.002679 0.000025 0.002574 -0.000350 0.003413 -0.000054 14 H 0.003394 -0.000172 0.000025 0.000033 -0.002008 0.003426 15 H -0.002118 0.000033 -0.000347 0.002478 -0.004465 -0.000149 16 N 0.228813 -0.027069 -0.026995 -0.025388 0.224821 -0.033381 17 O -0.000026 -0.000641 0.000151 0.008352 0.238640 -0.036202 18 H 0.000083 -0.000015 -0.000001 -0.000210 -0.017362 -0.002151 7 8 9 10 11 12 1 C -0.006396 -0.038778 0.003565 -0.002494 -0.002725 -0.042003 2 H 0.003428 -0.002433 -0.000010 -0.000327 0.002789 0.003394 3 H -0.000054 -0.002704 0.000034 0.002652 -0.000360 -0.002686 4 H -0.000144 0.003107 -0.000152 0.000019 0.000001 -0.002110 5 C 0.389508 -0.035676 -0.002372 0.002982 -0.002376 -0.035854 6 H -0.045119 -0.000789 0.003464 -0.000079 -0.000609 -0.006388 7 H 0.560744 -0.000775 -0.000611 -0.000079 0.003464 0.004405 8 C -0.000775 4.899927 0.391333 0.394363 0.391338 -0.038769 9 H -0.000611 0.391333 0.497767 -0.023838 -0.025057 -0.002735 10 H -0.000079 0.394363 -0.023838 0.487308 -0.023839 -0.002486 11 H 0.003464 0.391338 -0.025057 -0.023839 0.497749 0.003566 12 C 0.004405 -0.038769 -0.002735 -0.002486 0.003566 4.917651 13 H -0.000114 -0.002702 -0.000358 0.002647 0.000033 0.392268 14 H -0.000073 -0.002435 0.002793 -0.000329 -0.000009 0.390386 15 H 0.000244 0.003108 0.000001 0.000019 -0.000152 0.392742 16 N -0.033439 0.237690 -0.027030 -0.025329 -0.027033 0.228803 17 O -0.036246 0.001506 -0.000009 -0.000049 -0.000009 -0.000065 18 H -0.002111 -0.000100 -0.000002 0.000002 -0.000002 0.000085 13 14 15 16 17 18 1 C -0.002679 0.003394 -0.002118 0.228813 -0.000026 0.000083 2 H 0.000025 -0.000172 0.000033 -0.027069 -0.000641 -0.000015 3 H 0.002574 0.000025 -0.000347 -0.026995 0.000151 -0.000001 4 H -0.000350 0.000033 0.002478 -0.025388 0.008352 -0.000210 5 C 0.003413 -0.002008 -0.004465 0.224821 0.238640 -0.017362 6 H -0.000054 0.003426 -0.000149 -0.033381 -0.036202 -0.002151 7 H -0.000114 -0.000073 0.000244 -0.033439 -0.036246 -0.002111 8 C -0.002702 -0.002435 0.003108 0.237690 0.001506 -0.000100 9 H -0.000358 0.002793 0.000001 -0.027030 -0.000009 -0.000002 10 H 0.002647 -0.000329 0.000019 -0.025329 -0.000049 0.000002 11 H 0.000033 -0.000009 -0.000152 -0.027033 -0.000009 -0.000002 12 C 0.392268 0.390386 0.392742 0.228803 -0.000065 0.000085 13 H 0.502118 -0.025702 -0.023611 -0.026994 0.000150 -0.000001 14 H -0.025702 0.504193 -0.022557 -0.027074 -0.000636 -0.000015 15 H -0.023611 -0.022557 0.466244 -0.025401 0.008399 -0.000212 16 N -0.026994 -0.027074 -0.025401 6.857724 -0.045889 0.003865 17 O 0.000150 -0.000636 0.008399 -0.045889 8.096846 0.298421 18 H -0.000001 -0.000015 -0.000212 0.003865 0.298421 0.361954 Mulliken charges: 1 1 C -0.200149 2 H 0.176790 3 H 0.179316 4 H 0.205740 5 C 0.197491 6 H 0.163335 7 H 0.163369 8 C -0.197211 9 H 0.183216 10 H 0.188855 11 H 0.183231 12 C -0.200203 13 H 0.179334 14 H 0.176760 15 H 0.205743 16 N -0.430695 17 O -0.532694 18 H 0.357772 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361697 5 C 0.524196 8 C 0.358091 12 C 0.361635 16 N -0.430695 17 O -0.174923 Electronic spatial extent (au): = 624.4887 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2316 Y= 1.4518 Z= -0.0026 Tot= 1.9038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3769 YY= -29.7402 ZZ= -30.7610 XY= -3.5755 XZ= 0.0036 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9158 YY= -1.4475 ZZ= -2.4683 XY= -3.5755 XZ= 0.0036 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5842 YYY= 0.2607 ZZZ= 0.0257 XYY= -0.7561 XXY= 11.5866 XXZ= -0.0164 XZZ= 0.9218 YZZ= -2.0597 YYZ= -0.0176 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4569 YYYY= -185.8977 ZZZZ= -177.5930 XXXY= -24.0788 XXXZ= -0.0009 YYYX= -0.5874 YYYZ= 0.0772 ZZZX= 0.0220 ZZZY= -0.0438 XXYY= -79.0267 XXZZ= -94.0683 YYZZ= -55.7321 XXYZ= -0.0488 YYXZ= -0.0140 ZZXY= -1.6149 N-N= 2.815053521899D+02 E-N=-1.225374306232D+03 KE= 2.866909028094D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007616805 -0.010292739 -0.014134759 2 1 0.014544036 -0.001709920 -0.003120788 3 1 -0.006456131 0.012889403 -0.003999497 4 1 -0.005706402 -0.009686256 0.008505666 5 6 -0.013591528 -0.011830987 0.029020756 6 1 -0.008063726 0.000415727 -0.018685728 7 1 0.017748439 0.009545773 -0.002886379 8 6 -0.005781841 -0.014478212 0.017808961 9 1 -0.006495919 -0.008690369 -0.010276969 10 1 -0.006640801 0.012430275 0.003659050 11 1 0.014653389 -0.001206561 0.002677901 12 6 0.018932216 -0.000904749 0.002117745 13 1 -0.000660464 0.014939269 -0.000423498 14 1 -0.001492728 -0.007354837 -0.012958563 15 1 -0.000469606 -0.007855239 0.011700627 16 7 -0.002650474 -0.000757157 0.004752584 17 8 -0.003578860 0.031190970 -0.012114033 18 1 0.003327205 -0.006644392 -0.001643076 ------------------------------------------------------------------- Cartesian Forces: Max 0.031190970 RMS 0.010934351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022766041 RMS 0.008137145 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 --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.96456599D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06566397 RMS(Int)= 0.00177160 Iteration 2 RMS(Cart)= 0.00146968 RMS(Int)= 0.00114735 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00114735 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01454 0.00000 0.03711 0.03711 2.05911 R2 2.02201 0.01430 0.00000 0.03650 0.03650 2.05850 R3 2.02201 0.01341 0.00000 0.03422 0.03422 2.05622 R4 2.91018 -0.01630 0.00000 -0.05348 -0.05348 2.85670 R5 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R6 2.02201 0.01775 0.00000 0.04529 0.04529 2.06729 R7 2.91018 -0.02277 0.00000 -0.07468 -0.07468 2.83550 R8 2.70231 -0.02272 0.00000 -0.05290 -0.05290 2.64941 R9 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R10 2.02201 0.01393 0.00000 0.03555 0.03555 2.05756 R11 2.02201 0.01465 0.00000 0.03739 0.03739 2.05939 R12 2.91018 -0.01838 0.00000 -0.06028 -0.06028 2.84989 R13 2.02201 0.01430 0.00000 0.03650 0.03650 2.05850 R14 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R15 2.02201 0.01341 0.00000 0.03422 0.03422 2.05623 R16 2.91018 -0.01631 0.00000 -0.05350 -0.05350 2.85668 R17 1.81414 0.00737 0.00000 0.01284 0.01284 1.82697 A1 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A2 1.91063 0.00370 0.00000 0.01953 0.01924 1.92987 A3 1.91063 -0.00341 0.00000 -0.01988 -0.02017 1.89047 A4 1.91063 0.00473 0.00000 0.02808 0.02779 1.93843 A5 1.91063 -0.00452 0.00000 -0.02463 -0.02491 1.88572 A6 1.91063 -0.00435 0.00000 -0.02388 -0.02415 1.88648 A7 1.91063 0.00225 0.00000 0.03294 0.02844 1.93907 A8 1.91063 -0.00297 0.00000 -0.04231 -0.04133 1.86931 A9 1.91063 0.01312 0.00000 0.07521 0.07070 1.98133 A10 1.91063 -0.00297 0.00000 -0.04234 -0.04136 1.86927 A11 1.91063 0.01312 0.00000 0.07517 0.07064 1.98128 A12 1.91063 -0.02255 0.00000 -0.09868 -0.09883 1.81180 A13 1.91063 0.00355 0.00000 0.01823 0.01795 1.92858 A14 1.91063 0.00309 0.00000 0.02021 0.02016 1.93079 A15 1.91063 -0.00259 0.00000 -0.01367 -0.01383 1.89680 A16 1.91063 0.00355 0.00000 0.01824 0.01795 1.92859 A17 1.91063 -0.00500 0.00000 -0.02935 -0.02963 1.88101 A18 1.91063 -0.00259 0.00000 -0.01366 -0.01383 1.89681 A19 1.91063 0.00385 0.00000 0.02077 0.02048 1.93111 A20 1.91063 0.00473 0.00000 0.02808 0.02779 1.93843 A21 1.91063 -0.00452 0.00000 -0.02461 -0.02489 1.88574 A22 1.91063 0.00371 0.00000 0.01959 0.01928 1.92992 A23 1.91063 -0.00342 0.00000 -0.01988 -0.02017 1.89047 A24 1.91063 -0.00436 0.00000 -0.02394 -0.02422 1.88641 A25 1.91063 0.00011 0.00000 -0.00297 -0.00294 1.90769 A26 1.91063 0.00094 0.00000 0.00940 0.00934 1.91997 A27 1.91063 -0.00057 0.00000 0.00084 0.00076 1.91139 A28 1.91063 -0.00154 0.00000 -0.01374 -0.01371 1.89693 A29 1.91063 0.00011 0.00000 -0.00295 -0.00292 1.90771 A30 1.91063 0.00094 0.00000 0.00942 0.00935 1.91999 A31 1.91114 -0.00343 0.00000 -0.01907 -0.01907 1.89206 D1 1.04526 -0.00026 0.00000 0.00326 0.00325 1.04851 D2 -1.04914 0.00099 0.00000 0.01615 0.01615 -1.03298 D3 3.13965 -0.00040 0.00000 -0.00166 -0.00165 3.13800 D4 3.13965 -0.00040 0.00000 0.00145 0.00145 3.14110 D5 1.04526 0.00085 0.00000 0.01434 0.01435 1.05960 D6 -1.04914 -0.00054 0.00000 -0.00347 -0.00346 -1.05260 D7 -1.04914 -0.00004 0.00000 0.00613 0.00612 -1.04302 D8 3.13965 0.00121 0.00000 0.01902 0.01902 -3.12451 D9 1.04526 -0.00018 0.00000 0.00121 0.00121 1.04647 D10 3.14122 0.00017 0.00000 0.00447 0.00517 -3.13680 D11 -1.04757 0.00044 0.00000 0.00575 0.00647 -1.04110 D12 1.04682 0.00072 0.00000 0.00706 0.00781 1.05463 D13 -1.04757 -0.00072 0.00000 -0.00702 -0.00776 -1.05533 D14 1.04682 -0.00044 0.00000 -0.00574 -0.00646 1.04037 D15 3.14122 -0.00016 0.00000 -0.00442 -0.00512 3.13610 D16 1.04682 -0.00028 0.00000 -0.00131 -0.00133 1.04549 D17 3.14122 0.00000 0.00000 -0.00003 -0.00003 3.14119 D18 -1.04757 0.00028 0.00000 0.00128 0.00130 -1.04627 D19 1.04527 0.00941 0.00000 0.06607 0.07092 1.11619 D20 -1.04913 -0.00942 0.00000 -0.06636 -0.07121 -1.12034 D21 3.13966 0.00000 0.00000 -0.00011 -0.00011 3.13955 D22 3.14134 0.00008 0.00000 -0.00228 -0.00239 3.13895 D23 1.04694 0.00031 0.00000 0.00401 0.00395 1.05089 D24 -1.04745 0.00054 0.00000 0.01027 0.01025 -1.03720 D25 -1.04745 -0.00023 0.00000 -0.00630 -0.00634 -1.05379 D26 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D27 1.04694 0.00023 0.00000 0.00626 0.00630 1.05325 D28 1.04694 -0.00054 0.00000 -0.01030 -0.01028 1.03666 D29 -1.04745 -0.00031 0.00000 -0.00401 -0.00395 -1.05140 D30 3.14134 -0.00008 0.00000 0.00225 0.00236 -3.13949 D31 1.04700 0.00054 0.00000 0.00364 0.00363 1.05063 D32 3.14140 0.00040 0.00000 -0.00129 -0.00129 3.14011 D33 -1.04739 -0.00084 0.00000 -0.01416 -0.01417 -1.06156 D34 3.14140 0.00040 0.00000 0.00184 0.00183 -3.13996 D35 -1.04739 0.00026 0.00000 -0.00310 -0.00309 -1.05048 D36 1.04700 -0.00098 0.00000 -0.01596 -0.01597 1.03104 D37 -1.04739 0.00018 0.00000 -0.00101 -0.00102 -1.04841 D38 1.04700 0.00004 0.00000 -0.00595 -0.00593 1.04107 D39 3.14140 -0.00120 0.00000 -0.01881 -0.01881 3.12258 Item Value Threshold Converged? Maximum Force 0.022766 0.000450 NO RMS Force 0.008137 0.000300 NO Maximum Displacement 0.272750 0.001800 NO RMS Displacement 0.065803 0.001200 NO Predicted change in Energy=-1.069920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736729 0.210927 1.241514 2 1 0 0.352648 0.206698 1.218137 3 1 0 -1.117115 1.231627 1.232489 4 1 0 -1.102699 -0.335152 2.108602 5 6 0 -0.732178 -1.899181 -0.016932 6 1 0 -1.112940 -2.367907 -0.929111 7 1 0 0.360486 -1.846937 -0.027554 8 6 0 -0.737818 0.221850 -1.232232 9 1 0 -1.111256 -0.300203 -2.112932 10 1 0 -1.115499 1.242706 -1.205391 11 1 0 0.351846 0.217525 -1.216678 12 6 0 -2.752868 -0.501846 0.006877 13 1 0 -3.099850 0.530639 0.020349 14 1 0 -3.094948 -1.010367 -0.894066 15 1 0 -3.081366 -1.036437 0.895857 16 7 0 -1.241263 -0.487800 -0.000444 17 8 0 -1.254217 -2.456965 1.158644 18 1 0 -0.964975 -3.377799 1.214260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089636 0.000000 3 H 1.089313 1.791895 0.000000 4 H 1.088107 1.790130 1.795154 0.000000 5 C 2.456881 2.671511 3.392814 2.664840 0.000000 6 H 3.391685 3.658854 4.198711 3.655119 1.093962 7 H 2.655037 2.401921 3.639858 2.998261 1.093964 8 C 2.473771 2.682098 2.690421 3.406547 2.444537 9 H 3.413771 3.673687 3.679453 4.221687 2.663390 10 H 2.682421 3.016995 2.437906 3.670471 3.380951 11 H 2.688447 2.434839 3.030622 3.671327 2.663634 12 C 2.469249 3.407846 2.680063 2.677329 2.456889 13 H 2.679142 3.668702 2.427324 3.016456 3.392829 14 H 3.407853 4.222389 3.668868 3.666195 2.672459 15 H 2.678193 3.666292 3.019224 2.424391 2.663869 16 N 1.511699 2.123163 2.119425 2.119098 1.500479 17 O 2.718880 3.111376 3.691878 2.329693 1.402009 18 H 3.596080 3.819000 4.611972 3.174353 1.938127 6 7 8 9 10 6 H 0.000000 7 H 1.804217 0.000000 8 C 2.634282 2.633895 0.000000 9 H 2.382611 2.984495 1.089783 0.000000 10 H 3.621169 3.621012 1.088812 1.790033 0.000000 11 H 2.985423 2.382455 1.089784 1.792200 1.790036 12 C 2.654736 3.391671 2.473774 2.688706 2.682170 13 H 3.640172 4.198701 2.691376 3.032440 2.438673 14 H 2.402603 3.659333 2.681190 2.434133 3.015208 15 H 2.996335 3.654579 3.406504 3.670992 3.670745 16 N 2.100879 2.100855 1.508099 2.124782 2.112431 17 O 2.094424 2.094390 3.627535 3.921131 4.392662 18 H 