Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3408. 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)_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.41491 -0.87576 -1.23409 H 0.42127 -0.23402 -2.11578 H 1.32081 -1.48085 -1.20499 H -0.47182 -1.50568 -1.23393 C -0.8797 0.84175 -0.00149 H -0.83267 1.47233 0.89564 H -0.83238 1.46944 -0.90063 C 1.57509 0.92184 -0.00124 H 1.54472 1.54611 0.89236 H 2.483 0.31899 -0.00014 H 1.545 1.54328 -0.89682 C 0.41455 -0.87193 1.23684 H 1.32037 -1.47726 1.20978 H 0.42087 -0.22748 2.11655 H -0.47227 -1.50171 1.23844 N 0.38559 -0.00218 0.00003 O -1.93908 -0.05303 -0.00024 H -2.78248 0.42096 0.00114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0898 estimate D2E/DX2 ! ! R3 R(1,4) 1.0877 estimate D2E/DX2 ! ! R4 R(1,16) 1.5123 estimate D2E/DX2 ! ! R5 R(5,6) 1.0976 estimate D2E/DX2 ! ! R6 R(5,7) 1.0976 estimate D2E/DX2 ! ! R7 R(5,16) 1.5209 estimate D2E/DX2 ! ! R8 R(5,17) 1.3867 estimate D2E/DX2 ! ! R9 R(8,9) 1.0905 estimate D2E/DX2 ! ! R10 R(8,10) 1.0898 estimate D2E/DX2 ! ! R11 R(8,11) 1.0905 estimate D2E/DX2 ! ! R12 R(8,16) 1.5062 estimate D2E/DX2 ! ! R13 R(12,13) 1.0898 estimate D2E/DX2 ! ! R14 R(12,14) 1.0905 estimate D2E/DX2 ! ! R15 R(12,15) 1.0877 estimate D2E/DX2 ! ! R16 R(12,16) 1.5123 estimate D2E/DX2 ! ! R17 R(17,18) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0889 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2234 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.6608 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.8617 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.3641 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.5787 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.8272 estimate D2E/DX2 ! ! A8 A(6,5,16) 106.3992 estimate D2E/DX2 ! ! A9 A(6,5,17) 113.7481 estimate D2E/DX2 ! ! A10 A(7,5,16) 106.3965 estimate D2E/DX2 ! ! A11 A(7,5,17) 113.7462 estimate D2E/DX2 ! ! A12 A(16,5,17) 106.1118 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.8184 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.2422 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.1779 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.8185 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.5755 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.178 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.0881 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.8615 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.365 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.2247 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.6614 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.5771 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.6237 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.7775 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.561 estimate D2E/DX2 ! ! A28 A(5,16,8) 108.4568 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.626 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.7784 estimate D2E/DX2 ! ! A31 A(5,17,18) 110.4784 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 61.1983 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -57.8396 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -178.4624 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -179.1913 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 61.7708 estimate D2E/DX2 ! ! D6 D(3,1,16,12) -58.852 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -58.6984 estimate D2E/DX2 ! ! D8 D(4,1,16,8) -177.7363 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 61.6409 estimate D2E/DX2 ! ! D10 D(6,5,16,1) -178.3846 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -58.5356 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 61.3157 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -61.3096 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 58.5393 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 178.3907 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 60.1511 estimate D2E/DX2 ! ! D17 D(17,5,16,8) -180.0 estimate D2E/DX2 ! ! D18 D(17,5,16,12) -60.1486 estimate D2E/DX2 ! ! D19 D(6,5,17,18) 63.2328 estimate D2E/DX2 ! ! D20 D(7,5,17,18) -63.5222 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 179.8575 estimate D2E/DX2 ! ! D22 D(9,8,16,1) -179.9555 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 60.2917 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -59.4644 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -60.2479 estimate D2E/DX2 ! ! D26 D(10,8,16,5) 179.9993 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 60.2432 estimate D2E/DX2 ! ! D28 D(11,8,16,1) 59.4598 estimate D2E/DX2 ! ! D29 D(11,8,16,5) -60.293 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.9509 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 58.8412 estimate D2E/DX2 ! ! D32 D(13,12,16,5) 179.1791 estimate D2E/DX2 ! ! D33 D(13,12,16,8) -61.781 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 178.4514 estimate D2E/DX2 ! ! D35 D(14,12,16,5) -61.2107 estimate D2E/DX2 ! ! D36 D(14,12,16,8) 57.8292 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -61.651 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 58.6869 estimate D2E/DX2 ! ! D39 D(15,12,16,8) 177.7268 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 0.414905 -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 --------------------------------------------------------------------- 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 2.682479 0.000000 6 H 3.406710 3.681384 4.215608 3.678826 1.097574 7 H 2.677101 2.439264 3.665118 3.015365 1.097583 8 C 2.469269 2.671810 2.699366 3.406197 2.456088 9 H 3.415215 3.671496 3.689373 4.230946 2.678219 10 H 2.688317 3.005404 2.457997 3.685455 3.403084 11 H 2.691207 2.430519 3.048045 3.671151 2.678230 12 C 2.470938 3.412777 2.674814 2.700369 2.478963 13 H 2.674734 3.662430 2.414777 3.030590 3.418373 14 H 3.412783 4.232332 3.662438 3.695451 2.705697 15 H 2.700425 3.695431 3.030827 2.472365 2.682390 16 N 1.512304 2.128773 2.124429 2.125635 1.520906 17 O 2.782172 3.174819 3.757252 2.405201 1.386695 18 H 3.664770 3.895426 4.680666 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 2.978469 1.090485 0.000000 10 H 3.623013 3.623001 1.089830 1.784026 0.000000 11 H 2.978462 2.378530 1.090483 1.789184 1.784026 12 C 2.677225 3.406708 2.469272 2.691252 2.688286 13 H 3.665284 4.215591 2.699469 3.048248 2.458076 14 H 2.439533 3.681512 2.671740 2.430490 3.005228 15 H 3.015344 3.678725 3.406181 3.671130 3.685464 16 N 2.111967 2.111938 1.506223 2.130024 2.121856 17 O 2.086494 2.086479 3.646875 3.935833 4.437692 18 H 2.388986 2.390685 4.386256 4.559038 5.266461 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 1.090523 1.786972 0.000000 15 H 4.230918 1.087697 1.793037 1.786740 0.000000 16 N 2.130025 1.512290 2.124428 2.128769 2.125601 17 O 3.935841 2.782183 3.757200 3.174989 2.405099 18 H 4.559934 3.663270 4.679467 3.893179 3.250326 16 17 18 16 N 0.000000 17 O 2.325218 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): 4.5732955 2.7357411 2.7258245 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 286.0214816315 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 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) = -289.393219051 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** 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 0.390760 -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 0.390760 -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 -0.046734 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 -0.029485 -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 -0.046734 -0.001170 0.004543 -0.000104 -0.000774 -0.007939 7 H 0.577872 -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 4.939501 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 -0.028893 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 -0.029485 -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 -0.028893 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 6.878212 -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 0.176672 14 H 0.172474 15 H 0.204726 16 N -0.409828 17 O -0.519078 18 H 0.362659 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 0.354330 16 N -0.409828 17 O -0.156420 Electronic spatial extent (au): = 601.2278 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= -177.3335 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= 2.860214816315D+02 E-N=-1.234255648173D+03 KE= 2.866389950093D+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 0.000005848 0.000006299 0.000009464 2 1 0.000000249 -0.000004930 0.000000097 3 1 -0.000005805 0.000002159 -0.000006013 4 1 0.000001297 0.000003852 0.000003802 5 6 -0.000014641 -0.000009165 0.000003656 6 1 0.000003550 -0.000000780 -0.000001263 7 1 0.000004899 -0.000002112 0.000000992 8 6 -0.000004770 -0.000006808 -0.000000549 9 1 -0.000001106 -0.000004499 -0.000003226 10 1 -0.000001341 0.000002814 -0.000000465 11 1 -0.000001466 -0.000003507 0.000002815 12 6 0.000005960 0.000003793 -0.000007733 13 1 -0.000004390 0.000003566 0.000005192 14 1 -0.000000578 -0.000005082 -0.000000411 15 1 0.000003838 0.000004950 -0.000002429 16 7 -0.000006144 0.000003960 0.000001347 17 8 0.000019288 0.000007115 -0.000006935 18 1 -0.000004686 -0.000001626 0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019288 RMS 0.000005403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015010 RMS 0.000004413 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00287 0.01868 Eigenvalues --- 0.04648 0.04726 0.04862 0.05705 0.05800 Eigenvalues --- 0.05875 0.05875 0.05886 0.05902 0.05902 Eigenvalues --- 0.06407 0.10508 0.13437 0.14302 0.14477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22055 0.30279 0.31120 0.31121 0.31733 Eigenvalues --- 0.33951 0.33952 0.34752 0.34753 0.34757 Eigenvalues --- 0.34757 0.34832 0.34836 0.34836 0.35080 Eigenvalues --- 0.35080 0.47899 0.53897 RFO step: Lambda=-1.73664070D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028867 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.05941 -0.00001 0.00000 -0.00002 -0.00002 2.05940 R3 2.05545 0.00000 0.00000 -0.00001 -0.00001 2.05544 R4 2.85784 -0.00001 0.00000 -0.00003 -0.00003 2.85781 R5 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R6 2.07413 0.00000 0.00000 -0.00001 -0.00001 2.07413 R7 2.87410 -0.00001 0.00000 -0.00003 -0.00003 2.87406 R8 2.62047 -0.00002 0.00000 -0.00003 -0.00003 2.62044 R9 2.06072 -0.00001 0.00000 -0.00002 -0.00002 2.06070 R10 2.05948 0.00000 0.00000 -0.00001 -0.00001 2.05947 R11 2.06071 0.00000 0.00000 -0.00001 -0.00001 2.06070 R12 2.84635 -0.00001 0.00000 -0.00004 -0.00004 2.84630 R13 2.05941 -0.00001 0.00000 -0.00002 -0.00002 2.05940 R14 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R15 2.05545 -0.00001 0.00000 -0.00002 -0.00002 2.05543 R16 2.85781 -0.00001 0.00000 -0.00003 -0.00003 2.85779 R17 1.82826 0.00000 0.00000 0.00001 0.00001 1.82826 A1 1.92141 -0.00001 0.00000 -0.00002 -0.00002 1.92139 A2 1.92376 0.00000 0.00000 -0.00001 -0.00001 1.92375 A3 1.89649 0.00001 0.00000 0.00004 0.00004 1.89653 A4 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A5 1.89131 0.00001 0.00000 0.00006 0.00006 1.89137 A6 1.89506 -0.00001 0.00000 -0.00007 -0.00007 1.89499 A7 1.91685 0.00000 0.00000 0.00001 0.00001 1.91686 A8 1.85702 0.00000 0.00000 -0.00001 -0.00001 1.85701 A9 1.98528 0.00001 0.00000 0.00007 0.00007 1.98535 A10 1.85697 0.00000 0.00000 -0.00004 -0.00004 1.85693 A11 1.98525 0.00000 0.00000 0.00001 0.00001 1.98526 A12 1.85200 -0.00001 0.00000 -0.00005 -0.00005 1.85195 A13 1.91669 0.00000 0.00000 0.00000 0.00000 1.91670 A14 1.92409 0.00000 0.00000 0.00001 0.00001 1.92410 A15 1.90551 0.00000 0.00000 -0.00002 -0.00002 1.90550 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91670 A17 1.89500 0.00000 0.00000 0.00002 0.00002 1.89502 A18 1.90552 0.00000 0.00000 -0.00002 -0.00002 1.90550 A19 1.92140 0.00000 0.00000 -0.00002 -0.00002 1.92138 A20 1.93490 0.00000 0.00000 0.00001 0.00001 1.93490 A21 1.89133 0.00001 0.00000 0.00005 0.00005 1.89137 A22 1.92378 0.00000 0.00000 -0.00002 -0.00002 1.92377 A23 1.89650 0.00001 0.00000 0.00003 0.00003 1.89653 A24 1.89503 -0.00001 0.00000 -0.00004 -0.00004 1.89498 A25 1.91329 0.00000 0.00000 -0.00004 -0.00004 1.91326 A26 1.91598 0.00000 0.00000 0.00001 0.00001 1.91599 A27 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A28 1.89293 0.00000 0.00000 0.00003 0.00003 1.89295 A29 1.91333 0.00000 0.00000 0.00000 0.00000 1.91334 A30 1.91599 0.00000 0.00000 0.00000 0.00000 1.91600 A31 1.92821 0.00001 0.00000 0.00004 0.00004 1.92825 D1 1.06811 0.00000 0.00000 -0.00012 -0.00012 1.06800 D2 -1.00949 0.00000 0.00000 -0.00013 -0.00013 -1.00962 D3 -3.11476 0.00000 0.00000 -0.00014 -0.00014 -3.11489 D4 -3.12748 0.00000 0.00000 -0.00008 -0.00008 -3.12756 D5 1.07810 0.00000 0.00000 -0.00009 -0.00009 1.07801 D6 -1.02716 0.00000 0.00000 -0.00010 -0.00010 -1.02726 D7 -1.02448 0.00000 0.00000 -0.00009 -0.00009 -1.02457 D8 -3.10208 0.00000 0.00000 -0.00010 -0.00010 -3.10218 D9 1.07584 0.00000 0.00000 -0.00011 -0.00011 1.07573 D10 -3.11340 0.00000 0.00000 -0.00057 -0.00057 -3.11397 D11 -1.02164 0.00000 0.00000 -0.00057 -0.00057 -1.02221 D12 1.07016 0.00000 0.00000 -0.00055 -0.00055 1.06961 D13 -1.07006 0.00000 0.00000 -0.00058 -0.00058 -1.07064 D14 1.02170 0.00000 0.00000 -0.00058 -0.00058 1.02112 D15 3.11350 0.00000 0.00000 -0.00056 -0.00056 3.11294 D16 1.04983 0.00000 0.00000 -0.00062 -0.00062 1.04921 D17 -3.14159 0.00000 0.00000 -0.00062 -0.00062 3.14097 D18 -1.04979 0.00000 0.00000 -0.00060 -0.00060 -1.05039 D19 1.10362 0.00000 0.00000 -0.00002 -0.00002 1.10360 D20 -1.10867 -0.00001 0.00000 -0.00011 -0.00011 -1.10878 D21 3.13910 0.00000 0.00000 -0.00003 -0.00003 3.13908 D22 -3.14082 0.00000 0.00000 0.00007 0.00007 -3.14075 D23 1.05229 0.00000 0.00000 0.00010 0.00010 1.05239 D24 -1.03785 0.00000 0.00000 0.00008 0.00008 -1.03777 D25 -1.05152 0.00000 0.00000 0.00007 0.00007 -1.05145 D26 3.14158 0.00000 0.00000 0.00010 0.00010 -3.14150 D27 1.05144 0.00000 0.00000 0.00008 0.00008 1.05152 D28 1.03777 0.00000 0.00000 0.00008 0.00008 1.03785 D29 -1.05231 0.00000 0.00000 0.00010 0.00010 -1.05221 D30 3.14074 0.00000 0.00000 0.00008 0.00008 3.14082 D31 1.02697 0.00000 0.00000 0.00030 0.00030 1.02727 D32 3.12727 0.00000 0.00000 0.00025 0.00025 3.12752 D33 -1.07828 0.00000 0.00000 0.00029 0.00029 -1.07799 D34 3.11456 0.00000 0.00000 0.00032 0.00032 3.11488 D35 -1.06833 0.00000 0.00000 0.00027 0.00027 -1.06806 D36 1.00931 0.00000 0.00000 0.00031 0.00031 1.00962 D37 -1.07601 0.00000 0.00000 0.00029 0.00029 -1.07572 D38 1.02428 0.00000 0.00000 0.00025 0.00025 1.02453 D39 3.10192 0.00000 0.00000 0.00028 0.00028 3.10220 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.001123 0.000060 NO RMS Displacement 0.000289 0.000040 NO Predicted change in Energy=-8.683222D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414765 -0.875768 -1.233999 2 1 0 0.420935 -0.234098 -2.115729 3 1 0 1.320675 -1.480848 -1.205073 4 1 0 -0.471951 -1.505696 -1.233613 5 6 0 -0.879663 0.841772 -0.001384 6 1 0 -0.832837 1.471963 0.896018 7 1 0 -0.832078 1.469830 -0.900251 8 6 0 1.575109 0.921807 -0.001325 9 1 0 1.544864 1.546038 0.892296 10 1 0 2.483009 0.318948 -0.000369 11 1 0 1.544904 1.543261 -0.896882 12 6 0 0.414640 -0.871864 1.236909 13 1 0 1.320559 -1.477025 1.209985 14 1 0 0.420733 -0.227419 2.116615 15 1 0 -0.472070 -1.501790 1.238410 16 7 0 0.385599 -0.002153 0.000083 17 8 0 -1.938989 -0.053048 -0.000836 18 1 0 -2.782435 0.420877 0.000563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090516 0.000000 3 H 1.089786 1.786956 0.000000 4 H 1.087692 1.786711 1.793026 0.000000 5 C 2.478876 2.705458 3.418321 2.682391 0.000000 6 H 3.406658 3.681468 4.215601 3.678589 1.097572 7 H 2.677281 2.439426 3.665210 3.015721 1.097580 8 C 2.469242 2.671878 2.699350 3.406135 2.456076 9 H 3.415172 3.671554 3.689343 4.230852 2.678243 10 H 2.688275 3.005454 2.457965 3.685377 3.403074 11 H 2.691201 2.430617 3.048031 3.671134 2.678158 12 C 2.470911 3.412765 2.674890 2.700235 2.478939 13 H 2.674888 3.662589 2.415060 3.030690 3.418364 14 H 3.412771 4.232349 3.662594 3.695255 2.705572 15 H 2.700219 3.695233 3.030674 2.472026 2.682444 16 N 1.512287 2.128781 2.124455 2.125568 1.520888 17 O 2.781675 3.174081 3.756888 2.404604 1.386678 18 H 3.664358 3.894774 4.680345 3.251647 1.948768 6 7 8 9 10 6 H 0.000000 7 H 1.796270 0.000000 8 C 2.627947 2.627346 0.000000 9 H 2.378858 2.978067 1.090477 0.000000 10 H 3.623229 3.622722 1.089827 1.784017 0.000000 11 H 2.978796 2.378118 1.090476 1.789180 1.784018 12 C 2.676925 3.406653 2.469244 2.691173 2.688315 13 H 3.664999 4.215553 2.699344 3.047974 2.458000 14 H 2.439097 3.681259 2.671886 2.430591 3.005515 15 H 3.015060 3.678858 3.406128 3.671113 3.685397 16 N 2.111943 2.111888 1.506200 2.129984 2.121847 17 O 2.086523 2.086470 3.646811 3.935987 4.437617 18 H 2.389048 2.390745 4.386243 4.559242 5.266431 11 12 13 14 15 11 H 0.000000 12 C 3.415170 0.000000 13 H 3.689355 1.089786 0.000000 14 H 3.671543 1.090518 1.786947 0.000000 15 H 4.230838 1.087688 1.793025 1.786719 0.000000 16 N 2.129985 1.512276 2.124443 2.128776 2.125549 17 O 3.935557 2.782453 3.757452 3.175263 2.405501 18 H 4.559717 3.663471 4.679668 3.893360 3.250646 16 17 18 16 N 0.000000 17 O 2.325145 0.000000 18 H 3.196153 0.967475 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 0.414380 -0.875300 -1.234401 2 1 0 0.420320 -0.233284 -2.115881 3 1 0 1.320282 -1.480417 -1.205968 4 1 0 -0.472353 -1.505204 -1.234014 5 6 0 -0.879654 0.841792 -0.000749 6 1 0 -0.832559 1.471628 0.896887 7 1 0 -0.832304 1.470201 -0.899382 8 6 0 1.575121 0.921758 -0.001349 9 1 0 1.545144 1.545640 0.892526 10 1 0 2.483004 0.318874 -0.000884 11 1 0 1.544681 1.543565 -0.896653 12 6 0 0.414950 -0.872366 1.236508 13 1 0 1.320844 -1.477541 1.209091 14 1 0 0.421308 -0.228266 2.116465 15 1 0 -0.471777 -1.502268 1.238011 16 7 0 0.385585 -0.002169 0.000031 17 8 0 -1.939004 -0.053000 -0.000255 18 1 0 -2.782437 0.420948 0.001568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734228 2.7358421 2.7259443 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 286.0255301967 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 -0.000114 0.000016 Ang= -0.03 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=0.29D-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 -0.000001095 -0.000003771 0.000002319 2 1 -0.000000253 0.000000176 -0.000000532 3 1 0.000001744 0.000001568 0.000000939 4 1 0.000003484 0.000000730 -0.000003789 5 6 -0.000004755 -0.000006987 -0.000005080 6 1 -0.000001351 0.000001139 -0.000001013 7 1 -0.000001404 0.000000956 -0.000000350 8 6 -0.000003175 -0.000001402 0.000000919 9 1 0.000000472 0.000001601 0.000000603 10 1 -0.000000013 0.000000839 0.000000772 11 1 0.000001334 -0.000000056 0.000000302 12 6 -0.000000931 0.000002342 -0.000006754 13 1 -0.000000648 -0.000001178 0.000000652 14 1 0.000001201 -0.000000119 0.000000455 15 1 -0.000002102 -0.000001302 0.000001106 16 7 0.000008260 -0.000001613 0.000000901 17 8 -0.000000124 0.000008735 0.000005226 18 1 -0.000000645 -0.000001657 0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008735 RMS 0.000002825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008596 RMS 0.000002582 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 6.98D-10 DEPred=-8.68D-09 R=-8.03D-02 Trust test=-8.03D-02 RLast= 2.01D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00222 0.00230 0.00285 0.00495 0.01839 Eigenvalues --- 0.04665 0.04708 0.04914 0.05797 0.05825 Eigenvalues --- 0.05872 0.05875 0.05886 0.05899 0.06132 Eigenvalues --- 0.06427 0.10468 0.13437 0.14319 0.14604 Eigenvalues --- 0.14960 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16535 Eigenvalues --- 0.22588 0.29904 0.30708 0.31262 0.31486 Eigenvalues --- 0.33943 0.33955 0.34477 0.34752 0.34754 Eigenvalues --- 0.34765 0.34794 0.34834 0.34837 0.35037 Eigenvalues --- 0.35196 0.47083 0.53873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.95179406D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.48608 0.51392 Iteration 1 RMS(Cart)= 0.00021000 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00000 0.00000 -0.00001 0.00000 2.06078 R2 2.05940 0.00000 0.00001 -0.00001 0.00000 2.05939 R3 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05543 R4 2.85781 0.00000 0.00002 -0.00002 0.00000 2.85780 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 2.87406 0.00001 0.00002 -0.00001 0.00001 2.87407 R8 2.62044 0.00000 0.00002 -0.00003 -0.00001 2.62043 R9 2.06070 0.00000 0.00001 -0.00001 0.00000 2.06070 R10 2.05947 0.00000 0.00000 -0.00001 0.00000 2.05947 R11 2.06070 0.00000 0.00001 -0.00001 0.00000 2.06070 R12 2.84630 0.00000 0.00002 -0.00003 -0.00001 2.84629 R13 2.05940 0.00000 0.00001 -0.00001 0.00000 2.05939 R14 2.06078 0.00000 0.00000 -0.00001 0.00000 2.06078 R15 2.05543 0.00000 0.00001 -0.00001 0.00000 2.05543 R16 2.85779 0.00000 0.00001 -0.00002 -0.00001 2.85778 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92139 0.00000 0.00001 -0.00002 -0.00001 1.92139 A2 1.92375 0.00000 0.00001 -0.00001 -0.00001 1.92374 A3 1.89653 0.00000 -0.00002 0.00002 0.00000 1.89653 A4 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A5 1.89137 0.00000 -0.00003 0.00003 0.00000 1.89137 A6 1.89499 0.00001 0.00003 -0.00002 0.00001 1.89500 A7 1.91686 0.00000 -0.00001 0.00000 -0.00001 1.91685 A8 1.85701 0.00000 0.00000 -0.00002 -0.00001 1.85699 A9 1.98535 -0.00001 -0.00003 0.00001 -0.00002 1.98533 A10 1.85693 0.00000 0.00002 -0.00001 0.00001 1.85693 A11 1.98526 0.00000 -0.00001 0.00003 0.00002 1.98528 A12 1.85195 0.00001 0.00003 -0.00002 0.00001 1.85196 A13 1.91670 0.00000 0.00000 0.00000 0.00000 1.91669 A14 1.92410 0.00000 -0.00001 0.00001 0.00000 1.92410 A15 1.90550 0.00000 0.00001 -0.00001 0.00000 1.90550 A16 1.91670 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.89502 0.00000 -0.00001 0.00001 0.00000 1.89502 A18 1.90550 0.00000 0.00001 -0.00001 0.00000 1.90550 A19 1.92138 0.00000 0.00001 -0.00002 -0.00001 1.92137 A20 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A21 1.89137 0.00000 -0.00002 0.00004 0.00001 1.89139 A22 1.92377 0.00000 0.00001 -0.00001 0.00000 1.92376 A23 1.89653 0.00000 -0.00002 0.00002 0.00001 1.89654 A24 1.89498 0.00000 0.00002 -0.00003 -0.00001 1.89498 A25 1.91326 0.00001 0.00002 0.00000 0.00002 1.91327 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91598 A27 1.91220 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.89295 0.00000 -0.00001 0.00001 0.00000 1.89296 A29 1.91334 0.00000 0.00000 -0.00001 -0.00001 1.91333 A30 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A31 1.92825 0.00000 -0.00002 0.00004 0.00002 1.92827 D1 1.06800 0.00000 0.00006 -0.00011 -0.00005 1.06794 D2 -1.00962 0.00000 0.00007 -0.00013 -0.00006 -1.00968 D3 -3.11489 0.00000 0.00007 -0.00013 -0.00006 -3.11495 D4 -3.12756 0.00000 0.00004 -0.00010 -0.00006 -3.12762 D5 1.07801 0.00000 0.00005 -0.00012 -0.00007 1.07794 D6 -1.02726 0.00000 0.00005 -0.00012 -0.00007 -1.02733 D7 -1.02457 0.00000 0.00004 -0.00010 -0.00005 -1.02462 D8 -3.10218 0.00000 0.00005 -0.00011 -0.00006 -3.10225 D9 1.07573 0.00000 0.00006 -0.00011 -0.00006 1.07567 D10 -3.11397 0.00000 0.00029 0.00014 0.00043 -3.11354 D11 -1.02221 0.00000 0.00029 0.00015 0.00044 -1.02177 D12 1.06961 0.00000 0.00028 0.00015 0.00043 1.07005 D13 -1.07064 0.00000 0.00030 0.00012 0.00042 -1.07022 D14 1.02112 0.00000 0.00030 0.00013 0.00043 1.02155 D15 3.11294 0.00000 0.00029 0.00014 0.00042 3.11337 D16 1.04921 0.00001 0.00032 0.00014 0.00046 1.04967 D17 3.14097 0.00001 0.00032 0.00015 0.00047 3.14144 D18 -1.05039 0.00001 0.00031 0.00015 0.00046 -1.04993 D19 1.10360 0.00000 0.00001 -0.00006 -0.00005 1.10355 D20 -1.10878 0.00000 0.00005 -0.00010 -0.00005 -1.10882 D21 3.13908 0.00000 0.00001 -0.00009 -0.00008 3.13900 D22 -3.14075 0.00000 -0.00004 -0.00001 -0.00004 -3.14079 D23 1.05239 0.00000 -0.00005 -0.00001 -0.00006 1.05232 D24 -1.03777 0.00000 -0.00004 -0.00001 -0.00005 -1.03782 D25 -1.05145 0.00000 -0.00004 -0.00001 -0.00004 -1.05150 D26 -3.14150 0.00000 -0.00005 -0.00001 -0.00007 -3.14157 D27 1.05152 0.00000 -0.00004 -0.00001 -0.00005 1.05147 D28 1.03785 0.00000 -0.00004 -0.00001 -0.00004 1.03780 D29 -1.05221 0.00000 -0.00005 -0.00001 -0.00007 -1.05227 D30 3.14082 0.00000 -0.00004 -0.00001 -0.00005 3.14077 D31 1.02727 0.00000 -0.00015 0.00007 -0.00009 1.02719 D32 3.12752 0.00000 -0.00013 0.00006 -0.00007 3.12745 D33 -1.07799 0.00000 -0.00015 0.00007 -0.00008 -1.07807 D34 3.11488 0.00000 -0.00016 0.00008 -0.00008 3.11480 D35 -1.06806 0.00000 -0.00014 0.00007 -0.00007 -1.06813 D36 1.00962 0.00000 -0.00016 0.00008 -0.00007 1.00954 D37 -1.07572 0.00000 -0.00015 0.00006 -0.00009 -1.07581 D38 1.02453 0.00000 -0.00013 0.00005 -0.00007 1.02445 D39 3.10220 0.00000 -0.00014 0.00006 -0.00008 3.10212 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000946 0.000060 NO RMS Displacement 0.000210 0.000040 NO Predicted change in Energy=-6.458186D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414862 -0.875739 -1.234057 2 1 0 0.421033 -0.234054 -2.115775 3 1 0 1.320808 -1.480764 -1.205112 4 1 0 -0.471813 -1.505718 -1.233731 5 6 0 -0.879668 0.841771 -0.001474 6 1 0 -0.832666 1.472250 0.895715 7 1 0 -0.832252 1.469544 -0.900549 8 6 0 1.575103 0.921804 -0.001261 9 1 0 1.544767 1.546047 0.892349 10 1 0 2.483005 0.318950 -0.000202 11 1 0 1.544991 1.543245 -0.896828 12 6 0 0.414554 -0.871893 1.236841 13 1 0 1.320430 -1.477116 1.209938 14 1 0 0.420662 -0.227476 2.116566 15 1 0 -0.472199 -1.501759 1.238300 16 7 0 0.385598 -0.002153 0.000040 17 8 0 -1.938998 -0.053036 -0.000404 18 1 0 -2.782448 0.420884 0.001064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090516 0.000000 3 H 1.089784 1.786949 0.000000 4 H 1.087689 1.786703 1.793023 0.000000 5 C 2.478893 2.705456 3.418334 2.682444 0.000000 6 H 3.406657 3.681346 4.215592 3.678729 1.097571 7 H 2.677102 2.439210 3.665070 3.015479 1.097580 8 C 2.469232 2.671901 2.699306 3.406129 2.456076 9 H 3.415163 3.671559 3.689320 4.230849 2.678210 10 H 2.688289 3.005526 2.457942 3.685371 3.403075 11 H 2.691170 2.430618 3.047937 3.671127 2.678189 12 C 2.470901 3.412758 2.674912 2.700205 2.478927 13 H 2.674849 3.662579 2.415052 3.030590 3.418360 14 H 3.412764 4.232347 3.662586 3.695255 2.705595 15 H 2.700246 3.695235 3.030771 2.472034 2.682388 16 N 1.512285 2.128781 2.124452 2.125571 1.520891 17 O 2.781978 3.174478 3.757135 2.404997 1.386672 18 H 3.664635 3.895157 4.680580 3.252007 1.948774 6 7 8 9 10 6 H 0.000000 7 H 1.796266 0.000000 8 C 2.627720 2.627564 0.000000 9 H 2.378580 2.978347 1.090476 0.000000 10 H 3.623044 3.622902 1.089826 1.784014 0.000000 11 H 2.978507 2.378387 1.090475 1.789179 1.784014 12 C 2.677112 3.406653 2.469234 2.691188 2.688285 13 H 3.665149 4.215566 2.699384 3.048066 2.458022 14 H 2.439340 3.681393 2.671848 2.430577 3.005420 15 H 3.015300 3.678716 3.406114 3.671098 3.685391 16 N 2.111934 2.111898 1.506194 2.129979 2.121845 17 O 2.086504 2.086480 3.646810 3.935822 4.437622 18 H 2.389021 2.390786 4.386249 4.559075 5.266440 11 12 13 14 15 11 H 0.000000 12 C 3.415160 0.000000 13 H 3.689372 1.089784 0.000000 14 H 3.671527 1.090517 1.786940 0.000000 15 H 4.230824 1.087688 1.793023 1.786715 0.000000 16 N 2.129981 1.512270 2.124447 2.128775 2.125540 17 O 3.935717 2.782178 3.757234 3.174901 2.405138 18 H 4.559893 3.663228 4.679464 3.893024 3.250317 16 17 18 16 N 0.000000 17 O 2.325153 0.000000 18 H 3.196166 0.967476 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 0.414835 -0.875753 -1.234039 2 1 0 0.421017 -0.234067 -2.115757 3 1 0 1.320771 -1.480792 -1.205093 4 1 0 -0.471851 -1.505717 -1.233713 5 6 0 -0.879666 0.841779 -0.001456 6 1 0 -0.832653 1.472258 0.895733 7 1 0 -0.832239 1.469552 -0.900530 8 6 0 1.575107 0.921771 -0.001243 9 1 0 1.544781 1.546015 0.892367 10 1 0 2.482998 0.318902 -0.000184 11 1 0 1.545004 1.543212 -0.896810 12 6 0 0.414527 -0.871906 1.236859 13 1 0 1.320393 -1.477145 1.209956 14 1 0 0.420646 -0.227490 2.116585 15 1 0 -0.472237 -1.501758 1.238318 16 7 0 0.385586 -0.002166 0.000059 17 8 0 -1.939012 -0.053010 -0.000386 18 1 0 -2.782453 0.420925 0.001082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734390 2.7358380 2.7259367 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 286.0256692703 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 0.000122 -0.000005 Ang= 0.03 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) = -289.393219056 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000002087 -0.000000288 0.000001991 2 1 0.000000353 0.000000955 -0.000000506 3 1 0.000001272 -0.000000599 0.000000980 4 1 -0.000000716 -0.000001360 -0.000001888 5 6 -0.000003307 -0.000003184 0.000001945 6 1 -0.000001561 0.000001495 -0.000000191 7 1 -0.000000638 0.000000403 -0.000000560 8 6 -0.000001952 0.000000544 -0.000000158 9 1 0.000000915 0.000001295 0.000000644 10 1 0.000000359 0.000000056 -0.000000106 11 1 0.000000780 0.000001492 -0.000000752 12 6 -0.000002019 -0.000001170 -0.000001777 13 1 0.000001577 -0.000000189 -0.000001141 14 1 0.000000196 0.000001013 0.000000689 15 1 0.000000181 -0.000001036 0.000002214 16 7 0.000007094 -0.000002821 0.000000765 17 8 -0.000001369 0.000004366 -0.000004266 18 1 0.000000924 -0.000000971 0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007094 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006227 RMS 0.000001402 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.76D-09 DEPred=-6.46D-09 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.37D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00230 0.00246 0.00285 0.00587 0.01617 Eigenvalues --- 0.04661 0.04738 0.04927 0.05800 0.05842 Eigenvalues --- 0.05875 0.05885 0.05891 0.05966 0.06286 Eigenvalues --- 0.06367 0.10727 0.13437 0.14483 0.14714 Eigenvalues --- 0.15030 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16291 0.17172 Eigenvalues --- 0.22935 0.29554 0.31191 0.31322 0.32187 Eigenvalues --- 0.33953 0.33981 0.34750 0.34752 0.34764 Eigenvalues --- 0.34789 0.34829 0.34837 0.35012 0.35185 Eigenvalues --- 0.35345 0.46145 0.53943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.86287942D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.66013 0.15530 0.18457 Iteration 1 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R2 2.05939 0.00000 0.00000 0.00000 0.00000 2.05940 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05544 R4 2.85780 0.00000 0.00001 -0.00001 0.00000 2.85780 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 2.87407 0.00001 0.00000 0.00001 0.00001 2.87408 R8 2.62043 0.00000 0.00001 -0.00001 -0.00001 2.62043 R9 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R10 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R11 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R12 2.84629 0.00000 0.00001 -0.00001 0.00000 2.84630 R13 2.05939 0.00000 0.00000 0.00000 0.00000 2.05940 R14 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R15 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R16 2.85778 0.00000 0.00001 -0.00001 0.00000 2.85778 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92139 0.00000 0.00001 -0.00001 0.00000 1.92138 A2 1.92374 0.00000 0.00000 -0.00001 0.00000 1.92374 A3 1.89653 0.00000 -0.00001 0.00000 0.00000 1.89652 A4 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A5 1.89137 0.00000 -0.00001 0.00000 -0.00001 1.89137 A6 1.89500 0.00000 0.00001 0.00001 0.00002 1.89502 A7 1.91685 0.00000 0.00000 -0.00001 -0.00001 1.91684 A8 1.85699 0.00000 0.00001 0.00000 0.00000 1.85700 A9 1.98533 0.00000 -0.00001 0.00000 0.00000 1.98532 A10 1.85693 0.00000 0.00000 0.00000 0.00000 1.85694 A11 1.98528 0.00000 -0.00001 0.00000 -0.00001 1.98527 A12 1.85196 0.00000 0.00001 0.00001 0.00002 1.85198 A13 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A14 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A15 1.90550 0.00000 0.00000 0.00000 0.00001 1.90550 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.89502 0.00000 -0.00001 0.00000 0.00000 1.89502 A18 1.90550 0.00000 0.00000 0.00000 0.00001 1.90551 A19 1.92137 0.00000 0.00001 -0.00001 0.00000 1.92137 A20 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A21 1.89139 0.00000 -0.00001 0.00000 -0.00001 1.89138 A22 1.92376 0.00000 0.00000 -0.00001 0.00000 1.92376 A23 1.89654 0.00000 -0.00001 0.00000 0.00000 1.89653 A24 1.89498 0.00000 0.00001 0.00001 0.00002 1.89500 A25 1.91327 0.00000 0.00000 0.00000 0.00000 1.91328 A26 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A27 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.89296 0.00000 -0.00001 0.00000 -0.00001 1.89295 A29 1.91333 0.00000 0.00000 0.00001 0.00001 1.91334 A30 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A31 1.92827 0.00000 -0.00001 0.00002 0.00000 1.92827 D1 1.06794 0.00000 0.00004 0.00003 0.00007 1.06801 D2 -1.00968 0.00000 0.00005 0.00003 0.00007 -1.00961 D3 -3.11495 0.00000 0.00005 0.00003 0.00008 -3.11487 D4 -3.12762 0.00000 0.00004 0.00002 0.00006 -3.12757 D5 1.07794 0.00000 0.00004 0.00002 0.00006 1.07800 D6 -1.02733 0.00000 0.00004 0.00003 0.00007 -1.02726 D7 -1.02462 0.00000 0.00003 0.00003 0.00006 -1.02456 D8 -3.10225 0.00000 0.00004 0.00003 0.00007 -3.10218 D9 1.07567 0.00000 0.00004 0.00003 0.00007 1.07574 D10 -3.11354 0.00000 -0.00004 -0.00001 -0.00005 -3.11359 D11 -1.02177 0.00000 -0.00004 -0.00001 -0.00005 -1.02182 D12 1.07005 0.00000 -0.00005 -0.00001 -0.00005 1.06999 D13 -1.07022 0.00000 -0.00004 -0.00002 -0.00006 -1.07027 D14 1.02155 0.00000 -0.00004 -0.00002 -0.00006 1.02149 D15 3.11337 0.00000 -0.00004 -0.00002 -0.00006 3.11331 D16 1.04967 0.00000 -0.00004 -0.00002 -0.00006 1.04962 D17 3.14144 0.00000 -0.00004 -0.00002 -0.00006 3.14138 D18 -1.04993 0.00000 -0.00005 -0.00001 -0.00006 -1.04999 D19 1.10355 0.00000 0.00002 -0.00009 -0.00007 1.10348 D20 -1.10882 0.00000 0.00004 -0.00008 -0.00004 -1.10887 D21 3.13900 0.00000 0.00003 -0.00008 -0.00005 3.13895 D22 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14078 D23 1.05232 0.00000 0.00000 0.00001 0.00001 1.05233 D24 -1.03782 0.00000 0.00000 0.00000 0.00000 -1.03782 D25 -1.05150 0.00000 0.00000 0.00001 