2.373987 2.375392 4.358256 4.534666 5.217896 11 12 13 14 15 11 H 0.000000 12 C 3.413772 0.000000 13 H 3.680011 1.089313 0.000000 14 H 3.673172 1.089638 1.791892 0.000000 15 H 4.221631 1.088110 1.795156 1.790165 0.000000 16 N 2.124784 1.511688 2.119432 2.123154 2.119041 17 O 3.921032 2.719377 3.691593 3.113608 2.329255 18 H 4.535398 3.595197 4.610748 3.819235 3.172139 16 17 18 16 N 0.000000 17 O 2.285009 0.000000 18 H 3.147052 0.966793 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 6 0 0.366942 -0.878691 -1.231210 2 1 0 0.372791 -0.234869 -2.110280 3 1 0 1.257446 -1.505659 -1.208411 4 1 0 -0.537564 -1.483012 -1.205870 5 6 0 -0.836803 0.876131 -0.003260 6 1 0 -0.788556 1.496321 0.896623 7 1 0 -0.788330 1.489817 -0.907582 8 6 0 1.607733 0.874233 -0.003513 9 1 0 1.594045 1.497937 0.890037 10 1 0 2.480514 0.223266 -0.000807 11 1 0 1.594119 1.490592 -0.902148 12 6 0 0.367211 -0.869113 1.238021 13 1 0 1.256672 -1.497679 1.218900 14 1 0 0.375275 -0.218518 2.112076 15 1 0 -0.538302 -1.472146 1.218496 16 7 0 0.380096 -0.001699 0.000028 17 8 0 -1.904709 -0.032271 -0.000160 18 1 0 -2.731609 0.468653 -0.000180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029573 2.7847859 2.7804869 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 287.3895024744 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= 4.55D-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\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.000138 0.000078 0.020326 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) = -289.392212841 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 6 -0.001528063 0.000452263 -0.000444081 2 1 0.000492313 0.000854325 0.000726827 3 1 0.000642302 0.000525854 0.000498363 4 1 0.001081738 0.001203991 0.000069424 5 6 -0.006437112 -0.002918652 0.012208202 6 1 0.000757104 -0.001442149 -0.001581323 7 1 0.001719980 -0.001100885 -0.000994278 8 6 -0.001682921 -0.000938119 0.003298393 9 1 0.000211774 0.000788606 -0.000983216 10 1 0.000806416 0.000843529 -0.001805484 11 1 0.000359782 0.000842207 -0.000891492 12 6 0.000659435 0.001224635 0.000891458 13 1 -0.000870051 -0.000008149 -0.000433005 14 1 -0.001160208 0.000267789 -0.000282789 15 1 -0.000983435 0.000481932 -0.001191724 16 7 -0.000086787 0.006516012 -0.003631032 17 8 0.007130325 -0.005672400 -0.008383846 18 1 -0.001112592 -0.001920788 0.002929605 ------------------------------------------------------------------- Cartesian Forces: Max 0.012208202 RMS 0.002949718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015123157 RMS 0.002644156 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= -8.21D-03 DEPred=-1.07D-02 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4677D-01 Trust test= 7.68D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04632 0.04778 0.04818 0.05865 0.05905 Eigenvalues --- 0.05955 0.05956 0.05961 0.05964 0.05970 Eigenvalues --- 0.06310 0.10769 0.13163 0.14314 0.14432 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16634 Eigenvalues --- 0.23982 0.27768 0.28519 0.28519 0.32626 Eigenvalues --- 0.36619 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38497 0.40544 0.55363 RFO step: Lambda=-1.58861339D-03 EMin= 2.29999987D-03 Quartic linear search produced a step of -0.15337. Iteration 1 RMS(Cart)= 0.03222946 RMS(Int)= 0.00045792 Iteration 2 RMS(Cart)= 0.00052985 RMS(Int)= 0.00018995 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00047 -0.00569 0.01041 0.00472 2.06383 R2 2.05850 0.00026 -0.00560 0.00978 0.00418 2.06269 R3 2.05622 -0.00091 -0.00525 0.00655 0.00130 2.05752 R4 2.85670 0.00233 0.00820 -0.00684 0.00136 2.85806 R5 2.06729 0.00167 -0.00695 0.01518 0.00823 2.07552 R6 2.06729 0.00167 -0.00695 0.01519 0.00824 2.07553 R7 2.83550 0.01293 0.01145 0.01899 0.03044 2.86594 R8 2.64941 -0.00379 0.00811 -0.02103 -0.01292 2.63649 R9 2.05939 0.00034 -0.00573 0.01019 0.00445 2.06384 R10 2.05756 0.00047 -0.00545 0.01000 0.00455 2.06211 R11 2.05939 0.00034 -0.00573 0.01019 0.00445 2.06384 R12 2.84989 0.00093 0.00925 -0.01271 -0.00347 2.84643 R13 2.05850 0.00026 -0.00560 0.00978 0.00418 2.06269 R14 2.05912 0.00047 -0.00569 0.01041 0.00472 2.06383 R15 2.05623 -0.00091 -0.00525 0.00654 0.00130 2.05753 R16 2.85668 0.00233 0.00821 -0.00685 0.00136 2.85803 R17 1.82697 0.00167 -0.00197 0.00569 0.00373 1.83070 A1 1.93112 -0.00120 -0.00314 -0.00349 -0.00658 1.92453 A2 1.92987 -0.00117 -0.00295 -0.00002 -0.00294 1.92693 A3 1.89047 0.00106 0.00309 -0.00085 0.00228 1.89275 A4 1.93843 -0.00092 -0.00426 0.00441 0.00018 1.93860 A5 1.88572 0.00069 0.00382 -0.00374 0.00012 1.88584 A6 1.88648 0.00172 0.00370 0.00364 0.00737 1.89385 A7 1.93907 0.00016 -0.00436 -0.01416 -0.01813 1.92095 A8 1.86931 -0.00285 0.00634 -0.01895 -0.01301 1.85630 A9 1.98133 -0.00423 -0.01084 0.00737 -0.00286 1.97847 A10 1.86927 -0.00285 0.00634 -0.01899 -0.01304 1.85623 A11 1.98128 -0.00423 -0.01084 0.00734 -0.00288 1.97840 A12 1.81180 0.01512 0.01516 0.03726 0.05230 1.86410 A13 1.92858 -0.00177 -0.00275 -0.00453 -0.00726 1.92132 A14 1.93079 -0.00109 -0.00309 -0.00005 -0.00314 1.92764 A15 1.89680 0.00110 0.00212 0.00199 0.00412 1.90093 A16 1.92859 -0.00177 -0.00275 -0.00453 -0.00726 1.92133 A17 1.88101 0.00262 0.00454 0.00550 0.01006 1.89107 A18 1.89681 0.00110 0.00212 0.00199 0.00412 1.90093 A19 1.93111 -0.00120 -0.00314 -0.00350 -0.00659 1.92452 A20 1.93843 -0.00092 -0.00426 0.00440 0.00017 1.93860 A21 1.88574 0.00069 0.00382 -0.00372 0.00013 1.88588 A22 1.92992 -0.00117 -0.00296 0.00001 -0.00291 1.92700 A23 1.89047 0.00106 0.00309 -0.00084 0.00229 1.89275 A24 1.88641 0.00172 0.00371 0.00361 0.00735 1.89377 A25 1.90769 0.00095 0.00045 0.01331 0.01365 1.92134 A26 1.91997 -0.00060 -0.00143 -0.00945 -0.01086 1.90912 A27 1.91139 -0.00014 -0.00012 0.00204 0.00167 1.91307 A28 1.89693 -0.00054 0.00210 -0.00958 -0.00737 1.88955 A29 1.90771 0.00096 0.00045 0.01334 0.01368 1.92139 A30 1.91999 -0.00060 -0.00143 -0.00943 -0.01084 1.90915 A31 1.89206 0.00599 0.00293 0.02614 0.02906 1.92113 D1 1.04851 -0.00046 -0.00050 0.00976 0.00925 1.05776 D2 -1.03298 -0.00001 -0.00248 0.01903 0.01658 -1.01641 D3 3.13800 0.00120 0.00025 0.03538 0.03564 -3.10954 D4 3.14110 -0.00091 -0.00022 0.00298 0.00274 -3.13934 D5 1.05960 -0.00046 -0.00220 0.01226 0.01007 1.06967 D6 -1.05260 0.00076 0.00053 0.02861 0.02914 -1.02346 D7 -1.04302 -0.00064 -0.00094 0.00819 0.00724 -1.03578 D8 -3.12451 -0.00020 -0.00292 0.01747 0.01456 -3.10995 D9 1.04647 0.00102 -0.00019 0.03382 0.03363 1.08010 D10 -3.13680 0.00189 -0.00079 0.02745 0.02652 -3.11028 D11 -1.04110 0.00140 -0.00099 0.01812 0.01693 -1.02417 D12 1.05463 0.00091 -0.00120 0.00884 0.00738 1.06201 D13 -1.05533 -0.00091 0.00119 -0.00905 -0.00760 -1.06293 D14 1.04037 -0.00140 0.00099 -0.01837 -0.01719 1.02318 D15 3.13610 -0.00189 0.00079 -0.02766 -0.02674 3.10936 D16 1.04549 0.00049 0.00020 0.00917 0.00944 1.05493 D17 3.14119 0.00000 0.00000 -0.00015 -0.00015 3.14104 D18 -1.04627 -0.00049 -0.00020 -0.00944 -0.00970 -1.05597 D19 1.11619 -0.00367 -0.01088 -0.00345 -0.01520 1.10099 D20 -1.12034 0.00367 0.01092 0.00337 0.01516 -1.10518 D21 3.13955 0.00000 0.00002 -0.00001 0.00001 3.13956 D22 3.13895 0.00046 0.00037 0.00580 0.00617 -3.13806 D23 1.05089 -0.00001 -0.00061 0.00105 0.00045 1.05134 D24 -1.03720 -0.00048 -0.00157 -0.00375 -0.00532 -1.04252 D25 -1.05379 0.00047 0.00097 0.00465 0.00563 -1.04816 D26 3.14134 0.00000 0.00000 -0.00010 -0.00010 3.14123 D27 1.05325 -0.00047 -0.00097 -0.00490 -0.00587 1.04738 D28 1.03666 0.00048 0.00158 0.00351 0.00508 1.04174 D29 -1.05140 0.00001 0.00061 -0.00125 -0.00065 -1.05205 D30 -3.13949 -0.00047 -0.00036 -0.00605 -0.00642 3.13728 D31 1.05063 -0.00075 -0.00056 -0.02751 -0.02807 1.02257 D32 3.14011 0.00091 0.00020 -0.00191 -0.00169 3.13842 D33 -1.06156 0.00047 0.00217 -0.01115 -0.00899 -1.07055 D34 -3.13996 -0.00120 -0.00028 -0.03430 -0.03458 3.10864 D35 -1.05048 0.00046 0.00047 -0.00869 -0.00820 -1.05869 D36 1.03104 0.00002 0.00245 -0.01794 -0.01551 1.01553 D37 -1.04841 -0.00102 0.00016 -0.03271 -0.03255 -1.08096 D38 1.04107 0.00064 0.00091 -0.00710 -0.00617 1.03489 D39 3.12258 0.00020 0.00289 -0.01635 -0.01348 3.10911 Item Value Threshold Converged? Maximum Force 0.015123 0.000450 NO RMS Force 0.002644 0.000300 NO Maximum Displacement 0.140511 0.001800 NO RMS Displacement 0.032027 0.001200 NO Predicted change in Energy=-1.110968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743491 0.232977 1.242445 2 1 0 0.348143 0.244542 1.211547 3 1 0 -1.133192 1.252335 1.220683 4 1 0 -1.092646 -0.300883 2.124804 5 6 0 -0.736094 -1.915502 -0.001264 6 1 0 -1.110228 -2.369401 -0.928791 7 1 0 0.359892 -1.849640 -0.029435 8 6 0 -0.740127 0.208934 -1.220859 9 1 0 -1.112677 -0.315803 -2.103257 10 1 0 -1.109005 1.235876 -1.212033 11 1 0 0.351891 0.202550 -1.205923 12 6 0 -2.761788 -0.480415 0.006420 13 1 0 -3.094556 0.559056 0.020475 14 1 0 -3.105909 -0.975517 -0.904190 15 1 0 -3.114204 -1.016229 0.886297 16 7 0 -1.249420 -0.488503 0.013253 17 8 0 -1.223690 -2.531321 1.151786 18 1 0 -0.923638 -3.451677 1.189432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092132 0.000000 3 H 1.091528 1.791671 0.000000 4 H 1.088794 1.790921 1.797656 0.000000 5 C 2.482504 2.704121 3.418484 2.693378 0.000000 6 H 3.408978 3.679754 4.211620 3.688294 1.098320 7 H 2.678139 2.434291 3.662561 3.024774 1.098324 8 C 2.463424 2.664995 2.684086 3.402594 2.449623 9 H 3.410452 3.665502 3.675331 4.228135 2.668187 10 H 2.676541 2.996625 2.432892 3.673741 3.396499 11 H 2.682405 2.417838 3.032481 3.665225 2.668531 12 C 2.471884 3.413146 2.670053 2.702927 2.482533 13 H 2.669653 3.656467 2.401684 3.029082 3.418516 14 H 3.413139 4.230291 3.656505 3.699076 2.704602 15 H 2.703264 3.699078 3.030282 2.476351 2.692928 16 N 1.512419 2.127315 2.121772 2.125659 1.516588 17 O 2.807161 3.190555 3.785366 2.436963 1.395173 18 H 3.689436 3.908957 4.708781 3.291046 1.952630 6 7 8 9 10 6 H 0.000000 7 H 1.800067 0.000000 8 C 2.621085 2.620546 0.000000 9 H 2.365722 2.970160 1.092139 0.000000 10 H 3.616386 3.616159 1.091219 1.789414 0.000000 11 H 2.971452 2.365518 1.092139 1.794118 1.789418 12 C 2.677786 3.408951 2.463439 2.682798 2.676187 13 H 3.662584 4.211594 2.684555 3.033721 2.433018 14 H 2.434391 3.679818 2.664606 2.417842 2.995439 15 H 3.023497 3.688154 3.402554 3.665261 3.673661 16 N 2.108221 2.108175 1.506264 2.127942 2.120029 17 O 2.089950 2.089905 3.656812 3.939054 4.448883 18 H 2.386002 2.387385 4.386713 4.550960 5.270156 11 12 13 14 15 11 H 0.000000 12 C 3.410457 0.000000 13 H 3.675480 1.091527 0.000000 14 H 3.665415 1.092134 1.791661 0.000000 15 H 4.228076 1.088796 1.797653 1.790969 0.000000 16 N 2.127943 1.512405 2.121782 2.127307 2.125587 17 O 3.938946 2.807815 3.785556 3.192227 2.437218 18 H 4.551711 3.688728 4.708007 3.908571 3.289662 16 17 18 16 N 0.000000 17 O 2.338808 0.000000 18 H 3.204673 0.968764 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 6 0 0.432782 -0.873390 -1.234583 2 1 0 0.428246 -0.226885 -2.114790 3 1 0 1.354384 -1.457183 -1.198973 4 1 0 -0.441732 -1.522001 -1.235465 5 6 0 -0.885806 0.830296 -0.001048 6 1 0 -0.843958 1.459444 0.898245 7 1 0 -0.843739 1.457317 -0.901821 8 6 0 1.561531 0.936112 -0.001664 9 1 0 1.519652 1.559307 0.894239 10 1 0 2.474998 0.339173 -0.000518 11 1 0 1.519720 1.555980 -0.899875 12 6 0 0.433253 -0.869572 1.237298 13 1 0 1.354388 -1.454163 1.202709 14 1 0 0.429981 -0.220330 2.115495 15 1 0 -0.441742 -1.517528 1.240883 16 7 0 0.382481 -0.001261 0.000031 17 8 0 -1.955446 -0.065458 -0.000175 18 1 0 -2.794558 0.418684 0.001037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734884 2.7204258 2.7110743 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 285.6447862720 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\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.001170 -0.000069 -0.019391 Ang= -2.23 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) = -289.393044873 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042982 -0.000588715 0.000104693 2 1 -0.001135188 0.000230601 0.000556447 3 1 0.000716658 -0.001075933 0.000696636 4 1 0.000415088 0.000488936 -0.000297944 5 6 -0.000538917 -0.004502227 0.003487786 6 1 0.000614233 0.000288218 0.000439539 7 1 -0.000697812 -0.000175986 -0.000364555 8 6 0.000514759 -0.000511556 -0.000542542 9 1 0.000735426 0.001105550 0.000487366 10 1 0.000670033 -0.000901962 -0.000572063 11 1 -0.001165972 0.000432082 -0.000677466 12 6 0.000182045 -0.000542323 0.000189653 13 1 -0.000300760 -0.001435826 0.000071473 14 1 -0.000185591 0.000563397 0.001141632 15 1 -0.000129915 0.000298809 -0.000628794 16 7 -0.000650206 0.001612145 0.000134658 17 8 0.001300316 0.003562275 -0.004192261 18 1 -0.000387179 0.001152514 -0.000034258 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502227 RMS 0.001263927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005893576 RMS 0.001051852 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 1 2 3 DE= -8.32D-04 DEPred=-1.11D-03 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9574D-01 Trust test= 7.49D-01 RLast= 1.