0.00001 -1.05149 D26 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14156 D27 1.05147 0.00000 0.00000 0.00000 0.00000 1.05147 D28 1.03780 0.00000 0.00000 0.00000 0.00001 1.03781 D29 -1.05227 0.00000 0.00000 0.00000 0.00001 -1.05227 D30 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D31 1.02719 0.00000 -0.00003 -0.00002 -0.00005 1.02714 D32 3.12745 0.00000 -0.00002 -0.00002 -0.00004 3.12740 D33 -1.07807 0.00000 -0.00003 -0.00002 -0.00004 -1.07812 D34 3.11480 0.00000 -0.00003 -0.00003 -0.00006 3.11474 D35 -1.06813 0.00000 -0.00003 -0.00003 -0.00005 -1.06818 D36 1.00954 0.00000 -0.00003 -0.00002 -0.00006 1.00949 D37 -1.07581 0.00000 -0.00002 -0.00003 -0.00005 -1.07586 D38 1.02445 0.00000 -0.00002 -0.00003 -0.00005 1.02440 D39 3.10212 0.00000 -0.00002 -0.00003 -0.00005 3.10207 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000144 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-6.462457D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414864 -0.875750 -1.234049 2 1 0 0.421099 -0.234064 -2.115767 3 1 0 1.320786 -1.480809 -1.205065 4 1 0 -0.471836 -1.505697 -1.233768 5 6 0 -0.879681 0.841764 -0.001470 6 1 0 -0.832707 1.472213 0.895744 7 1 0 -0.832242 1.469577 -0.900516 8 6 0 1.575092 0.921811 -0.001268 9 1 0 1.544765 1.546056 0.892342 10 1 0 2.482999 0.318965 -0.000219 11 1 0 1.544971 1.543255 -0.896834 12 6 0 0.414572 -0.871896 1.236846 13 1 0 1.320435 -1.477139 1.209905 14 1 0 0.420738 -0.227474 2.116568 15 1 0 -0.472195 -1.501744 1.238357 16 7 0 0.385595 -0.002159 0.000044 17 8 0 -1.939022 -0.053025 -0.000470 18 1 0 -2.782466 0.420903 0.001042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 H 1.089785 1.786949 0.000000 4 H 1.087690 1.786703 1.793025 0.000000 5 C 2.478902 2.705493 3.418340 2.682438 0.000000 6 H 3.406667 3.681387 4.215599 3.678722 1.097572 7 H 2.677140 2.439282 3.665114 3.015495 1.097581 8 C 2.469232 2.671864 2.699330 3.406137 2.456078 9 H 3.415167 3.671536 3.689336 4.230865 2.678221 10 H 2.688283 3.005465 2.457963 3.685388 3.403078 11 H 2.691179 2.430587 3.047988 3.671123 2.678191 12 C 2.470898 3.412754 2.674870 2.700251 2.478941 13 H 2.674815 3.662531 2.414973 3.030608 3.418369 14 H 3.412760 4.232340 3.662538 3.695307 2.705631 15 H 2.700284 3.695285 3.030764 2.472128 2.682396 16 N 1.512285 2.128779 2.124448 2.125584 1.520899 17 O 2.781973 3.174497 3.757122 2.404977 1.386670 18 H 3.664653 3.895214 4.680586 3.252008 1.948774 6 7 8 9 10 6 H 0.000000 7 H 1.796262 0.000000 8 C 2.627750 2.627537 0.000000 9 H 2.378622 2.978313 1.090477 0.000000 10 H 3.623071 3.622881 1.089826 1.784013 0.000000 11 H 2.978546 2.378357 1.090476 1.789178 1.784012 12 C 2.677107 3.406664 2.469234 2.691192 2.688284 13 H 3.665159 4.215569 2.699398 3.048095 2.458037 14 H 2.439359 3.681404 2.671819 2.430550 3.005379 15 H 3.015257 3.678744 3.406123 3.671095 3.685407 16 N 2.111945 2.111905 1.506196 2.129986 2.121845 17 O 2.086500 2.086471 3.646821 3.935854 4.437640 18 H 2.388996 2.390795 4.386254 4.559092 5.266452 11 12 13 14 15 11 H 0.000000 12 C 3.415164 0.000000 13 H 3.689382 1.089785 0.000000 14 H 3.671508 1.090518 1.786940 0.000000 15 H 4.230841 1.087688 1.793024 1.786715 0.000000 16 N 2.129988 1.512270 2.124442 2.128773 2.125553 17 O 3.935707 2.782248 3.757282 3.175020 2.405216 18 H 4.559887 3.663276 4.679498 3.893117 3.250365 16 17 18 16 N 0.000000 17 O 2.325174 0.000000 18 H 3.196184 0.967475 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 0.414851 -0.875758 -1.234024 2 1 0 0.421090 -0.234072 -2.115742 3 1 0 1.320771 -1.480821 -1.205040 4 1 0 -0.471851 -1.505701 -1.233742 5 6 0 -0.879685 0.841762 -0.001444 6 1 0 -0.832709 1.472211 0.895769 7 1 0 -0.832243 1.469575 -0.900490 8 6 0 1.575088 0.921798 -0.001242 9 1 0 1.544764 1.546043 0.892368 10 1 0 2.482993 0.318948 -0.000193 11 1 0 1.544970 1.543242 -0.896808 12 6 0 0.414560 -0.871904 1.236872 13 1 0 1.320420 -1.477151 1.209930 14 1 0 0.420729 -0.227481 2.116593 15 1 0 -0.472210 -1.501748 1.238382 16 7 0 0.385587 -0.002167 0.000070 17 8 0 -1.939030 -0.053022 -0.000444 18 1 0 -2.782472 0.420910 0.001068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734220 2.7358160 2.7259063 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 286.0249402923 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219057 A.U. after 4 cycles NFock= 4 Conv=0.70D-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 -0.000000806 0.000000504 -0.000000071 2 1 -0.000000066 0.000000468 -0.000000294 3 1 0.000000707 -0.000000244 0.000000367 4 1 -0.000000400 -0.000000640 -0.000000152 5 6 -0.000002895 -0.000000103 0.000001074 6 1 -0.000000201 0.000000653 -0.000000101 7 1 0.000000660 -0.000000315 -0.000000727 8 6 -0.000000725 0.000000601 -0.000000055 9 1 0.000000073 0.000000564 0.000000341 10 1 0.000000348 -0.000000107 0.000000004 11 1 0.000000070 0.000000569 -0.000000318 12 6 -0.000000780 0.000000480 -0.000000201 13 1 0.000000693 -0.000000216 -0.000000338 14 1 -0.000000014 0.000000489 0.000000386 15 1 -0.000000310 -0.000000602 0.000000113 16 7 0.000001818 -0.000001808 0.000000796 17 8 0.000000982 0.000000029 -0.000003145 18 1 0.000000845 -0.000000323 0.000002322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001817 RMS 0.000000461 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.39D-10 DEPred=-6.46D-10 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.23D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Eigenvalues --- 0.00230 0.00251 0.00285 0.00571 0.00948 Eigenvalues --- 0.04710 0.04811 0.04924 0.05800 0.05849 Eigenvalues --- 0.05875 0.05885 0.05890 0.05993 0.06276 Eigenvalues --- 0.06418 0.11025 0.13436 0.14572 0.14723 Eigenvalues --- 0.14991 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16295 0.16826 Eigenvalues --- 0.25631 0.29604 0.31202 0.31498 0.33315 Eigenvalues --- 0.33940 0.33962 0.34506 0.34751 0.34753 Eigenvalues --- 0.34764 0.34800 0.34837 0.34893 0.35176 Eigenvalues --- 0.35198 0.45392 0.53860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.28862107D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.33768 -0.28596 -0.02741 -0.02432 Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R2 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R3 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R4 2.85780 0.00000 0.00000 0.00000 0.00000 2.85780 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 2.87408 0.00000 0.00000 0.00001 0.00001 2.87409 R8 2.62043 0.00000 0.00000 -0.00001 -0.00001 2.62041 R9 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R10 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R11 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R12 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R13 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R14 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R15 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R16 2.85778 0.00000 0.00000 0.00000 -0.00001 2.85777 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A2 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A3 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A4 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A5 1.89137 0.00000 0.00000 0.00000 0.00000 1.89136 A6 1.89502 0.00000 0.00000 0.00001 0.00001 1.89503 A7 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A8 1.85700 0.00000 0.00000 0.00000 0.00000 1.85700 A9 1.98532 0.00000 0.00000 0.00001 0.00001 1.98533 A10 1.85694 0.00000 0.00000 -0.00001 -0.00001 1.85693 A11 1.98527 0.00000 0.00000 0.00000 0.00000 1.98527 A12 1.85198 0.00000 0.00001 -0.00001 0.00000 1.85198 A13 1.91669 0.00000 0.00000 0.00000 0.00000 1.91668 A14 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A15 1.90550 0.00000 0.00000 0.00000 0.00001 1.90551 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91668 A17 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A18 1.90551 0.00000 0.00000 0.00000 0.00001 1.90551 A19 1.92137 0.00000 0.00000 0.00000 0.00000 1.92136 A20 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A21 1.89138 0.00000 0.00000 0.00000 0.00000 1.89137 A22 1.92376 0.00000 0.00000 0.00000 0.00000 1.92376 A23 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A24 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A25 1.91328 0.00000 0.00000 -0.00001 0.00000 1.91327 A26 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A27 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.89295 0.00000 0.00000 0.00000 0.00000 1.89294 A29 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A30 1.91600 0.00000 0.00000 0.00001 0.00000 1.91600 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92828 D1 1.06801 0.00000 0.00002 0.00000 0.00002 1.06803 D2 -1.00961 0.00000 0.00002 0.00001 0.00002 -1.00959 D3 -3.11487 0.00000 0.00002 0.00000 0.00002 -3.11486 D4 -3.12757 0.00000 0.00001 0.00000 0.00001 -3.12755 D5 1.07800 0.00000 0.00002 0.00000 0.00002 1.07802 D6 -1.02726 0.00000 0.00002 -0.00001 0.00001 -1.02725 D7 -1.02456 0.00000 0.00002 0.00000 0.00002 -1.02454 D8 -3.10218 0.00000 0.00002 0.00001 0.00002 -3.10215 D9 1.07574 0.00000 0.00002 0.00000 0.00001 1.07576 D10 -3.11359 0.00000 -0.00001 0.00000 -0.00001 -3.11360 D11 -1.02182 0.00000 -0.00001 0.00000 -0.00001 -1.02184 D12 1.06999 0.00000 -0.00001 0.00000 -0.00001 1.06999 D13 -1.07027 0.00000 -0.00001 -0.00001 -0.00002 -1.07029 D14 1.02149 0.00000 -0.00001 -0.00001 -0.00002 1.02147 D15 3.11331 0.00000 -0.00001 -0.00001 -0.00002 3.11329 D16 1.04962 0.00000 -0.00001 -0.00001 -0.00002 1.04960 D17 3.14138 0.00000 -0.00001 -0.00001 -0.00002 3.14136 D18 -1.04999 0.00000 -0.00001 -0.00001 -0.00002 -1.05001 D19 1.10348 0.00000 -0.00003 -0.00013 -0.00016 1.10332 D20 -1.10887 0.00000 -0.00002 -0.00014 -0.00016 -1.10903 D21 3.13895 0.00000 -0.00002 -0.00013 -0.00015 3.13880 D22 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D23 1.05233 0.00000 0.00000 0.00000 0.00001 1.05234 D24 -1.03782 0.00000 0.00000 0.00000 0.00001 -1.03782 D25 -1.05149 0.00000 0.00000 0.00000 0.00000 -1.05149 D26 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D27 1.05147 0.00000 0.00000 0.00000 0.00000 1.05147 D28 1.03781 0.00000 0.00000 0.00000 0.00000 1.03780 D29 -1.05227 0.00000 0.00000 0.00000 0.00000 -1.05226 D30 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D31 1.02714 0.00000 -0.00001 0.00000 -0.00001 1.02713 D32 3.12740 0.00000 -0.00001 0.00000 -0.00002 3.12739 D33 -1.07812 0.00000 -0.00001 -0.00001 -0.00002 -1.07813 D34 3.11474 0.00000 -0.00002 0.00000 -0.00002 3.11472 D35 -1.06818 0.00000 -0.00001 -0.00001 -0.00002 -1.06820 D36 1.00949 0.00000 -0.00001 -0.00001 -0.00002 1.00946 D37 -1.07586 0.00000 -0.00002 0.00000 -0.00001 -1.07588 D38 1.02440 0.00000 -0.00001 -0.00001 -0.00002 1.02438 D39 3.10207 0.00000 -0.00001 -0.00001 -0.00002 3.10205 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000163 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-3.375021D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414869 -0.875754 -1.234049 2 1 0 0.421126 -0.234069 -2.115769 3 1 0 1.320786 -1.480823 -1.205051 4 1 0 -0.471837 -1.505694 -1.233788 5 6 0 -0.879685 0.841762 -0.001484 6 1 0 -0.832723 1.472205 0.895735 7 1 0 -0.832226 1.469586 -0.900523 8 6 0 1.575087 0.921815 -0.001268 9 1 0 1.544760 1.546063 0.892341 10 1 0 2.482998 0.318974 -0.000215 11 1 0 1.544972 1.543260 -0.896834 12 6 0 0.414566 -0.871896 1.236842 13 1 0 1.320423 -1.477149 1.209896 14 1 0 0.420747 -0.227472 2.116564 15 1 0 -0.472207 -1.501736 1.238366 16 7 0 0.385597 -0.002162 0.000041 17 8 0 -1.939020 -0.053024 -0.000514 18 1 0 -2.782465 0.420899 0.001129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090518 0.000000 3 H 1.089786 1.786949 0.000000 4 H 1.087691 1.786702 1.793026 0.000000 5 C 2.478901 2.705499 3.418340 2.682437 0.000000 6 H 3.406667 3.681395 4.215599 3.678721 1.097572 7 H 2.677145 2.439294 3.665120 3.015499 1.097582 8 C 2.469234 2.671855 2.699339 3.406143 2.456077 9 H 3.415171 3.671532 3.689344 4.230876 2.678227 10 H 2.688286 3.005452 2.457974 3.685400 3.403080 11 H 2.691186 2.430583 3.048005 3.671128 2.678193 12 C 2.470894 3.412750 2.674858 2.700263 2.478943 13 H 2.674803 3.662517 2.414950 3.030611 3.418372 14 H 3.412757 4.232338 3.662524 3.695324 2.705645 15 H 2.700295 3.695301 3.030767 2.472157 2.682397 16 N 1.512283 2.128778 2.124444 2.125591 1.520904 17 O 2.781957 3.174487 3.757107 2.404962 1.386663 18 H 3.664685 3.895284 4.680607 3.252043 1.948770 6 7 8 9 10 6 H 0.000000 7 H 1.796260 0.000000 8 C 2.627754 2.627521 0.000000 9 H 2.378632 2.978300 1.090478 0.000000 10 H 3.623075 3.622868 1.089826 1.784011 0.000000 11 H 2.978554 2.378342 1.090477 1.789177 1.784011 12 C 2.677105 3.406663 2.469235 2.691198 2.688288 13 H 3.665163 4.215567 2.699407 3.048111 2.458050 14 H 2.439367 3.681408 2.671811 2.430546 3.005368 15 H 3.015244 3.678752 3.406128 3.671100 3.685419 16 N 2.111949 2.111906 1.506195 2.129991 2.121844 17 O 2.086499 2.086468 3.646815 3.935860 4.437638 18 H 2.388946 2.390848 4.386249 4.559071 5.266450 11 12 13 14 15 11 H 0.000000 12 C 3.415167 0.000000 13 H 3.689391 1.089786 0.000000 14 H 3.671504 1.090519 1.786940 0.000000 15 H 4.230851 1.087689 1.793025 1.786714 0.000000 16 N 2.129992 1.512267 2.124437 2.128772 2.125559 17 O 3.935697 2.782259 3.757285 3.175051 2.405230 18 H 4.559906 3.663238 4.679465 3.893074 3.250319 16 17 18 16 N 0.000000 17 O 2.325173 0.000000 18 H 3.196185 0.967474 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 0.414857 -0.875762 -1.234015 2 1 0 0.421117 -0.234077 -2.115735 3 1 0 1.320771 -1.480835 -1.205017 4 1 0 -0.471852 -1.505697 -1.233754 5 6 0 -0.879689 0.841761 -0.001450 6 1 0 -0.832723 1.472204 0.895769 7 1 0 -0.832226 1.469584 -0.900489 8 6 0 1.575084 0.921802 -0.001234 9 1 0 1.544760 1.546050 0.892375 10 1 0 2.482992 0.318957 -0.000181 11 1 0 1.544972 1.543247 -0.896800 12 6 0 0.414554 -0.871903 1.236875 13 1 0 1.320408 -1.477161 1.209930 14 1 0 0.420738 -0.227480 2.116598 15 1 0 -0.472222 -1.501740 1.238400 16 7 0 0.385589 -0.002169 0.000075 17 8 0 -1.939028 -0.053020 -0.000480 18 1 0 -2.782471 0.420907 0.001162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734185 2.7358216 2.7259068 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 286.0250132066 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219058 A.U. after 4 cycles NFock= 4 Conv=0.82D-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 0.000000684 0.000000144 -0.000002305 2 1 -0.000000156 0.000000124 0.000000268 3 1 0.000000180 -0.000000080 0.000000105 4 1 0.000000111 0.000000010 0.000000861 5 6 0.000001713 0.000002553 0.000001012 6 1 -0.000000460 0.000000102 -0.000000321 7 1 0.000000456 -0.000000862 -0.000000546 8 6 0.000001413 0.000000388 -0.000000061 9 1 -0.000000644 -0.000000103 0.000000095 10 1 0.000000111 -0.000000092 0.000000021 11 1 -0.000000629 -0.000000130 -0.000000032 12 6 0.000000700 0.000000262 0.000002075 13 1 0.000000126 -0.000000139 -0.000000032 14 1 -0.000000051 0.000000158 -0.000000250 15 1 0.000000023 -0.000000016 -0.000000984 16 7 -0.000002019 0.000000357 0.000000738 17 8 -0.000001499 -0.000002819 -0.000003123 18 1 -0.000000060 0.000000143 0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002608 RMS 0.000000518 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= -6.11D-10 DEPred=-3.38D-10 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.87D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 Eigenvalues --- 0.00106 0.00231 0.00285 0.00292 0.00602 Eigenvalues --- 0.04717 0.04917 0.04967 0.05814 0.05857 Eigenvalues --- 0.05875 0.05885 0.05890 0.06112 0.06283 Eigenvalues --- 0.06580 0.10989 0.13436 0.14620 0.14724 Eigenvalues --- 0.15379 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.16291 0.21014 Eigenvalues --- 0.25423 0.30480 0.31196 0.31681 0.33883 Eigenvalues --- 0.33953 0.34234 0.34734 0.34752 0.34764 Eigenvalues --- 0.34801 0.34837 0.34852 0.35188 0.35233 Eigenvalues --- 0.36163 0.53507 0.64167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.15510929D-10. DidBck=F Rises=F RFO-DIIS coefs: 3.13670 -1.03083 -0.74609 -0.17780 -0.18199 Iteration 1 RMS(Cart)= 0.00012759 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00000 0.00000 0.00000 0.00001 2.06079 R2 2.05940 0.00000 0.00000 0.00000 0.00001 2.05940 R3 2.05544 0.00000 0.00000 0.00000 0.00001 2.05544 R4 2.85780 0.00000 -0.00002 0.00000 -0.00002 2.85778 R5 2.07411 0.00000 0.00000 0.00000 0.00001 2.07412 R6 2.07413 0.00000 0.00001 0.00000 0.00001 2.07414 R7 2.87409 0.00000 0.00003 0.00002 0.00005 2.87415 R8 2.62041 0.00000 -0.00004 -0.00001 -0.00006 2.62036 R9 2.06070 0.00000 0.00000 0.00000 0.00001 2.06071 R10 2.05947 0.00000 0.00000 0.00000 0.00000 2.05948 R11 2.06070 0.00000 0.00000 0.00000 0.00000 2.06071 R12 2.84630 0.00000 -0.00001 0.00000 -0.00001 2.84628 R13 2.05940 0.00000 0.00000 0.00000 0.00001 2.05940 R14 2.06078 0.00000 0.00000 0.00000 0.00001 2.06079 R15 2.05543 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.85777 0.00000 -0.00002 -0.00001 -0.00003 2.85774 R17 1.82826 0.00000 0.00000 0.00000 -0.00001 1.82825 A1 1.92138 0.00000 -0.00001 0.00000 -0.00001 1.92137 A2 1.92374 0.00000 -0.00002 0.00000 -0.00002 1.92372 A3 1.89652 0.00000 0.00000 0.00000 0.00000 1.89653 A4 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A5 1.89136 0.00000 0.00000 0.00000 -0.00001 1.89136 A6 1.89503 0.00000 0.00003 0.00000 0.00004 1.89506 A7 1.91684 0.00000 -0.00002 0.00000 -0.00002 1.91682 A8 1.85700 0.00000 0.00000 0.00000 -0.00001 1.85699 A9 1.98533 0.00000 0.00002 0.00001 0.00003 1.98536 A10 1.85693 0.00000 -0.00002 -0.00001 -0.00003 1.85690 A11 1.98527 0.00000 0.00001 0.00000 0.00001 1.98528 A12 1.85198 0.00000 0.00002 0.00000 0.00002 1.85200 A13 1.91668 0.00000 -0.00001 0.00000 -0.00002 1.91667 A14 1.92410 0.00000 -0.00001 0.00000 -0.00001 1.92409 A15 1.90551 0.00000 0.00002 0.00000 0.00002 1.90553 A16 1.91668 0.00000 -0.00001 0.00000 -0.00002 1.91667 A17 1.89502 0.00000 0.00000 0.00000 0.00000 1.89503 A18 1.90551 0.00000 0.00002 0.00000 0.00002 1.90553 A19 1.92136 0.00000 -0.00002 0.00000 -0.00002 1.92135 A20 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A21 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A22 1.92376 0.00000 -0.00001 0.00000 -0.00001 1.92374 A23 1.89653 0.00000 0.00001 0.00000 0.00001 1.89654 A24 1.89501 0.00000 0.00003 0.00000 0.00003 1.89504 A25 1.91327 0.00000 -0.00001 -0.00001 -0.00001 1.91326 A26 1.91598 0.00000 0.00001 0.00000 0.00001 1.91599 A27 1.91219 0.00000 -0.00001 0.00001 0.00000 1.91219 A28 1.89294 0.00000 -0.00001 0.00000 -0.00002 1.89293 A29 1.91334 0.00000 0.00001 0.00000 0.00001 1.91335 A30 1.91600 0.00000 0.00001 0.00000 0.00001 1.91602 A31 1.92828 0.00000 0.00003 0.00000 0.00003 1.92831 D1 1.06803 0.00000 0.00007 -0.00004 0.00004 1.06806 D2 -1.00959 0.00000 0.00009 -0.00003 0.00006 -1.00953 D3 -3.11486 0.00000 0.00007 -0.00003 0.00004 -3.11482 D4 -3.12755 0.00000 0.00005 -0.00003 0.00002 -3.12753 D5 1.07802 0.00000 0.00007 -0.00002 0.00004 1.07806 D6 -1.02725 0.00000 0.00006 -0.00003 0.00002 -1.02723 D7 -1.02454 0.00000 0.00007 -0.00004 0.00003 -1.02451 D8 -3.10215 0.00000 0.00008 -0.00003 0.00006 -3.10210 D9 1.07576 0.00000 0.00007 -0.00004 0.00004 1.07580 D10 -3.11360 0.00000 -0.00003 -0.00002 -0.00005 -3.11364 D11 -1.02184 0.00000 -0.00003 -0.00002 -0.00005 -1.02189 D12 1.06999 0.00000 -0.00002 -0.00002 -0.00004 1.06994 D13 -1.07029 0.00000 -0.00006 -0.00003 -0.00009 -1.07038 D14 1.02147 0.00000 -0.00006 -0.00004 -0.00010 1.02137 D15 3.11329 0.00000 -0.00005 -0.00003 -0.00009 3.11320 D16 1.04960 0.00000 -0.00005 -0.00003 -0.00009 1.04951 D17 3.14136 0.00000 -0.00006 -0.00004 -0.00009 3.14127 D18 -1.05001 0.00000 -0.00005 -0.00004 -0.00008 -1.05009 D19 1.10332 0.00000 -0.00043 -0.00047 -0.00090 1.10242 D20 -1.10903 0.00000 -0.00042 -0.00048 -0.00090 -1.10993 D21 3.13880 0.00000 -0.00042 -0.00046 -0.00088 3.13791 D22 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14077 D23 1.05234 0.00000 0.00002 0.00001 0.00003 1.05237 D24 -1.03782 0.00000 0.00001 0.00001 0.00002 -1.03780 D25 -1.05149 0.00000 0.00000 0.00000 0.00000 -1.05149 D26 -3.14156 0.00000 0.00001 0.00001 0.00002 -3.14154 D27 1.05147 0.00000 0.00001 0.00001 0.00001 1.05149 D28 1.03780 0.00000 0.00000 0.00000 -0.00001 1.03780 D29 -1.05226 0.00000 0.00001 0.00001 0.00001 -1.05225 D30 3.14077 0.00000 0.00000 0.00001 0.00001 3.14077 D31 1.02713 0.00000 -0.00006 0.00001 -0.00004 1.02708 D32 3.12739 0.00000 -0.00006 0.00001 -0.00005 3.12733 D33 -1.07813 0.00000 -0.00007 0.00001 -0.00006 -1.07819 D34 3.11472 0.00000 -0.00007 0.00001 -0.00006 3.11466 D35 -1.06820 0.00000 -0.00008 0.00001 -0.00007 -1.06827 D36 1.00946 0.00000 -0.00009 0.00001 -0.00008 1.00938 D37 -1.07588 0.00000 -0.00007 0.00002 -0.00005 -1.07593 D38 1.02438 0.00000 -0.00008 0.00001 -0.00007 1.02432 D39 3.10205 0.00000 -0.00008 0.00001 -0.00007 3.10197 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000983 0.000060 NO RMS Displacement 0.000128 0.000040 NO Predicted change in Energy=-1.899942D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414912 -0.875774 -1.234053 2 1 0 0.421237 -0.234097 -2.115783 3 1 0 1.320821 -1.480857 -1.205005 4 1 0 -0.471803 -1.505707 -1.233866 5 6 0 -0.879709 0.841757 -0.001568 6 1 0 -0.832802 1.472178 0.895672 7 1 0 -0.832142 1.469625 -0.900578 8 6 0 1.575065 0.921822 -0.001263 9 1 0 1.544725 1.546080 0.892342 10 1 0 2.482994 0.319004 -0.000186 11 1 0 1.544981 1.543269 -0.896832 12 6 0 0.414534 -0.871894 1.236817 13 1 0 1.320374 -1.477177 1.209878 14 1 0 0.420752 -0.227467 2.116542 15 1 0 -0.472258 -1.501711 1.238376 16 7 0 0.385601 -0.002177 0.000021 17 8 0 -1.939032 -0.052997 -0.000744 18 1 0 -2.782481 0.420910 0.001649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090521 0.000000 3 H 1.089789 1.786947 0.000000 4 H 1.087694 1.786697 1.793028 0.000000 5 C 2.478906 2.705517 3.418351 2.682448 0.000000 6 H 3.406670 3.681419 4.215608 3.678730 1.097575 7 H 2.677171 2.439334 3.665143 3.015547 1.097588 8 C 2.469227 2.671828 2.699352 3.406153 2.456080 9 H 3.415174 3.671521 3.689356 4.230904 2.678250 10 H 2.688287 3.005415 2.457994 3.685426 3.403093 11 H 2.691197 2.430570 3.048042 3.671139 2.678196 12 C 2.470873 3.412734 2.674824 2.700294 2.478963 13 H 2.674761 3.662474 2.414886 3.030610 3.418394 14 H 3.412744 4.232330 3.662483 3.695374 2.705703 15 H 2.700329 3.695343 3.030788 2.472246 2.682409 16 N 1.512274 2.128775 2.124434 2.125611 1.520933 17 O 2.781918 3.174438 3.757083 2.404936 1.386633 18 H 3.664924 3.895684 4.680792 3.252319 1.948760 6 7 8 9 10 6 H 0.000000 7 H 1.796252 0.000000 8 C 2.627777 2.627452 0.000000 9 H 2.378678 2.978238 1.090481 0.000000 10 H 3.623104 3.622812 1.089829 1.784005 0.000000 11 H 2.978586 2.378266 1.090479 1.789175 1.784004 12 C 2.677106 3.406665 2.469228 2.691206 2.688297 13 H 3.665186 4.215565 2.699430 3.048155 2.458089 14 H 2.439409 3.681423 2.671779 2.430525 3.005330 15 H 3.015204 3.678788 3.406134 3.671102 3.685452 16 N 2.111971 2.111914 1.506187 2.130001 2.121842 17 O 2.086496 2.086452 3.646800 3.935888 4.437646 18 H 2.388659 2.391159 4.386244 4.558953 5.266462 11 12 13 14 15 11 H 0.000000 12 C 3.415168 0.000000 13 H 3.689412 1.089789 0.000000 14 H 3.671487 1.090523 1.786934 0.000000 15 H 4.230871 1.087691 1.793027 1.786712 0.000000 16 N 2.130002 1.512252 2.124424 2.128768 2.125570 17 O 3.935655 2.782341 3.757342 3.175204 2.405331 18 H 4.560031 3.663043 4.679313 3.892797 3.250092 16 17 18 16 N 0.000000 17 O 2.325189 0.000000 18 H 3.196209 0.967470 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 0.414745 -0.876388 -1.233598 2 1 0 0.420935 -0.235149 -2.115648 3 1 0 1.320666 -1.481444 -1.204378 4 1 0 -0.471961 -1.506332 -1.232972 5 6 0 -0.879724 0.841738 -0.001783 6 1 0 -0.832698 1.472606 0.895137 7 1 0 -0.832294 1.469159 -0.901112 8 6 0 1.575049 0.921837 -0.001867 9 1 0 1.544827 1.546540 0.891431 10 1 0 2.482987 0.319032 -0.000620 11 1 0 1.544828 1.542838 -0.897741 12 6 0 0.414719 -0.871279 1.237269 13 1 0 1.320564 -1.476562 1.210502 14 1 0 0.421054 -0.226415 2.116673 15 1 0 -0.472064 -1.501108 1.239269 16 7 0 0.385598 -0.002177 0.000046 17 8 0 -1.939035 -0.053030 -0.000363 18 1 0 -2.782490 0.420866 0.001915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734151 2.7358218 2.7258880 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 286.0249759193 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000250 -0.000054 -0.000009 Ang= 0.03 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) = -289.393219060 A.U. after 6 cycles NFock= 6 Conv=0.28D-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 0.000004446 -0.000001656 -0.000011283 2 1 -0.000000590 -0.000000550 0.000002335 3 1 -0.000001388 0.000000279 -0.000000138 4 1 0.000000982 0.000001578 0.000004109 5 6 0.000020712 0.000015235 0.000001137 6 1 -0.000001151 -0.000002301 -0.000001042 7 1 0.000000108 -0.000003351 -0.000000252 8 6 0.000009701 0.000002253 -0.000000132 9 1 -0.000002834 -0.000001952 -0.000000714 10 1 -0.000001019 -0.000000443 0.000000111 11 1 -0.000002718 -0.000001999 0.000000838 12 6 0.000004302 -0.000001082 0.000011443 13 1 -0.000001549 0.000000010 0.000000260 14 1 -0.000000296 -0.000000617 -0.000002649 15 1 0.000000534 0.000001452 -0.000004603 16 7 -0.000018246 0.000008105 0.000000840 17 8 -0.000009087 -0.000017655 -0.000003606 18 1 -0.000001907 0.000002693 0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020712 RMS 0.000006082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017745 RMS 0.000002944 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= -2.38D-09 DEPred=-1.90D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.59D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 0 Eigenvalues --- 0.00045 0.00231 0.00276 0.00285 0.00592 Eigenvalues --- 0.04724 0.04918 0.04985 0.05814 0.05869 Eigenvalues --- 0.05875 0.05885 0.05890 0.06084 0.06286 Eigenvalues --- 0.06748 0.11041 0.13436 0.14611 0.14722 Eigenvalues --- 0.15942 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16167 0.16287 0.20549 Eigenvalues --- 0.25363 0.31082 0.31245 0.31759 0.33944 Eigenvalues --- 0.33963 0.34674 0.34750 0.34755 0.34764 Eigenvalues --- 0.34827 0.34837 0.34865 0.35196 0.35441 Eigenvalues --- 0.37534 0.53803 0.99403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.18712930D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.00763 2.52148 -2.36497 -0.11038 -0.05376 Iteration 1 RMS(Cart)= 0.00019560 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 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 2.06079 R2 2.05940 0.00000 0.00000 0.00000 0.00000 2.05941 R3 2.05544 0.00000 0.00001 0.00000 0.00000 2.05545 R4 2.85778 0.00000 -0.00001 -0.00002 -0.00003 2.85776 R5 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R6 2.07414 0.00000 0.00001 0.00001 0.00001 2.07415 R7 2.87415 -0.00001 0.00003 0.00003 0.00006 2.87421 R8 2.62036 0.00002 -0.00004 -0.00004 -0.00007 2.62028 R9 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R10 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R11 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R12 2.84628 0.00000 0.00000 -0.00002 -0.00003 2.84625 R13 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R14 2.06079 0.00000 0.00001 0.00000 0.00001 2.06080 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.85774 0.00000 -0.00002 -0.00003 -0.00004 2.85770 R17 1.82825 0.00000 -0.00001 0.00000 -0.00001 1.82825 A1 1.92137 0.00000 -0.00001 -0.00001 -0.00002 1.92135 A2 1.92372 0.00000 -0.00001 -0.00001 -0.00002 1.92370 A3 1.89653 0.00000 0.00000 0.00001 0.00001 1.89654 A4 1.93490 0.00000 0.00000 0.00000 -0.00001 1.93489 A5 1.89136 0.00000 -0.00001 0.00001 0.00000 1.89136 A6 1.89506 -0.00001 0.00003 0.00000 0.00003 1.89510 A7 1.91682 0.00000 -0.00001 -0.00001 -0.00003 1.91679 A8 1.85699 0.00000 0.00000 -0.00001 -0.00001 1.85698 A9 1.98536 0.00000 0.00002 0.00003 0.00005 1.98541 A10 1.85690 0.00000 -0.00001 -0.00003 -0.00004 1.85686 A11 1.98528 0.00000 0.00001 0.00001 0.00001 1.98530 A12 1.85200 -0.00001 0.00000 0.00001 0.00001 1.85201 A13 1.91667 0.00000 -0.00001 -0.00001 -0.00002 1.91665 A14 1.92409 0.00000 -0.00001 0.00000 -0.00001 1.92408 A15 1.90553 0.00000 0.00002 0.00000 0.00002 1.90555 A16 1.91667 0.00000 -0.00001 -0.00001 -0.00002 1.91665 A17 1.89503 0.00000 0.00000 0.00001 0.00001 1.89504 A18 1.90553 0.00000 0.00002 0.00000 0.00002 1.90555 A19 1.92135 0.00000 -0.00001 -0.00002 -0.00003 1.92132 A20 1.93490 0.00000 0.00000 0.00000 0.00000 1.93489 A21 1.89137 0.00000 -0.00001 0.00002 0.00001 1.89138 A22 1.92374 0.00000 -0.00001 -0.00001 -0.00002 1.92373 A23 1.89654 0.00000 0.00000 0.00001 0.00002 1.89656 A24 1.89504 -0.00001 0.00003 0.00000 0.00003 1.89506 A25 1.91326 0.00000 -0.00001 -0.00001 -0.00002 1.91324 A26 1.91599 0.00000 0.00001 0.00000 0.00001 1.91600 A27 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.89293 0.00000 -0.00001 0.00000 -0.00001 1.89291 A29 1.91335 0.00000 0.00000 0.00001 0.00001 1.91336 A30 1.91602 0.00000 0.00001 0.00001 0.00002 1.91603 A31 1.92831 0.00000 0.00001 0.00004 0.00005 1.92835 D1 1.06806 0.00000 0.00005 -0.00004 0.00002 1.06808 D2 -1.00953 0.00000 0.00007 -0.00003 0.00004 -1.00949 D3 -3.11482 0.00000 0.00005 -0.00004 0.00001 -3.11480 D4 -3.12753 0.00000 0.00004 -0.00004 0.00000 -3.12753 D5 1.07806 0.00000 0.00006 -0.00003 0.00003 1.07809 D6 -1.02723 0.00000 0.00004 -0.00004 0.00000 -1.02723 D7 -1.02451 0.00000 0.00005 -0.00003 0.00002 -1.02449 D8 -3.10210 0.00000 0.00007 -0.00002 0.00004 -3.10206 D9 1.07580 0.00000 0.00005 -0.00003 0.00002 1.07581 D10 -3.11364 0.00000 -0.00002 -0.00005 -0.00006 -3.11371 D11 -1.02189 0.00000 -0.00002 -0.00006 -0.00007 -1.02196 D12 1.06994 0.00000 -0.00001 -0.00005 -0.00005 1.06989 D13 -1.07038 0.00000 -0.00004 -0.00008 -0.00012 -1.07050 D14 1.02137 0.00000 -0.00004 -0.00009 -0.00013 1.02124 D15 3.11320 0.00000 -0.00003 -0.00008 -0.00011 3.11309 D16 1.04951 0.00000 -0.00004 -0.00008 -0.00012 1.04939 D17 3.14127 0.00000 -0.00004 -0.00009 -0.00013 3.14114 D18 -1.05009 0.00000 -0.00003 -0.00008 -0.00011 -1.05020 D19 1.10242 0.00000 -0.00041 -0.00097 -0.00138 1.10104 D20 -1.10993 0.00000 -0.00042 -0.00098 -0.00140 -1.11133 D21 3.13791 0.00000 -0.00041 -0.00095 -0.00136 3.13655 D22 -3.14077 0.00000 0.00000 0.00001 0.00001 -3.14077 D23 1.05237 0.00000 0.00001 0.00002 0.00004 1.05240 D24 -1.03780 0.00000 0.00001 0.00001 0.00002 -1.03778 D25 -1.05149 0.00000 0.00000 0.00000 0.00000 -1.05149 D26 -3.14154 0.00000 0.00001 0.00002 0.00003 -3.14151 D27 1.05149 0.00000 0.00001 0.00001 0.00001 1.05150 D28 1.03780 0.00000 -0.00001 0.00000 -0.00001 1.03779 D29 -1.05225 0.00000 0.00000 0.00002 0.00002 -1.05223 D30 3.14077 0.00000 0.00000 0.00001 0.00001 3.14078 D31 1.02708 0.00000 -0.00004 0.00001 -0.00004 1.02705 D32 3.12733 0.00000 -0.00005 0.00000 -0.00006 3.12728 D33 -1.07819 0.00000 -0.00006 0.00000 -0.00006 -1.07825 D34 3.11466 0.00000 -0.00006 0.00000 -0.00005 3.11461 D35 -1.06827 0.00000 -0.00007 -0.00001 -0.00008 -1.06835 D36 1.00938 0.00000 -0.00008 0.00000 -0.00008 1.00931 D37 -1.07593 0.00000 -0.00005 0.00000 -0.00005 -1.07598 D38 1.02432 0.00000 -0.00006 -0.00001 -0.00007 1.02425 D39 3.10197 0.00000 -0.00007 0.00000 -0.00007 3.10190 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.001548 0.000060 NO RMS Displacement 0.000196 0.000040 NO Predicted change in Energy=-2.398040D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414977 -0.875795 -1.234062 2 1 0 0.421364 -0.234136 -2.115808 3 1 0 1.320880 -1.480885 -1.204965 4 1 0 -0.471740 -1.505726 -1.233952 5 6 0 -0.879733 0.841754 -0.001702 6 1 0 -0.832911 1.472145 0.895567 7 1 0 -0.832010 1.469675 -0.900674 8 6 0 1.575043 0.921825 -0.001253 9 1 0 1.544674 1.546095 0.892344 10 1 0 2.482992 0.319033 -0.000134 11 1 0 1.545004 1.543270 -0.896826 12 6 0 0.414477 -0.871881 1.236776 13 1 0 1.320295 -1.477201 1.209878 14 1 0 0.420711 -0.227458 2.116508 15 1 0 -0.472337 -1.501670 1.238349 16 7 0 0.385610 -0.002189 -0.000011 17 8 0 -1.939031 -0.052968 -0.001084 18 1 0 -2.782495 0.420899 0.002468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090524 0.000000 3 H 1.089790 1.786939 0.000000 4 H 1.087695 1.786686 1.793027 0.000000 5 C 2.478902 2.705519 3.418361 2.682454 0.000000 6 H 3.406664 3.681437 4.215619 3.678724 1.097578 7 H 2.677191 2.439358 3.665152 3.015607 1.097595 8 C 2.469212 2.671809 2.699359 3.406153 2.456082 9 H 3.415167 3.671515 3.689363 4.230919 2.678276 10 H 2.688285 3.005392 2.458013 3.685444 3.403110 11 H 2.691202 2.430567 3.048065 3.671143 2.678194 12 C 2.470841 3.412709 2.674800 2.700303 2.478982 13 H 2.674721 3.662441 2.414846 3.030596 3.418421 14 H 3.412725 4.232321 3.662454 3.695406 2.705769 15 H 2.700344 3.695363 3.030815 2.472304 2.682411 16 N 1.512260 2.128773 2.124427 2.125626 1.520965 17 O 2.781839 3.174326 3.757034 2.404873 1.386593 18 H 3.665275 3.896264 4.681064 3.252723 1.948753 6 7 8 9 10 6 H 0.000000 7 H 1.796243 0.000000 8 C 2.627810 2.627357 0.000000 9 H 2.378737 2.978151 1.090482 0.000000 10 H 3.623142 3.622732 1.089830 1.783995 0.000000 11 H 2.978626 2.378157 1.090480 1.789172 1.783993 12 C 2.677099 3.406657 2.469213 2.691206 2.688304 13 H 3.665205 4.215558 2.699455 3.048195 2.458140 14 H 2.439450 3.681435 2.671750 2.430507 3.005300 15 H 3.015143 3.678814 3.406128 3.671093 3.685481 16 N 2.111993 2.111914 1.506173 2.130003 2.121838 17 O 2.086493 2.086433 3.646772 3.935914 4.437643 18 H 2.388225 2.391650 4.386237 4.558765 5.266472 11 12 13 14 15 11 H 0.000000 12 C 3.415159 0.000000 13 H 3.689436 1.089790 0.000000 14 H 3.671471 1.090527 1.786921 0.000000 15 H 4.230874 1.087692 1.793025 1.786705 0.000000 16 N 2.130004 1.512230 2.124412 2.128763 2.125570 17 O 3.935586 2.782430 3.757403 3.175378 2.405436 18 H 4.560230 3.662707 4.679050 3.892308 3.249692 16 17 18 16 N 0.000000 17 O 2.325196 0.000000 18 H 3.196231 0.967467 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 0.414764 -0.877309 -1.232917 2 1 0 0.420960 -0.236736 -2.115454 3 1 0 1.320692 -1.482335 -1.203251 4 1 0 -0.471933 -1.507267 -1.231859 5 6 0 -0.879760 0.841716 -0.002422 6 1 0 -0.832784 1.473213 0.894060 7 1 0 -0.832231 1.468532 -0.902177 8 6 0 1.575014 0.921864 -0.002548 9 1 0 1.544798 1.547234 0.890285 10 1 0 2.482981 0.319103 -0.000863 11 1 0 1.544781 1.542205 -0.898880 12 6 0 0.414743 -0.870352 1.237914 13 1 0 1.320576 -1.475676 1.211586 14 1 0 0.421128 -0.224845 2.116851 15 1 0 -0.472050 -1.500165 1.240435 16 7 0 0.385609 -0.002185 0.000063 17 8 0 -1.939030 -0.053037 -0.000497 18 1 0 -2.782508 0.420808 0.002635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734385 2.7358400 2.7258865 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 286.0257117782 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 0.000000 -0.000008 Ang= 0.04 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) = -289.393219063 A.U. after 6 cycles NFock= 6 Conv=0.42D-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 0.000007306 -0.000004766 -0.000023012 2 1 -0.000001073 -0.000000181 0.000004469 3 1 -0.000001903 0.000000208 0.000000806 4 1 0.000001375 0.000002294 0.000007074 5 6 0.000045908 0.000030791 0.000001487 6 1 -0.000003000 -0.000004492 -0.000001610 7 1 -0.000001287 -0.000005851 -0.000000201 8 6 0.000019737 0.000005709 -0.000000221 9 1 -0.000004924 -0.000002980 -0.000000865 10 1 -0.000001917 -0.000001437 0.000000211 11 1 -0.000004758 -0.000003127 0.000001101 12 6 0.000006994 -0.000003955 0.000023544 13 1 -0.000002220 -0.000000294 -0.000000596 14 1 -0.000000525 -0.000000200 -0.000004955 15 1 0.000000597 0.000002026 -0.000007916 16 7 -0.000035032 0.000016014 0.000000778 17 8 -0.000022545 -0.000035497 -0.000004728 18 1 -0.000002733 0.000005737 0.000004633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045908 RMS 0.000012444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038207 RMS 0.000005748 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= -3.05D-09 DEPred=-2.40D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.43D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 0 Eigenvalues --- 0.00014 0.00231 0.00269 0.00285 0.00595 Eigenvalues --- 0.04727 0.04920 0.04993 0.05814 0.05874 Eigenvalues --- 0.05876 0.05885 0.05890 0.06079 0.06282 Eigenvalues --- 0.06818 0.11188 0.13436 0.14610 0.14724 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16094 0.16280 0.16404 0.20378 Eigenvalues --- 0.25407 0.31183 0.31480 0.31766 0.33945 Eigenvalues --- 0.33961 0.34716 0.34753 0.34764 0.34766 Eigenvalues --- 0.34834 0.34837 0.34870 0.35195 0.35439 Eigenvalues --- 0.37850 0.53880 2.01080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.05592764D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.35969 2.22969 1.26234 -3.28786 0.43614 Iteration 1 RMS(Cart)= 0.00036317 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 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 2.06080 R2 2.05941 0.00000 0.00001 -0.00001 0.00000 2.05941 R3 2.05545 0.00000 0.00001 -0.00001 0.00001 2.05545 R4 2.85776 0.00001 -0.00002 -0.00003 -0.00005 2.85771 R5 2.07412 0.00000 0.00001 0.00000 0.00001 2.07413 R6 2.07415 0.00000 0.00002 0.00001 0.00002 2.07418 R7 2.87421 -0.00002 0.00007 0.00005 0.00012 2.87433 R8 2.62028 0.00004 -0.00008 -0.00007 -0.00014 2.62014 R9 2.06071 0.00000 0.00001 0.00000 0.00001 2.06072 R10 2.05948 0.00000 0.00001 0.00000 0.00001 2.05949 R11 2.06071 0.00000 0.00001 -0.00001 0.00000 2.06071 R12 2.84625 0.00001 -0.00001 -0.00004 -0.00005 2.84620 R13 2.05940 0.00000 0.00001 -0.00001 0.00000 2.05941 R14 2.06080 0.00000 0.00001 0.00000 0.00001 2.06081 R15 2.05544 0.00000 0.00001 -0.00001 0.00000 2.05544 R16 2.85770 0.00001 -0.00003 -0.00005 -0.00008 2.85762 R17 1.82825 0.00001 -0.00001 0.00000 -0.00001 1.82824 A1 1.92135 0.00000 -0.00001 -0.00002 -0.00004 1.92131 A2 1.92370 0.00001 -0.00002 -0.00003 -0.00005 1.92365 A3 1.89654 0.00000 0.00000 0.00002 0.00002 1.89656 A4 1.93489 0.00000 0.00000 -0.00001 -0.00001 1.93488 A5 1.89136 0.00000 -0.00002 0.00003 0.00001 1.89137 A6 1.89510 -0.00001 0.00006 0.00001 0.00006 1.89516 A7 1.91679 0.00000 -0.00003 -0.00002 -0.00005 1.91674 A8 1.85698 0.00000 -0.00001 -0.00001 -0.00002 1.85696 A9 1.98541 0.00000 0.00004 0.00005 0.00009 1.98549 A10 1.85686 0.00000 -0.00003 -0.00005 -0.00008 1.85677 A11 1.98530 0.00000 0.00002 0.00001 0.00003 1.98532 A12 1.85201 -0.00001 0.00001 0.00001 0.00003 1.85203 A13 1.91665 0.00000 -0.00002 -0.00001 -0.00004 1.91661 A14 1.92408 0.00000 -0.00002 0.00000 -0.00002 1.92406 A15 1.90555 -0.00001 0.00003 0.00000 0.00004 1.90558 A16 1.91665 0.00000 -0.00003 -0.00001 -0.00004 1.91661 A17 1.89504 0.00000 0.00000 0.00002 0.00002 1.89506 A18 1.90555 -0.00001 0.00003 0.00000 0.00004 1.90559 A19 1.92132 0.00000 -0.00002 -0.00003 -0.00005 1.92127 A20 1.93489 0.00000 0.00000 0.00000 -0.00001 1.93488 A21 1.89138 0.00000 -0.00002 0.00003 0.00002 1.89140 A22 1.92373 0.00001 -0.00002 -0.00002 -0.00003 1.92370 A23 1.89656 0.00000 0.00001 0.00003 0.00003 1.89659 A24 1.89506 -0.00001 0.00005 -0.00001 0.00005 1.89511 A25 1.91324 0.00000 -0.00002 -0.00002 -0.00004 1.91320 A26 1.91600 0.00000 0.00002 0.00000 0.00002 1.91602 A27 1.91219 0.00000 0.00000 0.00000 0.00000 1.91218 A28 1.89291 0.00000 -0.00003 0.00000 -0.00003 1.89289 A29 1.91336 0.00000 0.00001 0.00002 0.00002 1.91338 A30 1.91603 0.00000 0.00002 0.00001 0.00003 1.91606 A31 1.92835 -0.00001 0.00003 0.00006 0.00009 1.92844 D1 1.06808 0.00000 0.00007 -0.00004 0.00003 1.06811 D2 -1.00949 0.00000 0.00011 -0.00003 0.00008 -1.00941 D3 -3.11480 0.00000 0.00007 -0.00004 0.00003 -3.11478 D4 -3.12753 0.00000 0.00004 -0.00004 0.00000 -3.12753 D5 1.07809 0.00000 0.00008 -0.00003 0.00005 1.07814 D6 -1.02723 0.00000 0.00004 -0.00004 0.00000 -1.02723 D7 -1.02449 0.00000 0.00006 -0.00003 0.00003 -1.02446 D8 -3.10206 0.00000 0.00010 -0.00002 0.00008 -3.10198 D9 1.07581 0.00000 0.00006 -0.00002 0.00003 1.07584 D10 -3.11371 0.00000 -0.00004 -0.00008 -0.00013 -3.11383 D11 -1.02196 0.00000 -0.00005 -0.00009 -0.00014 -1.02211 D12 1.06989 0.00000 -0.00003 -0.00007 -0.00011 1.06978 D13 -1.07050 0.00000 -0.00010 -0.00013 -0.00023 -1.07074 D14 1.02124 0.00000 -0.00011 -0.00015 -0.00025 1.02099 D15 3.11309 0.00000 -0.00009 -0.00013 -0.00022 3.11288 D16 1.04939 0.00000 -0.00009 -0.00014 -0.00023 1.04916 D17 3.14114 0.00000 -0.00010 -0.00015 -0.00025 3.14089 D18 -1.05020 0.00000 -0.00008 -0.00013 -0.00021 -1.05041 D19 1.10104 0.00000 -0.00096 -0.00161 -0.00257 1.09847 D20 -1.11133 0.00000 -0.00097 -0.00164 -0.00261 -1.11393 D21 3.13655 0.00000 -0.00094 -0.00159 -0.00254 3.13402 D22 -3.14077 0.00000 0.00000 0.00001 0.00001 -3.14075 D23 1.05240 0.00000 0.00003 0.00004 0.00007 1.05247 D24 -1.03778 0.00000 0.00003 0.00001 0.00004 -1.03774 D25 -1.05149 0.00000 -0.00001 0.00001 0.00000 -1.05149 D26 -3.14151 0.00000 0.00002 0.00004 0.00006 -3.14145 D27 1.05150 0.00000 0.00002 0.00001 0.00003 1.05153 D28 1.03779 0.00000 -0.00002 0.00001 -0.00001 1.03778 D29 -1.05223 0.00000 0.00001 0.00003 0.00005 -1.05218 D30 3.14078 0.00000 0.00001 0.00001 0.00002 3.14080 D31 1.02705 0.00000 -0.00006 -0.00001 -0.00006 1.02698 D32 3.12728 0.00000 -0.00008 -0.00003 -0.00010 3.12717 D33 -1.07825 0.00000 -0.00009 -0.00001 -0.00010 -1.07835 D34 3.11461 0.00000 -0.00009 -0.00001 -0.00010 3.11451 D35 -1.06835 0.00000 -0.00011 -0.00003 -0.00014 -1.06849 D36 1.00931 0.00000 -0.00013 -0.00001 -0.00014 1.00917 D37 -1.07598 0.00000 -0.00007 -0.00002 -0.00009 -1.07607 D38 1.02425 0.00000 -0.00009 -0.00004 -0.00013 1.02412 D39 3.10190 0.00000 -0.00011 -0.00002 -0.00013 3.10177 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.002868 0.000060 NO RMS Displacement 0.000363 0.000040 NO Predicted change in Energy=-1.537508D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415096 -0.875833 -1.234076 2 1 0 0.421597 -0.234210 -2.115854 3 1 0 1.320991 -1.480938 -1.204891 4 1 0 -0.471624 -1.505765 -1.234109 5 6 0 -0.879780 0.841749 -0.001950 6 1 0 -0.833116 1.472079 0.895376 7 1 0 -0.831760 1.469777 -0.900848 8 6 0 1.575000 0.921830 -0.001236 9 1 0 1.544581 1.546122 0.892347 10 1 0 2.482986 0.319089 -0.000042 11 1 0 1.545045 1.543273 -0.896816 12 6 0 0.414372 -0.871859 1.236701 13 1 0 1.320152 -1.477242 1.209881 14 1 0 0.420634 -0.227441 2.116446 15 1 0 -0.472480 -1.501596 1.238298 16 7 0 0.385625 -0.002214 -0.000069 17 8 0 -1.939032 -0.052911 -0.001725 18 1 0 -2.782520 0.420878 0.003986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 H 1.089793 1.786923 0.000000 4 H 1.087698 1.786665 1.793026 0.000000 5 C 2.478897 2.705524 3.418382 2.682467 0.000000 6 H 3.406654 3.681472 4.215638 3.678714 1.097582 7 H 2.677233 2.439409 3.665173 3.015727 1.097608 8 C 2.469183 2.671774 2.699370 3.406151 2.456087 9 H 3.415154 3.671505 3.689375 4.230947 2.678327 10 H 2.688280 3.005349 2.458046 3.685477 3.403142 11 H 2.691209 2.430563 3.048108 3.671152 2.678190 12 C 2.470780 3.412664 2.674754 2.700320 2.479019 13 H 2.674648 3.662381 2.414774 3.030571 3.418473 14 H 3.412688 4.232306 3.662401 3.695465 2.705891 15 H 2.700371 3.695399 3.030864 2.472411 2.682419 16 N 1.512234 2.128770 2.124413 2.125652 1.521028 17 O 2.781691 3.174110 3.756943 2.404753 1.386517 18 H 3.665925 3.897336 4.681569 3.253471 1.948740 6 7 8 9 10 6 H 0.000000 7 H 1.796226 0.000000 8 C 2.627873 2.627174 0.000000 9 H 2.378852 2.977981 1.090485 0.000000 10 H 3.623216 3.622578 1.089833 1.783977 0.000000 11 H 2.978703 2.377945 1.090483 1.789166 1.783974 12 C 2.677083 3.406643 2.469183 2.691204 2.688319 13 H 3.665239 4.215545 2.699500 3.048266 2.458232 14 H 2.439523 3.681454 2.671697 2.430473 3.005248 15 H 3.015028 3.678870 3.406114 3.671076 3.685534 16 N 2.112035 2.111915 1.506144 2.130007 2.121829 17 O 2.086488 2.086396 3.646717 3.935966 4.437638 18 H 2.387420 2.392567 4.386224 4.558416 5.266491 11 12 13 14 15 11 H 0.000000 12 C 3.415140 0.000000 13 H 3.689480 1.089792 0.000000 14 H 3.671441 1.090534 1.786896 0.000000 15 H 4.230880 1.087693 1.793023 1.786692 0.000000 16 N 2.130009 1.512187 2.124389 2.128754 2.125569 17 O 3.935452 2.782604 3.757524 3.175710 2.405644 18 H 4.560596 3.662086 4.678564 3.891401 3.248957 16 17 18 16 N 0.000000 17 O 2.325210 0.000000 18 H 3.196274 0.967461 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 0.414797 -0.879009 -1.231653 2 1 0 0.420997 -0.239671 -2.115092 3 1 0 1.320741 -1.483976 -1.201168 4 1 0 -0.471882 -1.508997 -1.229795 5 6 0 -0.879831 0.841673 -0.003599 6 1 0 -0.832946 1.474327 0.892078 7 1 0 -0.832117 1.467374 -0.904134 8 6 0 1.574944 0.921917 -0.003814 9 1 0 1.544745 1.548519 0.888159 10 1 0 2.482970 0.319241 -0.001326 11 1 0 1.544685 1.541037 -0.900991 12 6 0 0.414798 -0.868636 1.239105 13 1 0 1.320611 -1.474028 1.213586 14 1 0 0.421276 -0.221942 2.117177 15 1 0 -0.472011 -1.498425 1.242594 16 7 0 0.385631 -0.002199 0.000095 17 8 0 -1.939024 -0.053053 -0.000747 18 1 0 -2.782541 0.420694 0.003985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734831 2.7358728 2.7258822 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 286.0270809198 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000684 -0.000001 -0.000016 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) = -289.393219064 A.U. after 6 cycles NFock= 6 Conv=0.78D-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 0.000012713 -0.000010874 -0.000045541 2 1 -0.000002003 0.000000492 0.000008644 3 1 -0.000002963 0.000000125 0.000002642 4 1 0.000002175 0.000003693 0.000012669 5 6 0.000094431 0.000060891 0.000002075 6 1 -0.000006535 -0.000008847 -0.000002761 7 1 -0.000003987 -0.000010761 -0.000000054 8 6 0.000039089 0.000012545 -0.000000373 9 1 -0.000008905 -0.000004948 -0.000001212 10 1 -0.000003754 -0.000003305 0.000000421 11 1 -0.000008622 -0.000005308 0.000001666 12 6 0.000012059 -0.000009485 0.000046755 13 1 -0.000003618 -0.000000871 -0.000002243 14 1 -0.000000940 0.000000535 -0.000009482 15 1 0.000000675 0.000003118 -0.000014236 16 7 -0.000067310 0.000031323 0.000000650 17 8 -0.000048178 -0.000069938 -0.000006703 18 1 -0.000004329 0.000011614 0.000007084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094431 RMS 0.000024779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077443 RMS 0.000011280 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= -1.18D-09 DEPred=-1.54D-09 R= 7.70D-01 Trust test= 7.70D-01 RLast= 4.52D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00015 0.00231 0.00271 0.00285 0.00594 Eigenvalues --- 0.04729 0.04920 0.04989 0.05814 0.05873 Eigenvalues --- 0.05874 0.05885 0.05890 0.06081 0.06281 Eigenvalues --- 0.06792 0.11115 0.13436 0.14610 0.14724 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16213 0.16296 0.20401 Eigenvalues --- 0.25370 0.31180 0.31380 0.31755 0.33946 Eigenvalues --- 0.33961 0.34705 0.34753 0.34755 0.34764 Eigenvalues --- 0.34826 0.34837 0.34871 0.35195 0.35439 Eigenvalues --- 0.37966 0.53842 1.43697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.15194044D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.70126 2.34818 0.00000 4.12289 -4.76981 Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 -0.00001 0.00000 0.00000 0.00000 2.06080 R2 2.05941 0.00000 0.00001 0.00000 0.00000 2.05941 R3 2.05545 0.00000 0.00001 0.00000 0.00000 2.05545 R4 2.85771 0.00002 0.00004 -0.00003 0.00001 2.85772 R5 2.07413 -0.00001 0.00000 0.00000 0.00000 2.07413 R6 2.07418 -0.00001 -0.00001 0.00001 0.00000 2.07418 R7 2.87433 -0.00004 -0.00008 0.00007 -0.00001 2.87432 R8 2.62014 0.00008 0.00010 -0.00008 0.00002 2.62016 R9 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R10 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R11 2.06071 0.00000 0.00001 0.00000 0.00000 2.06072 R12 2.84620 0.00001 0.00006 -0.00004 0.00001 2.84621 R13 2.05941 0.00000 0.00001 0.00000 0.00000 2.05941 R14 2.06081 -0.00001 0.00000 0.00000 0.00000 2.06081 R15 2.05544 0.00000 0.00001 0.00000 0.00000 2.05544 R16 2.85762 0.00002 0.00007 -0.00005 0.00001 2.85763 R17 1.82824 0.00001 0.00000 0.00000 0.00000 1.82824 A1 1.92131 0.00000 0.00003 -0.00002 0.00001 1.92132 A2 1.92365 0.00001 0.00003 -0.00003 0.00001 1.92366 A3 1.89656 0.00000 -0.00003 0.00002 -0.00001 1.89655 A4 1.93488 0.00000 0.00001 -0.00001 0.00000 1.93488 A5 1.89137 0.00000 -0.00003 0.00002 -0.00001 1.89136 A6 1.89516 -0.00002 -0.00001 0.00001 0.00000 1.89516 A7 1.91674 0.00000 0.00003 -0.00003 0.00000 1.91674 A8 1.85696 0.00000 0.00002 -0.00001 0.00001 1.85696 A9 1.98549 0.00000 -0.00006 0.00005 -0.00001 1.98548 A10 1.85677 0.00000 0.00007 -0.00006 0.00001 1.85679 A11 1.98532 0.00000 -0.00002 0.00001 -0.00001 1.98532 A12 1.85203 -0.00001 -0.00002 0.00003 0.00000 1.85204 A13 1.91661 0.00001 0.00002 -0.00001 0.00000 1.91662 A14 1.92406 0.00001 0.00000 0.00000 0.00000 1.92406 A15 1.90558 -0.00001 -0.00001 0.00000 0.00000 1.90558 A16 1.91661 0.00001 0.00002 -0.00002 0.00000 1.91661 A17 1.89506 0.00000 -0.00003 0.00002 0.00000 1.89505 A18 1.90559 -0.00001 -0.00001 0.00001 0.00000 1.90559 A19 1.92127 0.00000 0.00004 -0.00003 0.00001 1.92128 A20 1.93488 0.00000 0.00001 -0.00001 0.00000 1.93488 A21 1.89140 0.00000 -0.00004 0.00003 -0.00001 1.89139 A22 1.92370 0.00001 0.00002 -0.00002 0.00001 1.92370 A23 1.89659 0.00000 -0.00003 0.00003 -0.00001 1.89658 A24 1.89511 -0.00002 0.00000 0.00000 0.00000 1.89511 A25 1.91320 0.00000 0.00003 -0.00002 0.00001 1.91320 A26 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A27 1.91218 0.00001 0.00000 0.00000 0.00000 1.91218 A28 1.89289 0.00001 0.00000 0.00000 0.00000 1.89289 A29 1.91338 0.00000 -0.00002 0.00002 0.00000 1.91338 A30 1.91606 0.00000 -0.00001 0.00001 0.00000 1.91606 A31 1.92844 -0.00002 -0.00009 0.00007 -0.00002 1.92843 D1 1.06811 0.00000 0.00007 -0.00008 -0.00001 1.06810 D2 -1.00941 0.00000 0.00005 -0.00006 -0.00001 -1.00942 D3 -3.11478 0.00000 0.00007 -0.00007 0.00000 -3.11478 D4 -3.12753 0.00000 0.00008 -0.00008 -0.00001 -3.12753 D5 1.07814 0.00000 0.00005 -0.00006 -0.00001 1.07813 D6 -1.02723 0.00000 0.00007 -0.00007 0.00000 -1.02723 D7 -1.02446 0.00000 0.00006 -0.00007 -0.00001 -1.02447 D8 -3.10198 0.00000 0.00004 -0.00005 -0.00001 -3.10199 D9 1.07584 0.00000 0.00005 -0.00006 -0.00001 1.07584 D10 -3.11383 0.00000 0.00009 -0.00006 0.00002 -3.11381 D11 -1.02211 0.00000 0.00010 -0.00008 0.00002 -1.02209 D12 1.06978 -0.00001 0.00008 -0.00006 0.00001 1.06980 D13 -1.07074 0.00001 0.00016 -0.00013 0.00003 -1.07070 D14 1.02099 0.00000 0.00018 -0.00015 0.00003 1.02102 D15 3.11288 0.00000 0.00016 -0.00013 0.00003 3.11291 D16 1.04916 0.00000 0.00016 -0.00013 0.00003 1.04920 D17 3.14089 0.00000 0.00018 -0.00015 0.00003 3.14092 D18 -1.05041 0.00000 0.00016 -0.00013 0.00003 -1.05038 D19 1.09847 0.00000 0.00216 -0.00194 0.00022 1.09869 D20 -1.11393 -0.00001 0.00219 -0.00196 0.00024 -1.11370 D21 3.13402 0.00000 0.00213 -0.00191 0.00022 3.13424 D22 -3.14075 0.00000 -0.00001 0.00001 0.00000 -3.14076 D23 1.05247 0.00000 -0.00005 0.00004 -0.00001 1.05246 D24 -1.03774 0.00000 -0.00002 0.00001 -0.00001 -1.03774 D25 -1.05149 0.00000 -0.00001 0.00001 0.00000 -1.05149 D26 -3.14145 0.00000 -0.00005 0.00004 -0.00001 -3.14146 D27 1.05153 0.00000 -0.00001 0.00001 0.00000 1.05152 D28 1.03778 0.00000 -0.00001 0.00000 0.00000 1.03778 D29 -1.05218 0.00000 -0.00004 0.00004 -0.00001 -1.05219 D30 3.14080 0.00000 -0.00001 0.00001 0.00000 3.14079 D31 1.02698 0.00000 0.00000 0.00000 0.00000 1.02698 D32 3.12717 0.00000 0.00002 -0.00002 0.00001 3.12718 D33 -1.07835 0.00000 0.00001 0.00000 0.00000 -1.07835 D34 3.11451 0.00000 0.00001 -0.00001 0.00000 3.11451 D35 -1.06849 0.00000 0.00003 -0.00002 0.00001 -1.06848 D36 1.00917 0.00000 0.00001 -0.00001 0.00001 1.00918 D37 -1.07607 0.00000 0.00002 -0.00001 0.00000 -1.07607 D38 1.02412 0.00000 0.00004 -0.00003 0.00001 1.02413 D39 3.10177 0.00000 0.00002 -0.00001 0.00001 3.10178 Item Value Threshold Converged? Maximum Force 0.000077 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000232 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-8.908113D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415090 -0.875833 -1.234080 2 1 0 0.421580 -0.234201 -2.115851 3 1 0 1.320992 -1.480929 -1.204894 4 1 0 -0.471626 -1.505774 -1.234105 5 6 0 -0.879777 0.841748 -0.001930 6 1 0 -0.833099 1.472091 0.895386 7 1 0 -0.831791 1.469761 -0.900839 8 6 0 1.575004 0.921830 -0.001236 9 1 0 1.544585 1.546122 0.892348 10 1 0 2.482986 0.319084 -0.000045 11 1 0 1.545044 1.543274 -0.896817 12 6 0 0.414380 -0.871866 1.236710 13 1 0 1.320167 -1.477242 1.209874 14 1 0 0.420644 -0.227442 2.116451 15 1 0 -0.472467 -1.501610 1.238309 16 7 0 0.385622 -0.002216 -0.000065 17 8 0 -1.939044 -0.052911 -0.001659 18 1 0 -2.782521 0.420900 0.003863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 H 1.089794 1.786929 0.000000 4 H 1.087699 1.786671 1.793028 0.000000 5 C 2.478903 2.705524 3.418383 2.682481 0.000000 6 H 3.406662 3.681467 4.215639 3.678732 1.097582 7 H 2.677232 2.439401 3.665173 3.015724 1.097607 8 C 2.469190 2.671777 2.699364 3.406159 2.456087 9 H 3.415161 3.671506 3.689372 4.230955 2.678322 10 H 2.688283 3.005354 2.458035 3.685477 3.403140 11 H 2.691212 2.430562 3.048100 3.671159 2.678193 12 C 2.470793 3.412673 2.674759 2.700328 2.479021 13 H 2.674652 3.662384 2.414771 3.030572 3.418470 14 H 3.412697 4.232308 3.662402 3.695471 2.705883 15 H 2.700382 3.695408 3.030869 2.472418 2.682429 16 N 1.512239 2.128770 2.124411 2.125656 1.521024 17 O 2.781727 3.174149 3.756973 2.404797 1.386528 18 H 3.665888 3.897257 4.681545 3.253440 1.948738 6 7 8 9 10 6 H 0.000000 7 H 1.796227 0.000000 8 C 2.627865 2.627199 0.000000 9 H 2.378838 2.978005 1.090486 0.000000 10 H 3.623209 3.622601 1.089833 1.783981 0.000000 11 H 2.978694 2.377974 1.090483 1.789167 1.783978 12 C 2.677095 3.406651 2.469190 2.691211 2.688318 13 H 3.665245 4.215549 2.699495 3.048265 2.458218 14 H 2.439525 3.681458 2.671698 2.430473 3.005245 15 H 3.015054 3.678874 3.406123 3.671085 3.685533 16 N 2.112035 2.111919 1.506151 2.130012 2.121832 17 O 2.086489 2.086400 3.646732 3.935966 4.437650 18 H 2.387480 2.392477 4.386226 4.558441 5.266493 11 12 13 14 15 11 H 0.000000 12 C 3.415147 0.000000 13 H 3.689475 1.089794 0.000000 14 H 3.671442 1.090535 1.786904 0.000000 15 H 4.230890 1.087695 1.793025 1.786697 0.000000 16 N 2.130014 1.512194 2.124389 2.128754 2.125576 17 O 3.935477 2.782598 3.757524 3.175686 2.405639 18 H 4.560566 3.662149 4.678617 3.891484 3.249039 16 17 18 16 N 0.000000 17 O 2.325219 0.000000 18 H 3.196275 0.967461 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 0.414811 -0.878876 -1.231757 2 1 0 0.421010 -0.239435 -2.115121 3 1 0 1.320763 -1.483836 -1.201323 4 1 0 -0.471862 -1.508875 -1.229970 5 6 0 -0.879829 0.841672 -0.003513 6 1 0 -0.832943 1.474244 0.892222 7 1 0 -0.832137 1.467454 -0.903993 8 6 0 1.574947 0.921922 -0.003706 9 1 0 1.544736 1.548429 0.888334 10 1 0 2.482971 0.319242 -0.001273 11 1 0 1.544693 1.541137 -0.900819 12 6 0 0.414793 -0.868773 1.239015 13 1 0 1.320613 -1.474153 1.213428 14 1 0 0.421259 -0.222166 2.117151 15 1 0 -0.472011 -1.498572 1.242427 16 7 0 0.385629 -0.002199 0.000092 17 8 0 -1.939034 -0.053056 -0.000724 18 1 0 -2.782542 0.420710 0.003857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734591 2.7358543 2.7258668 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 286.0263401872 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000002 -0.000001 Ang= -0.01 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) = -289.393219065 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 0.000012969 -0.000009632 -0.000041887 2 1 -0.000001866 -0.000000433 0.000008459 3 1 -0.000003873 0.000000481 0.000001625 4 1 0.000002411 0.000004297 0.000012427 5 6 0.000087814 0.000057082 0.000002181 6 1 -0.000005585 -0.000008777 -0.000002906 7 1 -0.000003053 -0.000010651 0.000000176 8 6 0.000036733 0.000011157 -0.000000413 9 1 -0.000008661 -0.000005478 -0.000001780 10 1 -0.000003997 -0.000002615 0.000000379 11 1 -0.000008375 -0.000005723 0.000002167 12 6 0.000012343 -0.000008375 0.000043247 13 1 -0.000004383 -0.000000370 -0.000001320 14 1 -0.000000917 -0.000000485 -0.000009372 15 1 0.000001133 0.000003849 -0.000013887 16 7 -0.000065589 0.000030779 0.000000809 17 8 -0.000042076 -0.000066080 -0.000006752 18 1 -0.000005026 0.000010974 0.000006848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087814 RMS 0.000023274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071237 RMS 0.000010690 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.03D-09 DEPred=-8.91D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.06D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00014 0.00231 0.00271 0.00285 0.00589 Eigenvalues --- 0.04772 0.04920 0.04997 0.05813 0.05874 Eigenvalues --- 0.05879 0.05885 0.05890 0.06076 0.06276 Eigenvalues --- 0.06737 0.10937 0.13436 0.14606 0.14716 Eigenvalues --- 0.15318 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16013 0.16128 0.16283 0.20417 Eigenvalues --- 0.25906 0.30869 0.31219 0.31739 0.33950 Eigenvalues --- 0.33998 0.34536 0.34752 0.34755 0.34764 Eigenvalues --- 0.34805 0.34837 0.34866 0.35183 0.35300 Eigenvalues --- 0.41285 0.53631 1.06863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.99962507D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.22979 -2.20665 0.00000 0.00000 -0.02314 Iteration 1 RMS(Cart)= 0.00068993 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 -0.00001 0.00000 0.00002 0.00002 2.06082 R2 2.05941 0.00000 0.00001 0.00002 0.00003 2.05944 R3 2.05545 0.00000 0.00000 0.00002 0.00002 2.05548 R4 2.85772 0.00002 0.00002 -0.00003 -0.00001 2.85771 R5 2.07413 -0.00001 0.00000 0.00001 0.00001 2.07414 R6 2.07418 -0.00001 0.00000 0.00004 0.00004 2.07422 R7 2.87432 -0.00004 -0.00001 0.00018 0.00016 2.87448 R8 2.62016 0.00007 0.00004 -0.00017 -0.00012 2.62003 R9 2.06072 0.00000 0.00000 0.00002 0.00002 2.06074 R10 2.05949 0.00000 0.00000 0.00001 0.00002 2.05950 R11 2.06072 0.00000 0.00000 0.00002 0.00002 2.06073 R12 2.84621 0.00001 0.00002 -0.00003 -0.00001 2.84621 R13 2.05941 0.00000 0.00001 0.00002 0.00003 2.05944 R14 2.06081 -0.00001 0.00000 0.00003 0.00003 2.06084 R15 2.05544 0.00000 0.00000 0.00001 0.00002 2.05546 R16 2.85763 0.00002 0.00003 -0.00009 -0.00006 2.85757 R17 1.82824 0.00001 0.00000 -0.00002 -0.00002 1.82822 A1 1.92132 0.00000 0.00002 -0.00002 0.00000 1.92132 A2 1.92366 0.00001 0.00002 -0.00005 -0.00004 1.92362 A3 1.89655 0.00000 -0.00001 0.00000 -0.00001 1.89654 A4 1.93488 0.00000 0.00000 -0.00002 -0.00001 1.93487 A5 1.89136 0.00000 -0.00002 -0.00003 -0.00005 1.89131 A6 1.89516 -0.00002 0.00000 0.00012 0.00012 1.89528 A7 1.91674 0.00000 0.00001 -0.00006 -0.00006 1.91669 A8 1.85696 0.00000 0.00001 0.00001 0.00002 1.85698 A9 1.98548 0.00000 -0.00003 0.00011 0.00009 1.98557 A10 1.85679 0.00000 0.00002 -0.00011 -0.00009 1.85669 A11 1.98532 0.00000 -0.00002 0.00001 -0.00001 1.98530 A12 1.85204 -0.00001 0.00001 0.00004 0.00005 1.85209 A13 1.91662 0.00001 0.00001 -0.00005 -0.00004 1.91658 A14 1.92406 0.00001 0.00000 -0.00003 -0.00003 1.92403 A15 1.90558 -0.00001 0.00000 0.00006 0.00006 1.90564 A16 1.91661 0.00001 0.00001 -0.00005 -0.00004 1.91657 A17 1.89505 0.00000 -0.00001 0.00001 0.00000 1.89505 A18 1.90559 -0.00001 0.00000 0.00006 0.00006 1.90564 A19 1.92128 0.00000 0.00002 -0.00005 -0.00003 1.92124 A20 1.93488 0.00000 0.00000 -0.00002 -0.00001 1.93487 A21 1.89139 0.00000 -0.00002 -0.00001 -0.00003 1.89135 A22 1.92370 0.00001 0.00001 -0.00002 -0.00001 1.92370 A23 1.89658 0.00000 -0.00002 0.00002 0.00000 1.89658 A24 1.89511 -0.00002 0.00000 0.00009 0.00009 1.89520 A25 1.91320 0.00000 0.00001 -0.00007 -0.00006 1.91315 A26 1.91602 0.00000 -0.00001 0.00002 0.00002 1.91603 A27 1.91218 0.00001 0.00001 0.00000 0.00001 1.91219 A28 1.89289 0.00001 0.00000 -0.00005 -0.00006 1.89283 A29 1.91338 0.00000 0.00000 0.00005 0.00005 1.91343 A30 1.91606 0.00000 -0.00001 0.00005 0.00004 1.91610 A31 1.92843 -0.00001 -0.00003 0.00008 0.00004 1.92847 D1 1.06810 0.00000 -0.00001 0.00007 0.00006 1.06816 D2 -1.00942 0.00000 -0.00001 0.00017 0.00016 -1.00926 D3 -3.11478 0.00000 0.00000 0.00009 0.00009 -3.11469 D4 -3.12753 0.00000 -0.00001 0.00003 0.00002 -3.12752 D5 1.07813 0.00000 -0.00001 0.00013 0.00011 1.07825 D6 -1.02723 0.00000 0.00000 0.00005 0.00005 -1.02718 D7 -1.02447 0.00000 -0.00002 0.00007 0.00004 -1.02443 D8 -3.10199 0.00000 -0.00002 0.00016 0.00014 -3.10185 D9 1.07584 0.00000 -0.00001 0.00008 0.00007 1.07591 D10 -3.11381 0.00000 0.00004 -0.00022 -0.00018 -3.11399 D11 -1.02209 0.00000 0.00004 -0.00027 -0.00023 -1.02231 D12 1.06980 -0.00001 0.00003 -0.00021 -0.00018 1.06961 D13 -1.07070 0.00001 0.00007 -0.00035 -0.00028 -1.07098 D14 1.02102 0.00000 0.00006 -0.00040 -0.00033 1.02069 D15 3.11291 0.00000 0.00005 -0.00034 -0.00028 3.11262 D16 1.04920 0.00000 0.00006 -0.00038 -0.00032 1.04888 D17 3.14092 0.00000 0.00006 -0.00043 -0.00037 3.14056 D18 -1.05038 0.00000 0.00005 -0.00037 -0.00032 -1.05070 D19 1.09869 0.00000 0.00038 -0.00518 -0.00480 1.09389 D20 -1.11370 -0.00001 0.00041 -0.00519 -0.00478 -1.11848 D21 3.13424 0.00000 0.00039 -0.00508 -0.00470 3.12954 D22 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D23 1.05246 0.00000 -0.00002 0.00010 0.00008 1.05255 D24 -1.03774 0.00000 -0.00001 0.00005 0.00004 -1.03771 D25 -1.05149 0.00000 -0.00001 -0.00002 -0.00003 -1.05152 D26 -3.14146 0.00000 -0.00002 0.00008 0.00007 -3.14139 D27 1.05152 0.00000 -0.00001 0.00003 0.00002 1.05154 D28 1.03778 0.00000 0.00000 -0.00004 -0.00004 1.03774 D29 -1.05219 0.00000 -0.00001 0.00007 0.00005 -1.05213 D30 3.14079 0.00000 -0.00001 0.00001 0.00000 3.14080 D31 1.02698 0.00000 -0.00001 -0.00023 -0.00024 1.02675 D32 3.12718 0.00000 0.00001 -0.00029 -0.00027 3.12691 D33 -1.07835 0.00000 0.00000 -0.00029 -0.00029 -1.07864 D34 3.11451 0.00000 0.00000 -0.00029 -0.00029 3.11421 D35 -1.06848 0.00000 0.00002 -0.00035 -0.00033 -1.06881 D36 1.00918 0.00000 0.00001 -0.00035 -0.00035 1.00883 D37 -1.07607 0.00000 0.00000 -0.00025 -0.00025 -1.07632 D38 1.02413 0.00000 0.00002 -0.00031 -0.00029 1.02384 D39 3.10178 0.00000 0.00001 -0.00032 -0.00030 3.10148 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.005481 0.000060 NO RMS Displacement 0.000690 0.000040 NO Predicted change in Energy=-1.096942D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415332 -0.875915 -1.234161 2 1 0 0.422072 -0.234289 -2.115949 3 1 0 1.321235 -1.481023 -1.204718 4 1 0 -0.471388 -1.505872 -1.234480 5 6 0 -0.879848 0.841732 -0.002404 6 1 0 -0.833499 1.472003 0.894986 7 1 0 -0.831421 1.469874 -0.901225 8 6 0 1.574949 0.921861 -0.001191 9 1 0 1.544393 1.546214 0.892362 10 1 0 2.482979 0.319170 0.000183 11 1 0 1.545162 1.543286 -0.896803 12 6 0 0.414168 -0.871848 1.236600 13 1 0 1.319862 -1.477388 1.209799 14 1 0 0.420572 -0.227382 2.116328 15 1 0 -0.472786 -1.501461 1.238272 16 7 0 0.385633 -0.002264 -0.000185 17 8 0 -1.939099 -0.052843 -0.002759 18 1 0 -2.782548 0.420931 0.006763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090541 0.000000 3 H 1.089809 1.786948 0.000000 4 H 1.087712 1.786668 1.793042 0.000000 5 C 2.478917 2.705530 3.418408 2.682554 0.000000 6 H 3.406694 3.681524 4.215684 3.678789 1.097587 7 H 2.677306 2.439461 3.665219 3.015916 1.097628 8 C 2.469195 2.671705 2.699388 3.406227 2.456104 9 H 3.415200 3.671475 3.689404 4.231082 2.678403 10 H 2.688308 3.005274 2.458074 3.685574 3.403187 11 H 2.691256 2.430519 3.048179 3.671221 2.678208 12 C 2.470765 3.412643 2.674677 2.700450 2.479106 13 H 2.674489 3.662230 2.414520 3.030493 3.418550 14 H 3.412683 4.232283 3.662261 3.695679 2.706127 15 H 2.700553 3.695578 3.031028 2.472756 2.682449 16 N 1.512232 2.128761 2.124377 2.125749 1.521111 17 O 2.781572 3.173897 3.756885 2.404705 1.386462 18 H 3.667171 3.899335 4.682537 3.254953 1.948698 6 7 8 9 10 6 H 0.000000 7 H 1.796213 0.000000 8 C 2.628005 2.626974 0.000000 9 H 2.379051 2.977797 1.090499 0.000000 10 H 3.623358 3.622417 1.089843 1.783974 0.000000 11 H 2.978861 2.377720 1.090494 1.789167 1.783969 12 C 2.677127 3.406678 2.469197 2.691270 2.688351 13 H 3.665376 4.215543 2.699623 3.048500 2.458380 14 H 2.439729 3.681547 2.671560 2.430372 3.005048 15 H 3.014871 3.678981 3.406167 3.671102 3.685662 16 N 2.112126 2.111939 1.506147 2.130058 2.121834 17 O 2.086493 2.086351 3.646722 3.936108 4.437700 18 H 2.385892 2.394080 4.386203 4.557737 5.266515 11 12 13 14 15 11 H 0.000000 12 C 3.415176 0.000000 13 H 3.689581 1.089807 0.000000 14 H 3.671365 1.090550 1.786906 0.000000 15 H 4.230974 1.087705 1.793036 1.786714 0.000000 16 N 2.130060 1.512160 2.124344 2.128738 2.125618 17 O 3.935355 2.782921 3.757720 3.176325 2.405977 18 H 4.561270 3.660980 4.677679 3.889801 3.247646 16 17 18 16 N 0.000000 17 O 2.325284 0.000000 18 H 3.196329 0.967450 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 0.414936 -0.882113 -1.229399 2 1 0 0.421230 -0.244959 -2.114428 3 1 0 1.320922 -1.486960 -1.197274 4 1 0 -0.471710 -1.512165 -1.226153 5 6 0 -0.879925 0.841602 -0.005809 6 1 0 -0.833271 1.476415 0.888358 7 1 0 -0.831950 1.465190 -0.907820 8 6 0 1.574863 0.922017 -0.006038 9 1 0 1.544611 1.550883 0.884354 10 1 0 2.482964 0.319444 -0.001995 11 1 0 1.544626 1.538895 -0.904772 12 6 0 0.414813 -0.865534 1.241311 13 1 0 1.320566 -1.471098 1.217194 14 1 0 0.421512 -0.216620 2.117761 15 1 0 -0.472067 -1.495231 1.246545 16 7 0 0.385656 -0.002227 0.000150 17 8 0 -1.939072 -0.053084 -0.001187 18 1 0 -2.782572 0.420636 0.006292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733730 2.7358153 2.7257785 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 286.0242992126 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001298 0.000015 -0.000023 Ang= 0.15 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) = -289.393219091 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 0.000027064 -0.000012660 -0.000058704 2 1 -0.000002736 -0.000005565 0.000014038 3 1 -0.000012005 0.000003479 -0.000002847 4 1 0.000006346 0.000011501 0.000022283 5 6 0.000135526 0.000082964 0.000004556 6 1 -0.000006628 -0.000015583 -0.000006494 7 1 -0.000002190 -0.000018719 0.000002070 8 6 0.000056083 0.000011163 -0.000000744 9 1 -0.000014934 -0.000013306 -0.000006213 10 1 -0.000008356 -0.000001361 0.000000436 11 1 -0.000014488 -0.000013157 0.000006486 12 6 0.000026105 -0.000010865 0.000061901 13 1 -0.000012219 0.000002595 0.000002946 14 1 -0.000001578 -0.000006106 -0.000016218 15 1 0.000004972 0.000011234 -0.000024347 16 7 -0.000113494 0.000057032 0.000002162 17 8 -0.000053980 -0.000099116 -0.000012504 18 1 -0.000013489 0.000016469 0.000011192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135526 RMS 0.000036267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104574 RMS 0.000017347 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.55D-08 DEPred=-1.10D-08 R= 2.32D+00 Trust test= 2.32D+00 RLast= 8.35D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- -0.05341 0.00001 0.00231 0.00277 0.00285 Eigenvalues --- 0.00651 0.04743 0.04921 0.05070 0.05813 Eigenvalues --- 0.05873 0.05884 0.05890 0.05902 0.06075 Eigenvalues --- 0.06264 0.07463 0.11925 0.13437 0.14611 Eigenvalues --- 0.14719 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16116 0.16278 0.17647 Eigenvalues --- 0.21493 0.26067 0.31183 0.31697 0.32837 Eigenvalues --- 0.33942 0.33962 0.34708 0.34752 0.34764 Eigenvalues --- 0.34793 0.34837 0.34862 0.35011 0.35186 Eigenvalues --- 0.35398 0.40291 0.54029 Eigenvalue 2 is 1.29D-05 Eigenvector: D20 D19 D21 D14 D13 1 -0.57168 -0.55960 -0.55257 -0.07989 -0.07704 D17 D16 D15 D18 R8 1 -0.07525 -0.07240 -0.06953 -0.06489 -0.04630 Use linear search instead of GDIIS. RFO step: Lambda=-5.34098938D-02 EMin=-5.34096105D-02 I= 1 Eig= -5.34D-02 Dot1= -4.61D-05 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.61D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 2.92D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03628249 RMS(Int)= 0.00170821 Iteration 2 RMS(Cart)= 0.00161793 RMS(Int)= 0.00065935 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00065935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.01128 -0.01128 2.04954 R2 2.05944 -0.00001 0.00000 0.00302 0.00302 2.06246 R3 2.05548 -0.00001 0.00000 -0.00210 -0.00210 2.05338 R4 2.85771 0.00002 0.00000 0.08453 0.08453 2.94224 R5 2.07414 -0.00001 0.00000 -0.01855 -0.01855 2.05559 R6 2.07422 -0.00001 0.00000 -0.01601 -0.01601 2.05821 R7 2.87448 -0.00007 0.00000 -0.10651 -0.10651 2.76797 R8 2.62003 0.00010 0.00000 0.18417 0.18417 2.80421 R9 2.06074 -0.00001 0.00000 0.00028 