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04739 0.04870 0.05053 0.05559 0.05806 Eigenvalues --- 0.05892 0.05892 0.05900 0.05950 0.05966 Eigenvalues --- 0.06339 0.10804 0.13411 0.14282 0.14468 Eigenvalues --- 0.15501 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16401 Eigenvalues --- 0.26590 0.27769 0.28519 0.28600 0.31336 Eigenvalues --- 0.36887 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.38509 0.45453 0.55864 RFO step: Lambda=-2.37928871D-04 EMin= 2.28509621D-03 Quartic linear search produced a step of -0.17443. Iteration 1 RMS(Cart)= 0.01093159 RMS(Int)= 0.00005709 Iteration 2 RMS(Cart)= 0.00006715 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 -0.00115 -0.00082 -0.00121 -0.00203 2.06180 R2 2.06269 -0.00127 -0.00073 -0.00164 -0.00237 2.06032 R3 2.05752 -0.00061 -0.00023 -0.00110 -0.00132 2.05620 R4 2.85806 0.00042 -0.00024 0.00191 0.00167 2.85973 R5 2.07552 -0.00070 -0.00144 0.00079 -0.00065 2.07488 R6 2.07553 -0.00070 -0.00144 0.00079 -0.00064 2.07489 R7 2.86594 -0.00020 -0.00531 0.00914 0.00383 2.86977 R8 2.63649 -0.00589 0.00225 -0.01518 -0.01293 2.62356 R9 2.06384 -0.00118 -0.00078 -0.00135 -0.00213 2.06172 R10 2.06211 -0.00108 -0.00079 -0.00111 -0.00190 2.06021 R11 2.06384 -0.00118 -0.00078 -0.00136 -0.00213 2.06171 R12 2.84643 0.00138 0.00060 0.00316 0.00377 2.85019 R13 2.06269 -0.00127 -0.00073 -0.00164 -0.00237 2.06032 R14 2.06383 -0.00115 -0.00082 -0.00121 -0.00203 2.06180 R15 2.05753 -0.00061 -0.00023 -0.00109 -0.00132 2.05620 R16 2.85803 0.00042 -0.00024 0.00191 0.00168 2.85971 R17 1.83070 -0.00122 -0.00065 -0.00066 -0.00131 1.82939 A1 1.92453 -0.00062 0.00115 -0.00429 -0.00315 1.92138 A2 1.92693 -0.00051 0.00051 -0.00431 -0.00380 1.92313 A3 1.89275 0.00065 -0.00040 0.00417 0.00377 1.89652 A4 1.93860 -0.00056 -0.00003 -0.00316 -0.00319 1.93541 A5 1.88584 0.00093 -0.00002 0.00521 0.00518 1.89103 A6 1.89385 0.00019 -0.00129 0.00291 0.00162 1.89547 A7 1.92095 -0.00069 0.00316 -0.00537 -0.00216 1.91878 A8 1.85630 0.00130 0.00227 0.00070 0.00301 1.85931 A9 1.97847 0.00138 0.00050 0.00278 0.00329 1.98176 A10 1.85623 0.00130 0.00227 0.00072 0.00304 1.85928 A11 1.97840 0.00138 0.00050 0.00283 0.00334 1.98174 A12 1.86410 -0.00481 -0.00912 -0.00174 -0.01083 1.85327 A13 1.92132 -0.00075 0.00127 -0.00626 -0.00500 1.91632 A14 1.92764 -0.00079 0.00055 -0.00465 -0.00412 1.92353 A15 1.90093 0.00087 -0.00072 0.00577 0.00504 1.90597 A16 1.92133 -0.00075 0.00127 -0.00626 -0.00500 1.91633 A17 1.89107 0.00062 -0.00176 0.00611 0.00434 1.89541 A18 1.90093 0.00087 -0.00072 0.00578 0.00505 1.90598 A19 1.92452 -0.00062 0.00115 -0.00429 -0.00316 1.92136 A20 1.93860 -0.00056 -0.00003 -0.00316 -0.00320 1.93540 A21 1.88588 0.00093 -0.00002 0.00521 0.00518 1.89106 A22 1.92700 -0.00051 0.00051 -0.00433 -0.00382 1.92319 A23 1.89275 0.00065 -0.00040 0.00418 0.00377 1.89652 A24 1.89377 0.00020 -0.00128 0.00293 0.00165 1.89541 A25 1.92134 -0.00058 -0.00238 -0.00506 -0.00746 1.91388 A26 1.90912 0.00039 0.00189 0.00482 0.00671 1.91583 A27 1.91307 0.00005 -0.00029 -0.00136 -0.00169 1.91138 A28 1.88955 0.00036 0.00129 0.00203 0.00333 1.89288 A29 1.92139 -0.00058 -0.00239 -0.00508 -0.00748 1.91391 A30 1.90915 0.00039 0.00189 0.00482 0.00671 1.91586 A31 1.92113 0.00003 -0.00507 0.00899 0.00392 1.92505 D1 1.05776 0.00040 -0.00161 0.00081 -0.00081 1.05695 D2 -1.01641 0.00007 -0.00289 -0.00156 -0.00446 -1.02087 D3 -3.10954 -0.00067 -0.00622 -0.00960 -0.01582 -3.12536 D4 -3.13934 0.00054 -0.00048 0.00100 0.00052 -3.13883 D5 1.06967 0.00022 -0.00176 -0.00138 -0.00313 1.06654 D6 -1.02346 -0.00052 -0.00508 -0.00941 -0.01449 -1.03795 D7 -1.03578 0.00052 -0.00126 0.00190 0.00064 -1.03514 D8 -3.10995 0.00020 -0.00254 -0.00047 -0.00301 -3.11296 D9 1.08010 -0.00054 -0.00587 -0.00851 -0.01437 1.06574 D10 -3.11028 -0.00058 -0.00463 -0.00094 -0.00555 -3.11583 D11 -1.02417 -0.00023 -0.00295 0.00318 0.00024 -1.02393 D12 1.06201 0.00012 -0.00129 0.00730 0.00601 1.06802 D13 -1.06293 -0.00012 0.00132 -0.00642 -0.00510 -1.06803 D14 1.02318 0.00023 0.00300 -0.00230 0.00069 1.02387 D15 3.10936 0.00058 0.00466 0.00182 0.00646 3.11582 D16 1.05493 -0.00034 -0.00165 -0.00365 -0.00529 1.04964 D17 3.14104 0.00000 0.00003 0.00048 0.00050 3.14154 D18 -1.05597 0.00035 0.00169 0.00459 0.00628 -1.04969 D19 1.10099 0.00070 0.00265 -0.00141 0.00127 1.10226 D20 -1.10518 -0.00070 -0.00264 0.00123 -0.00143 -1.10662 D21 3.13956 0.00000 0.00000 -0.00011 -0.00012 3.13944 D22 -3.13806 -0.00022 -0.00108 -0.00129 -0.00237 -3.14043 D23 1.05134 0.00004 -0.00008 0.00081 0.00073 1.05207 D24 -1.04252 0.00031 0.00093 0.00293 0.00387 -1.03866 D25 -1.04816 -0.00026 -0.00098 -0.00193 -0.00292 -1.05108 D26 3.14123 0.00000 0.00002 0.00017 0.00019 3.14142 D27 1.04738 0.00027 0.00102 0.00229 0.00332 1.05069 D28 1.04174 -0.00030 -0.00089 -0.00256 -0.00346 1.03828 D29 -1.05205 -0.00004 0.00011 -0.00046 -0.00035 -1.05240 D30 3.13728 0.00023 0.00112 0.00166 0.00278 3.14006 D31 1.02257 0.00052 0.00490 0.00910 0.01399 1.03656 D32 3.13842 -0.00054 0.00029 -0.00130 -0.00100 3.13742 D33 -1.07055 -0.00022 0.00157 0.00107 0.00263 -1.06792 D34 3.10864 0.00067 0.00603 0.00928 0.01532 3.12396 D35 -1.05869 -0.00039 0.00143 -0.00111 0.00032 -1.05836 D36 1.01553 -0.00007 0.00270 0.00125 0.00396 1.01949 D37 -1.08096 0.00054 0.00568 0.00819 0.01386 -1.06710 D38 1.03489 -0.00052 0.00108 -0.00221 -0.00113 1.03377 D39 3.10911 -0.00020 0.00235 0.00016 0.00251 3.11161 Item Value Threshold Converged? Maximum Force 0.005894 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.036723 0.001800 NO RMS Displacement 0.010942 0.001200 NO Predicted change in Energy=-1.488578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742403 0.226916 1.244243 2 1 0 0.348395 0.234444 1.221697 3 1 0 -1.124241 1.248066 1.232105 4 1 0 -1.096130 -0.309183 2.122550 5 6 0 -0.735131 -1.914784 -0.002965 6 1 0 -1.107368 -2.372842 -0.928803 7 1 0 0.360823 -1.853684 -0.029793 8 6 0 -0.738080 0.214067 -1.227342 9 1 0 -1.108260 -0.305739 -2.112259 10 1 0 -1.104687 1.240778 -1.221842 11 1 0 0.352882 0.211186 -1.217342 12 6 0 -2.760691 -0.486678 0.008373 13 1 0 -3.104918 0.547754 0.020727 14 1 0 -3.109482 -0.986867 -0.896372 15 1 0 -3.107087 -1.021418 0.890427 16 7 0 -1.247399 -0.485219 0.008146 17 8 0 -1.229278 -2.511888 1.148880 18 1 0 -0.937686 -3.433529 1.200961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091057 0.000000 3 H 1.090273 1.787791 0.000000 4 H 1.088094 1.787098 1.794075 0.000000 5 C 2.478398 2.700557 3.417664 2.688139 0.000000 6 H 3.407942 3.679923 4.216727 3.683690 1.097977 7 H 2.677531 2.434473 3.663149 3.023372 1.097984 8 C 2.471622 2.679297 2.695766 3.409365 2.455833 9 H 3.418139 3.678166 3.687728 4.234828 2.679062 10 H 2.690863 3.015798 2.454036 3.686111 3.402911 11 H 2.694308 2.439154 3.042500 3.677676 2.679223 12 C 2.471857 3.414467 2.680453 2.696667 2.478408 13 H 2.679814 3.669586 2.425068 3.031045 3.417681 14 H 3.414463 4.234941 3.669676 3.691440 2.701249 15 H 2.697267 3.691515 3.032982 2.463606 2.687457 16 N 1.513305 2.130066 2.125446 2.127105 1.518617 17 O 2.783377 3.168074 3.762341 2.411985 1.388330 18 H 3.665906 3.886960 4.685414 3.261284 1.948602 6 7 8 9 10 6 H 0.000000 7 H 1.798146 0.000000 8 C 2.630133 2.630078 0.000000 9 H 2.381908 2.981779 1.091013 0.000000 10 H 3.625483 3.625520 1.090214 1.784536 0.000000 11 H 2.982077 2.382021 1.091011 1.789699 1.784541 12 C 2.677572 3.407934 2.471638 2.694503 2.690703 13 H 3.663563 4.216731 2.696469 3.043801 2.454625 14 H 2.435249 3.680401 2.678681 2.438689 3.014554 15 H 3.022386 3.683188 3.409334 3.677448 3.686301 16 N 2.112014 2.111994 1.508257 2.132531 2.124218 17 O 2.085895 2.085887 3.649457 3.939132 4.440534 18 H 2.385318 2.386795 4.386508 4.559560 5.267543 11 12 13 14 15 11 H 0.000000 12 C 3.418147 0.000000 13 H 3.688153 1.090273 0.000000 14 H 3.677814 1.091058 1.787778 0.000000 15 H 4.234782 1.088097 1.794068 1.787134 0.000000 16 N 2.132534 1.513292 2.125457 2.130060 2.127056 17 O 3.939209 2.783425 3.761936 3.169213 2.411320 18 H 4.560450 3.664634 4.684064 3.886085 3.258989 16 17 18 16 N 0.000000 17 O 2.325723 0.000000 18 H 3.195506 0.968071 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 6 0 0.414013 -0.876561 -1.234722 2 1 0 0.409561 -0.234898 -2.117136 3 1 0 1.325715 -1.473990 -1.210764 4 1 0 -0.467817 -1.513975 -1.229505 5 6 0 -0.877639 0.841778 -0.001270 6 1 0 -0.833290 1.471689 0.896950 7 1 0 -0.833032 1.469246 -0.901194 8 6 0 1.576883 0.922009 -0.001112 9 1 0 1.547429 1.546809 0.892794 10 1 0 2.484793 0.318465 -0.000006 11 1 0 1.547809 1.544117 -0.896903 12 6 0 0.413739 -0.873217 1.237132 13 1 0 1.324738 -1.471761 1.214303 14 1 0 0.410536 -0.229152 2.117801 15 1 0 -0.468822 -1.509638 1.234097 16 7 0 0.384906 -0.002127 0.000029 17 8 0 -1.940289 -0.051660 -0.000224 18 1 0 -2.781627 0.427202 0.000975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686312 2.7336043 2.7233981 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 285.8915296351 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\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000091 0.000095 0.005436 Ang= -0.62 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) = -289.393204543 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 6 0.000122577 0.000043422 -0.000165077 2 1 -0.000360159 0.000039726 -0.000068124 3 1 0.000052347 -0.000342624 0.000035944 4 1 0.000080181 0.000079071 -0.000281768 5 6 0.000092515 -0.001550972 0.000730223 6 1 0.000283479 0.000397942 0.000045444 7 1 -0.000320096 0.000186954 -0.000323313 8 6 -0.000069106 -0.000215007 0.000238500 9 1 0.000043388 0.000065245 0.000391468 10 1 0.000029623 -0.000295891 0.000123082 11 1 -0.000363211 -0.000078961 0.000141989 12 6 0.000069567 0.000030242 -0.000195599 13 1 0.000116705 -0.000319111 0.000068390 14 1 0.000157086 0.000217625 0.000251104 15 1 0.000165800 0.000115063 -0.000230931 16 7 -0.000203362 0.001079427 -0.000291510 17 8 0.000357017 0.000025948 -0.000583642 18 1 -0.000254352 0.000521902 0.000113822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550972 RMS 0.000356328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097789 RMS 0.000240967 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-04 DEPred=-1.49D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 8.4853D-01 1.5162D-01 Trust test= 1.07D+00 RLast= 5.