0.00028 2.06102 R10 2.05950 -0.00001 0.00000 -0.00092 -0.00092 2.05859 R11 2.06073 -0.00001 0.00000 -0.00179 -0.00179 2.05895 R12 2.84621 0.00000 0.00000 0.07435 0.07435 2.92056 R13 2.05944 -0.00001 0.00000 0.00257 0.00257 2.06201 R14 2.06084 -0.00002 0.00000 -0.01161 -0.01161 2.04923 R15 2.05546 -0.00001 0.00000 0.00265 0.00265 2.05812 R16 2.85757 0.00002 0.00000 0.08517 0.08517 2.94274 R17 1.82822 0.00002 0.00000 0.01185 0.01185 1.84006 A1 1.92132 0.00000 0.00000 0.05033 0.04989 1.97120 A2 1.92362 0.00001 0.00000 0.04476 0.04370 1.96732 A3 1.89654 0.00000 0.00000 -0.03790 -0.03856 1.85798 A4 1.93487 0.00001 0.00000 0.01535 0.01394 1.94881 A5 1.89131 0.00001 0.00000 -0.02953 -0.03033 1.86098 A6 1.89528 -0.00004 0.00000 -0.04696 -0.04803 1.84725 A7 1.91669 0.00001 0.00000 0.03500 0.03159 1.94827 A8 1.85698 0.00001 0.00000 0.03936 0.03814 1.89512 A9 1.98557 0.00000 0.00000 -0.05974 -0.05973 1.92584 A10 1.85669 0.00001 0.00000 0.04929 0.04829 1.90498 A11 1.98530 0.00000 0.00000 -0.04074 -0.04074 1.94456 A12 1.85209 -0.00003 0.00000 -0.01127 -0.01084 1.84125 A13 1.91658 0.00001 0.00000 0.03806 0.03755 1.95413 A14 1.92403 0.00002 0.00000 0.02252 0.02126 1.94528 A15 1.90564 -0.00002 0.00000 -0.03905 -0.03985 1.86579 A16 1.91657 0.00001 0.00000 0.03987 0.03941 1.95599 A17 1.89505 0.00000 0.00000 -0.02490 -0.02534 1.86971 A18 1.90564 -0.00002 0.00000 -0.03816 -0.03893 1.86671 A19 1.92124 0.00000 0.00000 0.04993 0.04966 1.97090 A20 1.93487 0.00001 0.00000 0.01266 0.01110 1.94597 A21 1.89135 0.00001 0.00000 -0.01931 -0.02008 1.87127 A22 1.92370 0.00002 0.00000 0.05328 0.05183 1.97552 A23 1.89658 0.00000 0.00000 -0.03955 -0.04029 1.85630 A24 1.89520 -0.00004 0.00000 -0.06112 -0.06243 1.83277 A25 1.91315 0.00000 0.00000 0.01194 0.01203 1.92518 A26 1.91603 -0.00001 0.00000 -0.02336 -0.02340 1.89263 A27 1.91219 0.00001 0.00000 0.01594 0.01570 1.92789 A28 1.89283 0.00001 0.00000 0.02036 0.02042 1.91325 A29 1.91343 -0.00001 0.00000 -0.00766 -0.00770 1.90573 A30 1.91610 -0.00001 0.00000 -0.01726 -0.01719 1.89891 A31 1.92847 -0.00001 0.00000 -0.10336 -0.10336 1.82511 D1 1.06816 0.00000 0.00000 -0.01035 -0.01030 1.05787 D2 -1.00926 -0.00001 0.00000 -0.02836 -0.02818 -1.03745 D3 -3.11469 -0.00001 0.00000 -0.00247 -0.00217 -3.11686 D4 -3.12752 0.00001 0.00000 0.01134 0.01094 -3.11658 D5 1.07825 0.00000 0.00000 -0.00668 -0.00695 1.07129 D6 -1.02718 0.00000 0.00000 0.01922 0.01906 -1.00812 D7 -1.02443 0.00000 0.00000 -0.01486 -0.01488 -1.03931 D8 -3.10185 -0.00001 0.00000 -0.03287 -0.03277 -3.13462 D9 1.07591 0.00000 0.00000 -0.00697 -0.00676 1.06915 D10 -3.11399 0.00000 0.00000 -0.02074 -0.02174 -3.13573 D11 -1.02231 -0.00001 0.00000 -0.02980 -0.03057 -1.05289 D12 1.06961 -0.00001 0.00000 -0.04300 -0.04381 1.02580 D13 -1.07098 0.00001 0.00000 0.06203 0.06271 -1.00827 D14 1.02069 0.00001 0.00000 0.05297 0.05387 1.07457 D15 3.11262 0.00000 0.00000 0.03976 0.04063 -3.12993 D16 1.04888 0.00000 0.00000 0.03428 0.03419 1.08307 D17 3.14056 0.00000 0.00000 0.02522 0.02535 -3.11728 D18 -1.05070 0.00000 0.00000 0.01202 0.01211 -1.03859 D19 1.09389 0.00000 0.00000 -0.04627 -0.04575 1.04814 D20 -1.11848 -0.00001 0.00000 -0.00709 -0.00783 -1.12631 D21 3.12954 -0.00001 0.00000 -0.03791 -0.03770 3.09185 D22 -3.14077 0.00000 0.00000 -0.00673 -0.00670 3.13571 D23 1.05255 0.00000 0.00000 -0.01978 -0.01957 1.03298 D24 -1.03771 0.00000 0.00000 -0.01261 -0.01220 -1.04990 D25 -1.05152 0.00000 0.00000 0.00171 0.00153 -1.04999 D26 -3.14139 0.00000 0.00000 -0.01135 -0.01134 3.13046 D27 1.05154 0.00000 0.00000 -0.00417 -0.00396 1.04758 D28 1.03774 0.00000 0.00000 0.01285 0.01243 1.05017 D29 -1.05213 0.00000 0.00000 -0.00020 -0.00044 -1.05257 D30 3.14080 0.00000 0.00000 0.00697 0.00694 -3.13545 D31 1.02675 0.00000 0.00000 -0.03513 -0.03482 0.99192 D32 3.12691 -0.00001 0.00000 -0.01530 -0.01497 3.11194 D33 -1.07864 0.00000 0.00000 -0.00553 -0.00504 -1.08368 D34 3.11421 0.00000 0.00000 -0.00898 -0.00939 3.10483 D35 -1.06881 0.00000 0.00000 0.01086 0.01046 -1.05835 D36 1.00883 0.00001 0.00000 0.02062 0.02039 1.02922 D37 -1.07632 0.00000 0.00000 -0.00341 -0.00350 -1.07982 D38 1.02384 0.00000 0.00000 0.01642 0.01635 1.04019 D39 3.10148 0.00001 0.00000 0.02619 0.02628 3.12776 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.145026 0.000060 NO RMS Displacement 0.036461 0.000040 NO Predicted change in Energy=-3.777515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424696 -0.875054 -1.283860 2 1 0 0.431512 -0.198450 -2.131478 3 1 0 1.334061 -1.474073 -1.210356 4 1 0 -0.467436 -1.494363 -1.248411 5 6 0 -0.840720 0.834695 -0.007981 6 1 0 -0.844564 1.449055 0.889679 7 1 0 -0.861832 1.443246 -0.911022 8 6 0 1.617838 0.933864 -0.003563 9 1 0 1.554163 1.549626 0.894373 10 1 0 2.493947 0.286556 0.007581 11 1 0 1.568580 1.540590 -0.907208 12 6 0 0.396953 -0.866586 1.274126 13 1 0 1.296237 -1.482725 1.226067 14 1 0 0.397920 -0.182773 2.115748 15 1 0 -0.505857 -1.472905 1.215226 16 7 0 0.374141 0.016402 -0.008363 17 8 0 -1.968234 -0.129587 0.022041 18 1 0 -2.765637 0.427270 0.068822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084572 0.000000 3 H 1.091408 1.813911 0.000000 4 H 1.086599 1.807569 1.802013 0.000000 5 C 2.480401 2.682388 3.392019 2.665055 0.000000 6 H 3.425898 3.670155 4.207284 3.657508 1.087771 7 H 2.677439 2.420211 3.663645 2.983107 1.089158 8 C 2.516930 2.686546 2.708328 3.434283 2.460562 9 H 3.449561 3.670408 3.690676 4.236066 2.657223 10 H 2.701658 3.010721 2.434855 3.676816 3.379453 11 H 2.699199 2.411643 3.038930 3.670520 2.666763 12 C 2.558150 3.470697 2.723942 2.739427 2.463735 13 H 2.725542 3.697326 2.436732 3.038704 3.385247 14 H 3.469482 4.247388 3.688738 3.713042 2.660769 15 H 2.732907 3.701800 3.044462 2.464030 2.633132 16 N 1.556965 2.134730 2.141903 2.127999 1.464749 17 O 2.826165 3.225084 3.772479 2.393544 1.483923 18 H 3.701894 3.931235 4.696693 3.272537 1.969060 6 7 8 9 10 6 H 0.000000 7 H 1.800793 0.000000 8 C 2.669593 2.689185 0.000000 9 H 2.400839 3.017913 1.090645 0.000000 10 H 3.643509 3.666472 1.089357 1.806915 0.000000 11 H 3.010057 2.432363 1.089549 1.801661 1.807138 12 C 2.655440 3.419757 2.522830 2.705814 2.707629 13 H 3.645754 4.217311 2.730443 3.061323 2.459587 14 H 2.389534 3.659542 2.688226 2.414511 3.009646 15 H 2.959486 3.626512 3.433375 3.671829 3.681431 16 N 2.084279 2.092440 1.545492 2.134985 2.137011 17 O 2.123097 2.137414 3.740521 3.998500 4.481567 18 H 2.325591 2.369974 4.413245 4.538930 5.261822 11 12 13 14 15 11 H 0.000000 12 C 3.453321 0.000000 13 H 3.710184 1.091168 0.000000 14 H 3.671333 1.084404 1.813390 0.000000 15 H 4.229559 1.089109 1.802154 1.814441 0.000000 16 N 2.134890 1.557230 2.149758 2.133562 2.118868 17 O 4.020205 2.775787 3.733287 3.159924 2.316622 18 H 4.580125 3.623368 4.635312 3.817086 3.167256 16 17 18 16 N 0.000000 17 O 2.347116 0.000000 18 H 3.167487 0.973720 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 0.410673 -1.367547 0.735712 2 1 0 0.467425 -2.131846 -0.031702 3 1 0 1.289616 -1.347943 1.382431 4 1 0 -0.509617 -1.418207 1.311210 5 6 0 -0.802540 0.074438 -0.877106 6 1 0 -0.797938 1.036375 -1.384948 7 1 0 -0.775589 -0.753173 -1.584634 8 6 0 1.657275 0.131320 -0.856241 9 1 0 1.602183 1.092691 -1.368332 10 1 0 2.502161 0.082897 -0.170294 11 1 0 1.656046 -0.697570 -1.563387 12 6 0 0.326730 1.173745 1.016637 13 1 0 1.197508 1.070475 1.666044 14 1 0 0.340577 2.088058 0.433738 15 1 0 -0.601537 1.030680 1.568009 16 7 0 0.373030 0.000646 -0.006428 17 8 0 -1.973682 -0.025068 0.028738 18 1 0 -2.745416 0.071847 -0.557064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4769518 2.6893889 2.6545321 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.9921697239 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.77D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747780 0.663578 0.020762 0.007641 Ang= 83.20 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) = -289.383946820 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001865458 0.007088205 0.025833593 2 1 0.000480457 -0.001391188 -0.004686174 3 1 -0.001302768 0.001194076 -0.003445441 4 1 -0.000229622 -0.000848316 -0.004580806 5 6 -0.044334215 -0.025223887 0.001495584 6 1 0.000977508 0.004085261 0.002229268 7 1 0.000307598 0.002297516 -0.002305822 8 6 -0.020370616 -0.009792661 0.000778481 9 1 0.003873301 0.000987498 -0.001092960 10 1 0.000880624 0.002716295 -0.000097799 11 1 0.003772964 0.001371565 0.000516294 12 6 -0.002025624 0.004629435 -0.026525904 13 1 -0.000706287 0.001771892 0.002721933 14 1 -0.000031496 -0.001625417 0.004917563 15 1 0.001476937 0.000105365 0.006270531 16 7 0.030168007 -0.016714488 0.000615949 17 8 0.028488764 0.035782549 -0.002298280 18 1 0.000439926 -0.006433699 -0.000346009 ------------------------------------------------------------------- Cartesian Forces: Max 0.044334215 RMS 0.012254900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041106599 RMS 0.005961500 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 ITU= 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99773. Iteration 1 RMS(Cart)= 0.03642180 RMS(Int)= 0.00162287 Iteration 2 RMS(Cart)= 0.00161048 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04954 0.00280 0.01125 0.00000 0.01125 2.06080 R2 2.06246 -0.00197 -0.00302 0.00000 -0.00302 2.05945 R3 2.05338 0.00052 0.00210 0.00000 0.00210 2.05547 R4 2.94224 -0.01430 -0.08434 0.00000 -0.08434 2.85790 R5 2.05559 0.00414 0.01851 0.00000 0.01851 2.07410 R6 2.05821 0.00319 0.01597 0.00000 0.01597 2.07418 R7 2.76797 0.01758 0.10627 0.00000 0.10627 2.87424 R8 2.80421 -0.04111 -0.18376 0.00000 -0.18376 2.62045 R9 2.06102 -0.00057 -0.00028 0.00000 -0.00028 2.06074 R10 2.05859 -0.00091 0.00092 0.00000 0.00092 2.05950 R11 2.05895 0.00016 0.00178 0.00000 0.00178 2.06073 R12 2.92056 -0.01233 -0.07418 0.00000 -0.07418 2.84637 R13 2.06201 -0.00170 -0.00257 0.00000 -0.00257 2.05944 R14 2.04923 0.00279 0.01159 0.00000 0.01159 2.06081 R15 2.05812 -0.00162 -0.00265 0.00000 -0.00265 2.05547 R16 2.94274 -0.01318 -0.08498 0.00000 -0.08498 2.85776 R17 1.84006 -0.00406 -0.01182 0.00000 -0.01182 1.82824 A1 1.97120 -0.00417 -0.04977 0.00000 -0.04977 1.92143 A2 1.96732 -0.00459 -0.04360 0.00000 -0.04360 1.92373 A3 1.85798 0.00439 0.03847 0.00000 0.03847 1.89645 A4 1.94881 -0.00247 -0.01391 0.00000 -0.01390 1.93490 A5 1.86098 0.00281 0.03026 0.00000 0.03026 1.89124 A6 1.84725 0.00565 0.04792 0.00000 0.04793 1.89518 A7 1.94827 -0.00075 -0.03152 0.00000 -0.03151 1.91677 A8 1.89512 0.00009 -0.03806 0.00000 -0.03805 1.85707 A9 1.92584 0.00133 0.05959 0.00000 0.05959 1.98543 A10 1.90498 -0.00072 -0.04818 0.00000 -0.04818 1.85680 A11 1.94456 -0.00064 0.04065 0.00000 0.04065 1.98521 A12 1.84125 0.00078 0.01081 0.00000 0.01081 1.85206 A13 1.95413 -0.00366 -0.03747 0.00000 -0.03747 1.91666 A14 1.94528 -0.00363 -0.02121 0.00000 -0.02120 1.92408 A15 1.86579 0.00504 0.03976 0.00000 0.03976 1.90555 A16 1.95599 -0.00369 -0.03932 0.00000 -0.03932 1.91667 A17 1.86971 0.00224 0.02528 0.00000 0.02528 1.89499 A18 1.86671 0.00489 0.03884 0.00000 0.03885 1.90556 A19 1.97090 -0.00391 -0.04955 0.00000 -0.04955 1.92136 A20 1.94597 -0.00248 -0.01108 0.00000 -0.01108 1.93490 A21 1.87127 0.00094 0.02003 0.00000 0.02004 1.89131 A22 1.97552 -0.00572 -0.05171 0.00000 -0.05171 1.92382 A23 1.85630 0.00474 0.04019 0.00000 0.04020 1.89649 A24 1.83277 0.00826 0.06229 0.00000 0.06229 1.89506 A25 1.92518 -0.00036 -0.01200 0.00000 -0.01200 1.91317 A26 1.89263 0.00219 0.02335 0.00000 0.02335 1.91598 A27 1.92789 -0.00258 -0.01566 0.00000 -0.01566 1.91223 A28 1.91325 -0.00218 -0.02037 0.00000 -0.02037 1.89288 A29 1.90573 0.00260 0.00768 0.00000 0.00768 1.91341 A30 1.89891 0.00031 0.01715 0.00000 0.01715 1.91606 A31 1.82511 0.00924 0.10312 0.00000 0.10312 1.92823 D1 1.05787 -0.00060 0.01027 0.00000 0.01027 1.06814 D2 -1.03745 0.00093 0.02812 0.00000 0.02812 -1.00933 D3 -3.11686 0.00073 0.00217 0.00000 0.00217 -3.11470 D4 -3.11658 -0.00169 -0.01091 0.00000 -0.01091 -3.12749 D5 1.07129 -0.00016 0.00694 0.00000 0.00694 1.07823 D6 -1.00812 -0.00036 -0.01902 0.00000 -0.01902 -1.02714 D7 -1.03931 -0.00035 0.01484 0.00000 0.01484 -1.02446 D8 -3.13462 0.00118 0.03269 0.00000 0.03269 -3.10193 D9 1.06915 0.00099 0.00674 0.00000 0.00674 1.07589 D10 -3.13573 -0.00009 0.02169 0.00000 0.02169 -3.11404 D11 -1.05289 0.00102 0.03050 0.00000 0.03050 -1.02238 D12 1.02580 0.00166 0.04371 0.00000 0.04372 1.06952 D13 -1.00827 -0.00139 -0.06257 0.00000 -0.06257 -1.07084 D14 1.07457 -0.00028 -0.05375 0.00000 -0.05375 1.02081 D15 -3.12993 0.00035 -0.04054 0.00000 -0.04054 3.11271 D16 1.08307 -0.00209 -0.03411 0.00000 -0.03411 1.04896 D17 -3.11728 -0.00098 -0.02529 0.00000 -0.02529 3.14061 D18 -1.03859 -0.00035 -0.01208 0.00000 -0.01208 -1.05067 D19 1.04814 -0.00044 0.04564 0.00000 0.04564 1.09379 D20 -1.12631 0.00002 0.00781 0.00000 0.00781 -1.11849 D21 3.09185 0.00077 0.03761 0.00000 0.03761 3.12946 D22 3.13571 0.00089 0.00669 0.00000 0.00669 -3.14078 D23 1.03298 0.00129 0.01953 0.00000 0.01952 1.05250 D24 -1.04990 -0.00076 0.01217 0.00000 0.01217 -1.03774 D25 -1.04999 0.00047 -0.00152 0.00000 -0.00152 -1.05151 D26 3.13046 0.00087 0.01131 0.00000 0.01131 -3.14141 D27 1.04758 -0.00118 0.00396 0.00000 0.00396 1.05153 D28 1.05017 -0.00006 -0.01240 0.00000 -0.01240 1.03777 D29 -1.05257 0.00035 0.00044 0.00000 0.00044 -1.05213 D30 -3.13545 -0.00170 -0.00692 0.00000 -0.00692 3.14081 D31 0.99192 0.00163 0.03474 0.00000 0.03474 1.02667 D32 3.11194 0.00124 0.01494 0.00000 0.01494 3.12687 D33 -1.08368 0.00030 0.00503 0.00000 0.00503 -1.07865 D34 3.10483 0.00009 0.00937 0.00000 0.00937 3.11419 D35 -1.05835 -0.00030 -0.01044 0.00000 -0.01044 -1.06878 D36 1.02922 -0.00124 -0.02035 0.00000 -0.02035 1.00888 D37 -1.07982 -0.00010 0.00350 0.00000 0.00350 -1.07633 D38 1.04019 -0.00049 -0.01631 0.00000 -0.01631 1.02388 D39 3.12776 -0.00142 -0.02622 0.00000 -0.02622 3.10154 Item Value Threshold Converged? Maximum Force 0.041107 0.000015 NO RMS Force 0.005961 0.000010 NO Maximum Displacement 0.144696 0.000060 NO RMS Displacement 0.036378 0.000040 NO Predicted change in Energy=-4.045050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415352 -0.875914 -1.234274 2 1 0 0.422093 -0.234207 -2.115986 3 1 0 1.321265 -1.481009 -1.204733 4 1 0 -0.471380 -1.505849 -1.234514 5 6 0 -0.879758 0.841716 -0.002415 6 1 0 -0.833525 1.471954 0.894976 7 1 0 -0.831491 1.469817 -0.901250 8 6 0 1.575046 0.921890 -0.001197 9 1 0 1.544418 1.546223 0.892368 10 1 0 2.483008 0.319097 0.000200 11 1 0 1.545217 1.543282 -0.896827 12 6 0 0.414131 -0.871838 1.236686 13 1 0 1.319810 -1.477403 1.209838 14 1 0 0.420521 -0.227281 2.116330 15 1 0 -0.472863 -1.501400 1.238224 16 7 0 0.385608 -0.002223 -0.000202 17 8 0 -1.939165 -0.053017 -0.002706 18 1 0 -2.782521 0.420949 0.006903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 H 1.089812 1.787011 0.000000 4 H 1.087710 1.786718 1.793065 0.000000 5 C 2.478919 2.705478 3.418351 2.682517 0.000000 6 H 3.406741 3.681502 4.215671 3.678747 1.097565 7 H 2.677307 2.439417 3.665219 3.015846 1.097609 8 C 2.469305 2.671740 2.699412 3.406295 2.456113 9 H 3.415281 3.671476 3.689412 4.231100 2.678357 10 H 2.688341 3.005288 2.458026 3.685560 3.403135 11 H 2.691278 2.430478 3.048163 3.671226 2.678184 12 C 2.470963 3.412777 2.674791 2.700542 2.479070 13 H 2.674605 3.662313 2.414573 3.030516 3.418475 14 H 3.412814 4.232323 3.662326 3.695724 2.706024 15 H 2.700631 3.695600 3.031064 2.472742 2.682339 16 N 1.512334 2.128777 2.124419 2.125758 1.520983 17 O 2.781666 3.174007 3.756918 2.404675 1.386683 18 H 3.667256 3.899416 4.682581 3.255002 1.948754 6 7 8 9 10 6 H 0.000000 7 H 1.796229 0.000000 8 C 2.628100 2.627117 0.000000 9 H 2.379104 2.977893 1.090499 0.000000 10 H 3.623409 3.622522 1.089842 1.784027 0.000000 11 H 2.978936 2.377847 1.090492 1.789197 1.784023 12 C 2.677082 3.406712 2.469319 2.691306 2.688396 13 H 3.665337 4.215554 2.699695 3.048533 2.458386 14 H 2.439618 3.681503 2.671599 2.430339 3.005060 15 H 3.014752 3.678872 3.406234 3.671110 3.685660 16 N 2.112067 2.111899 1.506236 2.130072 2.121869 17 O 2.086579 2.086468 3.646934 3.936252 4.437802 18 H 2.385765 2.394031 4.386274 4.557707 5.266518 11 12 13 14 15 11 H 0.000000 12 C 3.415266 0.000000 13 H 3.689632 1.089810 0.000000 14 H 3.671369 1.090536 1.786968 0.000000 15 H 4.230979 1.087708 1.793059 1.786780 0.000000 16 N 2.130073 1.512262 2.124403 2.128751 2.125608 17 O 3.935548 2.782905 3.757666 3.176287 2.405777 18 H 4.561324 3.660908 4.677597 3.889649 3.247476 16 17 18 16 N 0.000000 17 O 2.325329 0.000000 18 H 3.196274 0.967464 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 0.414917 -0.882875 -1.228965 2 1 0 0.421325 -0.246170 -2.114299 3 1 0 1.320845 -1.487788 -1.196336 4 1 0 -0.471811 -1.512806 -1.225308 5 6 0 -0.879748 0.841695 -0.006368 6 1 0 -0.833185 1.477003 0.887424 7 1 0 -0.831820 1.464697 -0.908763 8 6 0 1.575056 0.921887 -0.006517 9 1 0 1.544756 1.551270 0.883509 10 1 0 2.483023 0.319117 -0.002046 11 1 0 1.544889 1.538199 -0.905640 12 6 0 0.414615 -0.864810 1.241933 13 1 0 1.320289 -1.470512 1.218176 14 1 0 0.421328 -0.215283 2.117911 15 1 0 -0.472373 -1.494358 1.247366 16 7 0 0.385626 -0.002211 0.000152 17 8 0 -1.939148 -0.053032 -0.001199 18 1 0 -2.782504 0.420976 0.006040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731354 2.7356344 2.7256971 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 286.0169812097 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000299 0.000023 0.000046 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747979 -0.663356 -0.020717 -0.007615 Ang= -83.17 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393219141 A.U. after 6 cycles NFock= 6 Conv=0.44D-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 0.000023160 0.000006322 0.000004595 2 1 -0.000001736 -0.000009383 0.000003772 3 1 -0.000015165 0.000006474 -0.000010422 4 1 0.000006147 0.000009894 0.000011862 5 6 0.000014544 -0.000000027 0.000006968 6 1 -0.000003667 -0.000006699 -0.000003274 7 1 -0.000000860 -0.000014028 -0.000001575 8 6 0.000006706 -0.000014872 0.000001279 9 1 -0.000006290 -0.000011060 -0.000009003 10 1 -0.000006778 0.000004976 0.000000229 11 1 -0.000006021 -0.000010003 0.000007869 12 6 0.000020338 0.000003255 -0.000003068 13 1 -0.000013999 0.000006818 0.000008782 14 1 -0.000001578 -0.000010666 -0.000005412 15 1 0.000009031 0.000011976 -0.000010473 16 7 -0.000050960 0.000021907 0.000003777 17 8 0.000037242 0.000001528 -0.000016647 18 1 -0.000010113 0.000003589 0.000010740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050960 RMS 0.000012831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039474 RMS 0.000010045 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 12 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00375 0.00002 0.00235 0.00276 0.00287 Eigenvalues --- 0.02869 0.04712 0.04912 0.05177 0.05806 Eigenvalues --- 0.05874 0.05885 0.05890 0.06004 0.06040 Eigenvalues --- 0.06214 0.08807 0.10747 0.13436 0.14603 Eigenvalues --- 0.14702 0.15177 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16062 0.16142 0.16399 Eigenvalues --- 0.23580 0.25555 0.28593 0.31186 0.31756 Eigenvalues --- 0.33945 0.33962 0.34447 0.34752 0.34762 Eigenvalues --- 0.34775 0.34829 0.34837 0.34868 0.35182 Eigenvalues --- 0.35259 0.44514 0.53757 RFO step: Lambda=-3.75047094D-03 EMin=-3.75026530D-03 I= 1 Eig= -3.75D-03 Dot1= 1.04D-05 I= 1 Stepn= 3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.04D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 2.49D-07. Quartic linear search produced a step of -0.01046. Iteration 1 RMS(Cart)= 0.05109556 RMS(Int)= 0.00219532 Iteration 2 RMS(Cart)= 0.00229362 RMS(Int)= 0.00018222 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00018202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 -0.00001 0.00000 -0.00914 -0.00914 2.05165 R2 2.05945 -0.00002 0.00000 -0.01490 -0.01490 2.04455 R3 2.05547 -0.00001 0.00000 -0.01236 -0.01236 2.04312 R4 2.85790 -0.00002 0.00000 -0.00812 -0.00812 2.84978 R5 2.07410 -0.00001 0.00000 -0.00893 -0.00893 2.06516 R6 2.07418 -0.00001 0.00000 -0.00736 -0.00736 2.06682 R7 2.87424 -0.00004 0.00000 -0.03621 -0.03621 2.83803 R8 2.62045 -0.00002 0.00000 0.01336 0.01336 2.63381 R9 2.06074 -0.00001 0.00000 -0.01231 -0.01231 2.04843 R10 2.05950 -0.00001 0.00000 -0.00791 -0.00791 2.05159 R11 2.06073 -0.00001 0.00000 -0.01172 -0.01172 2.04901 R12 2.84637 -0.00003 0.00000 -0.02491 -0.02491 2.82147 R13 2.05944 -0.00002 0.00000 -0.01448 -0.01448 2.04496 R14 2.06081 -0.00001 0.00000 -0.01141 -0.01141 2.04941 R15 2.05547 -0.00001 0.00000 -0.01204 -0.01204 2.04343 R16 2.85776 -0.00001 0.00000 -0.01146 -0.01146 2.84630 R17 1.82824 0.00001 0.00000 0.00858 0.00858 1.83682 A1 1.92143 -0.00001 0.00000 -0.02202 -0.02264 1.89879 A2 1.92373 0.00000 0.00000 -0.01170 -0.01162 1.91211 A3 1.89645 0.00001 0.00000 0.01996 0.01968 1.91613 A4 1.93490 0.00000 0.00000 0.00693 0.00728 1.94218 A5 1.89124 0.00002 0.00000 0.04192 0.04176 1.93301 A6 1.89518 -0.00002 0.00000 -0.03397 -0.03375 1.86143 A7 1.91677 0.00000 0.00000 -0.01540 -0.01605 1.90071 A8 1.85707 0.00001 0.00000 -0.01182 -0.01182 1.84525 A9 1.98543 0.00001 0.00000 0.03256 0.03241 2.01784 A10 1.85680 0.00001 0.00000 -0.02061 -0.02064 1.83617 A11 1.98521 0.00000 0.00000 0.02149 0.02121 2.00643 A12 1.85206 -0.00003 0.00000 -0.01230 -0.01220 1.83986 A13 1.91666 0.00000 0.00000 0.00045 0.00051 1.91717 A14 1.92408 0.00001 0.00000 0.01461 0.01450 1.93858 A15 1.90555 -0.00001 0.00000 -0.01477 -0.01480 1.89075 A16 1.91667 0.00000 0.00000 -0.00037 -0.00033 1.91634 A17 1.89499 0.00000 0.00000 0.01321 0.01326 1.90826 A18 1.90556 -0.00001 0.00000 -0.01334 -0.01336 1.89219 A19 1.92136 -0.00001 0.00000 -0.02257 -0.02318 1.89818 A20 1.93490 0.00000 0.00000 0.00984 0.01020 1.94510 A21 1.89131 0.00001 0.00000 0.04158 0.04145 1.93275 A22 1.92382 0.00000 0.00000 -0.01201 -0.01194 1.91187 A23 1.89649 0.00001 0.00000 0.01977 0.01949 1.91598 A24 1.89506 -0.00002 0.00000 -0.03555 -0.03533 1.85973 A25 1.91317 0.00000 0.00000 -0.01353 -0.01359 1.89958 A26 1.91598 0.00000 0.00000 0.00008 0.00016 1.91614 A27 1.91223 0.00000 0.00000 -0.00548 -0.00557 1.90666 A28 1.89288 0.00001 0.00000 0.01898 0.01900 1.91187 A29 1.91341 0.00000 0.00000 -0.00531 -0.00549 1.90792 A30 1.91606 0.00000 0.00000 0.00542 0.00542 1.92148 A31 1.92823 0.00000 0.00000 0.03303 0.03303 1.96127 D1 1.06814 0.00000 0.00000 0.00933 0.00912 1.07726 D2 -1.00933 -0.00001 0.00000 -0.00571 -0.00590 -1.01523 D3 -3.11470 0.00000 0.00000 -0.00900 -0.00918 -3.12387 D4 -3.12749 0.00000 0.00000 0.01852 0.01877 -3.10872 D5 1.07823 0.00000 0.00000 0.00348 0.00375 1.08198 D6 -1.02714 0.00000 0.00000 0.00019 0.00047 -1.02667 D7 -1.02446 0.00000 0.00000 0.03161 0.03153 -0.99293 D8 -3.10193 0.00000 0.00000 0.01658 0.01650 -3.08542 D9 1.07589 0.00000 0.00000 0.01328 0.01323 1.08912 D10 -3.11404 0.00000 0.00000 -0.08186 -0.08190 3.08724 D11 -1.02238 0.00000 0.00000 -0.07830 -0.07842 -1.10081 D12 1.06952 0.00000 0.00000 -0.06341 -0.06354 1.00598 D13 -1.07084 0.00001 0.00000 -0.11513 -0.11502 -1.18586 D14 1.02081 0.00001 0.00000 -0.11158 -0.11154 0.90927 D15 3.11271 0.00001 0.00000 -0.09668 -0.09665 3.01606 D16 1.04896 0.00000 0.00000 -0.10722 -0.10713 0.94183 D17 3.14061 0.00000 0.00000 -0.10366 -0.10365 3.03697 D18 -1.05067 0.00000 0.00000 -0.08877 -0.08876 -1.13943 D19 1.09379 0.00000 0.00000 -0.07330 -0.07298 1.02080 D20 -1.11849 -0.00001 0.00000 -0.09916 -0.09951 -1.21800 D21 3.12946 0.00000 0.00000 -0.07786 -0.07783 3.05163 D22 -3.14078 0.00000 0.00000 0.02278 0.02285 -3.11794 D23 1.05250 0.00000 0.00000 0.02770 0.02777 1.08027 D24 -1.03774 0.00000 0.00000 0.01947 0.01948 -1.01826 D25 -1.05151 0.00000 0.00000 0.02250 0.02252 -1.02899 D26 -3.14141 0.00000 0.00000 0.02742 0.02744 -3.11397 D27 1.05153 0.00000 0.00000 0.01920 0.01915 1.07068 D28 1.03777 0.00000 0.00000 0.02207 0.02204 1.05981 D29 -1.05213 0.00000 0.00000 0.02699 0.02697 -1.02517 D30 3.14081 0.00000 0.00000 0.01876 0.01867 -3.12370 D31 1.02667 0.00000 0.00000 0.04612 0.04587 1.07254 D32 3.12687 0.00000 0.00000 0.02279 0.02254 -3.13377 D33 -1.07865 0.00000 0.00000 0.04608 0.04580 -1.03285 D34 3.11419 0.00000 0.00000 0.05434 0.05453 -3.11446 D35 -1.06878 0.00000 0.00000 0.03100 0.03120 -1.03758 D36 1.00888 0.00001 0.00000 0.05429 0.05446 1.06333 D37 -1.07633 0.00000 0.00000 0.03065 0.03073 -1.04560 D38 1.02388 0.00000 0.00000 0.00731 0.00740 1.03128 D39 3.10154 0.00000 0.00000 0.03060 0.03066 3.13220 Item Value Threshold Converged? Maximum Force 0.000039 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.201313 0.000060 NO RMS Displacement 0.051855 0.000040 NO Predicted change in Energy=-2.754167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397006 -0.866328 -1.215413 2 1 0 0.392797 -0.252600 -2.110980 3 1 0 1.275518 -1.497662 -1.229663 4 1 0 -0.508816 -1.455283 -1.176044 5 6 0 -0.864110 0.837961 0.008186 6 1 0 -0.842175 1.411983 0.937869 7 1 0 -0.757088 1.525698 -0.835483 8 6 0 1.580797 0.919311 -0.016270 9 1 0 1.567313 1.524312 0.883069 10 1 0 2.486564 0.321460 -0.044742 11 1 0 1.521787 1.539100 -0.903998 12 6 0 0.423645 -0.847234 1.242017 13 1 0 1.325303 -1.445003 1.269042 14 1 0 0.392999 -0.222097 2.127682 15 1 0 -0.461197 -1.467781 1.206490 16 7 0 0.392547 0.015599 0.007846 17 8 0 -1.907060 -0.079106 -0.109237 18 1 0 -2.780062 0.342457 -0.038952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085688 0.000000 3 H 1.081929 1.762411 0.000000 4 H 1.081171 1.770157 1.785642 0.000000 5 C 2.447898 2.694439 3.400796 2.605303 0.000000 6 H 3.370889 3.686661 4.201054 3.577845 1.092837 7 H 2.682921 2.472139 3.664365 3.010626 1.093715 8 C 2.455160 2.678158 2.721632 3.369014 2.446382 9 H 3.389455 3.674402 3.698798 4.174715 2.673634 10 H 2.673493 2.997123 2.485936 3.661825 3.390663 11 H 2.673610 2.437542 3.064087 3.628179 2.648807 12 C 2.457648 3.405455 2.694058 2.661996 2.453678 13 H 2.714611 3.703503 2.499756 3.056557 3.405174 14 H 3.404604 4.238772 3.698334 3.639866 2.682594 15 H 2.638915 3.634773 2.991976 2.383043 2.629585 16 N 1.508037 2.135732 2.145000 2.092258 1.501821 17 O 2.674334 3.053918 3.660118 2.233166 1.393752 18 H 3.597079 3.835939 4.609942 3.111818 1.979550 6 7 8 9 10 6 H 0.000000 7 H 1.779030 0.000000 8 C 2.650264 2.550396 0.000000 9 H 2.412728 2.890720 1.083982 0.000000 10 H 3.638031 3.549189 1.085657 1.775587 0.000000 11 H 2.999491 2.279944 1.084289 1.787708 1.775321 12 C 2.607464 3.367632 2.458245 2.657264 2.697634 13 H 3.601390 4.194096 2.703199 3.004060 2.488966 14 H 2.368867 3.627373 2.703739 2.444999 3.065599 15 H 2.917250 3.635674 3.370918 3.629336 3.668278 16 N 2.083116 2.076840 1.493055 2.102928 2.116890 17 O 2.110392 2.103631 3.629135 3.953086 4.412318 18 H 2.419395 2.475266 4.398905 4.598540 5.266671 11 12 13 14 15 11 H 0.000000 12 C 3.392033 0.000000 13 H 3.696698 1.082148 0.000000 14 H 3.683349 1.084499 1.761236 0.000000 15 H 4.174652 1.081336 1.787740 1.769174 0.000000 16 N 2.104209 1.506196 2.143363 2.133121 2.089508 17 O 3.873916 2.801445 3.770079 3.211623 2.397931 18 H 4.548204 3.649656 4.664749 3.883470 3.194562 16 17 18 16 N 0.000000 17 O 2.304533 0.000000 18 H 3.189745 0.972002 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 0.313563 1.041739 -1.081355 2 1 0 0.285528 2.032284 -0.637784 3 1 0 1.173671 0.976527 -1.734449 4 1 0 -0.604763 0.861547 -1.622779 5 6 0 -0.846482 0.096437 0.855886 6 1 0 -0.768012 -0.713155 1.585746 7 1 0 -0.759175 1.053650 1.377741 8 6 0 1.596191 0.230902 0.848727 9 1 0 1.638750 -0.544678 1.604825 10 1 0 2.483763 0.186762 0.225094 11 1 0 1.513938 1.212685 1.301515 12 6 0 0.450314 -1.369156 -0.624280 13 1 0 1.336260 -1.467989 -1.237775 14 1 0 0.475653 -2.128343 0.149756 15 1 0 -0.451233 -1.480599 -1.210864 16 7 0 0.386865 -0.002017 0.004634 17 8 0 -1.917370 0.005923 -0.031554 18 1 0 -2.774987 -0.021482 0.425096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6444255 2.7758155 2.7717145 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 287.8684666930 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= 4.57D-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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.766823 -0.641530 -0.020437 -0.001865 Ang= -79.86 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) = -289.390815337 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0091 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 -0.003963489 -0.001294319 -0.002604985 2 1 -0.000626441 0.004500497 -0.001454338 3 1 0.005091605 -0.002172507 0.004376044 4 1 -0.001582876 -0.004568843 -0.002604162 5 6 -0.004039373 0.000843690 -0.002103453 6 1 -0.004519584 0.000649279 0.003054817 7 1 -0.004705316 0.001009196 -0.003230439 8 6 -0.000309607 0.001925371 0.000666243 9 1 0.001465125 0.004359745 0.002818099 10 1 0.001726242 -0.002303727 0.000200517 11 1 0.001385414 0.003801894 -0.002573029 12 6 -0.004817037 -0.000786483 0.001203039 13 1 0.004381905 -0.002784300 -0.004088646 14 1 -0.000349110 0.004885334 0.002134348 15 1 -0.002444695 -0.004924415 0.002285050 16 7 0.010404714 -0.010672262 -0.001095401 17 8 -0.002697384 0.006784095 0.002655043 18 1 0.005599906 0.000747754 0.000361254 ------------------------------------------------------------------- Cartesian Forces: Max 0.010672262 RMS 0.003665312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014164702 RMS 0.003547496 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 13 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99775. Iteration 1 RMS(Cart)= 0.05215225 RMS(Int)= 0.00231387 Iteration 2 RMS(Cart)= 0.00220252 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05165 0.00375 0.00912 0.00000 0.00912 2.06078 R2 2.04455 0.00534 0.01486 0.00000 0.01486 2.05941 R3 2.04312 0.00372 0.01233 0.00000 0.01233 2.05545 R4 2.84978 0.00392 0.00810 0.00000 0.00810 2.85788 R5 2.06516 0.00285 0.00891 0.00000 0.00891 2.07408 R6 2.06682 0.00267 0.00734 0.00000 0.00734 2.07416 R7 2.83803 0.01416 0.03613 0.00000 0.03613 2.87416 R8 2.63381 -0.00738 -0.01333 0.00000 -0.01333 2.62048 R9 2.04843 0.00475 0.01229 0.00000 0.01229 2.06072 R10 2.05159 0.00270 0.00789 0.00000 0.00789 2.05948 R11 2.04901 0.00420 0.01170 0.00000 0.01170 2.06070 R12 2.82147 0.00809 0.02485 0.00000 0.02485 2.84632 R13 2.04496 0.00509 0.01445 0.00000 0.01445 2.05941 R14 2.04941 0.00457 0.01138 0.00000 0.01138 2.06079 R15 2.04343 0.00475 0.01201 0.00000 0.01201 2.05544 R16 2.84630 0.00326 0.01144 0.00000 0.01144 2.85774 R17 1.83682 -0.00468 -0.00856 0.00000 -0.00856 1.82826 A1 1.89879 0.00442 0.02259 0.00000 0.02259 1.92138 A2 1.91211 -0.00046 0.01159 0.00000 0.01159 1.92370 A3 1.91613 -0.00384 -0.01963 0.00000 -0.01963 1.89650 A4 1.94218 -0.00055 -0.00726 0.00000 -0.00726 1.93492 A5 1.93301 -0.00709 -0.04167 0.00000 -0.04167 1.89134 A6 1.86143 0.00742 0.03367 0.00000 0.03367 1.89510 A7 1.90071 0.00081 0.01602 0.00000 0.01602 1.91673 A8 1.84525 0.00088 0.01179 0.00000 0.01179 1.85704 A9 2.01784 -0.00589 -0.03234 0.00000 -0.03234 1.98550 A10 1.83617 0.00217 0.02059 0.00000 0.02059 1.85676 A11 2.00643 -0.00413 -0.02116 0.00000 -0.02116 1.98526 A12 1.83986 0.00775 0.01217 0.00000 0.01217 1.85204 A13 1.91717 -0.00055 -0.00050 0.00000 -0.00050 1.91666 A14 1.93858 -0.00278 -0.01447 0.00000 -0.01447 1.92411 A15 1.89075 0.00327 0.01477 0.00000 0.01477 1.90552 A16 1.91634 -0.00042 0.00033 0.00000 0.00032 1.91666 A17 1.90826 -0.00246 -0.01323 0.00000 -0.01323 1.89502 A18 1.89219 0.00302 0.01333 0.00000 0.01333 1.90553 A19 1.89818 0.00405 0.02313 0.00000 0.02313 1.92130 A20 1.94510 -0.00088 -0.01018 0.00000 -0.01018 1.93492 A21 1.93275 -0.00593 -0.04135 0.00000 -0.04135 1.89140 A22 1.91187 -0.00018 0.01191 0.00000 0.01191 1.92379 A23 1.91598 -0.00364 -0.01944 0.00000 -0.01944 1.89654 A24 1.85973 0.00648 0.03525 0.00000 0.03525 1.89498 A25 1.89958 0.00287 0.01356 0.00000 0.01356 1.91314 A26 1.91614 -0.00040 -0.00016 0.00000 -0.00016 1.91598 A27 1.90666 -0.00119 0.00556 0.00000 0.00556 1.91221 A28 1.91187 -0.00244 -0.01895 0.00000 -0.01895 1.89292 A29 1.90792 0.00041 0.00548 0.00000 0.00548 1.91340 A30 1.92148 0.00079 -0.00540 0.00000 -0.00540 1.91608 A31 1.96127 -0.00582 -0.03296 0.00000 -0.03296 1.92831 D1 1.07726 -0.00006 -0.00910 0.00000 -0.00910 1.06816 D2 -1.01523 0.00141 0.00589 0.00000 0.00589 -1.00934 D3 -3.12387 0.00143 0.00916 0.00000 0.00916 -3.11472 D4 -3.10872 -0.00155 -0.01873 0.00000 -0.01873 -3.12745 D5 1.08198 -0.00009 -0.00374 0.00000 -0.00374 1.07824 D6 -1.02667 -0.00006 -0.00047 0.00000 -0.00047 -1.02714 D7 -0.99293 -0.00171 -0.03146 0.00000 -0.03146 -1.02439 D8 -3.08542 -0.00024 -0.01647 0.00000 -0.01647 -3.10189 D9 1.08912 -0.00021 -0.01320 0.00000 -0.01320 1.07592 D10 3.08724 -0.00055 0.08172 0.00000 0.08172 -3.11422 D11 -1.10081 -0.00076 0.07825 0.00000 0.07825 -1.02256 D12 1.00598 -0.00104 0.06339 0.00000 0.06339 1.06937 D13 -1.18586 0.00170 0.11476 0.00000 0.11476 -1.07110 D14 0.90927 0.00149 0.11129 0.00000 0.11129 1.02056 D15 3.01606 0.00120 0.09644 0.00000 0.09644 3.11249 D16 0.94183 0.00184 0.10689 0.00000 0.10688 1.04872 D17 3.03697 0.00163 0.10341 0.00000 0.10341 3.14038 D18 -1.13943 0.00134 0.08856 0.00000 0.08856 -1.05087 D19 1.02080 -0.00407 0.07282 0.00000 0.07282 1.09362 D20 -1.21800 0.00450 0.09929 0.00000 0.09929 -1.11872 D21 3.05163 -0.00098 0.07766 0.00000 0.07766 3.12928 D22 -3.11794 0.00104 -0.02279 0.00000 -0.02280 -3.14073 D23 1.08027 -0.00074 -0.02771 0.00000 -0.02771 1.05257 D24 -1.01826 -0.00020 -0.01943 0.00000 -0.01943 -1.03769 D25 -1.02899 0.00087 -0.02247 0.00000 -0.02247 -1.05146 D26 -3.11397 -0.00090 -0.02738 0.00000 -0.02738 -3.14135 D27 1.07068 -0.00036 -0.01911 0.00000 -0.01911 1.05158 D28 1.05981 0.00072 -0.02199 0.00000 -0.02199 1.03782 D29 -1.02517 -0.00105 -0.02690 0.00000 -0.02690 -1.05207 D30 -3.12370 -0.00051 -0.01863 0.00000 -0.01863 3.14085 D31 1.07254 -0.00122 -0.04576 0.00000 -0.04576 1.02677 D32 -3.13377 0.00180 -0.02249 0.00000 -0.02249 3.12693 D33 -1.03285 -0.00046 -0.04569 0.00000 -0.04569 -1.07855 D34 -3.11446 -0.00231 -0.05440 0.00000 -0.05440 3.11432 D35 -1.03758 0.00071 -0.03113 0.00000 -0.03113 -1.06871 D36 1.06333 -0.00155 -0.05433 0.00000 -0.05433 1.00900 D37 -1.04560 -0.00076 -0.03066 0.00000 -0.03066 -1.07626 D38 1.03128 0.00225 -0.00739 0.00000 -0.00739 1.02390 D39 3.13220 -0.00001 -0.03059 0.00000 -0.03059 3.10161 Item Value Threshold Converged? Maximum Force 0.014165 0.000015 NO RMS Force 0.003547 0.000010 NO Maximum Displacement 0.200859 0.000060 NO RMS Displacement 0.051740 0.000040 NO Predicted change in Energy=-5.295411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415312 -0.875891 -1.234233 2 1 0 0.422030 -0.234247 -2.115977 3 1 0 1.321166 -1.481047 -1.204793 4 1 0 -0.471467 -1.505735 -1.234383 5 6 0 -0.879723 0.841708 -0.002392 6 1 0 -0.833545 1.471820 0.895077 7 1 0 -0.831318 1.469947 -0.901112 8 6 0 1.575060 0.921884 -0.001229 9 1 0 1.544470 1.546174 0.892349 10 1 0 2.483018 0.319102 0.000100 11 1 0 1.545165 1.543274 -0.896843 12 6 0 0.414152 -0.871784 1.236697 13 1 0 1.319825 -1.477332 1.209972 14 1 0 0.420457 -0.227271 2.116357 15 1 0 -0.472839 -1.501326 1.238150 16 7 0 0.385624 -0.002182 -0.000184 17 8 0 -1.939099 -0.053086 -0.002946 18 1 0 -2.782522 0.420779 0.006810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 H 1.089794 1.786956 0.000000 4 H 1.087695 1.786681 1.793048 0.000000 5 C 2.478849 2.705454 3.418314 2.682343 0.000000 6 H 3.406663 3.681519 4.215644 3.678524 1.097554 7 H 2.677315 2.439479 3.665211 3.015833 1.097600 8 C 2.469273 2.671755 2.699463 3.406212 2.456092 9 H 3.415223 3.671484 3.689435 4.230974 2.678347 10 H 2.688307 3.005270 2.458089 3.685507 3.403108 11 H 2.691237 2.430494 3.048200 3.671130 2.678118 12 C 2.470933 3.412761 2.674836 2.700454 2.479013 13 H 2.674698 3.662408 2.414768 3.030579 3.418447 14 H 3.412798 4.232341 3.662413 3.695601 2.705971 15 H 2.700492 3.695464 3.030979 2.472538 2.682220 16 N 1.512324 2.128793 2.124467 2.125682 1.520940 17 O 2.781425 3.173744 3.756705 2.404281 1.386699 18 H 3.667108 3.899287 4.682433 3.254688 1.948823 6 7 8 9 10 6 H 0.000000 7 H 1.796191 0.000000 8 C 2.628150 2.626941 0.000000 9 H 2.379178 2.977697 1.090484 0.000000 10 H 3.623442 3.622354 1.089832 1.784008 0.000000 11 H 2.978984 2.377618 1.090478 1.789194 1.784003 12 C 2.676925 3.406629 2.469294 2.691229 2.688418 13 H 3.665196 4.215512 2.699702 3.048432 2.458451 14 H 2.439458 3.681387 2.671673 2.430372 3.005200 15 H 3.014532 3.678779 3.406156 3.671017 3.685623 16 N 2.112001 2.111820 1.506206 2.130011 2.121858 17 O 2.086633 2.086507 3.646901 3.936298 4.437753 18 H 2.385837 2.394217 4.386308 4.557802 5.266526 11 12 13 14 15 11 H 0.000000 12 C 3.415214 0.000000 13 H 3.689648 1.089793 0.000000 14 H 3.671399 1.090522 1.786911 0.000000 15 H 4.230853 1.087694 1.793046 1.786741 0.000000 16 N 2.130015 1.512248 2.124447 2.128762 2.125526 17 O 3.935418 2.782942 3.757690 3.176365 2.405751 18 H 4.561300 3.660883 4.677572 3.889632 3.247356 16 17 18 16 N 0.000000 17 O 2.325282 0.000000 18 H 3.196263 0.967474 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 0.414687 -0.882742 -1.229036 2 1 0 0.421027 -0.246001 -2.114331 3 1 0 1.320523 -1.487777 -1.196663 4 1 0 -0.472126 -1.512526 -1.225275 5 6 0 -0.879674 0.841741 -0.006138 6 1 0 -0.833040 1.476822 0.887798 7 1 0 -0.831657 1.464981 -0.908353 8 6 0 1.575114 0.921782 -0.006574 9 1 0 1.544978 1.551023 0.883541 10 1 0 2.483039 0.318965 -0.002326 11 1 0 1.544832 1.538193 -0.905607 12 6 0 0.414688 -0.864921 1.241833 13 1 0 1.320317 -1.470661 1.218044 14 1 0 0.421443 -0.215537 2.117900 15 1 0 -0.472336 -1.494395 1.247197 16 7 0 0.385628 -0.002196 0.000158 17 8 0 -1.939099 -0.052981 -0.001230 18 1 0 -2.782492 0.420979 0.006293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732917 2.7357156 2.7258065 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 286.0210223422 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000037 0.000027 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.766858 0.641490 0.020391 0.001864 Ang= 79.85 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393219152 A.U. after 6 cycles NFock= 6 Conv=0.43D-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 0.000013230 0.000003401 -0.000001227 2 1 -0.000003165 0.000000731 0.000000818 3 1 -0.000004292 0.000002152 -0.000000028 4 1 0.000002427 -0.000000129 0.000006122 5 6 0.000006020 0.000000570 0.000002589 6 1 -0.000013583 -0.000004975 0.000003859 7 1 -0.000011498 -0.000012280 -0.000008249 8 6 0.000005248 -0.000010700 0.000002735 9 1 -0.000003196 -0.000001315 -0.000002853 10 1 -0.000002980 -0.000000191 0.000000814 11 1 -0.000002811 -0.000001554 0.000002274 12 6 0.000009279 0.000001429 -0.000000035 13 1 -0.000004740 0.000000980 -0.000001032 14 1 -0.000002044 0.000000355 -0.000000902 15 1 0.000003837 0.000001163 -0.000005230 16 7 -0.000027978 -0.000001155 0.000001336 17 8 0.000033323 0.000016935 -0.000012392 18 1 0.000002924 0.000004580 0.000011400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033323 RMS 0.000008318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041872 RMS 0.000006409 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 13 12 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00090 0.00007 0.00233 0.00265 0.00285 Eigenvalues --- 0.04546 0.04879 0.04909 0.05797 0.05802 Eigenvalues --- 0.05874 0.05885 0.05890 0.05991 0.06062 Eigenvalues --- 0.06137 0.10094 0.13436 0.14125 0.14610 Eigenvalues --- 0.14815 0.15874 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16085 0.16168 0.17838 Eigenvalues --- 0.25366 0.26740 0.29693 0.31260 0.31880 Eigenvalues --- 0.33943 0.33969 0.34464 0.34752 0.34764 Eigenvalues --- 0.34781 0.34837 0.34851 0.34886 0.35178 Eigenvalues --- 0.35216 0.44228 0.53878 RFO step: Lambda=-9.04767549D-04 EMin=-9.04561913D-04 I= 1 Eig= -9.05D-04 Dot1= 5.10D-06 I= 1 Stepn= 3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.10D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -1.48D-07. Quartic linear search produced a step of -0.00395. Iteration 1 RMS(Cart)= 0.04761334 RMS(Int)= 0.00247189 Iteration 2 RMS(Cart)= 0.00242370 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00000 0.00000 -0.00177 -0.00177 2.05900 R2 2.05941 0.00000 0.00000 -0.00317 -0.00317 2.05625 R3 2.05545 0.00000 0.00000 -0.00234 -0.00234 2.05311 R4 2.85788 -0.00001 0.00000 0.00003 0.00003 2.85791 R5 2.07408 0.00000 0.00000 -0.00257 -0.00257 2.07151 R6 2.07416 0.00000 0.00000 -0.00121 -0.00121 2.07295 R7 2.87416 -0.00001 0.00000 -0.00814 -0.00814 2.86602 R8 2.62048 -0.00004 0.00000 0.00176 0.00176 2.62224 R9 2.06072 0.00000 0.00000 -0.00243 -0.00243 2.05829 R10 2.05948 0.00000 0.00000 -0.00188 -0.00188 2.05761 R11 2.06070 0.00000 0.00000 -0.00237 -0.00237 2.05833 R12 2.84632 -0.00001 0.00000 -0.00428 -0.00428 2.84203 R13 2.05941 0.00000 0.00000 -0.00307 -0.00307 2.05634 R14 2.06079 0.00000 0.00000 -0.00215 -0.00215 2.05864 R15 2.05544 0.00000 0.00000 -0.00271 -0.00271 2.05273 R16 2.85774 -0.00001 0.00000 -0.00232 -0.00232 2.85542 R17 1.82826 0.00000 0.00000 0.00169 0.00169 1.82996 A1 1.92138 0.00000 0.00000 -0.00219 -0.00220 1.91918 A2 1.92370 0.00000 0.00000 -0.00108 -0.00108 1.92262 A3 1.89650 0.00000 0.00000 0.00201 0.00200 1.89850 A4 1.93492 0.00000 0.00000 0.00119 0.00120 1.93612 A5 1.89134 0.00000 0.00000 0.00566 0.00566 1.89700 A6 1.89510 -0.00001 0.00000 -0.00550 -0.00550 1.88960 A7 1.91673 0.00000 0.00000 0.00196 0.00195 1.91868 A8 1.85704 0.00001 0.00000 0.00622 0.00621 1.86325 A9 1.98550 -0.00001 0.00000 -0.00014 -0.00014 1.98536 A10 1.85676 0.00001 0.00000 0.00115 0.00113 1.85789 A11 1.98526 -0.00001 0.00000 -0.00548 -0.00548 1.97978 A12 1.85204 -0.00001 0.00000 -0.00294 -0.00295 1.84909 A13 1.91666 0.00000 0.00000 0.00105 0.00106 1.91772 A14 1.92411 0.00000 0.00000 0.00236 0.00235 1.92646 A15 1.90552 0.00000 0.00000 -0.00320 -0.00320 1.90231 A16 1.91666 0.00000 0.00000 0.00118 0.00118 1.91784 A17 1.89502 0.00000 0.00000 0.00123 0.00123 1.89625 A18 1.90553 0.00000 0.00000 -0.00269 -0.00269 1.90283 A19 1.92130 0.00000 0.00000 -0.00331 -0.00332 1.91798 A20 1.93492 0.00000 0.00000 0.00138 0.00139 1.93631 A21 1.89140 0.00000 0.00000 0.00595 0.00595 1.89735 A22 1.92379 0.00000 0.00000 0.00018 0.00018 1.92397 A23 1.89654 0.00000 0.00000 0.00284 0.00284 1.89938 A24 1.89498 -0.00001 0.00000 -0.00695 -0.00694 1.88804 A25 1.91314 0.00000 0.00000 -0.00116 -0.00115 1.91199 A26 1.91598 0.00000 0.00000 -0.00269 -0.00269 1.91329 A27 1.91221 0.00000 0.00000 -0.00231 -0.00232 1.90990 A28 1.89292 0.00000 0.00000 0.00386 0.00386 1.89678 A29 1.91340 0.00000 0.00000 0.00364 0.00364 1.91704 A30 1.91608 0.00000 0.00000 -0.00128 -0.00130 1.91478 A31 1.92831 -0.00001 0.00000 0.00105 0.00105 1.92935 D1 1.06816 0.00000 0.00000 -0.02083 -0.02083 1.04733 D2 -1.00934 0.00000 0.00000 -0.02322 -0.02322 -1.03256 D3 -3.11472 0.00000 0.00000 -0.01850 -0.01850 -3.13322 D4 -3.12745 0.00000 0.00000 -0.01904 -0.01903 3.13670 D5 1.07824 0.00000 0.00000 -0.02142 -0.02142 1.05682 D6 -1.02714 0.00000 0.00000 -0.01671 -0.01670 -1.04384 D7 -1.02439 0.00000 0.00000 -0.01749 -0.01750 -1.04188 D8 -3.10189 0.00000 0.00000 -0.01988 -0.01988 -3.12177 D9 1.07592 0.00000 0.00000 -0.01517 -0.01517 1.06075 D10 -3.11422 -0.00001 0.00000 0.05854 0.05854 -3.05568 D11 -1.02256 -0.00001 0.00000 0.05692 0.05691 -0.96565 D12 1.06937 -0.00001 0.00000 0.05984 0.05984 1.12922 D13 -1.07110 0.00001 0.00000 0.06434 0.06434 -1.00676 D14 1.02056 0.00001 0.00000 0.06272 0.06272 1.08328 D15 3.11249 0.00001 0.00000 0.06564 0.06565 -3.10504 D16 1.04872 0.00000 0.00000 0.05702 0.05702 1.10574 D17 3.14038 0.00000 0.00000 0.05540 0.05540 -3.08741 D18 -1.05087 0.00000 0.00000 0.05832 0.05833 -0.99255 D19 1.09362 -0.00001 0.00000 -0.18472 -0.18472 0.90890 D20 -1.11872 0.00000 0.00000 -0.18254 -0.18253 -1.30125 D21 3.12928 -0.00001 0.00000 -0.17909 -0.17910 2.95019 D22 -3.14073 0.00000 0.00000 -0.01154 -0.01154 3.13091 D23 1.05257 0.00000 0.00000 -0.01088 -0.01088 1.04169 D24 -1.03769 0.00000 0.00000 -0.01689 -0.01689 -1.05458 D25 -1.05146 0.00000 0.00000 -0.01141 -0.01141 -1.06287 D26 -3.14135 0.00000 0.00000 -0.01075 -0.01075 3.13108 D27 1.05158 0.00000 0.00000 -0.01676 -0.01676 1.03482 D28 1.03782 0.00000 0.00000 -0.01083 -0.01083 1.02698 D29 -1.05207 0.00000 0.00000 -0.01017 -0.01017 -1.06224 D30 3.14085 0.00000 0.00000 -0.01618 -0.01618 3.12467 D31 1.02677 0.00000 0.00000 -0.02080 -0.02080 1.00597 D32 3.12693 0.00000 0.00000 -0.02140 -0.02140 3.10552 D33 -1.07855 0.00000 0.00000 -0.01523 -0.01523 -1.09378 D34 3.11432 0.00000 0.00000 -0.01971 -0.01970 3.09462 D35 -1.06871 0.00000 0.00000 -0.02030 -0.02030 -1.08902 D36 1.00900 0.00000 0.00000 -0.01414 -0.01413 0.99487 D37 -1.07626 0.00000 0.00000 -0.02189 -0.02189 -1.09814 D38 1.02390 0.00000 0.00000 -0.02249 -0.02249 1.00141 D39 3.10161 0.00000 0.00000 -0.01632 -0.01632 3.08529 Item Value Threshold Converged? Maximum Force 0.000042 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.329970 0.000060 NO RMS Displacement 0.047633 0.000040 NO Predicted change in Energy=-6.870883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436002 -0.868637 -1.244758 2 1 0 0.437261 -0.227252 -2.125556 3 1 0 1.347911 -1.461581 -1.215715 4 1 0 -0.442588 -1.507741 -1.248248 5 6 0 -0.877626 0.842634 -0.033046 6 1 0 -0.825435 1.515578 0.830706 7 1 0 -0.845650 1.424150 -0.962633 8 6 0 1.574888 0.920136 0.012194 9 1 0 1.521691 1.549090 0.899853 10 1 0 2.480259 0.315916 0.040310 11 1 0 1.566433 1.533182 -0.888088 12 6 0 0.393782 -0.873518 1.222799 13 1 0 1.287168 -1.494468 1.202911 14 1 0 0.404697 -0.236553 2.106491 15 1 0 -0.504171 -1.484669 1.211244 16 7 0 0.384222 0.001604 -0.008972 17 8 0 -1.934819 -0.054581 0.020507 18 1 0 -2.768258 0.411495 0.181422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089578 0.000000 3 H 1.088119 1.783441 0.000000 4 H 1.086457 1.784225 1.791389 0.000000 5 C 2.474331 2.692988 3.414839 2.681462 0.000000 6 H 3.403418 3.656684 4.216011 3.689048 1.096196 7 H 2.641798 2.392776 3.633621 2.973217 1.096957 8 C 2.465096 2.679677 2.689211 3.399046 2.454156 9 H 3.409323 3.672122 3.683744 4.221013 2.669476 10 H 2.689526 3.026523 2.453427 3.678198 3.399736 11 H 2.678399 2.430120 3.020546 3.662389 2.679810 12 C 2.467923 3.410430 2.683753 2.684740 2.477661 13 H 2.665939 3.661539 2.419612 3.000069 3.417011 14 H 3.410481 4.232182 3.664342 3.686202 2.717833 15 H 2.700994 3.688038 3.053010 2.460371 2.665345 16 N 1.512339 2.129581 2.127401 2.120741 1.516632 17 O 2.807913 3.203462 3.779445 2.438886 1.387631 18 H 3.733633 4.000687 4.733207 3.337089 1.950991 6 7 8 9 10 6 H 0.000000 7 H 1.795782 0.000000 8 C 2.605008 2.657691 0.000000 9 H 2.348383 3.014758 1.089198 0.000000 10 H 3.604376 3.646333 1.088838 1.782803 0.000000 11 H 2.945437 2.415697 1.089222 1.788572 1.782901 12 C 2.710721 3.404641 2.465313 2.691746 2.677016 13 H 3.696215 4.213884 2.707564 3.067587 2.460202 14 H 2.492150 3.706861 2.663336 2.427379 2.980316 15 H 3.041299 3.647407 3.397543 3.661253 3.676957 16 N 2.111977 2.108481 1.503940 2.124738 2.120045 17 O 2.086278 2.083147 3.642553 3.910559 4.430640 18 H 2.327043 2.455759 4.376102 4.495990 5.251283 11 12 13 14 15 11 H 0.000000 12 C 3.409275 0.000000 13 H 3.690112 1.088169 0.000000 14 H 3.667301 1.089383 1.782572 0.000000 15 H 4.219244 1.086259 1.791385 1.784741 0.000000 16 N 2.125135 1.511022 2.126547 2.128925 2.118296 17 O 3.950355 2.745641 3.721902 3.139710 2.347288 18 H 4.603432 3.568504 4.595934 3.767426 3.127629 16 17 18 16 N 0.000000 17 O 2.319909 0.000000 18 H 3.184712 0.968371 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 0.463187 -0.958047 -1.164607 2 1 0 0.485664 -0.383146 -2.089899 3 1 0 1.373508 -1.546710 -1.070824 4 1 0 -0.415799 -1.596201 -1.141574 5 6 0 -0.876372 0.836887 -0.112890 6 1 0 -0.843545 1.571537 0.700041 7 1 0 -0.822117 1.348513 -1.081709 8 6 0 1.574511 0.918964 -0.016353 9 1 0 1.501371 1.611438 0.821193 10 1 0 2.478305 0.318984 0.077182 11 1 0 1.587698 1.464164 -0.959214 12 6 0 0.363542 -0.781546 1.294979 13 1 0 1.256453 -1.401746 1.341604 14 1 0 0.354598 -0.081336 2.129473 15 1 0 -0.534583 -1.392427 1.307464 16 7 0 0.383633 0.000653 0.002326 17 8 0 -1.935528 -0.054593 -0.018172 18 1 0 -2.771964 0.421556 0.088591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5859518 2.7426744 2.7346237 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 286.3681344175 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= 4.59D-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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999365 0.033422 0.012353 -0.000040 Ang= 4.08 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) = -289.393022583 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396668 0.000462832 0.000213353 2 1 0.000016692 0.000577069 -0.000347863 3 1 0.000796278 -0.000667213 0.000591913 4 1 -0.000778212 -0.000947639 -0.000425684 5 6 -0.002329121 -0.000611937 0.000382236 6 1 0.000051127 0.000178650 0.000523831 7 1 0.000506132 0.000601958 -0.000119251 8 6 -0.000337017 0.000440811 -0.000270939 9 1 0.000416007 0.000675745 0.000550445 10 1 0.000537908 -0.000306420 -0.000145181 11 1 0.000268942 0.000868924 -0.000542914 12 6 -0.000976213 0.000015198 0.000389296 13 1 0.001057927 -0.000286664 -0.000678506 14 1 -0.000240076 0.000791383 0.000518110 15 1 -0.000206021 -0.000792652 0.000612980 16 7 0.003383114 -0.001650557 -0.000138770 17 8 -0.001664937 0.001139092 -0.000916165 18 1 0.000894137 -0.000488578 -0.000196890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383114 RMS 0.000865457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002574537 RMS 0.000657451 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 13 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00002 0.00230 0.00264 0.00285 0.00617 Eigenvalues --- 0.04718 0.04884 0.04952 0.05808 0.05854 Eigenvalues --- 0.05863 0.05891 0.05900 0.06002 0.06095 Eigenvalues --- 0.06265 0.10261 0.13428 0.14607 0.14745 Eigenvalues --- 0.14902 0.15979 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16022 0.16095 0.16321 0.18352 Eigenvalues --- 0.24562 0.26150 0.31192 0.31721 0.33887 Eigenvalues --- 0.33947 0.34353 0.34750 0.34764 0.34770 Eigenvalues --- 0.34824 0.34837 0.34876 0.35198 0.35239 Eigenvalues --- 0.36917 0.41006 0.54068 Eigenvalue 1 is 2.16D-05 Eigenvector: D19 D20 D21 D17 D16 1 -0.58062 -0.57745 -0.56836 -0.02731 -0.02176 D18 D11 D1 D4 D7 1 -0.02108 -0.01934 -0.01932 -0.01871 -0.01672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-8.84068963D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00555 0.99445 Iteration 1 RMS(Cart)= 0.03977571 RMS(Int)= 0.00112739 Iteration 2 RMS(Cart)= 0.00136316 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00062 0.00176 -0.00008 0.00168 2.06068 R2 2.05625 0.00105 0.00315 -0.00016 0.00299 2.05924 R3 2.05311 0.00119 0.00233 -0.00010 0.00223 2.05533 R4 2.85791 0.00026 -0.00003 0.00021 0.00018 2.85808 R5 2.07151 0.00052 0.00255 -0.00031 0.00224 2.07375 R6 2.07295 0.00044 0.00121 0.00013 0.00134 2.07429 R7 2.86602 0.00257 0.00810 -0.00010 0.00799 2.87401 R8 2.62224 0.00013 -0.00175 -0.00032 -0.00207 2.62017 R9 2.05829 0.00082 0.00242 -0.00010 0.00232 2.06061 R10 2.05761 0.00061 0.00187 -0.00008 0.00179 2.05939 R11 2.05833 0.00094 0.00236 -0.00015 0.00221 2.06054 R12 2.84203 0.00172 0.00426 -0.00036 0.00390 2.84593 R13 2.05634 0.00104 0.00305 -0.00016 0.00289 2.05923 R14 2.05864 0.00088 0.00214 -0.00005 0.00209 2.06072 R15 2.05273 0.00061 0.00270 -0.00016 0.00254 2.05527 R16 2.85542 0.00084 0.00230 -0.00058 0.00173 2.85715 R17 1.82996 -0.00104 -0.00168 0.00006 -0.00162 1.82834 A1 1.91918 0.00046 0.00219 0.00001 0.00220 1.92138 A2 1.92262 -0.00011 0.00107 -0.00024 0.00083 1.92345 A3 1.89850 -0.00037 -0.00199 -0.00001 -0.00200 1.89650 A4 1.93612 -0.00017 -0.00120 0.00008 -0.00112 1.93500 A5 1.89700 -0.00075 -0.00563 0.00015 -0.00548 1.89152 A6 1.88960 0.00093 0.00547 0.00001 0.00548 1.89508 A7 1.91868 0.00013 -0.00194 0.00016 -0.00178 1.91690 A8 1.86325 -0.00058 -0.00618 0.00113 -0.00504 1.85821 A9 1.98536 -0.00014 0.00014 0.00029 0.00043 1.98579 A10 1.85789 -0.00085 -0.00113 -0.00033 -0.00145 1.85644 A11 1.97978 -0.00067 0.00545 -0.00099 0.00446 1.98424 A12 1.84909 0.00213 0.00293 -0.00018 0.00276 1.85184 A13 1.91772 -0.00025 -0.00105 -0.00001 -0.00106 1.91666 A14 1.92646 -0.00055 -0.00234 0.00014 -0.00219 1.92427 A15 1.90231 0.00066 0.00318 -0.00014 0.00305 1.90536 A16 1.91784 -0.00024 -0.00117 0.00002 -0.00115 1.91669 A17 1.89625 -0.00015 -0.00122 0.00003 -0.00119 1.89506 A18 1.90283 0.00055 0.00268 -0.00005 0.00263 1.90547 A19 1.91798 0.00064 0.00330 -0.00040 0.00291 1.92089 A20 1.93631 -0.00008 -0.00138 0.00007 -0.00132 1.93499 A21 1.89735 -0.00128 -0.00592 0.00044 -0.00548 1.89188 A22 1.92397 -0.00027 -0.00018 0.00022 0.00004 1.92401 A23 1.89938 -0.00052 -0.00282 0.00026 -0.00256 1.89681 A24 1.88804 0.00149 0.00690 -0.00058 0.00633 1.89436 A25 1.91199 -0.00037 0.00115 -0.00054 0.00060 1.91259 A26 1.91329 0.00043 0.00268 -0.00034 0.00234 1.91562 A27 1.90990 -0.00008 0.00230 -0.00019 0.00212 1.91202 A28 1.89678 -0.00035 -0.00384 0.00016 -0.00368 1.89310 A29 1.91704 0.00051 -0.00362 0.00081 -0.00281 1.91423 A30 1.91478 -0.00015 0.00129 0.00010 0.00139 1.91617 A31 1.92935 -0.00002 -0.00104 -0.00009 -0.00113 1.92823 D1 1.04733 -0.00007 0.02072 -0.00259 0.01813 1.06546 D2 -1.03256 0.00031 0.02309 -0.00225 0.02084 -1.01171 D3 -3.13322 0.00028 0.01840 -0.00204 0.01636 -3.11686 D4 3.13670 -0.00017 0.01893 -0.00249 0.01644 -3.13004 D5 1.05682 0.00021 0.02130 -0.00214 0.01916 1.07597 D6 -1.04384 0.00018 0.01661 -0.00194 0.01467 -1.02917 D7 -1.04188 -0.00026 0.01740 -0.00230 0.01510 -1.02678 D8 -3.12177 0.00012 0.01977 -0.00196 0.01782 -3.10395 D9 1.06075 0.00009 0.01508 -0.00175 0.01334 1.07409 D10 -3.05568 -0.00011 -0.05821 -0.00185 -0.06006 -3.11574 D11 -0.96565 -0.00001 -0.05660 -0.00248 -0.05908 -1.02472 D12 1.12922 -0.00010 -0.05951 -0.00178 -0.06129 1.06792 D13 -1.00676 -0.00066 -0.06398 -0.00127 -0.06526 -1.07202 D14 1.08328 -0.00056 -0.06237 -0.00191 -0.06428 1.01900 D15 -3.10504 -0.00065 -0.06528 -0.00121 -0.06650 3.11165 D16 1.10574 -0.00077 -0.05671 -0.00268 -0.05939 1.04635 D17 -3.08741 -0.00067 -0.05509 -0.00332 -0.05841 3.13737 D18 -0.99255 -0.00077 -0.05800 -0.00262 -0.06062 -1.05317 D19 0.90890 -0.00035 0.18370 -0.06662 0.11708 1.02598 D20 -1.30125 0.00017 0.18152 -0.06622 0.11529 -1.18596 D21 2.95019 0.00023 0.17810 -0.06519 0.11292 3.06310 D22 3.13091 -0.00005 0.01148 -0.00001 0.01146 -3.14081 D23 1.04169 0.00034 0.01082 0.00075 0.01157 1.05326 D24 -1.05458 0.00003 0.01680 -0.00039 0.01640 -1.03818 D25 -1.06287 -0.00005 0.01135 -0.00009 0.01126 -1.05162 D26 3.13108 0.00034 0.01069 0.00067 0.01136 -3.14074 D27 1.03482 0.00003 0.01667 -0.00047 0.01619 1.05101 D28 1.02698 -0.00011 0.01077 -0.00008 0.01070 1.03768 D29 -1.06224 0.00028 0.01012 0.00069 0.01080 -1.05144 D30 3.12467 -0.00004 0.01609 -0.00046 0.01563 3.14031 D31 1.00597 0.00038 0.02069 -0.00055 0.02014 1.02611 D32 3.10552 0.00020 0.02128 -0.00082 0.02046 3.12598 D33 -1.09378 -0.00001 0.01515 -0.00007 0.01508 -1.07870 D34 3.09462 0.00010 0.01959 -0.00062 0.01897 3.11359 D35 -1.08902 -0.00008 0.02019 -0.00090 0.01929 -1.06973 D36 0.99487 -0.00029 0.01406 -0.00014 0.01391 1.00878 D37 -1.09814 0.00034 0.02176 -0.00054 0.02122 -1.07692 D38 1.00141 0.00016 0.02236 -0.00082 0.02154 1.02295 D39 3.08529 -0.00005 0.01623 -0.00007 0.01616 3.10145 Item Value Threshold Converged? Maximum Force 0.002575 0.000015 NO RMS Force 0.000657 0.000010 NO Maximum Displacement 0.248802 0.000060 NO RMS Displacement 0.039771 0.000040 NO Predicted change in Energy=-2.011987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418780 -0.876277 -1.235662 2 1 0 0.425862 -0.235100 -2.117682 3 1 0 1.325448 -1.479959 -1.204521 4 1 0 -0.467018 -1.507394 -1.237124 5 6 0 -0.879594 0.842152 -0.009425 6 1 0 -0.838448 1.472187 0.888131 7 1 0 -0.827037 1.470322 -0.908042 8 6 0 1.575127 0.921554 -0.000324 9 1 0 1.542084 1.546376 0.892723 10 1 0 2.482831 0.318495 0.004098 11 1 0 1.547998 1.542202 -0.896436 12 6 0 0.410424 -0.871036 1.234912 13 1 0 1.315617 -1.477253 1.211091 14 1 0 0.414939 -0.226546 2.114556 15 1 0 -0.477036 -1.499759 1.233718 16 7 0 0.385505 -0.001937 -0.002019 17 8 0 -1.938821 -0.052537 -0.016337 18 1 0 -2.780894 0.419296 0.049762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090467 0.000000 3 H 1.089702 1.786839 0.000000 4 H 1.087634 1.786435 1.792972 0.000000 5 C 2.478393 2.703597 3.417991 2.682877 0.000000 6 H 3.406817 3.680791 4.216255 3.678664 1.097380 7 H 2.676924 2.437509 3.664048 3.017399 1.097667 8 C 2.468885 2.672427 2.698091 3.405851 2.456022 9 H 3.414833 3.671805 3.688370 4.230633 2.678493 10 H 2.687897 3.006583 2.456569 3.684577 3.402984 11 H 2.690585 2.430932 3.045965 3.671020 2.677697 12 C 2.470594 3.412410 2.675610 2.699226 2.479422 13 H 2.674339 3.662695 2.415633 3.028606 3.418808 14 H 3.412643 4.232261 3.662833 3.694886 2.707254 15 H 2.699825 3.694113 3.032219 2.470875 2.681791 16 N 1.512433 2.128855 2.124630 2.125719 1.520860 17 O 2.779134 3.168708 3.755631 2.402735 1.386535 18 H 3.683577 3.925473 4.694938 3.274482 1.948654 6 7 8 9 10 6 H 0.000000 7 H 1.796210 0.000000 8 C 2.630189 2.625927 0.000000 9 H 2.381693 2.976789 1.090426 0.000000 10 H 3.625385 3.621316 1.089783 1.783915 0.000000 11 H 2.980723 2.376151 1.090393 1.789174 1.783910 12 C 2.677804 3.406687 2.468951 2.691027 2.687891 13 H 3.666538 4.215434 2.699842 3.048767 2.458441 14 H 2.441473 3.682114 2.671496 2.430347 3.004544 15 H 3.013721 3.678453 3.405436 3.670431 3.684946 16 N 2.112693 2.111559 1.506001 2.129674 2.121671 17 O 2.086544 2.085737 3.646497 3.936955 4.437239 18 H 2.363163 2.416527 4.385168 4.546321 5.264889 11 12 13 14 15 11 H 0.000000 12 C 3.414738 0.000000 13 H 3.689550 1.089698 0.000000 14 H 3.671290 1.090487 1.786544 0.000000 15 H 4.229876 1.087603 1.792937 1.786776 0.000000 16 N 2.129726 1.511937 2.124453 2.128663 2.124734 17 O 3.933913 2.784694 3.758692 3.179807 2.407053 18 H 4.571161 3.640611 4.661222 3.859253 3.223707 16 17 18 16 N 0.000000 17 O 2.324921 0.000000 18 H 3.194715 0.967514 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 0.417082 -0.929129 -1.193529 2 1 0 0.422780 -0.326903 -2.102599 3 1 0 1.323879 -1.530817 -1.137506 4 1 0 -0.468628 -1.559781 -1.166249 5 6 0 -0.879735 0.840885 -0.041249 6 1 0 -0.837362 1.509348 0.828006 7 1 0 -0.828585 1.429398 -0.966402 8 6 0 1.574986 0.920797 -0.039221 9 1 0 1.543164 1.583851 0.825866 10 1 0 2.482780 0.318570 -0.009921 11 1 0 1.546454 1.501898 -0.961427 12 6 0 0.412348 -0.816487 1.274492 13 1 0 1.317591 -1.423096 1.275716 14 1 0 0.418062 -0.134363 2.125278 15 1 0 -0.475024 -1.444736 1.301938 16 7 0 0.385493 -0.001986 0.000984 17 8 0 -1.938845 -0.053340 -0.007701 18 1 0 -2.780887 0.420855 0.039062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741010 2.7362682 2.7263973 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 286.0457559742 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)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.014365 -0.011731 0.000197 Ang= -2.13 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) = -289.393223292 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000072732 0.000050963 -0.000025399 2 1 -0.000005337 0.000025873 -0.000016138 3 1 0.000040719 -0.000037297 0.000036085 4 1 -0.000040968 -0.000051485 -0.000019421 5 6 -0.000059118 -0.000025382 0.000041109 6 1 0.000036187 0.000020146 0.000008311 7 1 0.000069643 -0.000005877 -0.000020632 8 6 0.000025639 0.000022618 0.000000154 9 1 0.000013544 0.000041191 0.000026645 10 1 0.000030543 -0.000008617 -0.000005482 11 1 0.000007640 0.000046946 -0.000028225 12 6 -0.000068621 0.000007088 0.000043258 13 1 0.000048087 -0.000026490 -0.000043714 14 1 -0.000009236 0.000037089 0.000021791 15 1 -0.000017091 -0.000040247 0.000036016 16 7 0.000173036 -0.000020786 0.000005435 17 8 -0.000211707 0.000022493 -0.000117450 18 1 0.000039772 -0.000058227 0.000057658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211707 RMS 0.000053376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158809 RMS 0.000041911 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 13 12 14 15 16 DE= -2.01D-04 DEPred=-2.01D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.5227D-01 8.5769D-01 Trust test= 9.98D-01 RLast= 2.86D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- -0.00052 0.00230 0.00261 0.00285 0.00601 Eigenvalues --- 0.04664 0.04883 0.04935 0.05788 0.05842 Eigenvalues --- 0.05878 0.05887 0.05888 0.05996 0.06099 Eigenvalues --- 0.06223 0.10095 0.13436 0.14483 0.14653 Eigenvalues --- 0.14913 0.15927 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16093 0.16288 0.18389 Eigenvalues --- 0.24214 0.26092 0.31164 0.31614 0.33868 Eigenvalues --- 0.33947 0.34364 0.34741 0.34761 0.34764 Eigenvalues --- 0.34807 0.34837 0.34869 0.35192 0.35199 Eigenvalues --- 0.36329 0.40327 0.53973 Use linear search instead of GDIIS. RFO step: Lambda=-5.26368267D-04 EMin=-5.17114646D-04 I= 1 Eig= -5.17D-04 Dot1= -4.18D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.18D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.89D-07. Quartic linear search produced a step of 0.00243. Iteration 1 RMS(Cart)= 0.02700243 RMS(Int)= 0.02728879 Iteration 2 RMS(Cart)= 0.02386140 RMS(Int)= 0.00173371 Iteration 3 RMS(Cart)= 0.00171081 RMS(Int)= 0.00000457 Iteration 4 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000297 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 0.00003 0.00000 0.00004 0.00005 2.06073 R2 2.05924 0.00006 0.00001 0.00028 0.00028 2.05952 R3 2.05533 0.00006 0.00001 0.00045 0.00046 2.05579 R4 2.85808 0.00003 0.00000 0.00181 0.00181 2.85990 R5 2.07375 0.00002 0.00001 -0.00118 -0.00118 2.07257 R6 2.07429 0.00002 0.00000 0.00112 0.00112 2.07541 R7 2.87401 0.00008 0.00002 0.00122 0.00124 2.87525 R8 2.62017 0.00015 -0.00001 0.00061 0.00060 2.62077 R9 2.06061 0.00004 0.00001 0.00036 0.00036 2.06097 R10 2.05939 0.00003 0.00000 0.00019 0.00019 2.05958 R11 2.06054 0.00005 0.00001 0.00008 0.00008 2.06063 R12 2.84593 0.00012 0.00001 0.00052 0.00053 2.84646 R13 2.05923 0.00006 0.00001 0.00023 0.00024 2.05947 R14 2.06072 0.00004 0.00001 0.00035 0.00036 2.06108 R15 2.05527 0.00004 0.00001 0.00007 0.00008 2.05535 R16 2.85715 0.00006 0.00000 -0.00185 -0.00184 2.85530 R17 1.82834 -0.00006 0.00000 -0.00029 -0.00029 1.82804 A1 1.92138 0.00003 0.00001 0.00124 0.00125 1.92263 A2 1.92345 -0.00001 0.00000 -0.00109 -0.00109 1.92236 A3 1.89650 -0.00001 0.00000 -0.00050 -0.00051 1.89600 A4 1.93500 -0.00001 0.00000 -0.00021 -0.00021 1.93479 A5 1.89152 -0.00004 -0.00001 -0.00125 -0.00127 1.89026 A6 1.89508 0.00005 0.00001 0.00181 0.00182 1.89691 A7 1.91690 0.00002 0.00000 0.00005 0.00006 1.91695 A8 1.85821 -0.00008 -0.00001 0.00251 0.00249 1.86070 A9 1.98579 0.00000 0.00000 0.00414 0.00413 1.98992 A10 1.85644 -0.00009 0.00000 -0.00579 -0.00580 1.85065 A11 1.98424 -0.00002 0.00001 -0.00337 -0.00336 1.98088 A12 1.85184 0.00016 0.00001 0.00221 0.00220 1.85405 A13 1.91666 -0.00001 0.00000 -0.00026 -0.00026 1.91640 A14 1.92427 -0.00003 -0.00001 -0.00041 -0.00041 1.92386 A15 1.90536 0.00003 0.00001 0.00002 0.00002 1.90538 A16 1.91669 -0.00001 0.00000 -0.00018 -0.00018 1.91651 A17 1.89506 0.00001 0.00000 0.00057 0.00056 1.89562 A18 1.90547 0.00002 0.00001 0.00028 0.00029 1.90575 A19 1.92089 0.00004 0.00001 -0.00093 -0.00092 1.91997 A20 1.93499 -0.00001 0.00000 -0.00023 -0.00023 1.93476 A21 1.89188 -0.00007 -0.00001 0.00007 0.00006 1.89193 A22 1.92401 -0.00002 0.00000 0.00124 0.00124 1.92525 A23 1.89681 -0.00003 -0.00001 0.00048 0.00048 1.89729 A24 1.89436 0.00008 0.00002 -0.00063 -0.00062 1.89375 A25 1.91259 -0.00003 0.00000 -0.00484 -0.00484 1.90775 A26 1.91562 0.00002 0.00001 -0.00043 -0.00042 1.91520 A27 1.91202 0.00001 0.00001 0.00048 0.00049 1.91250 A28 1.89310 0.00000 -0.00001 0.00006 0.00005 1.89315 A29 1.91423 0.00001 -0.00001 0.00299 0.00299 1.91722 A30 1.91617 -0.00001 0.00000 0.00171 0.00171 1.91788 A31 1.92823 0.00005 0.00000 0.00148 0.00148 1.92970 D1 1.06546 0.00000 0.00004 -0.00515 -0.00511 1.06035 D2 -1.01171 0.00001 0.00005 -0.00203 -0.00198 -1.01370 D3 -3.11686 0.00000 0.00004 -0.00418 -0.00414 -3.12099 D4 -3.13004 0.00000 0.00004 -0.00467 -0.00463 -3.13467 D5 1.07597 0.00001 0.00005 -0.00155 -0.00150 1.07447 D6 -1.02917 0.00000 0.00004 -0.00370 -0.00366 -1.03283 D7 -1.02678 -0.00001 0.00004 -0.00461 -0.00457 -1.03135 D8 -3.10395 0.00000 0.00004 -0.00148 -0.00144 -3.10540 D9 1.07409 -0.00001 0.00003 -0.00363 -0.00360 1.07049 D10 -3.11574 0.00002 -0.00015 -0.01654 -0.01669 -3.13243 D11 -1.02472 0.00002 -0.00014 -0.01987 -0.02001 -1.04473 D12 1.06792 0.00002 -0.00015 -0.01598 -0.01613 1.05180 D13 -1.07202 -0.00003 -0.00016 -0.01807 -0.01823 -1.09025 D14 1.01900 -0.00003 -0.00016 -0.02139 -0.02155 0.99745 D15 3.11165 -0.00004 -0.00016 -0.01750 -0.01766 3.09398 D16 1.04635 -0.00003 -0.00014 -0.02383 -0.02398 1.02237 D17 3.13737 -0.00002 -0.00014 -0.02716 -0.02730 3.11007 D18 -1.05317 -0.00003 -0.00015 -0.02327 -0.02342 -1.07659 D19 1.02598 -0.00003 0.00028 -0.34597 -0.34569 0.68029 D20 -1.18596 -0.00005 0.00028 -0.34672 -0.34643 -1.53239 D21 3.06310 -0.00002 0.00027 -0.33923 -0.33895 2.72415 D22 -3.14081 -0.00002 0.00003 0.00028 0.00031 -3.14050 D23 1.05326 0.00001 0.00003 0.00637 0.00640 1.05966 D24 -1.03818 0.00000 0.00004 0.00168 0.00172 -1.03646 D25 -1.05162 -0.00001 0.00003 0.00032 0.00034 -1.05127 D26 -3.14074 0.00002 0.00003 0.00641 0.00644 -3.13430 D27 1.05101 0.00001 0.00004 0.00172 0.00176 1.05277 D28 1.03768 -0.00001 0.00003 0.00060 0.00062 1.03830 D29 -1.05144 0.00002 0.00003 0.00669 0.00672 -1.04472 D30 3.14031 0.00001 0.00004 0.00200 0.00204 -3.14084 D31 1.02611 0.00002 0.00005 -0.00739 -0.00734 1.01877 D32 3.12598 -0.00001 0.00005 -0.01119 -0.01114 3.11485 D33 -1.07870 -0.00001 0.00004 -0.00824 -0.00820 -1.08690 D34 3.11359 0.00001 0.00005 -0.00819 -0.00814 3.10545 D35 -1.06973 -0.00002 0.00005 -0.01199 -0.01194 -1.08167 D36 1.00878 -0.00002 0.00003 -0.00903 -0.00900 0.99978 D37 -1.07692 0.00002 0.00005 -0.00679 -0.00674 -1.08366 D38 1.02295 0.00000 0.00005 -0.01058 -0.01053 1.01242 D39 3.10145 -0.00001 0.00004 -0.00763 -0.00759 3.09386 Item Value Threshold Converged? Maximum Force 0.000159 0.000015 NO RMS Force 0.000042 0.000010 NO Maximum Displacement 0.378544 0.000060 NO RMS Displacement 0.049162 0.000040 NO Predicted change in Energy=-1.349644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429331 -0.877311 -1.241863 2 1 0 0.445837 -0.237832 -2.125018 3 1 0 1.335440 -1.481355 -1.198547 4 1 0 -0.456696 -1.508429 -1.252822 5 6 0 -0.879226 0.848049 -0.042375 6 1 0 -0.862437 1.470499 0.860480 7 1 0 -0.795646 1.483178 -0.934454 8 6 0 1.576095 0.921326 0.002498 9 1 0 1.534923 1.548472 0.893810 10 1 0 2.482607 0.316484 0.018182 11 1 0 1.560356 1.540296 -0.895100 12 6 0 0.389811 -0.864502 1.228796 13 1 0 1.289111 -1.479942 1.214379 14 1 0 0.394257 -0.217817 2.107064 15 1 0 -0.503802 -1.484475 1.221025 16 7 0 0.384028 0.000614 -0.009972 17 8 0 -1.941667 -0.041804 -0.094744 18 1 0 -2.746555 0.369335 0.250079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090491 0.000000 3 H 1.089852 1.787762 0.000000 4 H 1.087876 1.785975 1.793162 0.000000 5 C 2.475472 2.696726 3.415787 2.682667 0.000000 6 H 3.405984 3.680105 4.217072 3.674872 1.096756 7 H 2.677121 2.433228 3.660564 3.027533 1.098262 8 C 2.469534 2.673472 2.696905 3.407606 2.456824 9 H 3.415824 3.672916 3.687493 4.233110 2.682378 10 H 2.688643 3.008157 2.455330 3.685819 3.404138 11 H 2.691522 2.432404 3.045167 3.673035 2.675426 12 C 2.471008 3.412319 2.677072 2.699934 2.481766 13 H 2.671238 3.661355 2.413371 3.022538 3.420623 14 H 3.413426 4.232444 3.661887 3.698464 2.716233 15 H 2.702814 3.694853 3.039268 2.474412 2.679140 16 N 1.513393 2.129341 2.124647 2.128075 1.521515 17 O 2.763257 3.140162 3.745680 2.386896 1.386853 18 H 3.723745 4.025060 4.710229 3.320869 1.949773 6 7 8 9 10 6 H 0.000000 7 H 1.796221 0.000000 8 C 2.642756 2.611266 0.000000 9 H 2.398859 2.962830 1.090617 0.000000 10 H 3.637381 3.607719 1.089883 1.783991 0.000000 11 H 2.992801 2.357022 1.090437 1.789110 1.783914 12 C 2.675072 3.405372 2.469870 2.691828 2.690745 13 H 3.668720 4.212336 2.705015 3.055238 2.466266 14 H 2.446152 3.682402 2.669005 2.427525 3.001685 15 H 2.998413 