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04704 0.04842 0.05007 0.05618 0.05749 Eigenvalues --- 0.05845 0.05863 0.05873 0.05903 0.05910 Eigenvalues --- 0.06271 0.10430 0.13363 0.14292 0.14467 Eigenvalues --- 0.15237 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16058 0.17408 Eigenvalues --- 0.24968 0.27716 0.28519 0.28878 0.33636 Eigenvalues --- 0.36916 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37729 0.43261 0.55413 RFO step: Lambda=-3.14698641D-05 EMin= 2.27932513D-03 Quartic linear search produced a step of 0.03771. Iteration 1 RMS(Cart)= 0.00797179 RMS(Int)= 0.00005337 Iteration 2 RMS(Cart)= 0.00005500 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R2 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05931 R3 2.05620 -0.00029 -0.00005 -0.00084 -0.00089 2.05531 R4 2.85973 -0.00051 0.00006 -0.00176 -0.00169 2.85804 R5 2.07488 -0.00030 -0.00002 -0.00058 -0.00061 2.07427 R6 2.07489 -0.00030 -0.00002 -0.00058 -0.00061 2.07428 R7 2.86977 0.00045 0.00014 0.00292 0.00306 2.87283 R8 2.62356 -0.00066 -0.00049 -0.00273 -0.00322 2.62034 R9 2.06172 -0.00036 -0.00008 -0.00096 -0.00104 2.06068 R10 2.06021 -0.00029 -0.00007 -0.00073 -0.00080 2.05940 R11 2.06171 -0.00036 -0.00008 -0.00096 -0.00104 2.06068 R12 2.85019 -0.00110 0.00014 -0.00400 -0.00386 2.84633 R13 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R14 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R15 2.05620 -0.00030 -0.00005 -0.00085 -0.00090 2.05531 R16 2.85971 -0.00051 0.00006 -0.00175 -0.00169 2.85802 R17 1.82939 -0.00057 -0.00005 -0.00100 -0.00105 1.82834 A1 1.92138 0.00003 -0.00012 -0.00007 -0.00019 1.92119 A2 1.92313 0.00008 -0.00014 0.00027 0.00012 1.92325 A3 1.89652 -0.00004 0.00014 0.00006 0.00020 1.89672 A4 1.93541 0.00003 -0.00012 -0.00013 -0.00025 1.93516 A5 1.89103 0.00001 0.00020 0.00030 0.00049 1.89152 A6 1.89547 -0.00011 0.00006 -0.00042 -0.00036 1.89511 A7 1.91878 -0.00013 -0.00008 -0.00234 -0.00243 1.91635 A8 1.85931 -0.00007 0.00011 -0.00195 -0.00183 1.85748 A9 1.98176 0.00039 0.00012 0.00342 0.00354 1.98530 A10 1.85928 -0.00007 0.00011 -0.00200 -0.00189 1.85739 A11 1.98174 0.00038 0.00013 0.00333 0.00346 1.98520 A12 1.85327 -0.00057 -0.00041 -0.00114 -0.00154 1.85173 A13 1.91632 0.00016 -0.00019 0.00058 0.00039 1.91671 A14 1.92353 0.00017 -0.00016 0.00079 0.00063 1.92416 A15 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A16 1.91633 0.00016 -0.00019 0.00057 0.00038 1.91671 A17 1.89541 -0.00014 0.00016 -0.00035 -0.00018 1.89523 A18 1.90598 -0.00018 0.00019 -0.00082 -0.00063 1.90535 A19 1.92136 0.00003 -0.00012 -0.00007 -0.00019 1.92117 A20 1.93540 0.00003 -0.00012 -0.00012 -0.00024 1.93516 A21 1.89106 0.00001 0.00020 0.00027 0.00047 1.89152 A22 1.92319 0.00008 -0.00014 0.00026 0.00012 1.92330 A23 1.89652 -0.00004 0.00014 0.00006 0.00020 1.89672 A24 1.89541 -0.00010 0.00006 -0.00040 -0.00034 1.89508 A25 1.91388 -0.00003 -0.00028 0.00000 -0.00028 1.91360 A26 1.91583 -0.00003 0.00025 -0.00035 -0.00009 1.91574 A27 1.91138 0.00006 -0.00006 0.00050 0.00044 1.91181 A28 1.89288 0.00004 0.00013 0.00013 0.00026 1.89314 A29 1.91391 -0.00002 -0.00028 0.00006 -0.00022 1.91368 A30 1.91586 -0.00003 0.00025 -0.00036 -0.00010 1.91576 A31 1.92505 0.00031 0.00015 0.00323 0.00337 1.92842 D1 1.05695 0.00004 -0.00003 0.01649 0.01646 1.07341 D2 -1.02087 0.00002 -0.00017 0.01654 0.01637 -1.00450 D3 -3.12536 0.00004 -0.00060 0.01688 0.01628 -3.10908 D4 -3.13883 0.00006 0.00002 0.01661 0.01663 -3.12220 D5 1.06654 0.00004 -0.00012 0.01666 0.01654 1.08308 D6 -1.03795 0.00006 -0.00055 0.01700 0.01645 -1.02150 D7 -1.03514 0.00004 0.00002 0.01638 0.01641 -1.01873 D8 -3.11296 0.00002 -0.00011 0.01643 0.01631 -3.09664 D9 1.06574 0.00003 -0.00054 0.01677 0.01623 1.08196 D10 -3.11583 0.00013 -0.00021 0.00178 0.00157 -3.11425 D11 -1.02393 0.00011 0.00001 0.00144 0.00145 -1.02247 D12 1.06802 0.00009 0.00023 0.00113 0.00135 1.06937 D13 -1.06803 -0.00009 -0.00019 -0.00284 -0.00303 -1.07106 D14 1.02387 -0.00011 0.00003 -0.00318 -0.00315 1.02072 D15 3.11582 -0.00013 0.00024 -0.00350 -0.00325 3.11257 D16 1.04964 0.00002 -0.00020 -0.00059 -0.00079 1.04885 D17 3.14154 0.00000 0.00002 -0.00093 -0.00091 3.14063 D18 -1.04969 -0.00003 0.00024 -0.00125 -0.00101 -1.05071 D19 1.10226 0.00024 0.00005 0.00121 0.00126 1.10352 D20 -1.10662 -0.00024 -0.00005 -0.00138 -0.00144 -1.10805 D21 3.13944 0.00000 0.00000 -0.00003 -0.00003 3.13941 D22 -3.14043 -0.00002 -0.00009 -0.00013 -0.00022 -3.14065 D23 1.05207 0.00000 0.00003 -0.00001 0.00002 1.05209 D24 -1.03866 0.00002 0.00015 0.00005 0.00019 -1.03846 D25 -1.05108 -0.00002 -0.00011 -0.00011 -0.00022 -1.05130 D26 3.14142 0.00000 0.00001 0.00001 0.00002 3.14144 D27 1.05069 0.00002 0.00013 0.00007 0.00019 1.05089 D28 1.03828 -0.00002 -0.00013 -0.00010 -0.00023 1.03805 D29 -1.05240 0.00000 -0.00001 0.00002 0.00001 -1.05239 D30 3.14006 0.00002 0.00010 0.00008 0.00018 3.14024 D31 1.03656 -0.00005 0.00053 -0.01564 -0.01511 1.02145 D32 3.13742 -0.00006 -0.00004 -0.01528 -0.01532 3.12210 D33 -1.06792 -0.00003 0.00010 -0.01530 -0.01520 -1.08312 D34 3.12396 -0.00003 0.00058 -0.01553 -0.01496 3.10901 D35 -1.05836 -0.00004 0.00001 -0.01518 -0.01517 -1.07353 D36 1.01949 -0.00002 0.00015 -0.01520 -0.01505 1.00444 D37 -1.06710 -0.00003 0.00052 -0.01542 -0.01490 -1.08199 D38 1.03377 -0.00004 -0.00004 -0.01507 -0.01511 1.01866 D39 3.11161 -0.00001 0.00009 -0.01508 -0.01499 3.09663 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.027265 0.001800 NO RMS Displacement 0.007971 0.001200 NO Predicted change in Energy=-1.594228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742302 0.227514 1.242445 2 1 0 0.347593 0.248778 1.212148 3 1 0 -1.136530 1.243439 1.238222 4 1 0 -1.082950 -0.316770 2.120306 5 6 0 -0.735729 -1.916560 -0.001377 6 1 0 -1.107370 -2.373126 -0.927811 7 1 0 0.359775 -1.854443 -0.030943 8 6 0 -0.737446 0.211661 -1.226637 9 1 0 -1.107721 -0.308953 -2.110360 10 1 0 -1.103196 1.238230 -1.222220 11 1 0 0.352952 0.207605 -1.215483 12 6 0 -2.759654 -0.485423 0.006827 13 1 0 -3.103507 0.548305 0.033513 14 1 0 -3.108195 -0.972438 -0.904533 15 1 0 -3.106516 -1.031944 0.880853 16 7 0 -1.247254 -0.484995 0.007643 17 8 0 -1.230469 -2.508856 1.150643 18 1 0 -0.942222 -3.430644 1.208156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 H 1.089742 1.786799 0.000000 4 H 1.087624 1.786351 1.793097 0.000000 5 C 2.478748 2.708306 3.418018 2.679819 0.000000 6 H 3.406848 3.683847 4.215696 3.676984 1.097656 7 H 2.677804 2.443147 3.666959 3.012270 1.097662 8 C 2.469138 2.669525 2.701734 3.405972 2.455726 9 H 3.415059 3.669886 3.691037 4.230746 2.677796 10 H 2.688190 3.001658 2.460674 3.686586 3.402675 11 H 2.690982 2.427986 3.051586 3.669369 2.677939 12 C 2.470776 3.412745 2.672046 2.703066 2.478809 13 H 2.672024 3.659097 2.409053 3.030793 3.418063 14 H 3.412748 4.232515 3.659095 3.698806 2.708441 15 H 2.703052 3.698767 3.030829 2.478414 2.679834 16 N 1.512409 2.129036 2.124634 2.125709 1.520237 17 O 2.781088 3.177831 3.754492 2.401509 1.386626 18 H 3.663777 3.898947 4.678217 3.247773 1.948861 6 7 8 9 10 6 H 0.000000 7 H 1.796084 0.000000 8 C 2.628168 2.627235 0.000000 9 H 2.378914 2.977593 1.090462 0.000000 10 H 3.623340 3.622714 1.089788 1.783981 0.000000 11 H 2.979173 2.378072 1.090463 1.789191 1.783985 12 C 2.677128 3.406829 2.469147 2.691191 2.688009 13 H 3.666533 4.215647 2.701769 3.051925 2.460510 14 H 2.442493 3.683465 2.669512 2.428195 3.001334 15 H 3.011084 3.677371 3.405960 3.669504 3.686448 16 N 2.111796 2.111735 1.506214 2.129882 2.121985 17 O 2.086516 2.086451 3.646333 3.935579 4.437041 18 H 2.389137 2.390601 4.385948 4.559045 5.266026 11 12 13 14 15 11 H 0.000000 12 C 3.415062 0.000000 13 H 3.690959 1.089743 0.000000 14 H 3.669978 1.090524 1.786788 0.000000 15 H 4.230725 1.087621 1.793092 1.786378 0.000000 16 N 2.129881 1.512400 2.124630 2.129030 2.125678 17 O 3.935090 2.782265 3.755327 3.179651 2.402834 18 H 4.559425 3.663411 4.677924 3.898419 3.247316 16 17 18 16 N 0.000000 17 O 2.324380 0.000000 18 H 3.195485 0.967517 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 6 0 0.414084 -0.875194 -1.234445 2 1 0 0.425603 -0.233351 -2.116003 3 1 0 1.317202 -1.484250 -1.203341 4 1 0 -0.475497 -1.500945 -1.237213 5 6 0 -0.879423 0.841816 -0.000383 6 1 0 -0.832654 1.471604 0.897407 7 1 0 -0.832441 1.470882 -0.898677 8 6 0 1.575004 0.921673 -0.001492 9 1 0 1.545104 1.545588 0.892345 10 1 0 2.482806 0.318735 -0.001040 11 1 0 1.544524 1.543383 -0.896845 12 6 0 0.415166 -0.872556 1.236330 13 1 0 1.318231 -1.481717 1.205711 14 1 0 0.427530 -0.228836 2.116509 15 1 0 -0.474433 -1.498263 1.241199 16 7 0 0.385187 -0.001915 0.000030 17 8 0 -1.938630 -0.053065 -0.000228 18 1 0 -2.782233 0.420664 0.001505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734955 2.7364628 2.7265194 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 286.0433665112 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\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 -0.000158 -0.000010 Ang= -0.03 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) = -289.393217597 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 6 0.000110083 -0.000045421 0.000013380 2 1 0.000008032 -0.000032997 -0.000036850 3 1 -0.000005376 0.000010508 -0.000018608 4 1 -0.000095306 0.000001997 0.000022133 5 6 0.000129781 -0.000226585 -0.000061116 6 1 -0.000018464 0.000043312 0.000036603 7 1 -0.000041689 0.000033721 0.000022183 8 6 0.000014737 -0.000033472 -0.000007174 9 1 0.000004971 0.000004038 -0.000016745 10 1 -0.000017721 0.000020594 0.000016269 11 1 0.000006714 0.000006167 -0.000014349 12 6 -0.000013844 -0.000095615 -0.000071105 13 1 0.000008524 0.000014170 -0.000004131 14 1 0.000042004 -0.000019465 -0.000015178 15 1 0.000012251 0.000033854 0.000094515 16 7 -0.000131746 0.000400721 -0.000017498 17 8 0.000001093 -0.000159277 0.000067364 18 1 -0.000014046 0.000043751 -0.000009692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400721 RMS 0.000080094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268464 RMS 0.000046139 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-05 DEPred=-1.59D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 8.4853D-01 2.0391D-01 Trust test= 8.19D-01 RLast= 6.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00298 0.01295 Eigenvalues --- 0.04653 0.04841 0.04858 0.05627 0.05749 Eigenvalues --- 0.05849 0.05874 0.05876 0.05900 0.05906 Eigenvalues --- 0.06240 0.10002 0.13353 0.14295 0.14427 Eigenvalues --- 0.15187 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16200 0.17480 Eigenvalues --- 0.23470 0.27474 0.28519 0.28863 0.34375 Eigenvalues --- 0.36712 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37300 Eigenvalues --- 0.37541 0.44344 0.55264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.71283745D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84748 0.15252 Iteration 1 RMS(Cart)= 0.00340835 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00001009 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 2.06079 0.00001 0.00015 -0.00020 -0.00005 2.06074 R2 2.05931 0.00001 0.00015 -0.00020 -0.00005 2.05927 R3 2.05531 0.00005 0.00014 -0.00008 0.00006 2.05537 R4 2.85804 -0.00004 0.00026 -0.00053 -0.00027 2.85777 R5 2.07427 -0.00004 0.00009 -0.00020 -0.00011 2.07416 R6 2.07428 -0.00004 0.00009 -0.00020 -0.00011 2.07418 R7 2.87283 0.00027 -0.00047 0.00145 0.00098 2.87382 R8 2.62034 0.00010 0.00049 -0.00075 -0.00026 2.62008 R9 2.06068 0.00001 0.00016 -0.00021 -0.00005 2.06062 R10 2.05940 0.00003 0.00012 -0.00012 0.00000 2.05940 R11 2.06068 0.00001 0.00016 -0.00022 -0.00006 2.06062 R12 2.84633 0.00002 0.00059 -0.00080 -0.00021 2.84612 R13 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R14 2.06079 0.00001 0.00015 -0.00021 -0.00005 2.06074 R15 2.05531 0.00006 0.00014 -0.00006 0.00007 2.05538 R16 2.85802 -0.00005 0.00026 -0.00055 -0.00029 2.85773 R17 1.82834 -0.00005 0.00016 -0.00032 -0.00016 1.82819 A1 1.92119 0.00003 0.00003 0.00012 0.00015 1.92134 A2 1.92325 0.00006 -0.00002 0.00045 0.00043 1.92368 A3 1.89672 -0.00005 -0.00003 -0.00014 -0.00017 1.89655 A4 1.93516 0.00000 0.00004 -0.00020 -0.00016 1.93500 A5 1.89152 -0.00002 -0.00007 0.00001 -0.00006 1.89145 A6 1.89511 -0.00003 0.00006 -0.00025 -0.00019 1.89492 A7 1.91635 0.00005 0.00037 -0.00036 0.00002 1.91636 A8 1.85748 -0.00008 0.00028 -0.00083 -0.00055 1.85693 A9 1.98530 -0.00004 -0.00054 0.00076 0.00022 1.98553 A10 1.85739 -0.00007 0.00029 -0.00075 -0.00046 1.85693 A11 1.98520 -0.00003 -0.00053 0.00091 0.00038 1.98558 A12 1.85173 0.00018 0.00024 0.00004 0.00027 1.85200 A13 1.91671 0.00000 -0.00006 0.00001 -0.00004 1.91666 A14 1.92416 -0.00002 -0.00010 0.00006 -0.00003 1.92412 A15 1.90535 0.00002 0.00009 0.00006 0.00016 1.90551 A16 1.91671 0.00000 -0.00006 0.00002 -0.00004 1.91667 A17 1.89523 -0.00004 0.00003 -0.00023 -0.00021 1.89502 A18 1.90535 0.00002 0.00010 0.00007 0.00017 1.90552 A19 1.92117 0.00003 0.00003 0.00012 0.00015 1.92132 A20 1.93516 0.00000 0.00004 -0.00021 -0.00017 1.93498 A21 1.89152 -0.00001 -0.00007 0.00005 -0.00002 1.89150 A22 1.92330 0.00006 -0.00002 0.00043 0.00042 1.92372 A23 1.89672 -0.00005 -0.00003 -0.00013 -0.00016 1.89656 A24 1.89508 -0.00004 0.00005 -0.00028 -0.00022 1.89485 A25 1.91360 -0.00001 0.00004 -0.00037 -0.00032 1.91328 A26 1.91574 0.00000 0.00001 0.00024 0.00025 1.91599 A27 1.91181 0.00003 -0.00007 0.00036 