3.679433 3.405680 3.669092 3.689028 16 N 2.114693 2.108149 1.506283 2.130081 2.122405 17 O 2.089079 2.084238 3.648523 3.948784 4.440194 18 H 2.266065 2.539648 4.364779 4.487294 5.234569 11 12 13 14 15 11 H 0.000000 12 C 3.415284 0.000000 13 H 3.693957 1.089824 0.000000 14 H 3.669297 1.090677 1.786228 0.000000 15 H 4.229418 1.087645 1.792931 1.787736 0.000000 16 N 2.130216 1.510962 2.123737 2.128300 2.123461 17 O 3.925274 2.804350 3.770938 3.214884 2.424871 18 H 4.607827 3.509563 4.542720 3.695652 3.067456 16 17 18 16 N 0.000000 17 O 2.327626 0.000000 18 H 3.162931 0.967359 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 0.413798 -1.162046 -0.966171 2 1 0 0.420358 -0.765811 -1.982106 3 1 0 1.319304 -1.740103 -0.782630 4 1 0 -0.473417 -1.771230 -0.807369 5 6 0 -0.876537 0.816243 -0.224979 6 1 0 -0.847315 1.646009 0.491617 7 1 0 -0.803028 1.205693 -1.249236 8 6 0 1.579280 0.886475 -0.228737 9 1 0 1.550409 1.718160 0.476184 10 1 0 2.484841 0.300681 -0.071737 11 1 0 1.553380 1.259382 -1.253102 12 6 0 0.405304 -0.526938 1.421809 13 1 0 1.303257 -1.130537 1.552436 14 1 0 0.421919 0.320145 2.108649 15 1 0 -0.489437 -1.124497 1.580976 16 7 0 0.385516 -0.001843 0.005162 17 8 0 -1.941131 -0.052897 -0.038980 18 1 0 -2.740898 0.435785 0.200493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5707176 2.7355875 2.7283591 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 286.0312385555 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994355 0.106083 0.000827 0.001765 Ang= 12.18 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) = -289.393343058 A.U. after 12 cycles NFock= 12 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 0.000205211 0.000137418 0.000231396 2 1 0.000056231 -0.000012175 -0.000003894 3 1 -0.000050716 -0.000015553 -0.000090521 4 1 0.000039465 0.000024635 0.000132948 5 6 -0.000787245 -0.000722968 0.000204377 6 1 -0.000294299 -0.000148263 -0.000357492 7 1 -0.000477264 -0.000502657 0.000254342 8 6 0.000086854 -0.000278863 0.000101033 9 1 0.000000139 0.000001040 -0.000020809 10 1 0.000021039 0.000055972 -0.000008966 11 1 -0.000015045 -0.000012589 -0.000010247 12 6 0.000215203 0.000222194 -0.000185858 13 1 -0.000100319 -0.000074264 0.000100786 14 1 0.000050300 0.000010699 -0.000000981 15 1 0.000020082 -0.000067461 -0.000124311 16 7 0.001777609 -0.000182060 -0.000038914 17 8 -0.000966215 0.002006680 -0.000307159 18 1 0.000218969 -0.000441784 0.000124270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006680 RMS 0.000449307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577864 RMS 0.000418080 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00063 0.00228 0.00260 0.00285 0.00588 Eigenvalues --- 0.04627 0.04817 0.04940 0.05787 0.05813 Eigenvalues --- 0.05866 0.05874 0.05882 0.05957 0.06026 Eigenvalues --- 0.06184 0.10127 0.13376 0.14395 0.14576 Eigenvalues --- 0.14805 0.15816 0.15986 0.15999 0.16000 Eigenvalues --- 0.16001 0.16018 0.16092 0.16233 0.18494 Eigenvalues --- 0.21096 0.24696 0.29925 0.31271 0.31738 Eigenvalues --- 0.33943 0.33984 0.34741 0.34754 0.34764 Eigenvalues --- 0.34816 0.34837 0.34878 0.35059 0.35213 Eigenvalues --- 0.35505 0.40053 0.53876 RFO step: Lambda=-8.84295851D-04 EMin=-6.29706531D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02576273 RMS(Int)= 0.03915553 Iteration 2 RMS(Cart)= 0.03259234 RMS(Int)= 0.00376460 Iteration 3 RMS(Cart)= 0.00338629 RMS(Int)= 0.00005935 Iteration 4 RMS(Cart)= 0.00003319 RMS(Int)= 0.00004720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 0.00000 0.00000 0.00054 0.00054 2.06127 R2 2.05952 -0.00004 0.00000 0.00063 0.00063 2.06015 R3 2.05579 -0.00005 0.00000 0.00117 0.00117 2.05696 R4 2.85990 -0.00029 0.00000 -0.00416 -0.00416 2.85573 R5 2.07257 -0.00038 0.00000 -0.00429 -0.00429 2.06828 R6 2.07541 -0.00053 0.00000 -0.00303 -0.00303 2.07239 R7 2.87525 0.00202 0.00000 0.02388 0.02388 2.89913 R8 2.62077 -0.00043 0.00000 -0.01039 -0.01039 2.61038 R9 2.06097 -0.00002 0.00000 0.00065 0.00065 2.06162 R10 2.05958 -0.00001 0.00000 0.00072 0.00072 2.06030 R11 2.06063 0.00000 0.00000 0.00059 0.00059 2.06122 R12 2.84646 -0.00007 0.00000 -0.00149 -0.00149 2.84497 R13 2.05947 -0.00004 0.00000 0.00050 0.00050 2.05996 R14 2.06108 0.00001 0.00000 0.00108 0.00108 2.06217 R15 2.05535 0.00002 0.00000 0.00111 0.00111 2.05646 R16 2.85530 -0.00022 0.00000 -0.00771 -0.00771 2.84760 R17 1.82804 -0.00033 0.00000 -0.00322 -0.00322 1.82483 A1 1.92263 -0.00008 0.00000 0.00027 0.00027 1.92290 A2 1.92236 0.00009 0.00000 -0.00017 -0.00017 1.92219 A3 1.89600 0.00003 0.00000 0.00173 0.00173 1.89773 A4 1.93479 -0.00001 0.00000 -0.00199 -0.00199 1.93280 A5 1.89026 0.00016 0.00000 0.00268 0.00268 1.89294 A6 1.89691 -0.00019 0.00000 -0.00244 -0.00244 1.89447 A7 1.91695 0.00022 0.00000 -0.00271 -0.00278 1.91417 A8 1.86070 -0.00048 0.00000 -0.00156 -0.00174 1.85896 A9 1.98992 -0.00080 0.00000 0.00108 0.00083 1.99075 A10 1.85065 -0.00030 0.00000 -0.01028 -0.01015 1.84050 A11 1.98088 -0.00106 0.00000 -0.01921 -0.01914 1.96174 A12 1.85405 0.00258 0.00000 0.03439 0.03434 1.88839 A13 1.91640 -0.00003 0.00000 -0.00129 -0.00129 1.91510 A14 1.92386 0.00001 0.00000 -0.00165 -0.00165 1.92221 A15 1.90538 0.00000 0.00000 0.00138 0.00138 1.90677 A16 1.91651 -0.00002 0.00000 -0.00181 -0.00181 1.91470 A17 1.89562 0.00009 0.00000 0.00314 0.00314 1.89877 A18 1.90575 -0.00005 0.00000 0.00033 0.00033 1.90608 A19 1.91997 -0.00007 0.00000 -0.00161 -0.00162 1.91835 A20 1.93476 -0.00009 0.00000 -0.00398 -0.00398 1.93078 A21 1.89193 0.00022 0.00000 0.00480 0.00479 1.89673 A22 1.92525 0.00009 0.00000 0.00273 0.00274 1.92798 A23 1.89729 -0.00001 0.00000 0.00238 0.00237 1.89966 A24 1.89375 -0.00015 0.00000 -0.00419 -0.00418 1.88956 A25 1.90775 0.00006 0.00000 -0.00735 -0.00735 1.90041 A26 1.91520 -0.00006 0.00000 0.00161 0.00161 1.91681 A27 1.91250 -0.00001 0.00000 -0.00103 -0.00104 1.91146 A28 1.89315 0.00008 0.00000 0.00381 0.00381 1.89695 A29 1.91722 -0.00003 0.00000 -0.00003 -0.00005 1.91717 A30 1.91788 -0.00003 0.00000 0.00298 0.00297 1.92086 A31 1.92970 0.00044 0.00000 0.01157 0.01157 1.94127 D1 1.06035 0.00003 0.00000 -0.00231 -0.00231 1.05803 D2 -1.01370 -0.00007 0.00000 -0.00348 -0.00348 -1.01718 D3 -3.12099 0.00002 0.00000 -0.00751 -0.00751 -3.12851 D4 -3.13467 0.00005 0.00000 0.00056 0.00056 -3.13411 D5 1.07447 -0.00005 0.00000 -0.00062 -0.00061 1.07386 D6 -1.03283 0.00004 0.00000 -0.00465 -0.00464 -1.03747 D7 -1.03135 0.00002 0.00000 -0.00169 -0.00169 -1.03305 D8 -3.10540 -0.00008 0.00000 -0.00287 -0.00287 -3.10826 D9 1.07049 0.00001 0.00000 -0.00690 -0.00689 1.06360 D10 -3.13243 0.00011 0.00000 -0.02387 -0.02382 3.12693 D11 -1.04473 0.00012 0.00000 -0.02396 -0.02391 -1.06865 D12 1.05180 0.00011 0.00000 -0.01802 -0.01797 1.03382 D13 -1.09025 -0.00001 0.00000 -0.03266 -0.03263 -1.12288 D14 0.99745 0.00000 0.00000 -0.03274 -0.03272 0.96472 D15 3.09398 -0.00001 0.00000 -0.02680 -0.02678 3.06720 D16 1.02237 -0.00007 0.00000 -0.04265 -0.04271 0.97966 D17 3.11007 -0.00006 0.00000 -0.04273 -0.04280 3.06726 D18 -1.07659 -0.00007 0.00000 -0.03679 -0.03686 -1.11345 D19 0.68029 -0.00083 0.00000 -0.42203 -0.42206 0.25822 D20 -1.53239 0.00049 0.00000 -0.40226 -0.40239 -1.93479 D21 2.72415 -0.00019 0.00000 -0.40101 -0.40085 2.32329 D22 -3.14050 0.00004 0.00000 0.00257 0.00257 -3.13793 D23 1.05966 -0.00005 0.00000 0.00826 0.00826 1.06791 D24 -1.03646 -0.00004 0.00000 0.00418 0.00418 -1.03228 D25 -1.05127 0.00006 0.00000 0.00368 0.00368 -1.04759 D26 -3.13430 -0.00002 0.00000 0.00937 0.00937 -3.12493 D27 1.05277 -0.00002 0.00000 0.00530 0.00529 1.05806 D28 1.03830 0.00006 0.00000 0.00354 0.00354 1.04185 D29 -1.04472 -0.00003 0.00000 0.00923 0.00923 -1.03549 D30 -3.14084 -0.00002 0.00000 0.00516 0.00516 -3.13568 D31 1.01877 -0.00008 0.00000 0.00897 0.00897 1.02774 D32 3.11485 -0.00004 0.00000 -0.00073 -0.00073 3.11411 D33 -1.08690 0.00003 0.00000 0.00577 0.00577 -1.08113 D34 3.10545 -0.00004 0.00000 0.01118 0.01118 3.11663 D35 -1.08167 0.00001 0.00000 0.00148 0.00148 -1.08019 D36 0.99978 0.00007 0.00000 0.00798 0.00798 1.00776 D37 -1.08366 -0.00002 0.00000 0.01341 0.01341 -1.07024 D38 1.01242 0.00002 0.00000 0.00371 0.00371 1.01613 D39 3.09386 0.00009 0.00000 0.01021 0.01021 3.10407 Item Value Threshold Converged? Maximum Force 0.002578 0.000015 NO RMS Force 0.000418 0.000010 NO Maximum Displacement 0.344603 0.000060 NO RMS Displacement 0.054537 0.000040 NO Predicted change in Energy=-5.279295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434723 -0.877858 -1.242236 2 1 0 0.458628 -0.243783 -2.129462 3 1 0 1.336460 -1.488479 -1.192106 4 1 0 -0.455128 -1.504643 -1.253526 5 6 0 -0.886014 0.860922 -0.071585 6 1 0 -0.890054 1.470696 0.837294 7 1 0 -0.765108 1.507229 -0.949271 8 6 0 1.582040 0.918069 0.003444 9 1 0 1.539146 1.547649 0.893382 10 1 0 2.487284 0.310845 0.025513 11 1 0 1.576042 1.536787 -0.894823 12 6 0 0.370617 -0.854320 1.221785 13 1 0 1.267318 -1.474146 1.227531 14 1 0 0.360921 -0.206536 2.099914 15 1 0 -0.523579 -1.474005 1.196208 16 7 0 0.385616 0.004457 -0.016348 17 8 0 -1.971542 0.014455 -0.186728 18 1 0 -2.671602 0.257449 0.432435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090776 0.000000 3 H 1.090184 1.788434 0.000000 4 H 1.088495 1.786611 1.792714 0.000000 5 C 2.477525 2.695049 3.422666 2.679280 0.000000 6 H 3.405171 3.682393 4.222860 3.662421 1.094487 7 H 2.685902 2.440578 3.667401 3.043030 1.096661 8 C 2.468483 2.676050 2.698355 3.405812 2.469855 9 H 3.415216 3.676184 3.688958 4.231173 2.698917 10 H 2.689463 3.011142 2.458568 3.686424 3.419233 11 H 2.693291 2.437904 3.049264 3.674862 2.682580 12 C 2.464967 3.407544 2.676168 2.689226 2.488772 13 H 2.673672 3.665675 2.420666 3.020495 3.431775 14 H 3.409705 4.230668 3.665030 3.687354 2.722080 15 H 2.686958 3.679437 3.027209 2.450882 2.681519 16 N 1.511189 2.128897 2.124939 2.124815 1.534153 17 O 2.774966 3.121959 3.769944 2.396920 1.381353 18 H 3.707115 4.075890 4.663899 3.295480 1.951035 6 7 8 9 10 6 H 0.000000 7 H 1.791302 0.000000 8 C 2.666824 2.600747 0.000000 9 H 2.431065 2.950693 1.090963 0.000000 10 H 3.662057 3.599944 1.090264 1.783774 0.000000 11 H 3.014337 2.341970 1.090748 1.788618 1.783343 12 C 2.672607 3.402980 2.468453 2.691239 2.696100 13 H 3.671325 4.214003 2.705573 3.052342 2.473733 14 H 2.443820 3.674570 2.674145 2.433331 3.015335 15 H 2.989045 3.680921 3.402695 3.671094 3.690734 16 N 2.122710 2.110175 1.505493 2.130653 2.124297 17 O 2.082997 2.065268 3.671597 3.980232 4.473704 18 H 2.193123 2.665667 4.325958 4.428033 5.175185 11 12 13 14 15 11 H 0.000000 12 C 3.413278 0.000000 13 H 3.696675 1.090086 0.000000 14 H 3.672076 1.091251 1.785901 0.000000 15 H 4.224415 1.088232 1.791170 1.790392 0.000000 16 N 2.129992 1.506883 2.123887 2.126897 2.117257 17 O 3.924824 2.867819 3.834876 3.273828 2.494919 18 H 4.630420 3.333797 4.375578 3.491699 2.862741 16 17 18 16 N 0.000000 17 O 2.363329 0.000000 18 H 3.100321 0.965656 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 0.411534 -1.273779 -0.807024 2 1 0 0.400265 -1.011478 -1.865733 3 1 0 1.320677 -1.824979 -0.565904 4 1 0 -0.471698 -1.858545 -0.556481 5 6 0 -0.888652 0.777107 -0.315589 6 1 0 -0.869678 1.678990 0.304210 7 1 0 -0.802794 1.054073 -1.373220 8 6 0 1.579816 0.852239 -0.350325 9 1 0 1.559143 1.765639 0.245890 10 1 0 2.491524 0.293844 -0.136645 11 1 0 1.538464 1.096262 -1.412622 12 6 0 0.426682 -0.343427 1.475579 13 1 0 1.329455 -0.919533 1.679027 14 1 0 0.438620 0.582466 2.052994 15 1 0 -0.461426 -0.926850 1.710381 16 7 0 0.392875 -0.001587 0.008372 17 8 0 -1.968529 -0.049705 -0.073963 18 1 0 -2.650729 0.406023 0.435356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732784 2.7075320 2.7025865 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 285.5355571837 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998061 0.062117 -0.003791 -0.001048 Ang= 7.14 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) = -289.393867380 A.U. after 13 cycles NFock= 13 Conv=0.17D-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 0.000117117 -0.000395036 -0.000232581 2 1 0.000068496 -0.000140148 0.000120755 3 1 -0.000114438 0.000150043 -0.000057398 4 1 0.000216806 0.000227022 -0.000183164 5 6 -0.000382509 0.001449541 0.000410680 6 1 0.000284767 0.000160836 0.000046161 7 1 -0.000427998 -0.001039118 -0.000241333 8 6 -0.000119595 0.000387097 0.000178205 9 1 -0.000130733 -0.000074417 -0.000089994 10 1 -0.000296709 -0.000068087 0.000029704 11 1 -0.000092068 -0.000141504 0.000105572 12 6 -0.000177178 0.000263123 0.000114124 13 1 -0.000328400 -0.000145361 0.000080777 14 1 0.000085965 -0.000224089 -0.000136633 15 1 0.000029214 -0.000276590 0.000238730 16 7 0.001034693 -0.000240455 -0.000096506 17 8 0.000058225 0.000445157 -0.001387829 18 1 0.000174345 -0.000338013 0.001100731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449541 RMS 0.000424295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806636 RMS 0.000256374 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -5.24D-04 DEPred=-5.28D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.17D-01 DXNew= 4.2426D-01 2.1507D+00 Trust test= 9.93D-01 RLast= 7.17D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- -0.00239 0.00142 0.00229 0.00284 0.00337 Eigenvalues --- 0.04468 0.04616 0.04942 0.05532 0.05781 Eigenvalues --- 0.05821 0.05859 0.05867 0.05887 0.06022 Eigenvalues --- 0.06103 0.10131 0.12651 0.13862 0.14567 Eigenvalues --- 0.14906 0.15614 0.15985 0.15998 0.16000 Eigenvalues --- 0.16001 0.16018 0.16080 0.16235 0.18293 Eigenvalues --- 0.21586 0.24553 0.30204 0.31255 0.31973 Eigenvalues --- 0.33884 0.34015 0.34743 0.34754 0.34765 Eigenvalues --- 0.34819 0.34837 0.34887 0.35040 0.35219 Eigenvalues --- 0.35636 0.40008 0.53733 Use linear search instead of GDIIS. RFO step: Lambda=-2.98856660D-03 EMin=-2.38781734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09685225 RMS(Int)= 0.05316299 Iteration 2 RMS(Cart)= 0.03576121 RMS(Int)= 0.01610811 Iteration 3 RMS(Cart)= 0.01570431 RMS(Int)= 0.00068691 Iteration 4 RMS(Cart)= 0.00062831 RMS(Int)= 0.00016595 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00016595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06127 -0.00018 0.00000 -0.00461 -0.00461 2.05666 R2 2.06015 -0.00018 0.00000 -0.00406 -0.00406 2.05608 R3 2.05696 -0.00031 0.00000 -0.00454 -0.00454 2.05241 R4 2.85573 0.00039 0.00000 0.01835 0.01835 2.87408 R5 2.06828 0.00013 0.00000 0.00522 0.00522 2.07350 R6 2.07239 -0.00047 0.00000 -0.00184 -0.00184 2.07054 R7 2.89913 0.00062 0.00000 -0.01893 -0.01893 2.88020 R8 2.61038 -0.00022 0.00000 0.01485 0.01485 2.62523 R9 2.06162 -0.00011 0.00000 -0.00279 -0.00279 2.05883 R10 2.06030 -0.00021 0.00000 -0.00470 -0.00470 2.05560 R11 2.06122 -0.00017 0.00000 -0.00354 -0.00354 2.05768 R12 2.84497 -0.00044 0.00000 -0.00582 -0.00582 2.83915 R13 2.05996 -0.00019 0.00000 -0.00385 -0.00385 2.05612 R14 2.06217 -0.00024 0.00000 -0.00542 -0.00542 2.05674 R15 2.05646 0.00013 0.00000 -0.00097 -0.00097 2.05549 R16 2.84760 0.00047 0.00000 0.01747 0.01747 2.86507 R17 1.82483 0.00049 0.00000 0.01024 0.01024 1.83507 A1 1.92290 -0.00007 0.00000 -0.00367 -0.00370 1.91919 A2 1.92219 -0.00011 0.00000 -0.00758 -0.00756 1.91463 A3 1.89773 0.00001 0.00000 -0.00440 -0.00441 1.89332 A4 1.93280 -0.00001 0.00000 0.00499 0.00496 1.93776 A5 1.89294 -0.00001 0.00000 -0.00409 -0.00412 1.88882 A6 1.89447 0.00020 0.00000 0.01493 0.01492 1.90939 A7 1.91417 0.00028 0.00000 0.03480 0.03466 1.94883 A8 1.85896 -0.00042 0.00000 -0.00842 -0.00827 1.85068 A9 1.99075 0.00030 0.00000 0.03123 0.03068 2.02143 A10 1.84050 0.00040 0.00000 0.00767 0.00707 1.84756 A11 1.96174 -0.00032 0.00000 -0.01448 -0.01513 1.94662 A12 1.88839 -0.00025 0.00000 -0.05458 -0.05500 1.83338 A13 1.91510 0.00018 0.00000 0.00911 0.00904 1.92414 A14 1.92221 0.00010 0.00000 0.00527 0.00526 1.92746 A15 1.90677 -0.00011 0.00000 -0.00675 -0.00679 1.89998 A16 1.91470 0.00018 0.00000 0.00986 0.00983 1.92453 A17 1.89877 -0.00028 0.00000 -0.01391 -0.01395 1.88481 A18 1.90608 -0.00009 0.00000 -0.00396 -0.00398 1.90210 A19 1.91835 -0.00013 0.00000 -0.00548 -0.00548 1.91287 A20 1.93078 -0.00037 0.00000 -0.01316 -0.01316 1.91763 A21 1.89673 0.00022 0.00000 -0.00340 -0.00340 1.89333 A22 1.92798 -0.00017 0.00000 -0.00454 -0.00468 1.92331 A23 1.89966 0.00006 0.00000 0.00194 0.00187 1.90153 A24 1.88956 0.00041 0.00000 0.02534 0.02528 1.91484 A25 1.90041 0.00034 0.00000 0.00758 0.00753 1.90794 A26 1.91681 -0.00006 0.00000 0.00263 0.00261 1.91943 A27 1.91146 -0.00006 0.00000 0.00838 0.00833 1.91979 A28 1.89695 -0.00023 0.00000 -0.02437 -0.02434 1.87261 A29 1.91717 -0.00020 0.00000 0.00207 0.00198 1.91915 A30 1.92086 0.00022 0.00000 0.00354 0.00347 1.92433 A31 1.94127 -0.00039 0.00000 -0.02711 -0.02711 1.91416 D1 1.05803 0.00004 0.00000 0.04144 0.04140 1.09944 D2 -1.01718 0.00016 0.00000 0.06495 0.06494 -0.95224 D3 -3.12851 -0.00003 0.00000 0.05361 0.05361 -3.07489 D4 -3.13411 -0.00005 0.00000 0.03208 0.03206 -3.10205 D5 1.07386 0.00007 0.00000 0.05560 0.05561 1.12946 D6 -1.03747 -0.00012 0.00000 0.04426 0.04428 -0.99319 D7 -1.03305 0.00006 0.00000 0.04443 0.04442 -0.98863 D8 -3.10826 0.00017 0.00000 0.06794 0.06796 -3.04030 D9 1.06360 -0.00002 0.00000 0.05660 0.05663 1.12023 D10 3.12693 0.00011 0.00000 0.15599 0.15619 -3.00006 D11 -1.06865 0.00010 0.00000 0.14932 0.14947 -0.91917 D12 1.03382 0.00010 0.00000 0.13985 0.14005 1.17388 D13 -1.12288 0.00043 0.00000 0.19537 0.19528 -0.92760 D14 0.96472 0.00041 0.00000 0.18870 0.18856 1.15328 D15 3.06720 0.00042 0.00000 0.17923 0.17914 -3.03685 D16 0.97966 0.00014 0.00000 0.15453 0.15447 1.13413 D17 3.06726 0.00013 0.00000 0.14786 0.14775 -3.06817 D18 -1.11345 0.00013 0.00000 0.13839 0.13833 -0.97512 D19 0.25822 -0.00029 0.00000 -0.45231 -0.45186 -0.19364 D20 -1.93479 -0.00066 0.00000 -0.51369 -0.51340 -2.44819 D21 2.32329 -0.00081 0.00000 -0.48106 -0.48180 1.84149 D22 -3.13793 0.00005 0.00000 -0.01788 -0.01787 3.12738 D23 1.06791 -0.00018 0.00000 -0.01401 -0.01403 1.05389 D24 -1.03228 0.00008 0.00000 -0.00356 -0.00358 -1.03586 D25 -1.04759 0.00004 0.00000 -0.01913 -0.01910 -1.06670 D26 -3.12493 -0.00019 0.00000 -0.01526 -0.01526 -3.14019 D27 1.05806 0.00007 0.00000 -0.00481 -0.00481 1.05325 D28 1.04185 0.00005 0.00000 -0.01779 -0.01776 1.02408 D29 -1.03549 -0.00018 0.00000 -0.01392 -0.01392 -1.04941 D30 -3.13568 0.00007 0.00000 -0.00347 -0.00347 -3.13915 D31 1.02774 -0.00015 0.00000 -0.05470 -0.05469 0.97305 D32 3.11411 0.00010 0.00000 -0.03897 -0.03895 3.07516 D33 -1.08113 -0.00018 0.00000 -0.06552 -0.06555 -1.14668 D34 3.11663 -0.00014 0.00000 -0.06217 -0.06219 3.05444 D35 -1.08019 0.00011 0.00000 -0.04644 -0.04646 -1.12665 D36 1.00776 -0.00017 0.00000 -0.07299 -0.07305 0.93471 D37 -1.07024 -0.00007 0.00000 -0.05167 -0.05162 -1.12186 D38 1.01613 0.00018 0.00000 -0.03593 -0.03588 0.98024 D39 3.10407 -0.00010 0.00000 -0.06249 -0.06247 3.04159 Item Value Threshold Converged? Maximum Force 0.000807 0.000015 NO RMS Force 0.000256 0.000010 NO Maximum Displacement 0.646004 0.000060 NO RMS Displacement 0.131292 0.000040 NO Predicted change in Energy=-2.543490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453709 -0.860993 -1.278085 2 1 0 0.572647 -0.218045 -2.148114 3 1 0 1.321056 -1.509634 -1.174209 4 1 0 -0.458470 -1.442555 -1.374569 5 6 0 -0.875561 0.897032 -0.132613 6 1 0 -0.809280 1.603942 0.703951 7 1 0 -0.807914 1.407497 -1.099760 8 6 0 1.556308 0.928865 0.030443 9 1 0 1.467042 1.558013 0.915418 10 1 0 2.449255 0.311148 0.096260 11 1 0 1.586546 1.540886 -0.869649 12 6 0 0.292837 -0.848375 1.204406 13 1 0 1.153747 -1.513677 1.212102 14 1 0 0.319400 -0.206764 2.083158 15 1 0 -0.625152 -1.431725 1.192953 16 7 0 0.364810 0.016301 -0.038897 17 8 0 -1.947961 0.014702 -0.095663 18 1 0 -2.377251 0.058170 0.774286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088338 0.000000 3 H 1.088033 1.782361 0.000000 4 H 1.086091 1.777920 1.792025 0.000000 5 C 2.483892 2.720836 3.420832 2.681434 0.000000 6 H 3.405806 3.655630 4.214282 3.704654 1.097248 7 H 2.601833 2.376421 3.612161 2.884515 1.095684 8 C 2.476199 2.651245 2.729983 3.414238 2.437537 9 H 3.419048 3.652335 3.714608 4.237339 2.650104 10 H 2.691643 2.973032 2.490416 3.700497 3.383792 11 H 2.686850 2.399229 3.077161 3.652117 2.649480 12 C 2.487730 3.422718 2.674379 2.751113 2.489823 13 H 2.667785 3.647929 2.392172 3.048797 3.426057 14 H 3.426953 4.238859 3.648455 3.753417 2.748807 15 H 2.756031 3.751063 3.065493 2.572949 2.691271 16 N 1.520899 2.132349 2.128806 2.142445 1.524136 17 O 2.816554 3.258863 3.764748 2.444950 1.389213 18 H 3.615442 4.161564 4.464540 3.248303 1.944537 6 7 8 9 10 6 H 0.000000 7 H 1.814377 0.000000 8 C 2.550558 2.663830 0.000000 9 H 2.286584 3.042864 1.089485 0.000000 10 H 3.557901 3.638901 1.087778 1.786180 0.000000 11 H 2.867085 2.409187 1.088876 1.789145 1.785919 12 C 2.734772 3.407314 2.476516 2.693135 2.687493 13 H 3.719038 4.210234 2.743061 3.101847 2.500685 14 H 2.540628 3.742678 2.652024 2.407309 2.958425 15 H 3.080309 3.653918 3.417979 3.659623 3.700314 16 N 2.109719 2.106214 1.502414 2.121911 2.109529 17 O 2.112264 2.061018 3.623740 3.881538 4.411374 18 H 2.202928 2.792051 4.096864 4.128927 4.880459 11 12 13 14 15 11 H 0.000000 12 C 3.418181 0.000000 13 H 3.721741 1.088050 0.000000 14 H 3.657733 1.088382 1.778453 0.000000 15 H 4.240561 1.087719 1.780889 1.784705 0.000000 16 N 2.123005 1.516128 2.127968 2.134230 2.143422 17 O 3.926962 2.730614 3.696861 3.152337 2.345742 18 H 4.540117 2.852402 3.889773 3.009197 2.337717 16 17 18 16 N 0.000000 17 O 2.313468 0.000000 18 H 2.860406 0.971077 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 0.494835 -1.167368 0.966638 2 1 0 0.650448 -2.072755 0.383082 3 1 0 1.349540 -0.993129 1.616974 4 1 0 -0.421528 -1.256139 1.542825 5 6 0 -0.846827 -0.182595 -0.877239 6 1 0 -0.798023 0.608223 -1.636304 7 1 0 -0.741130 -1.177970 -1.322863 8 6 0 1.578725 0.058381 -0.891932 9 1 0 1.469464 0.897369 -1.578327 10 1 0 2.460660 0.193508 -0.269684 11 1 0 1.646245 -0.877922 -1.443682 12 6 0 0.254155 1.302428 0.790623 13 1 0 1.105305 1.381605 1.463770 14 1 0 0.261022 2.138233 0.093516 15 1 0 -0.670782 1.298387 1.362993 16 7 0 0.377868 0.008858 0.009587 17 8 0 -1.931679 -0.124127 -0.011451 18 1 0 -2.388182 0.726516 -0.116339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5006031 2.7796215 2.7713071 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 286.5415695500 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.808635 0.587352 0.027336 -0.019494 Ang= 72.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.391166368 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100231 0.002931163 0.004082685 2 1 0.000519219 0.001251240 -0.000932546 3 1 0.000705951 -0.001032615 -0.000049926 4 1 -0.001642729 -0.000680142 0.002178123 5 6 -0.005475094 -0.016833486 0.002116248 6 1 -0.004099831 -0.000454955 -0.002760239 7 1 -0.003135024 0.000275815 0.002638681 8 6 0.002089862 -0.005276275 0.000704214 9 1 0.001184844 0.000521515 0.000475690 10 1 0.003001971 0.001432936 -0.000113950 11 1 0.000619930 0.000800834 -0.000716699 12 6 0.002446723 0.001212678 -0.003079546 13 1 0.001434450 -0.000176071 -0.000019354 14 1 0.000128127 0.001935742 0.001206288 15 1 0.000943482 0.000023838 -0.002604393 16 7 0.010527992 -0.000981012 -0.000747385 17 8 -0.009101918 0.015174270 0.002995303 18 1 -0.001248186 -0.000125475 -0.005373196 ------------------------------------------------------------------- Cartesian Forces: Max 0.016833486 RMS 0.004176643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032469698 RMS 0.004890633 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 2.70D-03 DEPred=-2.54D-03 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.00D+00 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81108. Iteration 1 RMS(Cart)= 0.08263096 RMS(Int)= 0.03631420 Iteration 2 RMS(Cart)= 0.03398231 RMS(Int)= 0.00308970 Iteration 3 RMS(Cart)= 0.00281339 RMS(Int)= 0.00002699 Iteration 4 RMS(Cart)= 0.00001398 RMS(Int)= 0.00002547 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 0.00154 0.00374 0.00000 0.00374 2.06040 R2 2.05608 0.00117 0.00330 0.00000 0.00330 2.05938 R3 2.05241 0.00155 0.00368 0.00000 0.00368 2.05610 R4 2.87408 -0.00569 -0.01488 0.00000 -0.01488 2.85920 R5 2.07350 -0.00265 -0.00423 0.00000 -0.00423 2.06927 R6 2.07054 -0.00239 0.00150 0.00000 0.00150 2.07204 R7 2.88020 0.01766 0.01535 0.00000 0.01535 2.89555 R8 2.62523 -0.00163 -0.01205 0.00000 -0.01205 2.61318 R9 2.05883 0.00059 0.00227 0.00000 0.00227 2.06109 R10 2.05560 0.00164 0.00381 0.00000 0.00381 2.05941 R11 2.05768 0.00106 0.00287 0.00000 0.00287 2.06055 R12 2.83915 0.00395 0.00472 0.00000 0.00472 2.84387 R13 2.05612 0.00124 0.00312 0.00000 0.00312 2.05924 R14 2.05674 0.00212 0.00440 0.00000 0.00440 2.06114 R15 2.05549 -0.00078 0.00079 0.00000 0.00079 2.05628 R16 2.86507 -0.00563 -0.01417 0.00000 -0.01417 2.85090 R17 1.83507 -0.00427 -0.00831 0.00000 -0.00831 1.82676 A1 1.91919 0.00003 0.00300 0.00000 0.00301 1.92220 A2 1.91463 0.00170 0.00613 0.00000 0.00613 1.92076 A3 1.89332 -0.00006 0.00358 0.00000 0.00358 1.89690 A4 1.93776 0.00056 -0.00402 0.00000 -0.00402 1.93374 A5 1.88882 0.00096 0.00334 0.00000 0.00335 1.89216 A6 1.90939 -0.00324 -0.01210 0.00000 -0.01210 1.89729 A7 1.94883 0.00111 -0.02811 0.00000 -0.02809 1.92074 A8 1.85068 -0.00377 0.00671 0.00000 0.00669 1.85737 A9 2.02143 -0.01010 -0.02489 0.00000 -0.02481 1.99663 A10 1.84756 -0.00604 -0.00573 0.00000 -0.00564 1.84192 A11 1.94662 -0.01069 0.01227 0.00000 0.01237 1.95899 A12 1.83338 0.03247 0.04461 0.00000 0.04468 1.87806 A13 1.92414 -0.00212 -0.00733 0.00000 -0.00732 1.91682 A14 1.92746 -0.00076 -0.00427 0.00000 -0.00426 1.92320 A15 1.89998 0.00099 0.00551 0.00000 0.00551 1.90549 A16 1.92453 -0.00193 -0.00797 0.00000 -0.00797 1.91656 A17 1.88481 0.00397 0.01132 0.00000 0.01133 1.89614 A18 1.90210 0.00002 0.00323 0.00000 0.00323 1.90533 A19 1.91287 0.00044 0.00445 0.00000 0.00445 1.91731 A20 1.91763 0.00096 0.01067 0.00000 0.01067 1.92830 A21 1.89333 -0.00013 0.00276 0.00000 0.00276 1.89609 A22 1.92331 0.00199 0.00379 0.00000 0.00381 1.92712 A23 1.90153 -0.00055 -0.00152 0.00000 -0.00151 1.90002 A24 1.91484 -0.00276 -0.02050 0.00000 -0.02049 1.89435 A25 1.90794 -0.00161 -0.00611 0.00000 -0.00610 1.90184 A26 1.91943 0.00004 -0.00212 0.00000 -0.00212 1.91731 A27 1.91979 -0.00002 -0.00676 0.00000 -0.00675 1.91304 A28 1.87261 0.00211 0.01974 0.00000 0.01974 1.89235 A29 1.91915 0.00179 -0.00161 0.00000 -0.00159 1.91756 A30 1.92433 -0.00226 -0.00281 0.00000 -0.00280 1.92152 A31 1.91416 0.00456 0.02199 0.00000 0.02199 1.93615 D1 1.09944 -0.00007 -0.03358 0.00000 -0.03357 1.06586 D2 -0.95224 -0.00170 -0.05267 0.00000 -0.05267 -1.00491 D3 -3.07489 0.00111 -0.04348 0.00000 -0.04348 -3.11838 D4 -3.10205 0.00048 -0.02601 0.00000 -0.02600 -3.12805 D5 1.12946 -0.00115 -0.04510 0.00000 -0.04510 1.08436 D6 -0.99319 0.00166 -0.03591 0.00000 -0.03591 -1.02911 D7 -0.98863 -0.00019 -0.03603 0.00000 -0.03603 -1.02465 D8 -3.04030 -0.00182 -0.05512 0.00000 -0.05513 -3.09543 D9 1.12023 0.00099 -0.04593 0.00000 -0.04594 1.07429 D10 -3.00006 0.00133 -0.12668 0.00000 -0.12671 -3.12677 D11 -0.91917 0.00171 -0.12124 0.00000 -0.12126 -1.04043 D12 1.17388 0.00126 -0.11359 0.00000 -0.11362 1.06025 D13 -0.92760 -0.00213 -0.15838 0.00000 -0.15837 -1.08597 D14 1.15328 -0.00175 -0.15294 0.00000 -0.15291 1.00037 D15 -3.03685 -0.00220 -0.14529 0.00000 -0.14528 3.10105 D16 1.13413 -0.00190 -0.12528 0.00000 -0.12527 1.00886 D17 -3.06817 -0.00152 -0.11984 0.00000 -0.11982 3.09519 D18 -0.97512 -0.00197 -0.11219 0.00000 -0.11218 -1.08730 D19 -0.19364 -0.00839 0.36649 0.00000 0.36642 0.17279 D20 -2.44819 0.00925 0.41641 0.00000 0.41637 -2.03182 D21 1.84149 0.00341 0.39078 0.00000 0.39089 2.23238 D22 3.12738 0.00020 0.01450 0.00000 0.01450 -3.14131 D23 1.05389 0.00087 0.01138 0.00000 0.01138 1.06527 D24 -1.03586 -0.00128 0.00290 0.00000 0.00291 -1.03295 D25 -1.06670 0.00052 0.01549 0.00000 0.01549 -1.05121 D26 -3.14019 0.00119 0.01237 0.00000 0.01237 -3.12781 D27 1.05325 -0.00096 0.00390 0.00000 0.00390 1.05715 D28 1.02408 0.00052 0.01441 0.00000 0.01441 1.03849 D29 -1.04941 0.00119 0.01129 0.00000 0.01129 -1.03812 D30 -3.13915 -0.00096 0.00281 0.00000 0.00282 -3.13634 D31 0.97305 0.00007 0.04436 0.00000 0.04435 1.01741 D32 3.07516 -0.00080 0.03159 0.00000 0.03159 3.10675 D33 -1.14668 0.00151 0.05316 0.00000 0.05317 -1.09351 D34 3.05444 0.00021 0.05044 0.00000 0.05045 3.10488 D35 -1.12665 -0.00066 0.03768 0.00000 0.03769 -1.08896 D36 0.93471 0.00165 0.05925 0.00000 0.05926 0.99396 D37 -1.12186 0.00062 0.04186 0.00000 0.04186 -1.08000 D38 0.98024 -0.00025 0.02910 0.00000 0.02910 1.00934 D39 3.04159 0.00206 0.05067 0.00000 0.05067 3.09226 Item Value Threshold Converged? Maximum Force 0.032470 0.000015 NO RMS Force 0.004891 0.000010 NO Maximum Displacement 0.511886 0.000060 NO RMS Displacement 0.106550 0.000040 NO Predicted change in Energy=-4.289754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440111 -0.875860 -1.248448 2 1 0 0.482300 -0.240675 -2.133630 3 1 0 1.336046 -1.493193 -1.186676 4 1 0 -0.454329 -1.494783 -1.275698 5 6 0 -0.883979 0.867087 -0.085247 6 1 0 -0.876017 1.497066 0.810358 7 1 0 -0.772117 1.487574 -0.982321 8 6 0 1.577422 0.920810 0.008177 9 1 0 1.524830 1.551171 0.896698 10 1 0 2.480832 0.312119 0.039775 11 1 0 1.578504 1.537369 -0.891164 12 6 0 0.356221 -0.851960 1.219281 13 1 0 1.246673 -1.480044 1.226758 14 1 0 0.352486 -0.204125 2.096745 15 1 0 -0.542243 -1.465378 1.196520 16 7 0 0.382289 0.006714 -0.020865 17 8 0 -1.966932 0.011584 -0.172251 18 1 0 -2.626330 0.219314 0.503407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090315 0.000000 3 H 1.089777 1.787290 0.000000 4 H 1.088041 1.784968 1.792588 0.000000 5 C 2.478733 2.699950 3.422365 2.679590 0.000000 6 H 3.406120 3.678565 4.221731 3.671595 1.095009 7 H 2.669484 2.426092 3.656649 3.013555 1.096476 8 C 2.469941 2.671269 2.704319 3.407556 2.463760 9 H 3.415955 3.671576 3.693810 4.232519 2.689711 10 H 2.689862 3.003897 2.464521 3.689246 3.412561 11 H 2.692074 2.430396 3.054573 3.670725 2.676305 12 C 2.469271 3.410511 2.675793 2.700951 2.488979 13 H 2.672494 3.662310 2.415124 3.025874 3.430752 14 H 3.413096 4.232525 3.661959 3.700016 2.727165 15 H 2.700078 3.693168 3.034529 2.473955 2.683301 16 N 1.513024 2.129550 2.125673 2.128152 1.532261 17 O 2.782016 3.147917 3.768697 2.403062 1.382838 18 H 3.697494 4.102333 4.635675 3.289518 1.949848 6 7 8 9 10 6 H 0.000000 7 H 1.795713 0.000000 8 C 2.644793 2.612019 0.000000 9 H 2.403008 2.968286 1.090684 0.000000 10 H 3.642298 3.606668 1.089794 1.784239 0.000000 11 H 2.986884 2.352915 1.090395 1.788721 1.783838 12 C 2.683943 3.404941 2.469984 2.691607 2.694492 13 H 3.679998 4.214535 2.712644 3.061794 2.478695 14 H 2.461313 3.688798 2.669844 2.428080 3.004579 15 H 3.006094 3.676971 3.405736 3.669095 3.692769 16 N 2.120239 2.109503 1.504911 2.129006 2.121516 17 O 2.088605 2.064544 3.663563 3.963001 4.462945 18 H 2.188713 2.693321 4.290557 4.377288 5.129003 11 12 13 14 15 11 H 0.000000 12 C 3.414213 0.000000 13 H 3.701417 1.089702 0.000000 14 H 3.669268 1.090709 1.784494 0.000000 15 H 4.227586 1.088135 1.789232 1.789331 0.000000 16 N 2.128675 1.508629 2.124658 2.128289 2.122225 17 O 3.926190 2.842378 3.809126 3.251857 2.466717 18 H 4.621983 3.248956 4.290828 3.404610 2.768033 16 17 18 16 N 0.000000 17 O 2.354099 0.000000 18 H 3.061348 0.966680 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 0.426403 -1.492508 0.228552 2 1 0 0.446661 -1.988049 -0.742435 3 1 0 1.326508 -1.735755 0.792694 4 1 0 -0.465322 -1.785944 0.778601 5 6 0 -0.881401 0.362556 -0.767694 6 1 0 -0.857598 1.447119 -0.916696 7 1 0 -0.791665 -0.151448 -1.732063 8 6 0 1.581130 0.429478 -0.807393 9 1 0 1.544241 1.508925 -0.959129 10 1 0 2.488025 0.163269 -0.264876 11 1 0 1.560083 -0.086509 -1.767745 12 6 0 0.394709 0.712007 1.340490 13 1 0 1.288235 0.415684 1.889356 14 1 0 0.406344 1.788842 1.167467 15 1 0 -0.500971 0.425150 1.887764 16 7 0 0.390215 0.003968 0.008341 17 8 0 -1.961682 -0.089411 -0.032194 18 1 0 -2.607639 0.617034 0.102508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590690 2.7189283 2.7164111 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 285.6985835689 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936366 0.350971 0.005814 -0.001969 Ang= 41.