0.00030 1.91211 A28 1.89314 0.00000 -0.00004 -0.00003 -0.00007 1.89308 A29 1.91368 -0.00002 0.00003 -0.00046 -0.00043 1.91325 A30 1.91576 0.00001 0.00002 0.00025 0.00026 1.91602 A31 1.92842 -0.00001 -0.00051 0.00071 0.00020 1.92862 D1 1.07341 -0.00001 -0.00251 -0.00417 -0.00668 1.06673 D2 -1.00450 -0.00001 -0.00250 -0.00406 -0.00656 -1.01105 D3 -3.10908 -0.00003 -0.00248 -0.00474 -0.00723 -3.11630 D4 -3.12220 -0.00001 -0.00254 -0.00410 -0.00664 -3.12884 D5 1.08308 -0.00001 -0.00252 -0.00399 -0.00652 1.07656 D6 -1.02150 -0.00003 -0.00251 -0.00468 -0.00719 -1.02868 D7 -1.01873 -0.00003 -0.00250 -0.00448 -0.00698 -1.02572 D8 -3.09664 -0.00003 -0.00249 -0.00437 -0.00686 -3.10350 D9 1.08196 -0.00005 -0.00248 -0.00506 -0.00753 1.07443 D10 -3.11425 0.00002 -0.00024 0.00203 0.00179 -3.11247 D11 -1.02247 0.00001 -0.00022 0.00209 0.00186 -1.02061 D12 1.06937 0.00001 -0.00021 0.00210 0.00189 1.07126 D13 -1.07106 0.00000 0.00046 0.00086 0.00132 -1.06974 D14 1.02072 -0.00001 0.00048 0.00092 0.00140 1.02212 D15 3.11257 -0.00001 0.00050 0.00093 0.00142 3.11399 D16 1.04885 0.00002 0.00012 0.00155 0.00167 1.05052 D17 3.14063 0.00001 0.00014 0.00161 0.00175 -3.14081 D18 -1.05071 0.00000 0.00015 0.00162 0.00177 -1.04894 D19 1.10352 0.00000 -0.00019 0.00035 0.00016 1.10368 D20 -1.10805 0.00000 0.00022 -0.00061 -0.00039 -1.10844 D21 3.13941 -0.00001 0.00001 -0.00022 -0.00021 3.13919 D22 -3.14065 -0.00001 0.00003 -0.00030 -0.00026 -3.14092 D23 1.05209 0.00000 0.00000 0.00002 0.00002 1.05211 D24 -1.03846 0.00002 -0.00003 0.00046 0.00043 -1.03803 D25 -1.05130 -0.00002 0.00003 -0.00038 -0.00035 -1.05165 D26 3.14144 0.00000 0.00000 -0.00006 -0.00007 3.14137 D27 1.05089 0.00002 -0.00003 0.00037 0.00034 1.05123 D28 1.03805 -0.00002 0.00004 -0.00046 -0.00042 1.03763 D29 -1.05239 -0.00001 0.00000 -0.00014 -0.00014 -1.05253 D30 3.14024 0.00002 -0.00003 0.00030 0.00027 3.14051 D31 1.02145 0.00002 0.00230 0.00437 0.00668 1.02813 D32 3.12210 0.00001 0.00234 0.00386 0.00620 3.12830 D33 -1.08312 0.00000 0.00232 0.00370 0.00602 -1.07710 D34 3.10901 0.00002 0.00228 0.00447 0.00676 3.11576 D35 -1.07353 0.00001 0.00231 0.00396 0.00627 -1.06725 D36 1.00444 0.00001 0.00230 0.00380 0.00609 1.01053 D37 -1.08199 0.00005 0.00227 0.00476 0.00703 -1.07496 D38 1.01866 0.00003 0.00230 0.00425 0.00655 1.02521 D39 3.09663 0.00003 0.00229 0.00408 0.00637 3.10300 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012217 0.001800 NO RMS Displacement 0.003408 0.001200 NO Predicted change in Energy=-1.612219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742098 0.227365 1.242665 2 1 0 0.347944 0.242738 1.215214 3 1 0 -1.131003 1.245297 1.235582 4 1 0 -1.088422 -0.313593 2.120398 5 6 0 -0.735131 -1.916390 -0.001757 6 1 0 -1.105558 -2.371730 -0.929210 7 1 0 0.360296 -1.853390 -0.030204 8 6 0 -0.738153 0.212481 -1.226438 9 1 0 -1.108472 -0.307945 -2.110219 10 1 0 -1.104379 1.238881 -1.221552 11 1 0 0.352221 0.208975 -1.215717 12 6 0 -2.759562 -0.486107 0.007507 13 1 0 -3.104169 0.547480 0.028147 14 1 0 -3.107873 -0.978903 -0.900796 15 1 0 -3.105478 -1.027418 0.885192 16 7 0 -1.247317 -0.484511 0.007783 17 8 0 -1.230959 -2.510069 1.148916 18 1 0 -0.942629 -3.431780 1.205878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090496 0.000000 3 H 1.089717 1.786847 0.000000 4 H 1.087654 1.786620 1.793000 0.000000 5 C 2.478774 2.704794 3.418185 2.682782 0.000000 6 H 3.406529 3.680580 4.215431 3.679176 1.097597 7 H 2.676753 2.438231 3.664430 3.015767 1.097606 8 C 2.469150 2.672487 2.698626 3.405988 2.456002 9 H 3.415058 3.671908 3.688829 4.230669 2.678077 10 H 2.688266 3.006555 2.457286 3.684977 3.402937 11 H 2.691006 2.431170 3.046767 3.671267 2.678285 12 C 2.470792 3.412677 2.675468 2.699403 2.478733 13 H 2.675239 3.663206 2.416243 3.030214 3.418171 14 H 3.412682 4.232325 3.663221 3.694379 2.705006 15 H 2.699598 3.694365 3.030933 2.470586 2.682442 16 N 1.512265 2.128765 2.124442 2.125466 1.520758 17 O 2.782322 3.174158 3.757696 2.405952 1.386488 18 H 3.664820 3.894580 4.680963 3.252798 1.948806 6 7 8 9 10 6 H 0.000000 7 H 1.796000 0.000000 8 C 2.627067 2.627811 0.000000 9 H 2.377814 2.978614 1.090436 0.000000 10 H 3.622427 3.623082 1.089790 1.783933 0.000000 11 H 2.977792 2.378835 1.090432 1.789124 1.783935 12 C 2.677451 3.406523 2.469158 2.691209 2.688084 13 H 3.665074 4.215459 2.698933 3.047485 2.457425 14 H 2.439271 3.681148 2.672267 2.431151 3.005900 15 H 3.016440 3.678555 3.405959 3.671262 3.684952 16 N 2.111788 2.111799 1.506104 2.129880 2.121739 17 O 2.086497 2.086539 3.646566 3.935266 4.437315 18 H 2.389320 2.390989 4.386184 4.558766 5.266275 11 12 13 14 15 11 H 0.000000 12 C 3.415056 0.000000 13 H 3.688959 1.089716 0.000000 14 H 3.671850 1.090497 1.786839 0.000000 15 H 4.230623 1.087661 1.792995 1.786648 0.000000 16 N 2.129882 1.512245 2.124457 2.128757 2.125407 17 O 3.935880 2.781342 3.756813 3.173105 2.404501 18 H 4.560247 3.662557 4.679082 3.891395 3.249878 16 17 18 16 N 0.000000 17 O 2.324938 0.000000 18 H 3.196038 0.967434 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 6 0 0.415342 -0.876509 -1.233463 2 1 0 0.420635 -0.235452 -2.115619 3 1 0 1.321816 -1.480616 -1.204432 4 1 0 -0.470768 -1.507223 -1.232437 5 6 0 -0.879592 0.841735 -0.002568 6 1 0 -0.832362 1.473588 0.893675 7 1 0 -0.832031 1.468573 -0.902318 8 6 0 1.575110 0.921631 -0.001256 9 1 0 1.544332 1.546534 0.891829 10 1 0 2.482905 0.318683 0.000828 11 1 0 1.545654 1.542354 -0.897290 12 6 0 0.413797 -0.871137 1.237323 13 1 0 1.320010 -1.475793 1.211806 14 1 0 0.418546 -0.226261 2.116696 15 1 0 -0.472608 -1.501446 1.238142 16 7 0 0.385559 -0.002119 0.000029 17 8 0 -1.938825 -0.052898 -0.000222 18 1 0 -2.782381 0.420749 0.000472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738562 2.7361673 2.7262762 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 286.0403746538 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\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000578 0.000324 -0.000125 Ang= 0.08 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) = -289.393218899 A.U. after 7 cycles NFock= 7 Conv=0.29D-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 6 0.000020724 -0.000036963 -0.000005994 2 1 0.000015487 0.000004099 -0.000007824 3 1 -0.000031765 0.000036968 0.000003697 4 1 -0.000002456 -0.000004788 0.000028879 5 6 0.000080032 -0.000018719 -0.000152259 6 1 -0.000027817 -0.000014142 0.000020280 7 1 -0.000002857 -0.000000863 0.000037936 8 6 0.000008034 0.000002101 -0.000011098 9 1 -0.000007160 -0.000012575 -0.000024640 10 1 -0.000005327 0.000023124 0.000000109 11 1 0.000032725 -0.000003072 -0.000003834 12 6 -0.000001124 -0.000034694 -0.000003121 13 1 -0.000002557 0.000048523 0.000010889 14 1 -0.000000932 -0.000005714 -0.000016287 15 1 -0.000023474 -0.000003131 0.000003678 16 7 -0.000038717 0.000053786 0.000030830 17 8 -0.000033138 -0.000005226 0.000104296 18 1 0.000020320 -0.000028715 -0.000015537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152259 RMS 0.000034489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092467 RMS 0.000020464 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.30D-06 DEPred=-1.61D-06 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 8.4853D-01 8.6645D-02 Trust test= 8.08D-01 RLast= 2.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00375 0.01295 Eigenvalues --- 0.04614 0.04845 0.04998 0.05658 0.05762 Eigenvalues --- 0.05831 0.05850 0.05876 0.05902 0.05920 Eigenvalues --- 0.06355 0.10022 0.13354 0.14309 0.14467 Eigenvalues --- 0.15377 0.15899 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16015 0.16253 0.17420 Eigenvalues --- 0.22920 0.27726 0.28526 0.28869 0.34538 Eigenvalues --- 0.36490 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37345 Eigenvalues --- 0.37680 0.43757 0.55425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.08928689D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78285 0.18115 0.03600 Iteration 1 RMS(Cart)= 0.00107574 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06074 0.00002 0.00005 -0.00001 0.00003 2.06077 R2 2.05927 0.00005 0.00005 0.00005 0.00010 2.05937 R3 2.05537 0.00003 0.00002 0.00005 0.00007 2.05544 R4 2.85777 0.00002 0.00012 -0.00007 0.00005 2.85782 R5 2.07416 0.00000 0.00005 -0.00007 -0.00002 2.07413 R6 2.07418 0.00000 0.00004 -0.00007 -0.00003 2.07415 R7 2.87382 0.00008 -0.00032 0.00049 0.00017 2.87399 R8 2.62008 0.00009 0.00017 0.00011 0.00028 2.62036 R9 2.06062 0.00003 0.00005 0.00001 0.00006 2.06069 R10 2.05940 0.00002 0.00003 0.00002 0.00005 2.05946 R11 2.06062 0.00003 0.00005 0.00002 0.00007 2.06069 R12 2.84612 0.00005 0.00018 -0.00001 0.00017 2.84630 R13 2.05927 0.00005 0.00005 0.00006 0.00010 2.05937 R14 2.06074 0.00002 0.00005 -0.00001 0.00004 2.06078 R15 2.05538 0.00001 0.00002 0.00002 0.00004 2.05542 R16 2.85773 0.00003 0.00012 -0.00004 0.00008 2.85781 R17 1.82819 0.00003 0.00007 -0.00003 0.00004 1.82823 A1 1.92134 0.00001 -0.00002 0.00009 0.00006 1.92140 A2 1.92368 0.00000 -0.00010 0.00016 0.00006 1.92374 A3 1.89655 -0.00001 0.00003 -0.00008 -0.00005 1.89650 A4 1.93500 -0.00001 0.00004 -0.00011 -0.00007 1.93493 A5 1.89145 -0.00001 0.00000 -0.00009 -0.00009 1.89136 A6 1.89492 0.00002 0.00005 0.00003 0.00008 1.89500 A7 1.91636 0.00002 0.00008 0.00023 0.00031 1.91668 A8 1.85693 0.00001 0.00019 -0.00007 0.00012 1.85705 A9 1.98553 -0.00001 -0.00018 0.00008 -0.00010 1.98543 A10 1.85693 0.00000 0.00017 -0.00017 -0.00001 1.85692 A11 1.98558 -0.00003 -0.00021 -0.00011 -0.00031 1.98526 A12 1.85200 0.00002 0.00000 0.00002 0.00001 1.85202 A13 1.91666 0.00000 0.00000 0.00003 0.00002 1.91668 A14 1.92412 0.00000 -0.00002 -0.00001 -0.00003 1.92410 A15 1.90551 0.00000 -0.00001 0.00003 0.00001 1.90552 A16 1.91667 0.00000 0.00000 0.00002 0.00002 1.91669 A17 1.89502 0.00000 0.00005 -0.00008 -0.00003 1.89500 A18 1.90552 0.00000 -0.00001 0.00002 0.00001 1.90552 A19 1.92132 0.00001 -0.00003 0.00008 0.00006 1.92138 A20 1.93498 -0.00001 0.00005 -0.00009 -0.00004 1.93494 A21 1.89150 -0.00002 -0.00001 -0.00015 -0.00016 1.89134 A22 1.92372 -0.00001 -0.00009 0.00014 0.00004 1.92376 A23 1.89656 -0.00001 0.00003 -0.00009 -0.00006 1.89650 A24 1.89485 0.00004 0.00006 0.00010 0.00016 1.89501 A25 1.91328 -0.00001 0.00008 -0.00012 -0.00004 1.91324 A26 1.91599 0.00001 -0.00005 0.00005 0.00000 1.91599 A27 1.91211 0.00000 -0.00008 0.00013 0.00005 1.91216 A28 1.89308 -0.00001 0.00000 -0.00011 -0.00010 1.89297 A29 1.91325 0.00002 0.00010 0.00001 0.00012 1.91337 A30 1.91602 -0.00001 -0.00005 0.00003 -0.00002 1.91600 A31 1.92862 -0.00004 -0.00016 -0.00012 -0.00029 1.92833 D1 1.06673 0.00000 0.00086 0.00025 0.00111 1.06784 D2 -1.01105 0.00001 0.00083 0.00043 0.00126 -1.00979 D3 -3.11630 0.00001 0.00098 0.00027 0.00125 -3.11505 D4 -3.12884 0.00000 0.00084 0.00026 0.00110 -3.12774 D5 1.07656 0.00001 0.00082 0.00044 0.00126 1.07782 D6 -1.02868 0.00001 0.00097 0.00028 0.00125 -1.02744 D7 -1.02572 -0.00001 0.00093 0.00009 0.00101 -1.02471 D8 -3.10350 0.00000 0.00090 0.00027 0.00117 -3.10234 D9 1.07443 0.00001 0.00105 0.00011 0.00116 1.07559 D10 -3.11247 -0.00001 -0.00044 -0.00173 -0.00218 -3.11464 D11 -1.02061 -0.00001 -0.00046 -0.00181 -0.00227 -1.02288 D12 1.07126 -0.00002 -0.00046 -0.00183 -0.00229 1.06897 D13 -1.06974 0.00001 -0.00018 -0.00159 -0.00177 -1.07150 D14 1.02212 0.00001 -0.00019 -0.00167 -0.00186 1.02026 D15 3.11399 0.00001 -0.00019 -0.00168 -0.00188 3.11211 D16 1.05052 -0.00001 -0.00033 -0.00180 -0.00213 1.04839 D17 -3.14081 -0.00001 -0.00035 -0.00187 -0.00222 3.14016 D18 -1.04894 -0.00002 -0.00035 -0.00189 -0.00224 -1.05118 D19 1.10368 -0.00001 -0.00008 0.00008 0.00000 1.10368 D20 -1.10844 0.00000 0.00014 -0.00021 -0.00007 -1.10852 D21 3.13919 0.00001 0.00005 0.00005 0.00010 3.13929 D22 -3.14092 0.00000 0.00007 0.00027 0.00034 -3.14058 D23 1.05211 0.00001 0.00000 0.00046 0.00046 1.05257 D24 -1.03803 0.00000 -0.00010 0.00049 0.00039 -1.03764 D25 -1.05165 0.00000 0.00008 0.00027 0.00036 -1.05129 D26 3.14137 0.00001 0.00001 0.00046 0.00047 -3.14134 D27 1.05123 0.00000 -0.00008 0.00049 0.00041 1.05164 D28 1.03763 0.00000 0.00010 0.00026 0.00036 1.03799 D29 -1.05253 0.00001 0.00003 0.00045 0.00048 -1.05205 D30 3.14051 0.00000 -0.00006 0.00048 0.00041 3.14092 D31 1.02813 0.00000 -0.00091 0.00042 -0.00049 1.02764 D32 3.12830 0.00000 -0.00079 0.00036 -0.00044 3.12786 D33 -1.07710 0.00000 -0.00076 0.00025 -0.00051 -1.07761 D34 3.11576 -0.00001 -0.00093 0.00038 -0.00055 3.11522 D35 -1.06725 0.00000 -0.00082 0.00032 -0.00049 -1.06775 D36 1.01053 -0.00001 -0.00078 0.00022 -0.00057 1.00997 D37 -1.07496 0.00000 -0.00099 0.00055 -0.00044 -1.07540 D38 1.02521 0.00000 -0.00088 0.00049 -0.00039 1.02483 D39 3.10300 0.00000 -0.00084 0.00039 -0.00046 3.10254 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003841 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-1.725170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742405 0.227068 1.242832 2 1 0 0.347634 0.243266 1.214966 3 1 0 -1.132153 1.244738 1.236332 4 1 0 -1.088062 -0.314525 2.120482 5 6 0 -0.735456 -1.916577 -0.001892 6 1 0 -1.107590 -2.372554 -0.928333 7 1 0 0.359919 -1.853695 -0.031984 8 6 0 -0.737825 0.212478 -1.226367 9 1 0 -1.108347 -0.307558 -2.110334 10 1 0 -1.103507 1.239100 -1.221251 11 1 0 0.352584 0.208363 -1.215562 12 6 0 -2.759799 -0.485805 0.007010 13 1 0 -3.104029 0.547954 0.028167 14 1 0 -3.107901 -0.977946 -0.901752 15 1 0 -3.106268 -1.027497 0.884268 16 7 0 -1.247512 -0.484556 0.007727 17 8 0 -1.229296 -2.509601 1.150150 18 1 0 -0.940729 -3.431273 1.206930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090515 0.000000 3 H 1.089770 1.786945 0.000000 4 H 1.087691 1.786704 1.793032 0.000000 5 C 2.478831 2.705319 3.418258 2.682420 0.000000 6 H 3.406662 3.681564 4.215588 3.678469 1.097584 7 H 2.677657 2.439729 3.665405 3.016422 1.097591 8 C 2.469246 2.671942 2.699249 3.406140 2.456057 9 H 3.415181 3.671635 3.689223 4.230870 2.678342 10 H 2.688179 3.005436 2.457756 3.685263 3.403027 11 H 2.691291 2.430783 3.047999 3.671247 2.678096 12 C 2.470896 3.412747 2.674929 2.700149 2.478942 13 H 2.675004 3.662690 2.415256 3.030804 3.418326 14 H 3.412751 4.232324 3.662691 3.695101 2.705415 15 H 2.700065 3.695083 3.030533 2.471783 2.682629 16 N 1.512291 2.128765 2.124438 2.125574 1.520848 17 O 2.781188 3.173197 3.756584 2.404132 1.386635 18 H 3.663889 3.893864 4.680020 3.251216 1.948767 6 7 8 9 10 6 H 0.000000 7 H 1.796173 0.000000 8 C 2.628296 2.626911 0.000000 9 H 2.379356 2.977564 1.090469 0.000000 10 H 3.623514 3.622341 1.089818 1.783996 0.000000 11 H 2.979218 2.377603 1.090470 1.789165 1.783998 12 C 2.676655 3.406653 2.469251 2.691136 2.688350 13 H 3.664700 4.215504 2.699133 3.047595 2.457807 14 H 2.438623 3.680925 2.672030 2.430701 3.005822 15 H 3.014865 3.679209 3.406148 3.671191 3.685339 16 N 2.111947 2.111860 1.506196 2.129995 2.121819 17 O 2.086548 2.086446 3.646791 3.936290 4.437580 18 H 2.389158 2.390679 4.386231 4.559598 5.266397 11 12 13 14 15 11 H 0.000000 12 C 3.415184 0.000000 13 H 3.689221 1.089771 0.000000 14 H 3.671615 1.090516 1.786934 0.000000 15 H 4.230874 1.087682 1.793031 1.786708 0.000000 16 N 2.129995 1.512288 2.124418 2.128763 2.125578 17 O 3.935259 2.782976 3.757939 3.175756 2.406315 18 H 4.559394 3.663960 4.680128 3.893840 3.251432 16 17 18 16 N 0.000000 17 O 2.325138 0.000000 18 H 3.196145 0.967458 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 6 0 0.413771 -0.874454 -1.235013 2 1 0 0.419091 -0.231821 -2.116044 3 1 0 1.319780 -1.479426 -1.207521 4 1 0 -0.472874 -1.504479 -1.234540 5 6 0 -0.879656 0.841741 0.000432 6 1 0 -0.832515 1.470500 0.898836 7 1 0 -0.832330 1.471406 -0.897338 8 6 0 1.575096 0.921782 -0.001304 9 1 0 1.545669 1.544943 0.893081 10 1 0 2.482964 0.318890 -0.001857 11 1 0 1.544155 1.544307 -0.896083 12 6 0 0.415586 -0.873241 1.235882 13 1 0 1.321666 -1.478077 1.207734 14 1 0 0.422026 -0.229746 2.116279 15 1 0 -0.470943 -1.503413 1.237242 16 7 0 0.385575 -0.002158 0.000030 17 8 0 -1.939007 -0.052983 -0.000252 18 1 0 -2.782443 0.420920 0.002042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734472 2.7358647 2.7259489 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 286.0268147326 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\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000878 -0.000417 -0.000014 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) = -289.393218999 A.U. after 6 cycles NFock= 6 Conv=0.93D-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 6 0.000005123 -0.000004879 -0.000001189 2 1 0.000002299 0.000001070 0.000002118 3 1 -0.000004592 0.000010134 -0.000002261 4 1 0.000005323 0.000007272 -0.000001885 5 6 0.000043153 -0.000013971 -0.000027412 6 1 -0.000009454 0.000002405 0.000007599 7 1 -0.000001429 0.000002662 0.000011943 8 6 -0.000005500 -0.000001669 0.000002351 9 1 -0.000001695 -0.000006829 -0.000004872 10 1 -0.000002853 0.000004998 -0.000003084 11 1 0.000003284 0.000000581 0.000002308 12 6 0.000022417 -0.000008559 -0.000009787 13 1 -0.000009585 0.000007037 0.000006399 14 1 -0.000003170 0.000002958 -0.000002075 15 1 -0.000000177 -0.000005693 0.000008495 16 7 -0.000012491 0.000012437 0.000010172 17 8 -0.000032293 0.000005237 0.000005945 18 1 0.000001639 -0.000015190 -0.000004766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043153 RMS 0.000010817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018693 RMS 0.000007062 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.00D-07 DEPred=-1.73D-07 R= 5.82D-01 Trust test= 5.82D-01 RLast= 7.51D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00328 0.00524 0.01300 Eigenvalues --- 0.04526 0.04876 0.04921 0.05564 0.05762 Eigenvalues --- 0.05849 0.05871 0.05875 0.05901 0.06063 Eigenvalues --- 0.06163 0.09946 0.13354 0.14421 0.14495 Eigenvalues --- 0.14944 0.15855 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16201 0.16385 0.17454 Eigenvalues --- 0.22051 0.27598 0.28442 0.28630 0.33603 Eigenvalues --- 0.35922 0.36886 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37248 0.37337 Eigenvalues --- 0.37480 0.41863 0.55258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.79815021D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.55963 0.32992 0.09163 0.01881 Iteration 1 RMS(Cart)= 0.00068318 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 0.00000 0.00001 0.00000 0.00001 2.06079 R2 2.05937 0.00001 -0.00002 0.00007 0.00005 2.05941 R3 2.05544 -0.00001 -0.00002 0.00003 0.00001 2.05545 R4 2.85782 0.00001 0.00004 -0.00001 0.00003 2.85784 R5 2.07413 0.00000 0.00003 -0.00005 -0.00002 2.07411 R6 2.07415 0.00000 0.00004 -0.00005 -0.00002 2.07413 R7 2.87399 0.00002 -0.00024 0.00035 0.00011 2.87410 R8 2.62036 0.00002 -0.00003 0.00015 0.00011 2.62047 R9 2.06069 0.00001 0.00000 0.00003 0.00003 2.06072 R10 2.05946 0.00001 -0.00001 0.00003 0.00002 2.05948 R11 2.06069 0.00000 -0.00001 0.00003 0.00003 2.06071 R12 2.84630 0.00000 0.00002 0.00003 0.00005 2.84635 R13 2.05937 0.00001 -0.00002 0.00007 0.00005 2.05941 R14 2.06078 0.00000 0.00001 0.00000 0.00001 2.06079 R15 2.05542 0.00001 -0.00001 0.00004 0.00003 2.05545 R16 2.85781 -0.00001 0.00003 -0.00002 0.00000 2.85781 R17 1.82823 0.00001 0.00002 0.00001 0.00003 1.82826 A1 1.92140 0.00000 -0.00004 0.00006 0.00002 1.92141 A2 1.92374 0.00000 -0.00008 0.00010 0.00002 1.92376 A3 1.89650 0.00000 0.00004 -0.00005 -0.00001 1.89649 A4 1.93493 0.00000 0.00005 -0.00008 -0.00003 1.93490 A5 1.89136 -0.00001 0.00004 -0.00009 -0.00005 1.89131 A6 1.89500 0.00001 -0.00001 0.00007 0.00006 1.89506 A7 1.91668 0.00001 -0.00009 0.00026 0.00017 1.91685 A8 1.85705 -0.00001 0.00004 -0.00007 -0.00003 1.85702 A9 1.98543 -0.00001 -0.00005 -0.00010 -0.00015 1.98528 A10 1.85692 0.00000 0.00009 -0.00004 0.00004 1.85697 A11 1.98526 0.00001 0.00003 -0.00005 -0.00002 1.98525 A12 1.85202 0.00000 -0.00001 -0.00001 -0.00002 1.85200 A13 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A14 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A15 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90551 A16 1.91669 0.00000 -0.00001 0.00002 0.00001 1.91670 A17 1.89500 0.00000 0.00004 -0.00003 0.00000 1.89500 A18 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90552 A19 1.92138 0.00000 -0.00004 0.00006 0.00002 1.92140 A20 1.93494 0.00000 0.00004 -0.00008 -0.00004 1.93490 A21 1.89134 0.00001 0.00006 -0.00008 -0.00001 1.89132 A22 1.92376 0.00000 -0.00007 0.00009 0.00002 1.92378 A23 1.89650 0.00000 0.00004 -0.00004 0.00000 1.89650 A24 1.89501 -0.00001 -0.00004 0.00005 0.00001 1.89503 A25 1.91324 0.00001 0.00006 0.00000 0.00006 1.91329 A26 1.91599 -0.00001 -0.00003 0.00001 -0.00001 1.91598 A27 1.91216 0.00000 -0.00006 0.00010 0.00003 1.91220 A28 1.89297 0.00000 0.00005 -0.00009 -0.00004 1.89293 A29 1.91337 -0.00001 0.00000 -0.00003 -0.00003 1.91334 A30 1.91600 0.00001 -0.00002 0.00001 0.00000 1.91600 A31 1.92833 -0.00001 0.00004 -0.00016 -0.00012 1.92821 D1 1.06784 0.00000 -0.00006 0.00033 0.00028 1.06811 D2 -1.00979 0.00000 -0.00014 0.00044 0.00030 -1.00949 D3 -3.11505 0.00000 -0.00006 0.00035 0.00029 -3.11476 D4 -3.12774 0.00000 -0.00006 0.00032 0.00026 -3.12748 D5 1.07782 0.00000 -0.00014 0.00043 0.00028 1.07810 D6 -1.02744 0.00000 -0.00007 0.00034 0.00027 -1.02716 D7 -1.02471 0.00000 0.00002 0.00021 0.00022 -1.02448 D8 -3.10234 0.00000 -0.00006 0.00032 0.00025 -3.10208 D9 1.07559 0.00000 0.00002 0.00023 0.00024 1.07584 D10 -3.11464 0.00000 0.00073 0.00051 0.00125 -3.11340 D11 -1.02288 0.00000 0.00077 0.00047 0.00124 -1.02164 D12 1.06897 0.00000 0.00077 0.00041 0.00119 1.07016 D13 -1.07150 0.00001 0.00069 0.00076 0.00145 -1.07005 D14 1.02026 0.00001 0.00072 0.00072 0.00144 1.02170 D15 3.11211 0.00001 0.00073 0.00066 0.00139 3.11350 D16 1.04839 0.00002 0.00077 0.00067 0.00144 1.04984 D17 3.14016 0.00002 0.00080 0.00063 0.00144 3.14159 D18 -1.05118 0.00002 0.00081 0.00057 0.00138 -1.04979 D19 1.10368 0.00001 -0.00004 -0.00002 -0.00006 1.10362 D20 -1.10852 0.00000 0.00010 -0.00026 -0.00016 -1.10867 D21 3.13929 -0.00001 -0.00002 -0.00017 -0.00019 3.13910 D22 -3.14058 0.00000 -0.00012 -0.00012 -0.00024 -3.14082 D23 1.05257 -0.00001 -0.00020 -0.00007 -0.00028 1.05229 D24 -1.03764 0.00000 -0.00022 0.00002 -0.00021 -1.03785 D25 -1.05129 0.00000 -0.00011 -0.00012 -0.00023 -1.05153 D26 -3.14134 -0.00001 -0.00020 -0.00007 -0.00027 3.14158 D27 1.05164 0.00000 -0.00022 0.00002 -0.00020 1.05144 D28 1.03799 0.00000 -0.00011 -0.00011 -0.00022 1.03777 D29 -1.05205 -0.00001 -0.00020 -0.00006 -0.00026 -1.05231 D30 3.14092 0.00000 -0.00021 0.00003 -0.00019 3.14074 D31 1.02764 -0.00001 -0.00024 -0.00043 -0.00067 1.02697 D32 3.12786 0.00000 -0.00020 -0.00039 -0.00060 3.12727 D33 -1.07761 0.00000 -0.00016 -0.00052 -0.00067 -1.07828 D34 3.11522 -0.00001 -0.00022 -0.00043 -0.00065 3.11456 D35 -1.06775 0.00000 -0.00019 -0.00039 -0.00058 -1.06833 D36 1.00997 0.00000 -0.00014 -0.00052 -0.00066 1.00931 D37 -1.07540 -0.00001 -0.00030 -0.00031 -0.00062 -1.07601 D38 1.02483 0.00000 -0.00027 -0.00028 -0.00055 1.02428 D39 3.10254 0.00000 -0.00022 -0.00040 -0.00062 3.10192 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002808 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-7.161046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742179 0.227380 1.242723 2 1 0 0.347852 0.243925 1.214529 3 1 0 -1.132282 1.244940 1.236201 4 1 0 -1.087420 -0.314191 2.120557 5 6 0 -0.735239 -1.916548 -0.001732 6 1 0 -1.106432 -2.372238 -0.928678 7 1 0 0.360161 -1.853635 -0.030498 8 6 0 -0.737949 0.212374 -1.226498 9 1 0 -1.108364 -0.307997 -2.110332 10 1 0 -1.103909 1.238912 -1.221625 11 1 0 0.352474 0.208542 -1.215728 12 6 0 -2.759706 -0.485915 0.007275 13 1 0 -3.104035 0.547825 0.028987 14 1 0 -3.107868 -0.977659 -0.901686 15 1 0 -3.106029 -1.028039 0.884342 16 7 0 -1.247417 -0.484508 0.007807 17 8 0 -1.230434 -2.510030 1.149565 18 1 0 -0.941964 -3.431758 1.206180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090521 0.000000 3 H 1.089795 1.786980 0.000000 4 H 1.087697 1.786725 1.793039 0.000000 5 C 2.478939 2.705554 3.418352 2.682478 0.000000 6 H 3.406710 3.681384 4.215608 3.678825 1.097574 7 H 2.677101 2.439264 3.665117 3.015364 1.097582 8 C 2.469270 2.671811 2.699366 3.406197 2.456088 9 H 3.415215 3.671497 3.689373 4.230946 2.678218 10 H 2.688318 3.005404 2.457997 3.685455 3.403084 11 H 2.691208 2.430519 3.048045 3.671151 2.678230 12 C 2.470939 3.412777 2.674814 2.700369 2.478963 13 H 2.674735 3.662430 2.414777 3.030590 3.418373 14 H 3.412783 4.232332 3.662437 3.695450 2.705697 15 H 2.700426 3.695431 3.030827 2.472365 2.682390 16 N 1.512305 2.128774 2.124429 2.125635 1.520906 17 O 2.782173 3.174819 3.757252 2.405201 1.386695 18 H 3.664770 3.895426 4.680665 3.252148 1.948755 6 7 8 9 10 6 H 0.000000 7 H 1.796266 0.000000 8 C 2.627678 2.627671 0.000000 9 H 2.378529 2.978468 1.090484 0.000000 10 H 3.623013 3.623000 1.089830 1.784025 0.000000 11 H 2.978461 2.378530 1.090483 1.789184 1.784026 12 C 2.677225 3.406708 2.469272 2.691253 2.688287 13 H 3.665284 4.215591 2.699469 3.048248 2.458076 14 H 2.439533 3.681511 2.671740 2.430491 3.005228 15 H 3.015344 3.678724 3.406181 3.671130 3.685464 16 N 2.111967 2.111938 1.506224 2.130024 2.121856 17 O 2.086494 2.086479 3.646876 3.935833 4.437693 18 H 2.388986 2.390685 4.386256 4.559038 5.266462 11 12 13 14 15 11 H 0.000000 12 C 3.415212 0.000000 13 H 3.689429 1.089795 0.000000 14 H 3.671466 1.090522 1.786972 0.000000 15 H 4.230918 1.087697 1.793037 1.786739 0.000000 16 N 2.130025 1.512290 2.124428 2.128768 2.125601 17 O 3.935841 2.782183 3.757201 3.174988 2.405099 18 H 4.559934 3.663270 4.679467 3.893178 3.250326 16 17 18 16 N 0.000000 17 O 2.325219 0.000000 18 H 3.196198 0.967472 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 6 0 0.414905 -0.875757 -1.234093 2 1 0 0.421269 -0.234021 -2.115779 3 1 0 1.320813 -1.480850 -1.204990 4 1 0 -0.471821 -1.505679 -1.233927 5 6 0 -0.879697 0.841750 -0.001488 6 1 0 -0.832667 1.472326 0.895635 7 1 0 -0.832381 1.469440 -0.900629 8 6 0 1.575085 0.921839 -0.001242 9 1 0 1.544715 1.546105 0.892361 10 1 0 2.482996 0.318990 -0.000144 11 1 0 1.545000 1.543278 -0.896821 12 6 0 0.414554 -0.871933 1.236842 13 1 0 1.320369 -1.477259 1.209784 14 1 0 0.420866 -0.227482 2.116548 15 1 0 -0.472272 -1.501712 1.238435 16 7 0 0.385587 -0.002175 0.000030 17 8 0 -1.939075 -0.053034 -0.000242 18 1 0 -2.782478 0.420961 0.001140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732943 2.7357407 2.7258241 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 286.0214660181 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\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000551 0.000269 -0.000006 Ang= 0.07 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) = -289.393219051 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 6 -0.000004163 -0.000000143 -0.000012474 2 1 -0.000003046 0.000002025 0.000003395 3 1 0.000006198 -0.000003947 0.000004210 4 1 -0.000000956 -0.000001531 -0.000005094 5 6 -0.000008415 -0.000010753 0.000012013 6 1 0.000000505 0.000003763 -0.000000495 7 1 -0.000001809 0.000004890 -0.000001319 8 6 -0.000003540 -0.000001483 0.000007581 9 1 -0.000000011 0.000001583 0.000005272 10 1 0.000002030 -0.000002049 -0.000001158 11 1 -0.000004185 -0.000000761 0.000001900 12 6 0.000008656 0.000006327 -0.000001556 13 1 -0.000002176 -0.000006792 -0.000003048 14 1 -0.000002755 0.000001358 0.000003746 15 1 0.000004682 0.000002193 -0.000004025 16 7 0.000001748 -0.000007179 -0.000000420 17 8 0.000009314 0.000016735 -0.000011060 18 1 -0.000002079 -0.000004236 0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016735 RMS 0.000005483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015324 RMS 0.000004426 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.20D-08 DEPred=-7.16D-08 R= 7.26D-01 Trust test= 7.26D-01 RLast= 4.64D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00352 0.00584 0.01285 Eigenvalues --- 0.04499 0.04904 0.04917 0.05572 0.05762 Eigenvalues --- 0.05849 0.05875 0.05882 0.05934 0.06062 Eigenvalues --- 0.06215 0.09760 0.13354 0.14444 0.14715 Eigenvalues --- 0.15251 0.15912 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16164 0.16287 0.16699 0.17441 Eigenvalues --- 0.21483 0.27802 0.28602 0.28703 0.35173 Eigenvalues --- 0.36276 0.36771 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37259 0.37345 Eigenvalues --- 0.37482 0.42205 0.55110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.57962032D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.76340 0.17211 0.06671 0.00160 -0.00382 Iteration 1 RMS(Cart)= 0.00011214 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 -0.00001 0.00000 -0.00001 2.06078 R2 2.05941 -0.00001 -0.00002 0.00001 -0.00001 2.05940 R3 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 R4 2.85784 -0.00001 -0.00002 -0.00001 -0.00003 2.85781 R5 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R6 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R7 2.87410 -0.00001 -0.00002 0.00001 -0.00001 2.87409 R8 2.62047 -0.00002 -0.00006 0.00001 -0.00005 2.62042 R9 2.06072 -0.00001 -0.00002 0.00000 -0.00001 2.06071 R10 2.05948 0.00000 -0.00001 0.00001 -0.00001 2.05948 R11 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R12 2.84635 -0.00001 -0.00004 -0.00001 -0.00005 2.84630 R13 2.05941 -0.00001 -0.00002 0.00001 -0.00001 2.05940 R14 2.06079 0.00000 -0.00001 0.00000 -0.00001 2.06078 R15 2.05545 -0.00001 -0.00001 0.00000 -0.00001 2.05544 R16 2.85781 -0.00001 -0.00001 -0.00001 -0.00003 2.85779 R17 1.82826 0.00000 -0.00001 0.00002 0.00001 1.82826 A1 1.92141 -0.00001 -0.00001 -0.00002 -0.00002 1.92139 A2 1.92376 0.00000 -0.00001 -0.00001 -0.00002 1.92375 A3 1.89649 0.00001 0.00001 0.00003 0.00003 1.89652 A4 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A5 1.89131 0.00001 0.00002 0.00003 0.00005 1.89136 A6 1.89506 -0.00001 -0.00002 -0.00002 -0.00004 1.89501 A7 1.91685 0.00000 -0.00007 0.00006 -0.00001 1.91684 A8 1.85702 0.00000 -0.00001 -0.00001 -0.00002 1.85700 A9 1.98528 0.00001 0.00006 -0.00001 0.00005 1.98533 A10 1.85697 0.00000 -0.00002 -0.00001 -0.00003 1.85694 A11 1.98525 0.00000 0.00004 -0.00001 0.00003 1.98527 A12 1.85200 -0.00001 0.00000 -0.00002 -0.00002 1.85198 A13 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A14 1.92409 0.00000 0.00001 0.00000 0.00001 1.92410 A15 1.90551 0.00000 0.00000 -0.00001 -0.00001 1.90550 A16 1.91670 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.89500 0.00000 0.00000 0.00003 0.00003 1.89503 A18 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A19 1.92140 0.00000 -0.00001 -0.00002 -0.00002 1.92138 A20 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A21 1.89132 0.00001 0.00002 0.00003 0.00005 1.89137 A22 1.92378 0.00000 -0.00001 -0.00001 -0.00002 1.92377 A23 1.89650 0.00001 0.00000 0.00003 0.00003 1.89653 A24 1.89503 -0.00001 -0.00002 -0.00002 -0.00004 1.89499 A25 1.91329 0.00000 -0.00001 -0.00001 -0.00002 1.91328 A26 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A27 1.91220 0.00000 -0.00001 0.00001 0.00000 1.91220 A28 1.89293 0.00000 0.00002 0.00000 0.00002 1.89295 A29 1.91334 0.00000 0.00000 0.00000 0.00000 1.91333 A30 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A31 1.92821 0.00001 0.00006 0.00000 0.00006 1.92827 D1 1.06811 0.00000 -0.00009 -0.00001 -0.00010 1.06802 D2 -1.00949 0.00000 -0.00011 -0.00001 -0.00011 -1.00960 D3 -3.11476 0.00000 -0.00010 -0.00001 -0.00011 -3.11487 D4 -3.12748 0.00000 -0.00008 0.00001 -0.00007 -3.12755 D5 1.07810 0.00000 -0.00010 0.00001 -0.00009 1.07801 D6 -1.02716 0.00000 -0.00010 0.00001 -0.00009 -1.02725 D7 -1.02448 0.00000 -0.00007 0.00000 -0.00007 -1.02455 D8 -3.10208 0.00000 -0.00009 0.00000 -0.00009 -3.10217 D9 1.07584 0.00000 -0.00009 0.00000 -0.00009 1.07575 D10 -3.11340 0.00000 -0.00014 -0.00004 -0.00018 -3.11358 D11 -1.02164 0.00000 -0.00014 -0.00004 -0.00018 -1.02182 D12 1.07016 0.00000 -0.00012 -0.00004 -0.00017 1.06999 D13 -1.07005 0.00000 -0.00024 0.00002 -0.00022 -1.07027 D14 1.02170 0.00000 -0.00023 0.00002 -0.00021 1.02149 D15 3.11350 0.00000 -0.00022 0.00002 -0.00020 3.11330 D16 1.04984 0.00000 -0.00020 -0.00001 -0.00021 1.04962 D17 3.14159 0.00000 -0.00020 -0.00001 -0.00021 3.14138 D18 -1.04979 0.00000 -0.00018 -0.00001 -0.00020 -1.04999 D19 1.10362 0.00000 0.00002 -0.00007 -0.00005 1.10357 D20 -1.10867 -0.00001 0.00004 -0.00014 -0.00010 -1.10877 D21 3.13910 0.00000 0.00004 -0.00010 -0.00006 3.13904 D22 -3.14082 0.00000 0.00003 0.00000 0.00003 -3.14079 D23 1.05229 0.00000 0.00004 0.00000 0.00004 1.05233 D24 -1.03785 0.00000 0.00003 0.00000 0.00003 -1.03782 D25 -1.05153 0.00000 0.00003 0.00000 0.00003 -1.05149 D26 3.14158 0.00000 0.00003 0.00001 0.00004 -3.14157 D27 1.05144 0.00000 0.00002 0.00001 0.00003 1.05147 D28 1.03777 0.00000 0.00003 0.00001 0.00003 1.03780 D29 -1.05231 0.00000 0.00003 0.00001 0.00004 -1.05227 D30 3.14074 0.00000 0.00002 0.00001 0.00003 3.14077 D31 1.02697 0.00000 0.00015 0.00001 0.00016 1.02713 D32 3.12727 0.00000 0.00012 0.00001 0.00013 3.12740 D33 -1.07828 0.00000 0.00015 0.00001 0.00016 -1.07812 D34 3.11456 0.00000 0.00015 0.00003 0.00018 3.11474 D35 -1.06833 0.00000 0.00013 0.00003 0.00015 -1.06818 D36 1.00931 0.00000 0.00015 0.00003 0.00018 1.00949 D37 -1.07601 0.00000 0.00013 0.00002 0.00015 -1.07586 D38 1.02428 0.00000 0.00011 0.00002 0.00013 1.02441 D39 3.10192 0.00000 0.00013 0.00002 0.00015 3.10207 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-5.287690D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5209 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3867 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0898 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5062 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5123 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0889 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2235 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.6608 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.8618 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.364 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.5787 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.8272 -DE/DX = 0.0 ! ! A8 A(6,5,16) 106.3992 -DE/DX = 0.0 ! ! A9 A(6,5,17) 113.7481 -DE/DX = 0.0 ! ! A10 A(7,5,16) 106.3965 -DE/DX = 0.0 ! ! A11 A(7,5,17) 113.7462 -DE/DX = 0.0 ! ! A12 A(16,5,17) 106.1118 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.8184 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.2422 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.1779 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.8185 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.5755 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.178 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0881 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.8616 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.3649 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2247 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.6614 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.5771 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6237 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.7775 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.561 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4568 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.626 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.7784 -DE/DX = 0.0 ! ! A31 A(5,17,18) 110.4785 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 61.1983 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) -57.8396 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -178.4624 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.1913 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) 61.7708 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -58.852 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -58.6985 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -177.7363 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 61.6409 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -178.3845 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.5357 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 61.3158 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -61.3096 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.5393 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 178.3907 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 60.1511 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 180.0 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -60.1486 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) 63.2327 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -63.5222 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 179.8574 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) -179.9555 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) 60.2918 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -59.4644 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -60.248 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -180.0007 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 60.2431 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) 59.4598 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) -60.2929 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) 179.9509 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 58.8412 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) 179.1791 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -61.781 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) 178.4514 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) -61.2107 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 57.8292 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -61.651 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 58.6869 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) 177.7268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742179 0.227380 1.242723 2 1 0 0.347852 0.243925 1.214529 3 1 0 -1.132282 1.244940 1.236201 4 1 0 -1.087420 -0.314191 2.120557 5 6 0 -0.735239 -1.916548 -0.001732 6 1 0 -1.106432 -2.372238 -0.928678 7 1 0 0.360161 -1.853635 -0.030498 8 6 0 -0.737949 0.212374 -1.226498 9 1 0 -1.108364 -0.307997 -2.110332 10 1 0 -1.103909 1.238912 -1.221625 11 1 0 0.352474 0.208542 -1.215728 12 6 0 -2.759706 -0.485915 0.007275 13 1 0 -3.104035 0.547825 0.028987 14 1 0 -3.107868 -0.977659 -0.901686 15 1 0 -3.106029 -1.028039 0.884342 16 7 0 -1.247417 -0.484508 0.007807 17 8 0 -1.230434 -2.510030 1.149565 18 1 0 -0.941964 -3.431758 1.206180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090521 0.000000 3 H 1.089795 1.786980 0.000000 4 H 1.087697 1.786725 1.793039 0.000000 5 C 2.478939 2.705554 3.418352 2.682478 0.000000 6 H 3.406710 3.681384 4.215608 3.678825 1.097574 7 H 2.677101 2.439264 3.665117 3.015364 1.097582 8 C 2.469270 2.671811 2.699366 3.406197 2.456088 9 H 3.415215 3.671497 3.689373 4.230946 2.678218 10 H 2.688318 3.005404 2.457997 3.685455 3.403084 11 H 2.691208 2.430519 3.048045 3.671151 2.678230 12 C 2.470939 3.412777 2.674814 2.700369 2.478963 13 H 2.674735 3.662430 2.414777 3.030590 3.418373 14 H 3.412783 4.232332 3.662437 3.695450 2.705697 15 H 2.700426 3.695431 3.030827 2.472365 2.682390 16 N 1.512305 2.128774 2.124429 2.125635 1.520906 17 O 2.782173 3.174819 3.757252 2.405201 1.386695 18 H 3.664770 3.895426 4.680665 3.252148 1.948755 6 7 8 9 10 6 H 0.000000 7 H 1.796266 0.000000 8 C 2.627678 2.627671 0.000000 9 H 2.378529 2.978468 1.090484 0.000000 10 H 3.623013 3.623000 1.089830 1.784025 0.000000 11 H 2.978461 2.378530 1.090483 1.789184 1.784026 12 C 2.677225 3.406708 2.469272 2.691253 2.688287 13 H 3.665284 4.215591 2.699469 3.048248 2.458076 14 H 2.439533 3.681511 2.671740 2.430491 3.005228 15 H 3.015344 3.678724 3.406181 3.671130 3.685464 16 N 2.111967 2.111938 1.506224 2.130024 2.121856 17 O 2.086494 2.086479 3.646876 3.935833 4.437693 18 H 2.388986 2.390685 4.386256 4.559038 5.266462 11 12 13 14 15 11 H 0.000000 12 C 3.415212 0.000000 13 H 3.689429 1.089795 0.000000 14 H 3.671466 1.090522 1.786972 0.000000 15 H 4.230918 1.087697 1.793037 1.786739 0.000000 16 N 2.130025 1.512290 2.124428 2.128768 2.125601 17 O 3.935841 2.782183 3.757201 3.174988 2.405099 18 H 4.559934 3.663270 4.679467 3.893178 3.250326 16 17 18 16 N 0.000000 17 O 2.325219 0.000000 18 H 3.196198 0.967472 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 6 0 0.414905 -0.875757 -1.234093 2 1 0 0.421269 -0.234021 -2.115779 3 1 0 1.320813 -1.480850 -1.204990 4 1 0 -0.471821 -1.505679 -1.233927 5 6 0 -0.879697 0.841750 -0.001488 6 1 0 -0.832667 1.472326 0.895635 7 1 0 -0.832381 1.469440 -0.900629 8 6 0 1.575085 0.921839 -0.001242 9 1 0 1.544715 1.546105 0.892361 10 1 0 2.482996 0.318990 -0.000144 11 1 0 1.545000 1.543278 -0.896821 12 6 0 0.414554 -0.871933 1.236842 13 1 0 1.320369 -1.477259 1.209784 14 1 0 0.420866 -0.227482 2.116548 15 1 0 -0.472272 -1.501712 1.238435 16 7 0 0.385587 -0.002175 0.000030 17 8 0 -1.939075 -0.053034 -0.000242 18 1 0 -2.782478 0.420961 0.001140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732943 2.7357407 2.7258241 ********************************************************************** 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 -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17383 -0.92215 -0.91705 Alpha occ. eigenvalues -- -0.90692 -0.79692 -0.73182 -0.69966 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06434 -0.05991 Alpha virt. eigenvalues -- -0.04477 -0.02453 -0.01987 -0.01404 -0.00499 Alpha virt. eigenvalues -- -0.00468 0.00335 0.01531 0.02202 0.04010 Alpha virt. eigenvalues -- 0.05268 0.06475 0.29042 0.29934 0.30277 Alpha virt. eigenvalues -- 0.32440 0.33189 0.37565 0.42041 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52042 0.55409 0.55676 0.57982 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63979 0.67184 0.67428 Alpha virt. eigenvalues -- 0.69162 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73567 0.74558 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04522 1.13613 Alpha virt. eigenvalues -- 1.16075 1.24946 1.28006 1.29343 1.31149 Alpha virt. eigenvalues -- 1.31228 1.41966 1.44993 1.56040 1.62150 Alpha virt. eigenvalues -- 1.62393 1.63680 1.64524 1.65711 1.67053 Alpha virt. eigenvalues -- 1.68230 1.70871 1.76667 1.79018 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84636 1.86853 1.86989 1.88234 Alpha virt. eigenvalues -- 1.91256 1.91980 1.92634 1.92947 1.93538 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21489 Alpha virt. eigenvalues -- 2.23422 2.23954 2.35182 2.37439 2.40693 Alpha virt. eigenvalues -- 2.43393 2.45104 2.46869 2.46967 2.47491 Alpha virt. eigenvalues -- 2.49903 2.50754 2.54044 2.63359 2.67344 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71335 2.74375 2.74607 Alpha virt. eigenvalues -- 2.75405 2.83451 2.98217 3.04608 3.05588 Alpha virt. eigenvalues -- 3.07431 3.21435 3.22076 3.23064 3.24387 Alpha virt. eigenvalues -- 3.24899 3.28047 3.31197 3.32483 3.83871 Alpha virt. eigenvalues -- 4.00480 4.32684 4.33580 4.34326 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939495 0.387621 0.390355 0.390761 -0.038971 0.005101 2 H 0.387621 0.510623 -0.024494 -0.021471 -0.002213 -0.000080 3 H 0.390355 -0.024494 0.505817 -0.021766 0.003903 -0.000136 4 H 0.390761 -0.021471 -0.021766 0.467657 -0.005759 0.000275 5 C -0.038971 -0.002213 0.003903 -0.005759 4.703093 0.385471 6 H 0.005101 -0.000080 -0.000136 0.000275 0.385471 0.577861 7 H -0.007941 0.004101 -0.000082 -0.000192 0.385515 -0.046733 8 C -0.042132 -0.002980 -0.003229 0.003521 -0.041646 -0.001170 9 H 0.004009 0.000014 0.000021 -0.000179 -0.003427 0.004543 10 H -0.003014 -0.000422 0.003155 0.000018 0.003578 -0.000104 11 H -0.003441 0.003297 -0.000392 0.000012 -0.003424 -0.000774 12 C -0.046386 0.003830 -0.003539 -0.002388 -0.038943 -0.007939 13 H -0.003539 0.000046 0.003268 -0.000407 0.003904 -0.000082 14 H 0.003830 -0.000202 0.000046 0.000030 -0.002214 0.004099 15 H -0.002388 0.000030 -0.000407 0.002610 -0.005756 -0.000193 16 N 0.228426 -0.029484 -0.029384 -0.027513 0.221569 -0.036441 17 O -0.002418 -0.000690 0.000194 0.010283 0.251833 -0.035955 18 H 0.000177 -0.000026 0.000000 -0.000242 -0.019185 -0.002124 7 8 9 10 11 12 1 C -0.007941 -0.042132 0.004009 -0.003014 -0.003441 -0.046386 2 H 0.004101 -0.002980 0.000014 -0.000422 0.003297 0.003830 3 H -0.000082 -0.003229 0.000021 0.003155 -0.000392 -0.003539 4 H -0.000192 0.003521 -0.000179 0.000018 0.000012 -0.002388 5 C 0.385515 -0.041646 -0.003427 0.003578 -0.003424 -0.038943 6 H -0.046733 -0.001170 0.004543 -0.000104 -0.000774 -0.007939 7 H 0.577871 -0.001164 -0.000773 -0.000104 0.004546 0.005102 8 C -0.001164 4.919862 0.388998 0.392236 0.388998 -0.042120 9 H -0.000773 0.388998 0.502757 -0.022780 -0.023731 -0.003441 10 H -0.000104 0.392236 -0.022780 0.493767 -0.022780 -0.003016 11 H 0.004546 0.388998 -0.023731 -0.022780 0.502742 0.004010 12 C 0.005102 -0.042120 -0.003441 -0.003016 0.004010 4.939500 13 H -0.000135 -0.003227 -0.000391 0.003154 0.000021 0.390352 14 H -0.000080 -0.002981 0.003297 -0.000422 0.000014 0.387622 15 H 0.000275 0.003522 0.000012 0.000018 -0.000179 0.390753 16 N -0.036531 0.240336 -0.028890 -0.028207 -0.028892 0.228378 17 O -0.035997 0.002133 0.000007 -0.000078 0.000007 -0.002412 18 H -0.002072 -0.000130 -0.000003 0.000004 -0.000003 0.000178 13 14 15 16 17 18 1 C -0.003539 0.003830 -0.002388 0.228426 -0.002418 0.000177 2 H 0.000046 -0.000202 0.000030 -0.029484 -0.000690 -0.000026 3 H 0.003268 0.000046 -0.000407 -0.029384 0.000194 0.000000 4 H -0.000407 0.000030 0.002610 -0.027513 0.010283 -0.000242 5 C 0.003904 -0.002214 -0.005756 0.221569 0.251833 -0.019185 6 H -0.000082 0.004099 -0.000193 -0.036441 -0.035955 -0.002124 7 H -0.000135 -0.000080 0.000275 -0.036531 -0.035997 -0.002072 8 C -0.003227 -0.002981 0.003522 0.240336 0.002133 -0.000130 9 H -0.000391 0.003297 0.000012 -0.028890 0.000007 -0.000003 10 H 0.003154 -0.000422 0.000018 -0.028207 -0.000078 0.000004 11 H 0.000021 0.000014 -0.000179 -0.028892 0.000007 -0.000003 12 C 0.390352 0.387622 0.390753 0.228378 -0.002412 0.000178 13 H 0.505812 -0.024495 -0.021764 -0.029384 0.000195 0.000000 14 H -0.024495 0.510656 -0.021474 -0.029484 -0.000690 -0.000026 15 H -0.021764 -0.021474 0.467679 -0.027523 0.010304 -0.000244 16 N -0.029384 -0.029484 -0.027523 6.878213 -0.060053 0.004694 17 O 0.000195 -0.000690 0.010304 -0.060053 8.082747 0.299669 18 H 0.000000 -0.000026 -0.000244 0.004694 0.299669 0.356677 Mulliken charges: 1 1 C -0.199545 2 H 0.172500 3 H 0.176669 4 H 0.204751 5 C 0.202671 6 H 0.154381 7 H 0.154396 8 C -0.198827 9 H 0.179957 10 H 0.184996 11 H 0.179969 12 C -0.199540 13 H 0.176671 14 H 0.172474 15 H 0.204726 16 N -0.409829 17 O -0.519078 18 H 0.362658 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354375 5 C 0.511448 8 C 0.346095 12 C 0.354331 16 N -0.409829 17 O -0.156420 Electronic spatial extent (au): = 601.2279 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8163 Y= 1.3515 Z= 0.0018 Tot= 1.5789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3904 YY= -30.3510 ZZ= -31.3129 XY= -3.2064 XZ= -0.0075 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2944 YY= -1.6662 ZZ= -2.6282 XY= -3.2064 XZ= -0.0075 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7935 YYY= 0.1128 ZZZ= 0.0052 XYY= -0.8880 XXY= 9.3888 XXZ= 0.0214 XZZ= 0.5614 YZZ= -1.1624 YYZ= -0.0030 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4886 YYYY= -186.6378 ZZZZ= -177.3336 XXXY= -21.9683 XXXZ= -0.0673 YYYX= -0.4785 YYYZ= 0.0295 ZZZX= -0.0044 ZZZY= -0.0137 XXYY= -77.1486 XXZZ= -90.6051 YYZZ= -56.1548 XXYZ= -0.0071 YYXZ= -0.0042 ZZXY= -0.5362 N-N= 2.860214660181D+02 E-N=-1.234255618848D+03 KE= 2.866389963706D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|YZ 13712|11-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||Title Card Required||1,1|C,-0.7421789255,0.2273796144 ,1.2427227413|H,0.3478520251,0.2439254054,1.2145293186|H,-1.1322823091 ,1.2449403278,1.2362011873|H,-1.0874202536,-0.314190822,2.120557487|C, -0.7352392272,-1.9165479044,-0.0017315859|H,-1.1064322957,-2.372237572 6,-0.9286783061|H,0.360160892,-1.8536354819,-0.0304981123|C,-0.7379488 774,0.2123738931,-1.226497785|H,-1.1083644461,-0.3079969817,-2.1103318 661|H,-1.1039089331,1.2389116672,-1.2216248221|H,0.3524740896,0.208542 3147,-1.215727939|C,-2.7597061812,-0.4859152231,0.0072747284|H,-3.1040 353797,0.5478248801,0.0289869527|H,-3.1078676116,-0.9776590354,-0.9016 860206|H,-3.1060288672,-1.028038921,0.8843416663|N,-1.2474167289,-0.48 45079899,0.0078067666|O,-1.2304335571,-2.5100304732,1.1495650895|H,-0. 9419644933,-3.4317579278,1.2061803196||Version=EM64W-G09RevD.01|State= 1-A|HF=-289.3932191|RMSD=6.002e-009|RMSF=5.483e-006|Dipole=0.29919,0.0 810067,-0.5383237|Quadrupole=-1.6611113,3.7214678,-2.0603565,-1.466667 6,0.3659967,-0.8626686|PG=C01 [X(C4H12N1O1)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 6 minutes 47.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 14:32:11 2015.