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963521 -0.266226 -0.015197 0.022817 Ang= -31.05 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393996196 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 0.000281661 0.000301533 0.000610727 2 1 0.000128440 0.000125330 -0.000087441 3 1 0.000049697 -0.000064819 -0.000063570 4 1 -0.000095771 0.000047552 0.000297124 5 6 -0.001288643 -0.002169423 0.000459483 6 1 -0.000513429 0.000045684 -0.000620778 7 1 -0.000867406 -0.000864165 0.000306669 8 6 0.000230946 -0.000689392 0.000253763 9 1 0.000115825 0.000042080 0.000013416 10 1 0.000311917 0.000224860 -0.000014586 11 1 0.000044843 0.000042536 -0.000055391 12 6 0.000222227 0.000472847 -0.000568838 13 1 0.000012485 -0.000129525 0.000055801 14 1 0.000059292 0.000182411 0.000099663 15 1 0.000053229 -0.000102766 -0.000342150 16 7 0.002834619 -0.000406939 -0.000014929 17 8 -0.001911077 0.003730463 -0.000263578 18 1 0.000331144 -0.000788265 -0.000065382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730463 RMS 0.000834968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005180987 RMS 0.000805958 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 ITU= 0 -1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00226 0.00284 0.00285 0.00609 Eigenvalues --- 0.04596 0.04922 0.05044 0.05784 0.05821 Eigenvalues --- 0.05852 0.05863 0.05878 0.06024 0.06120 Eigenvalues --- 0.06172 0.10178 0.13501 0.14569 0.14805 Eigenvalues --- 0.15171 0.15945 0.15986 0.15999 0.16000 Eigenvalues --- 0.16011 0.16052 0.16209 0.16383 0.19278 Eigenvalues --- 0.24406 0.28967 0.31120 0.31944 0.33860 Eigenvalues --- 0.33959 0.34719 0.34753 0.34764 0.34813 Eigenvalues --- 0.34837 0.34884 0.34979 0.35215 0.35592 Eigenvalues --- 0.37900 0.44257 0.53902 RFO step: Lambda=-7.08175665D-04 EMin= 7.06304057D-04 Quartic linear search produced a step of -0.00740. Iteration 1 RMS(Cart)= 0.02667068 RMS(Int)= 0.03030995 Iteration 2 RMS(Cart)= 0.02679396 RMS(Int)= 0.00216855 Iteration 3 RMS(Cart)= 0.00211098 RMS(Int)= 0.00003784 Iteration 4 RMS(Cart)= 0.00000935 RMS(Int)= 0.00003740 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06040 0.00015 0.00001 -0.00028 -0.00028 2.06012 R2 2.05938 0.00007 0.00001 -0.00025 -0.00024 2.05914 R3 2.05610 0.00004 0.00001 -0.00019 -0.00018 2.05592 R4 2.85920 -0.00084 -0.00003 -0.00218 -0.00220 2.85700 R5 2.06927 -0.00049 -0.00001 -0.00256 -0.00256 2.06670 R6 2.07204 -0.00083 0.00000 -0.00506 -0.00506 2.06698 R7 2.89555 0.00349 0.00003 0.02391 0.02394 2.91949 R8 2.61318 -0.00056 -0.00002 -0.00936 -0.00938 2.60381 R9 2.06109 0.00003 0.00000 -0.00003 -0.00002 2.06107 R10 2.05941 0.00013 0.00001 -0.00027 -0.00027 2.05915 R11 2.06055 0.00007 0.00000 -0.00023 -0.00023 2.06032 R12 2.84387 0.00033 0.00001 -0.00288 -0.00287 2.84100 R13 2.05924 0.00009 0.00001 -0.00031 -0.00030 2.05893 R14 2.06114 0.00019 0.00001 -0.00009 -0.00009 2.06106 R15 2.05628 0.00002 0.00000 0.00135 0.00135 2.05762 R16 2.85090 -0.00087 -0.00002 -0.00464 -0.00466 2.84624 R17 1.82676 -0.00044 -0.00001 -0.00076 -0.00078 1.82599 A1 1.92220 -0.00005 0.00001 -0.00142 -0.00142 1.92079 A2 1.92076 0.00024 0.00001 -0.00126 -0.00125 1.91951 A3 1.89690 -0.00001 0.00001 0.00083 0.00084 1.89774 A4 1.93374 0.00010 -0.00001 -0.00020 -0.00021 1.93353 A5 1.89216 0.00017 0.00001 0.00218 0.00218 1.89434 A6 1.89729 -0.00046 -0.00002 -0.00003 -0.00005 1.89723 A7 1.92074 0.00037 -0.00005 0.00482 0.00473 1.92548 A8 1.85737 -0.00091 0.00001 -0.00630 -0.00643 1.85094 A9 1.99663 -0.00158 -0.00004 0.00531 0.00514 2.00177 A10 1.84192 -0.00070 -0.00001 -0.00593 -0.00580 1.83612 A11 1.95899 -0.00207 0.00002 -0.02536 -0.02527 1.93372 A12 1.87806 0.00518 0.00008 0.02836 0.02843 1.90649 A13 1.91682 -0.00025 -0.00001 0.00010 0.00009 1.91691 A14 1.92320 -0.00006 -0.00001 -0.00073 -0.00074 1.92246 A15 1.90549 0.00008 0.00001 0.00030 0.00031 1.90579 A16 1.91656 -0.00022 -0.00001 -0.00021 -0.00023 1.91633 A17 1.89614 0.00051 0.00002 0.00113 0.00115 1.89728 A18 1.90533 -0.00006 0.00001 -0.00056 -0.00055 1.90478 A19 1.91731 -0.00001 0.00001 -0.00224 -0.00224 1.91508 A20 1.92830 -0.00002 0.00002 -0.00828 -0.00826 1.92003 A21 1.89609 0.00019 0.00000 0.00472 0.00472 1.90080 A22 1.92712 0.00026 0.00001 0.00156 0.00156 1.92868 A23 1.90002 -0.00006 0.00000 0.00306 0.00304 1.90307 A24 1.89435 -0.00038 -0.00004 0.00146 0.00142 1.89576 A25 1.90184 0.00003 -0.00001 -0.00225 -0.00227 1.89957 A26 1.91731 -0.00010 0.00000 0.00302 0.00301 1.92032 A27 1.91304 -0.00001 -0.00001 -0.00028 -0.00031 1.91274 A28 1.89235 0.00028 0.00003 -0.00048 -0.00044 1.89192 A29 1.91756 -0.00005 0.00000 -0.00354 -0.00354 1.91402 A30 1.92152 -0.00014 0.00000 0.00347 0.00346 1.92498 A31 1.93615 0.00076 0.00004 0.00573 0.00576 1.94191 D1 1.06586 0.00012 -0.00006 -0.00360 -0.00366 1.06220 D2 -1.00491 -0.00018 -0.00009 -0.00345 -0.00354 -1.00845 D3 -3.11838 0.00007 -0.00007 -0.00948 -0.00955 -3.12793 D4 -3.12805 0.00015 -0.00004 -0.00357 -0.00361 -3.13167 D5 1.08436 -0.00015 -0.00008 -0.00342 -0.00350 1.08087 D6 -1.02911 0.00010 -0.00006 -0.00944 -0.00951 -1.03861 D7 -1.02465 0.00010 -0.00006 -0.00254 -0.00261 -1.02726 D8 -3.09543 -0.00019 -0.00010 -0.00239 -0.00249 -3.09791 D9 1.07429 0.00005 -0.00008 -0.00842 -0.00850 1.06580 D10 -3.12677 0.00030 -0.00022 -0.00088 -0.00109 -3.12786 D11 -1.04043 0.00035 -0.00021 0.00118 0.00098 -1.03945 D12 1.06025 0.00032 -0.00020 0.00300 0.00281 1.06306 D13 -1.08597 -0.00003 -0.00027 -0.00109 -0.00135 -1.08732 D14 1.00037 0.00003 -0.00026 0.00097 0.00072 1.00109 D15 3.10105 -0.00001 -0.00025 0.00279 0.00255 3.10361 D16 1.00886 -0.00019 -0.00022 -0.01942 -0.01966 0.98920 D17 3.09519 -0.00014 -0.00021 -0.01737 -0.01759 3.07760 D18 -1.08730 -0.00017 -0.00019 -0.01555 -0.01576 -1.10307 D19 0.17279 -0.00169 0.00063 -0.36957 -0.36901 -0.19622 D20 -2.03182 0.00091 0.00072 -0.35880 -0.35820 -2.39003 D21 2.23238 -0.00025 0.00067 -0.35490 -0.35403 1.87835 D22 -3.14131 0.00007 0.00002 0.00275 0.00278 -3.13854 D23 1.06527 -0.00007 0.00002 0.00401 0.00403 1.06930 D24 -1.03295 -0.00009 0.00000 0.00656 0.00656 -1.02639 D25 -1.05121 0.00013 0.00003 0.00372 0.00374 -1.04746 D26 -3.12781 -0.00002 0.00002 0.00498 0.00500 -3.12281 D27 1.05715 -0.00004 0.00001 0.00752 0.00753 1.06469 D28 1.03849 0.00013 0.00002 0.00380 0.00382 1.04231 D29 -1.03812 -0.00001 0.00002 0.00506 0.00508 -1.03304 D30 -3.13634 -0.00003 0.00000 0.00761 0.00761 -3.12873 D31 1.01741 -0.00011 0.00008 0.02023 0.02030 1.03771 D32 3.10675 -0.00011 0.00005 0.01511 0.01516 3.12191 D33 -1.09351 0.00011 0.00009 0.01447 0.01455 -1.07896 D34 3.10488 -0.00004 0.00009 0.02207 0.02216 3.12704 D35 -1.08896 -0.00004 0.00006 0.01695 0.01701 -1.07195 D36 0.99396 0.00018 0.00010 0.01631 0.01641 1.01037 D37 -1.08000 0.00002 0.00007 0.02661 0.02669 -1.05331 D38 1.00934 0.00002 0.00005 0.02149 0.02155 1.03088 D39 3.09226 0.00024 0.00009 0.02085 0.02094 3.11320 Item Value Threshold Converged? Maximum Force 0.005181 0.000015 NO RMS Force 0.000806 0.000010 NO Maximum Displacement 0.291030 0.000060 NO RMS Displacement 0.050609 0.000040 NO Predicted change in Energy=-4.953005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435745 -0.874188 -1.248220 2 1 0 0.483587 -0.243456 -2.136114 3 1 0 1.326920 -1.497960 -1.184565 4 1 0 -0.463024 -1.486647 -1.275291 5 6 0 -0.887746 0.890313 -0.101161 6 1 0 -0.874087 1.519945 0.792959 7 1 0 -0.759857 1.502270 -0.998685 8 6 0 1.582130 0.916711 0.009203 9 1 0 1.530846 1.547512 0.897474 10 1 0 2.481350 0.302248 0.043589 11 1 0 1.590659 1.533746 -0.889624 12 6 0 0.334170 -0.840233 1.215490 13 1 0 1.224198 -1.467918 1.246493 14 1 0 0.310182 -0.191958 2.092251 15 1 0 -0.558946 -1.461836 1.176193 16 7 0 0.381409 0.012674 -0.025012 17 8 0 -1.994906 0.078256 -0.216478 18 1 0 -2.506862 0.065307 0.602919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090169 0.000000 3 H 1.089649 1.786180 0.000000 4 H 1.087946 1.783988 1.792278 0.000000 5 C 2.486128 2.703150 3.432544 2.684941 0.000000 6 H 3.407924 3.678632 4.226439 3.672360 1.093652 7 H 2.671944 2.426408 3.659313 3.016330 1.093799 8 C 2.470350 2.674915 2.705707 3.407156 2.472481 9 H 3.415827 3.675183 3.694776 4.231140 2.697919 10 H 2.690217 3.006652 2.466134 3.689028 3.423095 11 H 2.694543 2.436759 3.057415 3.672755 2.679211 12 C 2.466036 3.407597 2.679257 2.693948 2.494281 13 H 2.682864 3.672852 2.433412 3.034215 3.440600 14 H 3.411737 4.232233 3.671093 3.689771 2.723490 15 H 2.685613 3.680041 3.021750 2.453485 2.696729 16 N 1.511857 2.129036 2.126163 2.127023 1.544928 17 O 2.807081 3.151417 3.802128 2.432420 1.377874 18 H 3.601153 4.066991 4.509633 3.180174 1.948820 6 7 8 9 10 6 H 0.000000 7 H 1.795369 0.000000 8 C 2.647861 2.616031 0.000000 9 H 2.407360 2.974018 1.090672 0.000000 10 H 3.647369 3.609960 1.089653 1.784169 0.000000 11 H 2.984334 2.353255 1.090273 1.788151 1.783481 12 C 2.684932 3.403937 2.469693 2.689701 2.699813 13 H 3.679106 4.218923 2.710250 3.051010 2.482115 14 H 2.453827 3.683650 2.680688 2.437882 3.025760 15 H 3.022781 3.681900 3.406399 3.674382 3.692990 16 N 2.125374 2.114101 1.503391 2.127889 2.120922 17 O 2.086544 2.040836 3.680913 3.978759 4.489395 18 H 2.195003 2.771646 4.218677 4.311238 5.025061 11 12 13 14 15 11 H 0.000000 12 C 3.412630 0.000000 13 H 3.702334 1.089540 0.000000 14 H 3.675494 1.090664 1.782921 0.000000 15 H 4.226335 1.088848 1.784539 1.790848 0.000000 16 N 2.126852 1.506163 2.125834 2.128321 2.121636 17 O 3.927830 2.884224 3.859218 3.273633 2.524559 18 H 4.601486 3.044127 4.084822 3.196878 2.540706 16 17 18 16 N 0.000000 17 O 2.384917 0.000000 18 H 2.956209 0.966270 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 0.427707 -0.657176 1.359518 2 1 0 0.435616 -1.738097 1.218040 3 1 0 1.331763 -0.341821 1.879681 4 1 0 -0.460070 -0.361389 1.914485 5 6 0 -0.890708 -0.421487 -0.735015 6 1 0 -0.860105 0.072813 -1.710108 7 1 0 -0.802768 -1.505067 -0.855498 8 6 0 1.580530 -0.427234 -0.813212 9 1 0 1.546026 0.063742 -1.786513 10 1 0 2.491521 -0.142374 -0.287576 11 1 0 1.549056 -1.509952 -0.937417 12 6 0 0.404152 1.506026 0.175738 13 1 0 1.306092 1.794425 0.714653 14 1 0 0.396238 1.977658 -0.807648 15 1 0 -0.478197 1.795090 0.744502 16 7 0 0.396133 0.009810 0.003109 17 8 0 -1.985883 -0.102539 0.037903 18 1 0 -2.471121 0.645845 -0.333772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506785 2.7012242 2.6963511 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 285.3150048684 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885847 0.463969 -0.001732 0.002046 Ang= 55.29 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) = -289.394533232 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000514273 0.000459122 0.000644404 2 1 0.000141278 0.000217042 -0.000173011 3 1 0.000185516 -0.000174612 0.000080985 4 1 -0.000253603 0.000165033 0.000172445 5 6 -0.001185381 -0.003232388 0.000307397 6 1 -0.000467659 0.000529782 -0.000094620 7 1 -0.001195692 -0.000673273 -0.000012109 8 6 0.000183981 -0.000644161 0.000549780 9 1 0.000159959 0.000133938 0.000059963 10 1 0.000508187 0.000199663 0.000039698 11 1 0.000080351 0.000093523 -0.000166268 12 6 0.000276232 0.000328675 -0.000599701 13 1 0.000210435 -0.000230589 -0.000067714 14 1 0.000065778 0.000310783 0.000213755 15 1 0.000180620 -0.000120053 -0.000224217 16 7 0.001463010 -0.000652590 -0.000478040 17 8 -0.000508637 0.003174559 -0.000368294 18 1 -0.000358646 0.000115546 0.000115550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232388 RMS 0.000757342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005458670 RMS 0.000826860 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -5.37D-04 DEPred=-4.95D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 3.5676D-01 1.8911D+00 Trust test= 1.08D+00 RLast= 6.30D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 Eigenvalues --- 0.00115 0.00245 0.00284 0.00290 0.00694 Eigenvalues --- 0.04548 0.04927 0.05049 0.05763 0.05778 Eigenvalues --- 0.05821 0.05855 0.05870 0.06001 0.06061 Eigenvalues --- 0.06212 0.10249 0.13541 0.14558 0.14831 Eigenvalues --- 0.15080 0.15892 0.15985 0.15996 0.16001 Eigenvalues --- 0.16005 0.16038 0.16164 0.16395 0.19158 Eigenvalues --- 0.23924 0.28076 0.31058 0.31831 0.32998 Eigenvalues --- 0.34000 0.34134 0.34753 0.34755 0.34766 Eigenvalues --- 0.34824 0.34837 0.34884 0.35189 0.35333 Eigenvalues --- 0.35592 0.41321 0.54012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.17266963D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31143 -0.31143 Iteration 1 RMS(Cart)= 0.03631418 RMS(Int)= 0.00223385 Iteration 2 RMS(Cart)= 0.00241098 RMS(Int)= 0.00006755 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00006681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00027 -0.00009 0.00089 0.00081 2.06093 R2 2.05914 0.00026 -0.00008 0.00118 0.00110 2.06024 R3 2.05592 0.00011 -0.00006 0.00111 0.00106 2.05698 R4 2.85700 -0.00096 -0.00069 -0.00493 -0.00561 2.85138 R5 2.06670 0.00022 -0.00080 0.00173 0.00094 2.06764 R6 2.06698 -0.00051 -0.00158 -0.00220 -0.00377 2.06321 R7 2.91949 0.00301 0.00745 0.01370 0.02116 2.94065 R8 2.60381 -0.00122 -0.00292 -0.00856 -0.01149 2.59232 R9 2.06107 0.00012 -0.00001 0.00054 0.00053 2.06160 R10 2.05915 0.00031 -0.00008 0.00123 0.00114 2.06029 R11 2.06032 0.00019 -0.00007 0.00091 0.00084 2.06116 R12 2.84100 0.00063 -0.00089 0.00086 -0.00003 2.84097 R13 2.05893 0.00030 -0.00009 0.00137 0.00128 2.06021 R14 2.06106 0.00035 -0.00003 0.00124 0.00121 2.06227 R15 2.05762 -0.00007 0.00042 0.00050 0.00092 2.05855 R16 2.84624 -0.00075 -0.00145 -0.00354 -0.00499 2.84125 R17 1.82599 0.00029 -0.00024 0.00080 0.00056 1.82655 A1 1.92079 0.00004 -0.00044 0.00071 0.00026 1.92105 A2 1.91951 0.00019 -0.00039 -0.00012 -0.00052 1.91900 A3 1.89774 -0.00004 0.00026 0.00055 0.00081 1.89855 A4 1.93353 0.00020 -0.00006 0.00096 0.00090 1.93443 A5 1.89434 0.00003 0.00068 0.00139 0.00207 1.89642 A6 1.89723 -0.00042 -0.00002 -0.00353 -0.00355 1.89369 A7 1.92548 0.00034 0.00147 0.00105 0.00246 1.92794 A8 1.85094 -0.00076 -0.00200 -0.00134 -0.00361 1.84733 A9 2.00177 -0.00179 0.00160 0.00288 0.00419 2.00596 A10 1.83612 -0.00071 -0.00181 -0.00619 -0.00778 1.82834 A11 1.93372 -0.00225 -0.00787 -0.01962 -0.02735 1.90636 A12 1.90649 0.00546 0.00885 0.02392 0.03271 1.93920 A13 1.91691 -0.00034 0.00003 -0.00149 -0.00147 1.91544 A14 1.92246 -0.00010 -0.00023 -0.00170 -0.00193 1.92053 A15 1.90579 0.00016 0.00010 0.00123 0.00132 1.90711 A16 1.91633 -0.00027 -0.00007 -0.00151 -0.00158 1.91475 A17 1.89728 0.00063 0.00036 0.00420 0.00455 1.90184 A18 1.90478 -0.00006 -0.00017 -0.00062 -0.00079 1.90399 A19 1.91508 0.00009 -0.00070 0.00082 0.00012 1.91519 A20 1.92003 -0.00004 -0.00257 -0.00429 -0.00686 1.91318 A21 1.90080 -0.00004 0.00147 -0.00079 0.00068 1.90148 A22 1.92868 0.00022 0.00049 0.00185 0.00233 1.93101 A23 1.90307 -0.00011 0.00095 0.00107 0.00201 1.90508 A24 1.89576 -0.00013 0.00044 0.00134 0.00178 1.89754 A25 1.89957 -0.00001 -0.00071 -0.00153 -0.00224 1.89733 A26 1.92032 -0.00004 0.00094 0.00164 0.00258 1.92290 A27 1.91274 0.00002 -0.00010 0.00118 0.00108 1.91382 A28 1.89192 0.00018 -0.00014 0.00029 0.00016 1.89207 A29 1.91402 0.00024 -0.00110 0.00111 0.00001 1.91402 A30 1.92498 -0.00038 0.00108 -0.00269 -0.00161 1.92337 A31 1.94191 0.00021 0.00180 0.00102 0.00282 1.94473 D1 1.06220 0.00001 -0.00114 0.04877 0.04763 1.10983 D2 -1.00845 -0.00018 -0.00110 0.04837 0.04727 -0.96118 D3 -3.12793 0.00030 -0.00297 0.04990 0.04692 -3.08100 D4 -3.13167 0.00005 -0.00113 0.05075 0.04963 -3.08204 D5 1.08087 -0.00014 -0.00109 0.05036 0.04927 1.13013 D6 -1.03861 0.00034 -0.00296 0.05188 0.04892 -0.98969 D7 -1.02726 0.00005 -0.00081 0.05065 0.04984 -0.97742 D8 -3.09791 -0.00013 -0.00077 0.05026 0.04949 -3.04843 D9 1.06580 0.00035 -0.00265 0.05179 0.04914 1.11493 D10 -3.12786 0.00050 -0.00034 0.04959 0.04929 -3.07857 D11 -1.03945 0.00054 0.00031 0.05084 0.05119 -0.98826 D12 1.06306 0.00033 0.00088 0.04841 0.04933 1.11239 D13 -1.08732 0.00022 -0.00042 0.04732 0.04693 -1.04039 D14 1.00109 0.00026 0.00022 0.04858 0.04883 1.04992 D15 3.10361 0.00005 0.00080 0.04615 0.04697 -3.13261 D16 0.98920 -0.00006 -0.00612 0.03296 0.02678 1.01597 D17 3.07760 -0.00001 -0.00548 0.03422 0.02868 3.10628 D18 -1.10307 -0.00023 -0.00491 0.03179 0.02681 -1.07625 D19 -0.19622 -0.00141 -0.11492 -0.07746 -0.19247 -0.38869 D20 -2.39003 0.00145 -0.11155 -0.06473 -0.17649 -2.56652 D21 1.87835 0.00038 -0.11026 -0.06014 -0.17010 1.70825 D22 -3.13854 0.00005 0.00086 -0.00072 0.00015 -3.13839 D23 1.06930 -0.00002 0.00126 0.00002 0.00127 1.07057 D24 -1.02639 -0.00019 0.00204 0.00009 0.00213 -1.02426 D25 -1.04746 0.00011 0.00117 0.00070 0.00186 -1.04560 D26 -3.12281 0.00004 0.00156 0.00143 0.00299 -3.11982 D27 1.06469 -0.00014 0.00235 0.00150 0.00385 1.06853 D28 1.04231 0.00012 0.00119 0.00100 0.00219 1.04450 D29 -1.03304 0.00004 0.00158 0.00173 0.00331 -1.02973 D30 -3.12873 -0.00013 0.00237 0.00180 0.00417 -3.12456 D31 1.03771 -0.00017 0.00632 0.02050 0.02682 1.06453 D32 3.12191 -0.00002 0.00472 0.02002 0.02474 -3.13653 D33 -1.07896 0.00011 0.00453 0.01942 0.02395 -1.05501 D34 3.12704 -0.00015 0.00690 0.02166 0.02856 -3.12759 D35 -1.07195 0.00000 0.00530 0.02118 0.02648 -1.04547 D36 1.01037 0.00013 0.00511 0.02058 0.02568 1.03606 D37 -1.05331 -0.00003 0.00831 0.02535 0.03366 -1.01965 D38 1.03088 0.00012 0.00671 0.02487 0.03158 1.06247 D39 3.11320 0.00025 0.00652 0.02426 0.03079 -3.13920 Item Value Threshold Converged? Maximum Force 0.005459 0.000015 NO RMS Force 0.000827 0.000010 NO Maximum Displacement 0.121668 0.000060 NO RMS Displacement 0.035521 0.000040 NO Predicted change in Energy=-2.086656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438210 -0.871149 -1.250696 2 1 0 0.537370 -0.240192 -2.134699 3 1 0 1.300973 -1.532019 -1.164090 4 1 0 -0.485089 -1.445029 -1.305669 5 6 0 -0.897333 0.894291 -0.108719 6 1 0 -0.857912 1.557255 0.760810 7 1 0 -0.781968 1.467125 -1.030989 8 6 0 1.581270 0.916036 0.014567 9 1 0 1.526992 1.544310 0.904795 10 1 0 2.484166 0.305899 0.048812 11 1 0 1.591239 1.537721 -0.881576 12 6 0 0.330123 -0.841629 1.209144 13 1 0 1.232864 -1.451030 1.256675 14 1 0 0.274846 -0.195868 2.087144 15 1 0 -0.544880 -1.487988 1.152202 16 7 0 0.381420 0.011227 -0.028024 17 8 0 -2.027051 0.120973 -0.195571 18 1 0 -2.449473 0.014854 0.667303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 H 1.090233 1.787173 0.000000 4 H 1.088505 1.784473 1.793774 0.000000 5 C 2.490897 2.729472 3.439961 2.659898 0.000000 6 H 3.409287 3.682608 4.231978 3.663748 1.094147 7 H 2.646626 2.423584 3.653932 2.940107 1.091801 8 C 2.470123 2.654418 2.731442 3.404041 2.481763 9 H 3.415557 3.660919 3.714185 4.227384 2.706860 10 H 2.694457 2.975895 2.499804 3.703626 3.435922 11 H 2.695993 2.417009 3.096349 3.658933 2.684083 12 C 2.462391 3.403816 2.655452 2.711632 2.501365 13 H 2.693446 3.667596 2.423077 3.084965 3.450010 14 H 3.409380 4.230230 3.661797 3.694468 2.717400 15 H 2.668497 3.678583 2.962147 2.458974 2.718344 16 N 1.508887 2.127348 2.125518 2.122239 1.556125 17 O 2.859215 3.235260 3.840072 2.462180 1.371797 18 H 3.578049 4.103351 4.451141 3.143674 1.945445 6 7 8 9 10 6 H 0.000000 7 H 1.795671 0.000000 8 C 2.630143 2.642306 0.000000 9 H 2.389282 3.014053 1.090954 0.000000 10 H 3.639000 3.630709 1.090258 1.783971 0.000000 11 H 2.948924 2.378954 1.090717 1.787538 1.783347 12 C 2.714236 3.403717 2.466125 2.686602 2.702424 13 H 3.696892 4.220022 2.695779 3.030247 2.472143 14 H 2.473003 3.688517 2.690475 2.448273 3.047567 15 H 3.086209 3.681742 3.405005 3.680855 3.689257 16 N 2.132700 2.116377 1.503374 2.129045 2.124683 17 O 2.084337 2.015013 3.700847 3.983456 4.521615 18 H 2.218290 2.788163 4.181517 4.267073 4.980767 11 12 13 14 15 11 H 0.000000 12 C 3.409228 0.000000 13 H 3.692314 1.090216 0.000000 14 H 3.681239 1.091305 1.784071 0.000000 15 H 4.225420 1.089335 1.781194 1.793221 0.000000 16 N 2.126593 1.503523 2.124524 2.127953 2.120993 17 O 3.945859 2.907937 3.899648 3.257285 2.569451 18 H 4.587538 2.958599 4.006967 3.079329 2.474093 16 17 18 16 N 0.000000 17 O 2.416785 0.000000 18 H 2.915039 0.966568 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 0.459437 -0.363630 1.463628 2 1 0 0.516150 -1.449612 1.546244 3 1 0 1.345890 0.091966 1.905491 4 1 0 -0.444952 -0.000967 1.948807 5 6 0 -0.907593 -0.566863 -0.608688 6 1 0 -0.869988 -0.327038 -1.675565 7 1 0 -0.833631 -1.645559 -0.457118 8 6 0 1.571083 -0.585325 -0.731048 9 1 0 1.516735 -0.303652 -1.783611 10 1 0 2.494674 -0.203989 -0.294902 11 1 0 1.538706 -1.671105 -0.632575 12 6 0 0.408887 1.507034 -0.136820 13 1 0 1.332614 1.898087 0.290235 14 1 0 0.352659 1.768164 -1.194930 15 1 0 -0.444839 1.912724 0.404676 16 7 0 0.401876 0.010031 0.002873 17 8 0 -2.012230 -0.092529 0.052078 18 1 0 -2.410197 0.653701 -0.415914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514349 2.6756056 2.6679949 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8260762823 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994590 0.103705 -0.006054 0.000442 Ang= 11.93 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) = -289.394620055 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000406279 0.000038748 0.000073437 2 1 0.000077678 -0.000041765 0.000038321 3 1 -0.000138678 -0.000021545 -0.000186771 4 1 -0.000056891 -0.000158705 0.000078957 5 6 0.000662883 0.000250444 -0.001076984 6 1 -0.000220108 -0.000145483 0.000255483 7 1 -0.000089257 0.000689616 -0.000056705 8 6 -0.000031687 0.000307086 0.000153172 9 1 0.000051129 -0.000102739 0.000007192 10 1 -0.000102941 -0.000091631 -0.000067758 11 1 0.000013715 0.000007523 0.000057793 12 6 0.000219734 -0.000459600 -0.000013805 13 1 0.000001672 0.000117956 0.000086359 14 1 0.000035263 0.000007746 -0.000047560 15 1 0.000039446 0.000083434 0.000066498 16 7 -0.000770831 -0.000140052 -0.000081113 17 8 0.000710739 -0.000841875 0.000406139 18 1 -0.000808144 0.000500842 0.000307346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076984 RMS 0.000333569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641885 RMS 0.000176087 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 DE= -8.68D-05 DEPred=-2.09D-04 R= 4.16D-01 Trust test= 4.16D-01 RLast= 3.81D-01 DXMaxT set to 3.57D-01 ITU= 0 1 0 -1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 Eigenvalues --- 0.00214 0.00246 0.00284 0.00303 0.00661 Eigenvalues --- 0.04552 0.04915 0.05072 0.05745 0.05788 Eigenvalues --- 0.05810 0.05840 0.05869 0.06004 0.06030 Eigenvalues --- 0.06157 0.10319 0.13671 0.14503 0.14597 Eigenvalues --- 0.14878 0.15801 0.15966 0.15994 0.16001 Eigenvalues --- 0.16003 0.16042 0.16187 0.16323 0.19026 Eigenvalues --- 0.22213 0.25575 0.30159 0.31368 0.31837 Eigenvalues --- 0.33957 0.34141 0.34741 0.34754 0.34765 Eigenvalues --- 0.34818 0.34838 0.34884 0.35092 0.35216 Eigenvalues --- 0.35585 0.40617 0.54056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-1.86651282D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76886 -0.45436 0.68550 Iteration 1 RMS(Cart)= 0.02860416 RMS(Int)= 0.01944241 Iteration 2 RMS(Cart)= 0.01680829 RMS(Int)= 0.00087756 Iteration 3 RMS(Cart)= 0.00085767 RMS(Int)= 0.00006476 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00006475 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00008 -0.00008 2.06085 R2 2.06024 -0.00011 -0.00009 -0.00036 -0.00045 2.05979 R3 2.05698 0.00013 -0.00012 0.00038 0.00026 2.05723 R4 2.85138 0.00011 0.00281 -0.00081 0.00200 2.85338 R5 2.06764 0.00011 0.00154 -0.00089 0.00065 2.06829 R6 2.06321 0.00040 0.00434 -0.00003 0.00431 2.06751 R7 2.94065 0.00006 -0.02130 0.00339 -0.01790 2.92275 R8 2.59232 0.00023 0.00908 -0.00047 0.00861 2.60093 R9 2.06160 -0.00006 -0.00011 -0.00018 -0.00029 2.06132 R10 2.06029 -0.00004 -0.00008 -0.00014 -0.00022 2.06007 R11 2.06116 -0.00004 -0.00004 -0.00011 -0.00015 2.06101 R12 2.84097 0.00002 0.00198 -0.00023 0.00174 2.84271 R13 2.06021 -0.00006 -0.00009 -0.00027 -0.00036 2.05985 R14 2.06227 -0.00004 -0.00022 -0.00008 -0.00030 2.06197 R15 2.05855 -0.00008 -0.00114 0.00001 -0.00112 2.05742 R16 2.84125 0.00021 0.00435 -0.00075 0.00360 2.84485 R17 1.82655 0.00057 0.00040 -0.00001 0.00039 1.82694 A1 1.92105 -0.00013 0.00091 -0.00101 -0.00010 1.92095 A2 1.91900 0.00006 0.00098 0.00104 0.00201 1.92101 A3 1.89855 -0.00001 -0.00076 0.00047 -0.00029 1.89825 A4 1.93443 -0.00014 -0.00007 -0.00129 -0.00136 1.93307 A5 1.89642 0.00029 -0.00197 0.00220 0.00023 1.89664 A6 1.89369 -0.00007 0.00086 -0.00136 -0.00051 1.89318 A7 1.92794 -0.00016 -0.00381 -0.00148 -0.00520 1.92274 A8 1.84733 0.00025 0.00524 -0.00087 0.00459 1.85192 A9 2.00596 -0.00033 -0.00449 -0.00475 -0.00898 1.99698 A10 1.82834 0.00026 0.00578 0.00245 0.00798 1.83633 A11 1.90636 0.00027 0.02364 0.00169 0.02524 1.93160 A12 1.93920 -0.00025 -0.02705 0.00357 -0.02346 1.91574 A13 1.91544 0.00006 0.00028 -0.00020 0.00008 1.91552 A14 1.92053 0.00000 0.00095 0.00027 0.00122 1.92175 A15 1.90711 0.00003 -0.00051 0.00040 -0.00012 1.90700 A16 1.91475 0.00004 0.00052 -0.00035 0.00017 1.91493 A17 1.90184 -0.00023 -0.00184 -0.00081 -0.00264 1.89919 A18 1.90399 0.00009 0.00056 0.00069 0.00125 1.90524 A19 1.91519 -0.00004 0.00151 -0.00063 0.00089 1.91608 A20 1.91318 0.00002 0.00725 0.00078 0.00803 1.92120 A21 1.90148 0.00004 -0.00339 0.00137 -0.00202 1.89947 A22 1.93101 -0.00001 -0.00161 -0.00002 -0.00162 1.92939 A23 1.90508 -0.00010 -0.00255 -0.00053 -0.00307 1.90201 A24 1.89754 0.00008 -0.00138 -0.00095 -0.00233 1.89521 A25 1.89733 0.00005 0.00207 0.00046 0.00254 1.89987 A26 1.92290 0.00011 -0.00266 0.00062 -0.00204 1.92086 A27 1.91382 -0.00012 -0.00004 -0.00128 -0.00132 1.91250 A28 1.89207 -0.00017 0.00026 0.00057 0.00083 1.89291 A29 1.91402 0.00025 0.00243 -0.00003 0.00240 1.91642 A30 1.92337 -0.00012 -0.00200 -0.00031 -0.00230 1.92106 A31 1.94473 0.00030 -0.00460 0.00451 -0.00009 1.94464 D1 1.10983 -0.00013 -0.00850 -0.00891 -0.01741 1.09242 D2 -0.96118 -0.00002 -0.00850 -0.01025 -0.01875 -0.97993 D3 -3.08100 0.00014 -0.00430 -0.00944 -0.01373 -3.09474 D4 -3.08204 -0.00012 -0.00899 -0.00857 -0.01757 -3.09961 D5 1.13013 -0.00001 -0.00899 -0.00992 -0.01891 1.11122 D6 -0.98969 0.00014 -0.00479 -0.00910 -0.01389 -1.00358 D7 -0.97742 -0.00016 -0.00973 -0.00964 -0.01937 -0.99679 D8 -3.04843 -0.00005 -0.00973 -0.01098 -0.02072 -3.06914 D9 1.11493 0.00011 -0.00553 -0.01016 -0.01570 1.09924 D10 -3.07857 -0.00012 -0.01065 -0.00412 -0.01481 -3.09338 D11 -0.98826 -0.00006 -0.01250 -0.00277 -0.01531 -1.00358 D12 1.11239 -0.00015 -0.01333 -0.00282 -0.01618 1.09621 D13 -1.04039 -0.00007 -0.00992 -0.00507 -0.01501 -1.05540 D14 1.04992 -0.00001 -0.01178 -0.00372 -0.01551 1.03440 D15 -3.13261 -0.00010 -0.01261 -0.00377 -0.01638 3.13419 D16 1.01597 0.00027 0.00729 0.00013 0.00746 1.02344 D17 3.10628 0.00033 0.00543 0.00148 0.00696 3.11324 D18 -1.07625 0.00024 0.00461 0.00143 0.00609 -1.07017 D19 -0.38869 0.00041 0.29744 0.01116 0.30865 -0.08004 D20 -2.56652 0.00064 0.28634 0.01532 0.30191 -2.26461 D21 1.70825 0.00032 0.28201 0.00934 0.29104 1.99929 D22 -3.13839 0.00014 -0.00194 0.01663 0.01469 -3.12370 D23 1.07057 0.00012 -0.00306 0.01536 0.01230 1.08287 D24 -1.02426 -0.00002 -0.00499 0.01523 0.01024 -1.01402 D25 -1.04560 0.00009 -0.00300 0.01614 0.01314 -1.03246 D26 -3.11982 0.00008 -0.00412 0.01487 0.01075 -3.10908 D27 1.06853 -0.00006 -0.00605 0.01474 0.00868 1.07721 D28 1.04450 0.00006 -0.00313 0.01565 0.01252 1.05702 D29 -1.02973 0.00005 -0.00425 0.01437 0.01012 -1.01960 D30 -3.12456 -0.00009 -0.00618 0.01425 0.00806 -3.11649 D31 1.06453 0.00002 -0.02012 0.00427 -0.01584 1.04869 D32 -3.13653 0.00015 -0.01611 0.00404 -0.01207 3.13458 D33 -1.05501 0.00003 -0.01551 0.00453 -0.01098 -1.06599 D34 -3.12759 -0.00006 -0.02179 0.00401 -0.01778 3.13782 D35 -1.04547 0.00007 -0.01778 0.00378 -0.01401 -1.05947 D36 1.03606 -0.00005 -0.01718 0.00427 -0.01291 1.02314 D37 -1.01965 -0.00009 -0.02607 0.00309 -0.02299 -1.04264 D38 1.06247 0.00005 -0.02207 0.00286 -0.01922 1.04325 D39 -3.13920 -0.00007 -0.02147 0.00335 -0.01812 3.12587 Item Value Threshold Converged? Maximum Force 0.000642 0.000015 NO RMS Force 0.000176 0.000010 NO Maximum Displacement 0.265634 0.000060 NO RMS Displacement 0.043576 0.000040 NO Predicted change in Energy=-3.508833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446213 -0.875784 -1.250594 2 1 0 0.521490 -0.242898 -2.135523 3 1 0 1.324108 -1.517270 -1.173897 4 1 0 -0.464149 -1.471210 -1.293572 5 6 0 -0.893432 0.875456 -0.101694 6 1 0 -0.868088 1.528784 0.776046 7 1 0 -0.784696 1.467140 -1.015532 8 6 0 1.579013 0.918557 0.013495 9 1 0 1.530188 1.536399 0.911123 10 1 0 2.484218 0.311402 0.032959 11 1 0 1.578033 1.549235 -0.876300 12 6 0 0.345647 -0.850196 1.210889 13 1 0 1.248177 -1.460508 1.244254 14 1 0 0.304454 -0.203519 2.088792 15 1 0 -0.535406 -1.488125 1.164544 16 7 0 0.383636 0.006211 -0.026626 17 8 0 -2.003860 0.065692 -0.176395 18 1 0 -2.559777 0.155421 0.609453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090555 0.000000 3 H 1.089993 1.786880 0.000000 4 H 1.088640 1.785810 1.792849 0.000000 5 C 2.486255 2.718305 3.433983 2.666777 0.000000 6 H 3.408315 3.680628 4.229237 3.666940 1.094490 7 H 2.657007 2.425847 3.657709 2.968831 1.094081 8 C 2.469983 2.661881 2.721787 3.404984 2.475502 9 H 3.415647 3.669526 3.703332 4.228920 2.708612 10 H 2.685216 2.976888 2.479193 3.691918 3.427070 11 H 2.702190 2.431803 3.091358 3.669838 2.676216 12 C 2.463669 3.405614 2.662626 2.704395 2.497212 13 H 2.685017 3.665179 2.420008 3.061492 3.443080 14 H 3.409331 4.230071 3.662073 3.692991 2.719808 15 H 2.677952 3.682127 2.987800 2.459207 2.705191 16 N 1.509944 2.128029 2.126431 2.122890 1.546650 17 O 2.836042 3.211044 3.817872 2.445580 1.376353 18 H 3.682273 4.145813 4.589422 3.264826 1.949586 6 7 8 9 10 6 H 0.000000 7 H 1.794577 0.000000 8 C 2.634799 2.635709 0.000000 9 H 2.402089 3.012555 1.090802 0.000000 10 H 3.643097 3.622274 1.090143 1.783805 0.000000 11 H 2.951978 2.368251 1.090638 1.788109 1.783299 12 C 2.705880 3.406563 2.466460 2.681199 2.703759 13 H 3.692380 4.220229 2.698920 3.028524 2.476833 14 H 2.469622 3.689740 2.681495 2.432415 3.040225 15 H 3.059959 3.680825 3.404086 3.671327 3.692819 16 N 2.128221 2.115952 1.504297 2.129655 2.123473 17 O 2.082729 2.038276 3.687874 3.979342 4.499672 18 H 2.185335 2.740820 4.250544 4.327345 5.079229 11 12 13 14 15 11 H 0.000000 12 C 3.410630 0.000000 13 H 3.696499 1.090025 0.000000 14 H 3.672319 1.091147 1.784343 0.000000 15 H 4.225781 1.088741 1.785577 1.791595 0.000000 16 N 2.128252 1.505429 2.124578 2.127264 2.120510 17 O 3.939634 2.878122 3.863065 3.245283 2.523652 18 H 4.612120 3.132807 4.185058 3.243625 2.665979 16 17 18 16 N 0.000000 17 O 2.392928 0.000000 18 H 3.015052 0.966775 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 0.459733 -0.454802 1.437358 2 1 0 0.504554 -1.544333 1.452297 3 1 0 1.353711 -0.037407 1.900683 4 1 0 -0.436958 -0.110800 1.949946 5 6 0 -0.900471 -0.530828 -0.642433 6 1 0 -0.875153 -0.212487 -1.689298 7 1 0 -0.821742 -1.620137 -0.577464 8 6 0 1.571910 -0.533126 -0.766671 9 1 0 1.524277 -0.175657 -1.796135 10 1 0 2.491375 -0.182914 -0.297259 11 1 0 1.540474 -1.623123 -0.746414 12 6 0 0.401745 1.513845 -0.042756 13 1 0 1.318853 1.877191 0.420974 14 1 0 0.360715 1.838130 -1.083793 15 1 0 -0.464707 1.879513 0.505792 16 7 0 0.397847 0.009079 0.001769 17 8 0 -1.992645 -0.079659 0.063223 18 1 0 -2.536665 0.515205 -0.470475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576721 2.6874947 2.6827326 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 285.0615142031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 -0.030883 -0.000169 -0.002029 Ang= -3.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394539713 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000223693 0.000129906 -0.000016595 2 1 0.000029563 -0.000000468 0.000004333 3 1 -0.000012785 -0.000002161 0.000036303 4 1 0.000024021 -0.000031973 -0.000009384 5 6 -0.000370850 0.000463813 0.000448447 6 1 0.000064193 0.000012709 -0.000385950 7 1 0.000297180 -0.000320762 -0.000048189 8 6 0.000000353 0.000016614 -0.000034491 9 1 -0.000027299 -0.000023413 -0.000014833 10 1 -0.000018548 0.000013794 -0.000029303 11 1 -0.000018311 -0.000010329 -0.000021020 12 6 -0.000159212 -0.000071512 -0.000015975 13 1 -0.000002611 0.000047269 -0.000019060 14 1 0.000016265 -0.000054372 -0.000002517 15 1 -0.000066300 0.000107018 -0.000003859 16 7 0.000386904 -0.000071477 0.000342700 17 8 -0.000735081 0.000477408 -0.000294293 18 1 0.000816208 -0.000682064 0.000063687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816208 RMS 0.000246908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773590 RMS 0.000155132 Search for a local minimum. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= 8.03D-05 DEPred=-3.51D-05 R=-2.29D+00 Trust test=-2.29D+00 RLast= 5.30D-01 DXMaxT set to 1.78D-01 ITU= -1 0 1 0 -1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 Eigenvalues --- 0.00196 0.00268 0.00289 0.00352 0.00622 Eigenvalues --- 0.04575 0.04938 0.05029 0.05746 0.05782 Eigenvalues --- 0.05818 0.05856 0.05867 0.06009 0.06055 Eigenvalues --- 0.06186 0.10232 0.13600 0.14217 0.14654 Eigenvalues --- 0.14887 0.15752 0.15962 0.15997 0.16001 Eigenvalues --- 0.16007 0.16039 0.16160 0.16358 0.19013 Eigenvalues --- 0.22948 0.27451 0.29979 0.31451 0.31842 Eigenvalues --- 0.34018 0.34109 0.34738 0.34754 0.34766 Eigenvalues --- 0.34816 0.34837 0.34884 0.35161 0.35278 Eigenvalues --- 0.35610 0.40412 0.53957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.60642571D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49876 0.48674 0.04157 -0.02707 Iteration 1 RMS(Cart)= 0.02393367 RMS(Int)= 0.00195927 Iteration 2 RMS(Cart)= 0.00198332 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06085 0.00000 0.00002 -0.00004 -0.00002 2.06083 R2 2.05979 -0.00001 0.00021 -0.00015 0.00006 2.05985 R3 2.05723 0.00000 -0.00015 0.00024 0.00009 2.05733 R4 2.85338 -0.00007 -0.00098 -0.00014 -0.00112 2.85226 R5 2.06829 -0.00030 -0.00041 -0.00020 -0.00061 2.06767 R6 2.06751 -0.00010 -0.00224 0.00033 -0.00191 2.06560 R7 2.92275 -0.00008 0.00932 0.00050 0.00981 2.93256 R8 2.60093 0.00007 -0.00440 0.00022 -0.00418 2.59675 R9 2.06132 -0.00002 0.00014 -0.00013 0.00001 2.06133 R10 2.06007 -0.00002 0.00008 -0.00004 0.00005 2.06012 R11 2.06101 0.00001 0.00006 -0.00002 0.00004 2.06104 R12 2.84271 -0.00006 -0.00095 0.00010 -0.00085 2.84186 R13 2.05985 -0.00003 0.00015 -0.00009 0.00007 2.05992 R14 2.06197 -0.00003 0.00013 -0.00005 0.00008 2.06205 R15 2.05742 -0.00001 0.00059 -0.00020 0.00039 2.05781 R16 2.84485 -0.00004 -0.00186 0.00016 -0.00170 2.84315 R17 1.82694 -0.00048 -0.00023 0.00018 -0.00004 1.82690 A1 1.92095 0.00001 0.00001 -0.00037 -0.00036 1.92059 A2 1.92101 0.00000 -0.00104 0.00050 -0.00054 1.92047 A3 1.89825 0.00001 0.00016 0.00010 0.00026 1.89852 A4 1.93307 -0.00002 0.00066 -0.00061 0.00005 1.93313 A5 1.89664 -0.00006 -0.00009 0.00077 0.00069 1.89733 A6 1.89318 0.00005 0.00030 -0.00038 -0.00007 1.89311 A7 1.92274 0.00000 0.00270 -0.00034 0.00236 1.92510 A8 1.85192 0.00001 -0.00242 0.00006 -0.00231 1.84961 A9 1.99698 0.00034 0.00458 -0.00133 0.00328 2.00026 A10 1.83633 -0.00001 -0.00404 0.00084 -0.00322 1.83310 A11 1.93160 0.00024 -0.01294 0.00121 -0.01176 1.91984 A12 1.91574 -0.00063 0.01205 -0.00032 0.01175 1.92749 A13 1.91552 0.00002 -0.00002 0.00007 0.00005 1.91557 A14 1.92175 0.00003 -0.00060 0.00028 -0.00032 1.92143 A15 1.90700 -0.00003 0.00005 0.00010 0.00014 1.90714 A16 1.91493 0.00000 -0.00007 -0.00011 -0.00018 1.91475 A17 1.89919 0.00001 0.00129 -0.00049 0.00080 1.90000 A18 1.90524 -0.00004 -0.00063 0.00014 -0.00049 1.90475 A19 1.91608 -0.00001 -0.00051 -0.00043 -0.00094 1.91514 A20 1.92120 0.00009 -0.00415 0.00068 -0.00346 1.91774 A21 1.89947 -0.00004 0.00113 -0.00003 0.00110 1.90057 A22 1.92939 -0.00002 0.00082 -0.00010 0.00073 1.93012 A23 1.90201 0.00007 0.00159 -0.00029 0.00130 1.90331 A24 1.89521 -0.00009 0.00118 0.00017 0.00135 1.89656 A25 1.89987 -0.00008 -0.00130 -0.00025 -0.00155 1.89832 A26 1.92086 -0.00002 0.00107 -0.00002 0.00105 1.92191 A27 1.91250 0.00003 0.00064 -0.00035 0.00029 1.91279 A28 1.89291 0.00007 -0.00043 -0.00021 -0.00065 1.89226 A29 1.91642 -0.00010 -0.00130 0.00130 0.00001 1.91643 A30 1.92106 0.00009 0.00127 -0.00046 0.00081 1.92187 A31 1.94464 -0.00017 0.00016 0.00043 0.00059 1.94524 D1 1.09242 0.00008 0.00794 0.00093 0.00887 1.10129 D2 -0.97993 0.00005 0.00862 0.00135 0.00997 -0.96996 D3 -3.09474 -0.00007 0.00595 0.00216 0.00811 -3.08663 D4 -3.09961 0.00007 0.00799 0.00100 0.00899 -3.09062 D5 1.11122 0.00004 0.00867 0.00142 0.01009 1.12131 D6 -1.00358 -0.00008 0.00600 0.00223 0.00822 -0.99536 D7 -0.99679 0.00004 0.00892 0.00049 0.00941 -0.98738 D8 -3.06914 0.00002 0.00960 0.00091 0.01051 -3.05863 D9 1.09924 -0.00010 0.00693 0.00172 0.00865 1.10789 D10 -3.09338 0.00000 0.00668 0.00476 0.01143 -3.08194 D11 -1.00358 -0.00003 0.00696 0.00447 0.01143 -0.99215 D12 1.09621 0.00007 0.00747 0.00455 0.01203 1.10823 D13 -1.05540 0.00001 0.00681 0.00479 0.01159 -1.04381 D14 1.03440 -0.00002 0.00709 0.00450 0.01159 1.04599 D15 3.13419 0.00007 0.00760 0.00459 0.01218 -3.13682 D16 1.02344 -0.00004 -0.00466 0.00653 0.00187 1.02531 D17 3.11324 -0.00007 -0.00438 0.00624 0.00187 3.11511 D18 -1.07017 0.00002 -0.00387 0.00632 0.00247 -1.06770 D19 -0.08004 -0.00031 -0.16191 -0.00344 -0.16531 -0.24535 D20 -2.26461 -0.00077 -0.15847 -0.00293 -0.16140 -2.42600 D21 1.99929 -0.00053 -0.15300 -0.00447 -0.15751 1.84177 D22 -3.12370 -0.00005 -0.00729 0.00895 0.00166 -3.12204 D23 1.08287 0.00001 -0.00607 0.00939 0.00331 1.08618 D24 -1.01402 0.00003 -0.00498 0.00820 0.00322 -1.01080 D25 -1.03246 -0.00004 -0.00651 0.00880 0.00229 -1.03017 D26 -3.10908 0.00003 -0.00529 0.00924 0.00394 -3.10513 D27 1.07721 0.00005 -0.00420 0.00805 0.00385 1.08106 D28 1.05702 -0.00005 -0.00620 0.00846 0.00226 1.05928 D29 -1.01960 0.00002 -0.00499 0.00890 0.00391 -1.01569 D30 -3.11649 0.00004 -0.00390 0.00771 0.00382 -3.11267 D31 1.04869 0.00005 0.00810 0.00030 0.00840 1.05709 D32 3.13458 -0.00009 0.00610 0.00058 0.00668 3.14126 D33 -1.06599 0.00000 0.00555 0.00084 0.00639 -1.05960 D34 3.13782 0.00005 0.00910 -0.00041 0.00868 -3.13668 D35 -1.05947 -0.00008 0.00710 -0.00013 0.00697 -1.05251 D36 1.02314 0.00000 0.00654 0.00013 0.00667 1.02982 D37 -1.04264 0.00002 0.01176 -0.00060 0.01115 -1.03149 D38 1.04325 -0.00011 0.00976 -0.00032 0.00943 1.05268 D39 3.12587 -0.00003 0.00920 -0.00006 0.00914 3.13501 Item Value Threshold Converged? Maximum Force 0.000774 0.000015 NO RMS Force 0.000155 0.000010 NO Maximum Displacement 0.133649 0.000060 NO RMS Displacement 0.023777 0.000040 NO Predicted change in Energy=-1.195620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443945 -0.873757 -1.250909 2 1 0 0.533376 -0.242178 -2.135440 3 1 0 1.313548 -1.525723 -1.167956 4 1 0 -0.473173 -1.458237 -1.301123 5 6 0 -0.895833 0.885440 -0.109155 6 1 0 -0.863129 1.546781 0.761912 7 1 0 -0.784280 1.464623 -1.029427 8 6 0 1.579645 0.917370 0.015241 9 1 0 1.531247 1.534252 0.913559 10 1 0 2.483607 0.308322 0.034766 11 1 0 1.581147 1.549411 -0.873609 12 6 0 0.336144 -0.845977 1.209275 13 1 0 1.239213 -1.455019 1.251301 14 1 0 0.286551 -0.199643 2.087050 15 1 0 -0.541572 -1.488358 1.156679 16 7 0 0.382092 0.008774 -0.028019 17 8 0 -2.016617 0.094009 -0.184910 18 1 0 -2.500143 0.084697 0.652184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090544 0.000000 3 H 1.090023 1.786668 0.000000 4 H 1.088690 1.785505 1.792948 0.000000 5 C 2.488650 2.723966 3.437460 2.663128 0.000000 6 H 3.408649 3.680386 4.231146 3.665830 1.094166 7 H 2.650587 2.423355 3.655440 2.951901 1.093068 8 C 2.470037 2.657943 2.727538 3.404466 2.478807 9 H 3.415502 3.667130 3.707228 4.228180 2.712493 10 H 2.685235 2.969216 2.485819 3.694303 3.431384 11 H 2.703206 2.428957 3.100757 3.667280 2.675944 12 C 2.462701 3.404496 2.658684 2.707758 2.500766 13 H 2.689121 3.665952 2.421432 3.073621 3.447754 14 H 3.408984 4.229912 3.661731 3.693366 2.720066 15 H 2.673099 3.680560 2.974357 2.458937 2.713440 16 N 1.509352 2.127695 2.126440 2.122355 1.551844 17 O 2.850841 3.228011 3.831438 2.457156 1.374140 18 H 3.634289 4.132788 4.522235 3.210087 1.947983 6 7 8 9 10 6 H 0.000000 7 H 1.794955 0.000000 8 C 2.630745 2.641772 0.000000 9 H 2.399206 3.023526 1.090807 0.000000 10 H 3.641862 3.626103 1.090169 1.783864 0.000000 11 H 2.940989 2.372069 1.090657 1.787929 1.783223 12 C 2.713610 3.406760 2.466051 2.679778 2.706192 13 H 3.697315 4.221440 2.696658 3.022431 2.477467 14 H 2.475430 3.691733 2.685554 2.435722 3.049090 15 H 3.077549 3.682128 3.404404 3.673126 3.693028 16 N 2.130735 2.117248 1.503846 2.129369 2.123685 17 O 2.082680 2.027424 3.694738 3.983501 4.510677 18 H 2.197623 2.770596 4.212329 4.292043 5.026826 11 12 13 14 15 11 H 0.000000 12 C 3.409739 0.000000 13 H 3.695776 1.090060 0.000000 14 H 3.674326 1.091190 1.783818 0.000000 15 H 4.225641 1.088946 1.783609 1.792251 0.000000 16 N 2.127514 1.504529 2.124619 2.127459 2.120865 17 O 3.941625 2.891853 3.881059 3.248480 2.545487 18 H 4.596777 3.036615 4.088087 3.147278 2.562229 16 17 18 16 N 0.000000 17 O 2.405345 0.000000 18 H 2.962385 0.966753 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 0.463374 -0.384939 1.457560 2 1 0 0.517075 -1.472097 1.524562 3 1 0 1.353063 0.061121 1.902122 4 1 0 -0.437126 -0.024798 1.952175 5 6 0 -0.904563 -0.563000 -0.613773 6 1 0 -0.874150 -0.305183 -1.676695 7 1 0 -0.827923 -1.645604 -0.483801 8 6 0 1.570889 -0.569631 -0.742527 9 1 0 1.522078 -0.259937 -1.787308 10 1 0 2.492426 -0.200971 -0.291608 11 1 0 1.536618 -1.657482 -0.672253 12 6 0 0.402854 1.509550 -0.114746 13 1 0 1.323938 1.895689 0.321982 14 1 0 0.351590 1.784787 -1.169408 15 1 0 -0.456626 1.903010 0.425889 16 7 0 0.399709 0.009566 0.002068 17 8 0 -2.003071 -0.085422 0.059622 18 1 0 -2.469687 0.585999 -0.456202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5535072 2.6810797 2.6748024 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9207424575 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.023725 -0.000488 0.000587 Ang= 2.72 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) = -289.394702125 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.000074027 0.000066927 -0.000004544 2 1 0.000023459 -0.000005297 -0.000003639 3 1 -0.000004321 -0.000016573 0.000004898 4 1 0.000005416 -0.000029492 -0.000005331 5 6 -0.000132144 0.000014425 0.000162661 6 1 0.000014863 0.000042004 -0.000072463 7 1 0.000027938 -0.000105710 -0.000011265 8 6 0.000009352 0.000026944 0.000028642 9 1 -0.000008765 -0.000007101 -0.000007448 10 1 0.000000177 0.000002543 -0.000020269 11 1 0.000006601 0.000003464 -0.000012732 12 6 -0.000062301 -0.000046048 -0.000030677 13 1 0.000012613 0.000042853 -0.000006432 14 1 -0.000000624 -0.000003199 0.000019457 15 1 -0.000033735 0.000041050 -0.000009294 16 7 0.000111566 -0.000047542 0.000048176 17 8 -0.000068545 0.000138511 -0.000085086 18 1 0.000172478 -0.000117759 0.000005347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172478 RMS 0.000058021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152711 RMS 0.000036624 Search for a local minimum. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 DE= -1.62D-04 DEPred=-1.20D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 3.0000D-01 8.5363D-01 Trust test= 1.36D+00 RLast= 2.85D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 0 1 0 -1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 Eigenvalues --- 0.00184 0.00261 0.00287 0.00302 0.00627 Eigenvalues --- 0.04559 0.04959 0.05015 0.05703 0.05768 Eigenvalues --- 0.05812 0.05851 0.05870 0.05961 0.06041 Eigenvalues --- 0.06175 0.10286 0.13676 0.14510 0.14875 Eigenvalues --- 0.14984 0.15880 0.15967 0.15998 0.16002 Eigenvalues --- 0.16012 0.16036 0.16142 0.16371 0.19134 Eigenvalues --- 0.23785 0.28464 0.31040 0.31829 0.33111 Eigenvalues --- 0.33982 0.34134 0.34746 0.34754 0.34769 Eigenvalues --- 0.34818 0.34837 0.34884 0.35209 0.35381 Eigenvalues --- 0.35601 0.41251 0.53945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.43935780D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25504 -0.27098 0.02778 -0.06135 0.04952 Iteration 1 RMS(Cart)= 0.00513294 RMS(Int)= 0.00006599 Iteration 2 RMS(Cart)= 0.00006637 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 0.00000 0.00002 -0.00002 0.00000 2.06082 R2 2.05985 0.00001 0.00005 -0.00002 0.00002 2.05987 R3 2.05733 0.00001 0.00004 0.00004 0.00008 2.05741 R4 2.85226 0.00000 -0.00027 0.00009 -0.00019 2.85207 R5 2.06767 -0.00003 -0.00003 0.00002 0.00000 2.06767 R6 2.06560 -0.00004 -0.00035 -0.00008 -0.00043 2.06517 R7 2.93256 -0.00003 0.00185 0.00001 0.00187 2.93443 R8 2.59675 -0.00009 -0.00088 -0.00020 -0.00108 2.59567 R9 2.06133 -0.00001 0.00001 -0.00005 -0.00003 2.06130 R10 2.06012 0.00000 0.00004 -0.00003 0.00001 2.06013 R11 2.06104 0.00001 0.00003 0.00001 0.00004 2.06108 R12 2.84186 0.00002 -0.00010 0.00004 -0.00006 2.84180 R13 2.05992 -0.00001 0.00005 -0.00008 -0.00002 2.05989 R14 2.06205 0.00001 0.00004 0.00004 0.00008 2.06213 R15 2.05781 0.00000 0.00006 0.00001 0.00007 2.05788 R16 2.84315 -0.00004 -0.00032 -0.00011 -0.00043 2.84272 R17 1.82690 -0.00008 0.00003 0.00003 0.00005 1.82695 A1 1.92059 -0.00001 -0.00002 -0.00021 -0.00023 1.92036 A2 1.92047 0.00000 -0.00011 0.00014 0.00003 1.92050 A3 1.89852 0.00001 0.00004 0.00014 0.00018 1.89869 A4 1.93313 -0.00002 0.00006 -0.00033 -0.00027 1.93286 A5 1.89733 -0.00001 0.00009 0.00010 0.00019 1.89752 A6 1.89311 0.00003 -0.00005 0.00018 0.00013 1.89323 A7 1.92510 0.00000 0.00048 -0.00001 0.00047 1.92557 A8 1.84961 0.00002 -0.00039 0.00026 -0.00013 1.84948 A9 2.00026 0.00008 0.00077 0.00015 0.00093 2.00119 A10 1.83310 0.00000 -0.00075 0.00005 -0.00072 1.83239 A11 1.91984 0.00002 -0.00247 -0.00025 -0.00272 1.91712 A12 1.92749 -0.00013 0.00235 -0.00018 0.00217 1.92966 A13 1.91557 0.00001 -0.00001 0.00011 0.00010 1.91567 A14 1.92143 0.00000 -0.00009 0.00004 -0.00004 1.92138 A15 1.90714 -0.00001 0.00004 0.00000 0.00003 1.90718 A16 1.91475 -0.00001 -0.00006 -0.00013 -0.00019 1.91456 A17 1.90000 0.00000 0.00024 -0.00012 0.00012 1.90011 A18 1.90475 0.00000 -0.00013 0.00011 -0.00002 1.90473 A19 1.91514 0.00000 -0.00014 -0.00014 -0.00028 1.91486 A20 1.91774 0.00005 -0.00068 0.00044 -0.00025 1.91749 A21 1.90057 -0.00003 0.00009 -0.00009 0.00000 1.90057 A22 1.93012 0.00000 0.00016 -0.00010 0.00006 1.93018 A23 1.90331 0.00003 0.00025 0.00002 0.00027 1.90358 A24 1.89656 -0.00004 0.00033 -0.00013 0.00020 1.89677 A25 1.89832 -0.00001 -0.00035 0.00000 -0.00035 1.89797 A26 1.92191 -0.00001 0.00018 0.00022 0.00040 1.92231 A27 1.91279 0.00001 0.00012 -0.00007 0.00005 1.91285 A28 1.89226 0.00002 -0.00015 0.00007 -0.00008 1.89218 A29 1.91643 -0.00005 0.00014 -0.00045 -0.00031 1.91612 A30 1.92187 0.00003 0.00005 0.00022 0.00028 1.92215 A31 1.94524 -0.00009 -0.00010 -0.00013 -0.00023 1.94501 D1 1.10129 0.00004 0.00328 0.00042 0.00370 1.10499 D2 -0.96996 0.00002 0.00358 0.00020 0.00378 -0.96618 D3 -3.08663 -0.00002 0.00332 -0.00017 0.00315 -3.08348 D4 -3.09062 0.00003 0.00334 0.00030 0.00364 -3.08698 D5 1.12131 0.00001 0.00363 0.00009 0.00372 1.12503 D6 -0.99536 -0.00003 0.00337 -0.00029 0.00308 -0.99227 D7 -0.98738 0.00002 0.00343 0.00007 0.00350 -0.98388 D8 -3.05863 0.00000 0.00372 -0.00015 0.00357 -3.05506 D9 1.10789 -0.00004 0.00346 -0.00052 0.00294 1.11083 D10 -3.08194 0.00001 0.00379 0.00087 0.00466 -3.07728 D11 -0.99215 0.00001 0.00372 0.00117 0.00489 -0.98726 D12 1.10823 0.00003 0.00377 0.00122 0.00499 1.11322 D13 -1.04381 0.00002 0.00382 0.00099 0.00481 -1.03900 D14 1.04599 0.00002 0.00374 0.00130 0.00504 1.05103 D15 -3.13682 0.00004 0.00380 0.00134 0.00514 -3.13167 D16 1.02531 -0.00002 0.00165 0.00063 0.00228 1.02759 D17 3.11511 -0.00002 0.00158 0.00094 0.00251 3.11762 D18 -1.06770 0.00000 0.00163 0.00098 0.00261 -1.06508 D19 -0.24535 -0.00008 -0.03109 -0.00024 -0.03133 -0.27668 D20 -2.42600 -0.00015 -0.03033 -0.00014 -0.03045 -2.45646 D21 1.84177 -0.00009 -0.02929 0.00006 -0.02924 1.81253 D22 -3.12204 -0.00001 0.00005 0.00177 0.00182 -3.12021 D23 1.08618 -0.00001 0.00046 0.00160 0.00207 1.08825 D24 -1.01080 0.00002 0.00036 0.00197 0.00233 -1.00848 D25 -1.03017 0.00000 0.00021 0.00182 0.00203 -1.02814 D26 -3.10513 0.00000 0.00062 0.00165 0.00228 -3.10286 D27 1.08106 0.00003 0.00052 0.00202 0.00254 1.08360 D28 1.05928 -0.00001 0.00021 0.00165 0.00187 1.06114 D29 -1.01569 -0.00001 0.00062 0.00149 0.00211 -1.01358 D30 -3.11267 0.00002 0.00052 0.00185 0.00237 -3.11030 D31 1.05709 0.00002 0.00171 0.00203 0.00373 1.06082 D32 3.14126 -0.00001 0.00144 0.00171 0.00315 -3.13877 D33 -1.05960 0.00001 0.00137 0.00166 0.00303 -1.05657 D34 -3.13668 0.00002 0.00174 0.00181 0.00355 -3.13313 D35 -1.05251 -0.00002 0.00147 0.00149 0.00296 -1.04954 D36 1.02982 0.00000 0.00140 0.00144 0.00284 1.03266 D37 -1.03149 0.00000 0.00229 0.00163 0.00391 -1.02758 D38 1.05268 -0.00003 0.00202 0.00131 0.00333 1.05601 D39 3.13501 -0.00001 0.00195 0.00126 0.00321 3.13821 Item Value Threshold Converged? Maximum Force 0.000153 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.023965 0.000060 NO RMS Displacement 0.005122 0.000040 NO Predicted change in Energy=-6.471192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443564 -0.873298 -1.251132 2 1 0 0.537603 -0.242089 -2.135446 3 1 0 1.310523 -1.528552 -1.166266 4 1 0 -0.475490 -1.454595 -1.303777 5 6 0 -0.896334 0.887136 -0.110519 6 1 0 -0.861250 1.551889 0.757852 7 1 0 -0.785571 1.461942 -1.033357 8 6 0 1.579778 0.917259 0.015824 9 1 0 1.532089 1.532689 0.915156 10 1 0 2.483593 0.307931 0.033698 11 1 0 1.581061 1.550796 -0.871987 12 6 0 0.334044 -0.845295 1.208754 13 1 0 1.238136 -1.452606 1.253435 14 1 0 0.280917 -0.199137 2.086504 15 1 0 -0.542172 -1.489590 1.153878 16 7 0 0.381871 0.009226 -0.028352 17 8 0 -2.018938 0.099066 -0.183986 18 1 0 -2.487657 0.072016 0.661140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090541 0.000000 3 H 1.090036 1.786534 0.000000 4 H 1.088732 1.785553 1.792825 0.000000 5 C 2.489067 2.726107 3.438076 2.661706 0.000000 6 H 3.408825 3.680533 4.231777 3.665797 1.094164 7 H 2.647933 2.422626 3.654358 2.945414 1.092841 8 C 2.470275 2.656725 2.729803 3.404580 2.479517 9 H 3.415621 3.666745 3.708450 4.228227 2.714035 10 H 2.684737 2.965567 2.487705 3.694795 3.432228 11 H 2.704419 2.428904 3.105185 3.667181 2.675401 12 C 2.462482 3.404257 2.657267 2.709133 2.501125 13 H 2.690687 3.666144 2.421974 3.078287 3.448292 14 H 3.408924 4.229965 3.661687 3.693553 2.718974 15 H 2.671248 3.679922 2.969354 2.458808 2.715319 16 N 1.509253 2.127735 2.126500 2.122392 1.552832 17 O 2.854507 3.234268 3.833970 2.459680 1.373569 18 H 3.625253 4.131798 4.508592 3.200040 1.947354 6 7 8 9 10 6 H 0.000000 7 H 1.795062 0.000000 8 C 2.629064 2.644303 0.000000 9 H 2.398579 3.028738 1.090791 0.000000 10 H 3.641401 3.627366 1.090175 1.783917 0.000000 11 H 2.936198 2.373791 1.090678 1.787906 1.783127 12 C 2.716345 3.406456 2.466076 2.678865 2.707628 13 H 3.698649 4.221303 2.695303 3.018745 2.477582 14 H 2.477085 3.691899 2.687210 2.436536 3.053345 15 H 3.083706 3.681682 3.404521 3.673379 3.693392 16 N 2.131496 2.117390 1.503815 2.129354 2.123749 17 O 2.082786 2.024860 3.695961 3.984116 4.512627 18 H 2.201040 2.774944 4.204153 4.284443 5.016241 11 12 13 14 15 11 H 0.000000 12 C 3.409661 0.000000 13 H 3.695326 1.090048 0.000000 14 H 3.674957 1.091233 1.783664 0.000000 15 H 4.225659 1.088982 1.783473 1.792355 0.000000 16 N 2.127490 1.504302 2.124410 2.127493 2.120843 17 O 3.942190 2.892761 3.883606 3.245518 2.548440 18 H 4.592575 3.017174 4.069007 3.125730 2.542895 16 17 18 16 N 0.000000 17 O 2.407526 0.000000 18 H 2.951870 0.966782 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 0.465160 -0.375064 1.460119 2 1 0 0.523432 -1.461511 1.534393 3 1 0 1.352871 0.077492 1.902091 4 1 0 -0.436841 -0.015364 1.952407 5 6 0 -0.905211 -0.568406 -0.608735 6 1 0 -0.873691 -0.322001 -1.674327 7 1 0 -0.829259 -1.649303 -0.466625 8 6 0 1.570825 -0.573561 -0.739963 9 1 0 1.521692 -0.269142 -1.786261 10 1 0 2.492721 -0.203110 -0.291235 11 1 0 1.536264 -1.661058 -0.664226 12 6 0 0.401426 1.508611 -0.124660 13 1 0 1.324045 1.898452 0.305459 14 1 0 0.345527 1.777040 -1.180885 15 1 0 -0.455913 1.905171 0.417181 16 7 0 0.400127 0.009666 0.002176 17 8 0 -2.004813 -0.086534 0.058622 18 1 0 -2.456428 0.598462 -0.452742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527885 2.6801117 2.6735466 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9014140634 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003307 -0.000266 -0.000186 Ang= 0.38 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) = -289.394707246 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000012347 0.000024977 -0.000011369 2 1 0.000007020 0.000005379 0.000003699 3 1 0.000005024 -0.000010112 0.000008071 4 1 0.000002289 -0.000001659 0.000009408 5 6 0.000019243 0.000034287 -0.000033028 6 1 0.000011647 -0.000008461 0.000000305 7 1 0.000019514 0.000013434 -0.000001352 8 6 0.000006369 0.000000448 0.000007032 9 1 -0.000008551 -0.000003311 -0.000000265 10 1 0.000002447 -0.000003876 -0.000005797 11 1 -0.000006292 -0.000001414 -0.000007203 12 6 -0.000007014 -0.000026099 0.000005343 13 1 0.000005521 0.000004038 0.000006968 14 1 0.000001195 0.000000458 0.000005607 15 1 -0.000002103 0.000009633 0.000001849 16 7 -0.000020417 0.000011168 -0.000007861 17 8 -0.000025834 -0.000045332 0.000037994 18 1 0.000002290 -0.000003559 -0.000019400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045332 RMS 0.000014381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045923 RMS 0.000010387 Search for a local minimum. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 DE= -5.12D-06 DEPred=-6.47D-06 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 5.0454D-01 1.6963D-01 Trust test= 7.91D-01 RLast= 5.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 0 1 0 -1 1 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 Eigenvalues --- 0.00194 0.00260 0.00292 0.00386 0.00641 Eigenvalues --- 0.04558 0.04963 0.05045 0.05690 0.05762 Eigenvalues --- 0.05808 0.05848 0.05854 0.05958 0.06036 Eigenvalues --- 0.06183 0.10284 0.13675 0.14508 0.14872 Eigenvalues --- 0.15001 0.15881 0.15956 0.15977 0.15999 Eigenvalues --- 0.16004 0.16034 0.16151 0.16383 0.19135 Eigenvalues --- 0.23800 0.28078 0.30957 0.31833 0.32685 Eigenvalues --- 0.33966 0.34162 0.34745 0.34754 0.34765 Eigenvalues --- 0.34821 0.34836 0.34885 0.35211 0.35256 Eigenvalues --- 0.35602 0.41074 0.54004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.01531813D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95852 0.09370 -0.03365 -0.02052 0.00195 Iteration 1 RMS(Cart)= 0.00037545 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00000 0.00000 0.00001 0.00001 2.06083 R2 2.05987 0.00001 -0.00001 0.00004 0.00003 2.05990 R3 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R4 2.85207 -0.00002 0.00000 -0.00005 -0.00006 2.85202 R5 2.06767 0.00000 -0.00002 0.00000 -0.00002 2.06765 R6 2.06517 0.00001 0.00001 0.00000 0.00000 2.06518 R7 2.93443 -0.00003 0.00006 -0.00005 0.00002 2.93444 R8 2.59567 0.00005 0.00001 0.00008 0.00009 2.59576 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06013 0.00000 0.00000 0.00002 0.00001 2.06015 R11 2.06108 0.00001 0.00000 0.00002 0.00002 2.06110 R12 2.84180 -0.00001 -0.00001 0.00000 -0.00001 2.84179 R13 2.05989 0.00000 0.00000 0.00002 0.00001 2.05990 R14 2.06213 0.00000 -0.00001 0.00003 0.00002 2.06215 R15 2.05788 0.00000 -0.00001 0.00000 -0.00001 2.05787 R16 2.84272 0.00002 0.00001 0.00006 0.00006 2.84278 R17 1.82695 -0.00002 0.00000 -0.00004 -0.00004 1.82692 A1 1.92036 0.00001 -0.00001 0.00005 0.00004 1.92040 A2 1.92050 0.00001 0.00001 0.00010 0.00011 1.92060 A3 1.89869 -0.00001 0.00000 -0.00002 -0.00002 1.89867 A4 1.93286 0.00000 -0.00001 -0.00002 -0.00004 1.93282 A5 1.89752 0.00000 0.00003 -0.00008 -0.00005 1.89747 A6 1.89323 -0.00001 -0.00001 -0.00003 -0.00004 1.89319 A7 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A8 1.84948 0.00000 -0.00002 -0.00009 -0.00012 1.84936 A9 2.00119 0.00002 -0.00004 0.00007 0.00003 2.00122 A10 1.83239 0.00000 0.00002 -0.00005 -0.00002 1.83237 A11 1.91712 0.00003 0.00002 0.00008 0.00011 1.91723 A12 1.92966 -0.00004 0.00002 -0.00003 -0.00001 1.92965 A13 1.91567 0.00001 0.00000 0.00007 0.00008 1.91575 A14 1.92138 0.00001 0.00001 0.00002 0.00003 1.92141 A15 1.90718 -0.00001 0.00000 -0.00004 -0.00004 1.90713 A16 1.91456 0.00000 0.00000 -0.00001 -0.00001 1.91455 A17 1.90011 0.00000 -0.00002 0.00005 0.00003 1.90014 A18 1.90473 -0.00001 0.00000 -0.00009 -0.00009 1.90465 A19 1.91486 -0.00001 -0.00002 -0.00004 -0.00006 1.91480 A20 1.91749 0.00001 -0.00001 0.00008 0.00007 1.91756 A21 1.90057 0.00000 0.00002 0.00000 0.00002 1.90058 A22 1.93018 0.00000 0.00000 -0.00002 -0.00002 1.93016 A23 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A24 1.89677 0.00000 0.00002 -0.00002 0.00000 1.89676 A25 1.89797 0.00000 -0.00001 -0.00005 -0.00007 1.89790 A26 1.92231 0.00000 0.00000 -0.00005 -0.00005 1.92225 A27 1.91285 0.00000 -0.00001 0.00005 0.00003 1.91288 A28 1.89218 0.00000 -0.00002 0.00004 0.00002 1.89220 A29 1.91612 0.00000 0.00006 -0.00004 0.00002 1.91613 A30 1.92215 0.00000 -0.00001 0.00006 0.00005 1.92220 A31 1.94501 0.00001 0.00003 0.00003 0.00006 1.94507 D1 1.10499 0.00000 -0.00011 0.00083 0.00072 1.10572 D2 -0.96618 0.00000 -0.00008 0.00085 0.00077 -0.96541 D3 -3.08348 0.00000 -0.00005 0.00077 0.00072 -3.08276 D4 -3.08698 0.00000 -0.00010 0.00084 0.00073 -3.08625 D5 1.12503 0.00001 -0.00007 0.00085 0.00078 1.12580 D6 -0.99227 0.00000 -0.00005 0.00078 0.00073 -0.99155 D7 -0.98388 0.00000 -0.00011 0.00074 0.00063 -0.98325 D8 -3.05506 0.00000 -0.00008 0.00076 0.00068 -3.05438 D9 1.11083 0.00000 -0.00006 0.00069 0.00063 1.11145 D10 -3.07728 0.00000 0.00003 0.00025 0.00028 -3.07700 D11 -0.98726 0.00000 0.00001 0.00018 0.00019 -0.98707 D12 1.11322 0.00000 0.00002 0.00025 0.00028 1.11350 D13 -1.03900 0.00000 0.00004 0.00018 0.00022 -1.03878 D14 1.05103 -0.00001 0.00001 0.00011 0.00013 1.05116 D15 -3.13167 -0.00001 0.00003 0.00019 0.00021 -3.13146 D16 1.02759 0.00001 0.00009 0.00024 0.00033 1.02792 D17 3.11762 0.00000 0.00007 0.00017 0.00024 3.11785 D18 -1.06508 0.00001 0.00008 0.00024 0.00032 -1.06476 D19 -0.27668 0.00002 -0.00123 0.00019 -0.00103 -0.27771 D20 -2.45646 -0.00001 -0.00121 0.00007 -0.00114 -2.45760 D21 1.81253 -0.00001 -0.00128 0.00010 -0.00117 1.81136 D22 -3.12021 0.00000 0.00028 -0.00005 0.00024 -3.11998 D23 1.08825 0.00000 0.00031 0.00003 0.00034 1.08859 D24 -1.00848 0.00000 0.00026 0.00002 0.00028 -1.00820 D25 -1.02814 0.00000 0.00028 0.00005 0.00032 -1.02781 D26 -3.10286 0.00001 0.00031 0.00012 0.00042 -3.10243 D27 1.08360 0.00000 0.00025 0.00011 0.00036 1.08396 D28 1.06114 0.00000 0.00027 0.00001 0.00028 1.06142 D29 -1.01358 0.00000 0.00030 0.00008 0.00038 -1.01320 D30 -3.11030 0.00000 0.00024 0.00007 0.00032 -3.10999 D31 1.06082 0.00000 -0.00006 0.00017 0.00011 1.06093 D32 -3.13877 0.00000 -0.00005 0.00011 0.00005 -3.13872 D33 -1.05657 0.00000 -0.00004 0.00016 0.00012 -1.05645 D34 -3.13313 0.00000 -0.00008 0.00012 0.00004 -3.13309 D35 -1.04954 0.00000 -0.00007 0.00006 -0.00001 -1.04955 D36 1.03266 0.00000 -0.00006 0.00012 0.00006 1.03272 D37 -1.02758 0.00000 -0.00007 0.00009 0.00002 -1.02756 D38 1.05601 -0.00001 -0.00006 0.00003 -0.00004 1.05597 D39 3.13821 0.00000 -0.00005 0.00008 0.00003 3.13824 Item Value Threshold Converged? Maximum Force 0.000046 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.001534 0.000060 NO RMS Displacement 0.000375 0.000040 NO Predicted change in Energy=-8.348181D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443576 -0.873204 -1.251143 2 1 0 0.538415 -0.241979 -2.135365 3 1 0 1.310118 -1.528983 -1.165859 4 1 0 -0.475782 -1.453987 -1.304165 5 6 0 -0.896366 0.887165 -0.110651 6 1 0 -0.861110 1.552062 0.757590 7 1 0 -0.785607 1.461791 -1.033605 8 6 0 1.579762 0.917280 0.015794 9 1 0 1.532181 1.532516 0.915262 10 1 0 2.483604 0.307968 0.033318 11 1 0 1.580802 1.550981 -0.871912 12 6 0 0.333938 -0.845275 1.208769 13 1 0 1.238060 -1.452541 1.253567 14 1 0 0.280739 -0.199111 2.086524 15 1 0 -0.542281 -1.489555 1.153838 16 7 0 0.381848 0.009264 -0.028361 17 8 0 -2.019013 0.099045 -0.183803 18 1 0 -2.487116 0.071350 0.661622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090545 0.000000 3 H 1.090053 1.786575 0.000000 4 H 1.088732 1.785623 1.792817 0.000000 5 C 2.488988 2.726357 3.437994 2.661270 0.000000 6 H 3.408684 3.680548 4.231634 3.665466 1.094155 7 H 2.647718 2.422754 3.654351 2.944648 1.092844 8 C 2.470199 2.656270 2.730058 3.404477 2.479537 9 H 3.415532 3.666432 3.708524 4.228117 2.714188 10 H 2.684535 2.964691 2.487868 3.694769 3.432258 11 H 2.704399 2.428495 3.105778 3.666908 2.675170 12 C 2.462512 3.404263 2.656923 2.709431 2.501172 13 H 2.690801 3.666037 2.421706 3.078839 3.448346 14 H 3.408949 4.229961 3.661444 3.693753 2.719034 15 H 2.671279 3.680109 2.968826 2.459160 2.715346 16 N 1.509223 2.127698 2.126450 2.122335 1.552840 17 O 2.854615 3.235016 3.833800 2.459407 1.373616 18 H 3.624887 4.132208 4.507742 3.199443 1.947420 6 7 8 9 10 6 H 0.000000 7 H 1.795057 0.000000 8 C 2.628890 2.644372 0.000000 9 H 2.398559 3.029063 1.090789 0.000000 10 H 3.641353 3.627309 1.090183 1.783970 0.000000 11 H 2.935679 2.373603 1.090688 1.787931 1.783136 12 C 2.716418 3.406490 2.466144 2.678773 2.707900 13 H 3.698668 4.221341 2.695347 3.018530 2.477859 14 H 2.477194 3.692004 2.687324 2.436491 3.053751 15 H 3.083845 3.681651 3.404565 3.673312 3.693594 16 N 2.131406 2.117381 1.503809 2.129316 2.123772 17 O 2.082839 2.024977 3.696016 3.984189 4.512688 18 H 2.201276 2.775294 4.203831 4.284167 5.015857 11 12 13 14 15 11 H 0.000000 12 C 3.409685 0.000000 13 H 3.695441 1.090053 0.000000 14 H 3.674959 1.091243 1.783639 0.000000 15 H 4.225637 1.088978 1.783515 1.792348 0.000000 16 N 2.127431 1.504335 2.124456 2.127529 2.120865 17 O 3.942117 2.892641 3.883552 3.245326 2.548269 18 H 4.592276 3.016275 4.068117 3.124823 2.541867 16 17 18 16 N 0.000000 17 O 2.407563 0.000000 18 H 2.951422 0.966763 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465259 -0.378221 1.459254 2 1 0 0.524472 -1.464784 1.531101 3 1 0 1.352523 0.074165 1.902340 4 1 0 -0.437110 -0.020309 1.952172 5 6 0 -0.905152 -0.567323 -0.609871 6 1 0 -0.873509 -0.318811 -1.674961 7 1 0 -0.829060 -1.648489 -0.469884 8 6 0 1.570902 -0.571791 -0.741193 9 1 0 1.521835 -0.264895 -1.786769 10 1 0 2.492774 -0.202473 -0.291466 11 1 0 1.536236 -1.659469 -0.667995 12 6 0 0.401151 1.508935 -0.121411 13 1 0 1.323754 1.898027 0.309431 14 1 0 0.345135 1.779639 -1.177060 15 1 0 -0.456237 1.904161 0.421317 16 7 0 0.400129 0.009686 0.002188 17 8 0 -2.004845 -0.086758 0.058374 18 1 0 -2.455913 0.599901 -0.451203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528022 2.6801579 2.6735295 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9016294674 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001078 -0.000002 -0.000058 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707227 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 0.000002927 0.000000815 -0.000003993 2 1 0.000001549 -0.000002408 0.000003215 3 1 -0.000001651 -0.000002864 -0.000003832 4 1 0.000002180 -0.000002818 0.000002148 5 6 0.000006029 0.000001207 0.000000473 6 1 -0.000002671 -0.000000131 0.000003981 7 1 -0.000004185 0.000002698 -0.000000068 8 6 -0.000001624 0.000002523 0.000006160 9 1 -0.000000235 -0.000000501 -0.000000578 10 1 -0.000002416 -0.000000975 -0.000000887 11 1 -0.000000027 -0.000000499 0.000000671 12 6 0.000000048 -0.000004071 0.000003317 13 1 -0.000000334 0.000003381 0.000001077 14 1 -0.000000761 0.000000568 -0.000001097 15 1 0.000001487 0.000001975 -0.000000989 16 7 -0.000015132 0.000001943 -0.000007457 17 8 0.000022305 -0.000013020 -0.000001703 18 1 -0.000007489 0.000012177 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022305 RMS 0.000005165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012133 RMS 0.000003338 Search for a local minimum. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 26 DE= 1.96D-08 DEPred=-8.35D-09 R=-2.34D+00 Trust test=-2.34D+00 RLast= 3.17D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 -1 0 1 0 -1 1 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 Eigenvalues --- 0.00179 0.00259 0.00305 0.00401 0.00643 Eigenvalues --- 0.04565 0.05035 0.05066 0.05645 0.05762 Eigenvalues --- 0.05786 0.05851 0.05855 0.06026 0.06059 Eigenvalues --- 0.06314 0.10376 0.13659 0.14575 0.14851 Eigenvalues --- 0.14994 0.15836 0.15890 0.15994 0.15997 Eigenvalues --- 0.16031 0.16149 0.16269 0.16693 0.19239 Eigenvalues --- 0.24249 0.28334 0.31184 0.31879 0.32061 Eigenvalues --- 0.34045 0.34168 0.34731 0.34748 0.34771 Eigenvalues --- 0.34817 0.34835 0.34889 0.35207 0.35338 Eigenvalues --- 0.35744 0.42969 0.53888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.34060706D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92664 0.08622 -0.01580 0.01067 -0.00772 Iteration 1 RMS(Cart)= 0.00036250 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 0.00000 0.00000 -0.00001 -0.00001 2.06082 R2 2.05990 0.00000 -0.00001 0.00000 0.00000 2.05990 R3 2.05741 0.00000 0.00000 -0.00001 -0.00001 2.05740 R4 2.85202 0.00001 0.00002 0.00001 0.00003 2.85205 R5 2.06765 0.00000 0.00001 0.00000 0.00000 2.06766 R6 2.06518 0.00000 0.00003 -0.00001 0.00003 2.06520 R7 2.93444 -0.00001 -0.00014 -0.00005 -0.00019 2.93425 R8 2.59576 -0.00001 0.00006 0.00000 0.00006 2.59582 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06015 0.00000 0.00000 0.00000 -0.00001 2.06014 R11 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R12 2.84179 0.00000 0.00002 -0.00001 0.00000 2.84179 R13 2.05990 0.00000 0.00000 0.00000 -0.00001 2.05989 R14 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R15 2.05787 0.00000 -0.00001 -0.00001 -0.00002 2.05785 R16 2.84278 0.00000 0.00002 0.00001 0.00003 2.84281 R17 1.82692 0.00000 0.00001 -0.00001 -0.00001 1.82691 A1 1.92040 0.00000 -0.00001 0.00000 0.00000 1.92039 A2 1.92060 0.00000 0.00001 0.00002 0.00003 1.92063 A3 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89867 A4 1.93282 0.00000 -0.00001 -0.00002 -0.00003 1.93279 A5 1.89747 0.00001 0.00001 0.00001 0.00002 1.89749 A6 1.89319 0.00000 0.00000 -0.00001 0.00000 1.89318 A7 1.92557 0.00000 -0.00004 0.00001 -0.00003 1.92554 A8 1.84936 0.00001 0.00005 0.00003 0.00008 1.84944 A9 2.00122 0.00000 -0.00007 0.00003 -0.00004 2.00118 A10 1.83237 0.00000 0.00006 0.00000 0.00006 1.83243 A11 1.91723 0.00000 0.00019 0.00000 0.00018 1.91741 A12 1.92965 -0.00001 -0.00019 -0.00007 -0.00025 1.92940 A13 1.91575 0.00000 0.00000 0.00002 0.00002 1.91576 A14 1.92141 0.00000 0.00001 0.00001 0.00001 1.92143 A15 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A16 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A17 1.90014 0.00000 -0.00002 0.00000 -0.00003 1.90012 A18 1.90465 0.00000 0.00002 -0.00002 0.00000 1.90464 A19 1.91480 0.00000 0.00001 -0.00001 0.00000 1.91480 A20 1.91756 0.00000 0.00006 0.00002 0.00009 1.91764 A21 1.90058 0.00000 -0.00002 0.00000 -0.00002 1.90056 A22 1.93016 0.00000 -0.00001 0.00000 -0.00001 1.93015 A23 1.90358 0.00000 -0.00002 0.00000 -0.00003 1.90356 A24 1.89676 0.00000 -0.00002 -0.00001 -0.00003 1.89673 A25 1.89790 0.00000 0.00002 0.00000 0.00003 1.89793 A26 1.92225 0.00000 -0.00001 0.00000 -0.00001 1.92225 A27 1.91288 0.00000 -0.00001 0.00001 -0.00001 1.91287 A28 1.89220 0.00000 0.00001 0.00000 0.00001 1.89220 A29 1.91613 0.00000 0.00001 -0.00001 0.00000 1.91614 A30 1.92220 0.00000 -0.00002 0.00000 -0.00002 1.92218 A31 1.94507 0.00000 -0.00001 -0.00004 -0.00005 1.94502 D1 1.10572 0.00000 -0.00017 -0.00003 -0.00020 1.10552 D2 -0.96541 0.00000 -0.00018 -0.00003 -0.00022 -0.96563 D3 -3.08276 0.00000 -0.00014 -0.00004 -0.00018 -3.08294 D4 -3.08625 0.00000 -0.00017 -0.00003 -0.00020 -3.08645 D5 1.12580 0.00000 -0.00019 -0.00003 -0.00021 1.12559 D6 -0.99155 0.00000 -0.00015 -0.00003 -0.00018 -0.99173 D7 -0.98325 0.00000 -0.00018 -0.00005 -0.00023 -0.98348 D8 -3.05438 0.00000 -0.00020 -0.00005 -0.00024 -3.05462 D9 1.11145 0.00000 -0.00016 -0.00005 -0.00021 1.11125 D10 -3.07700 0.00000 -0.00011 -0.00008 -0.00019 -3.07719 D11 -0.98707 0.00000 -0.00010 -0.00008 -0.00018 -0.98725 D12 1.11350 0.00000 -0.00012 -0.00008 -0.00020 1.11330 D13 -1.03878 0.00000 -0.00010 -0.00005 -0.00016 -1.03893 D14 1.05116 0.00000 -0.00010 -0.00005 -0.00015 1.05101 D15 -3.13146 0.00000 -0.00011 -0.00006 -0.00017 -3.13163 D16 1.02792 0.00000 0.00006 -0.00009 -0.00003 1.02789 D17 3.11785 0.00000 0.00006 -0.00009 -0.00003 3.11783 D18 -1.06476 0.00000 0.00005 -0.00010 -0.00005 -1.06481 D19 -0.27771 0.00001 0.00254 0.00005 0.00259 -0.27512 D20 -2.45760 0.00001 0.00250 0.00002 0.00252 -2.45509 D21 1.81136 0.00001 0.00242 0.00006 0.00248 1.81384 D22 -3.11998 0.00000 0.00011 -0.00002 0.00010 -3.11988 D23 1.08859 0.00000 0.00009 -0.00002 0.00007 1.08866 D24 -1.00820 0.00000 0.00008 -0.00001 0.00007 -1.00813 D25 -1.02781 0.00000 0.00010 0.00001 0.00010 -1.02771 D26 -3.10243 0.00000 0.00007 0.00000 0.00007 -3.10236 D27 1.08396 0.00000 0.00006 0.00001 0.00008 1.08404 D28 1.06142 0.00000 0.00009 -0.00001 0.00008 1.06150 D29 -1.01320 0.00000 0.00007 -0.00001 0.00005 -1.01315 D30 -3.10999 0.00000 0.00006 0.00000 0.00006 -3.10993 D31 1.06093 0.00000 -0.00011 0.00009 -0.00002 1.06091 D32 -3.13872 0.00000 -0.00008 0.00009 0.00001 -3.13871 D33 -1.05645 0.00000 -0.00007 0.00008 0.00001 -1.05644 D34 -3.13309 0.00000 -0.00012 0.00008 -0.00005 -3.13313 D35 -1.04955 0.00000 -0.00009 0.00008 -0.00001 -1.04957 D36 1.03272 0.00000 -0.00009 0.00007 -0.00002 1.03270 D37 -1.02756 0.00000 -0.00016 0.00007 -0.00009 -1.02765 D38 1.05597 0.00000 -0.00013 0.00007 -0.00006 1.05591 D39 3.13824 0.00000 -0.00013 0.00006 -0.00006 3.13818 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.002176 0.000060 NO RMS Displacement 0.000363 0.000040 NO Predicted change in Energy=-2.645964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443614 -0.873242 -1.251147 2 1 0 0.538195 -0.241997 -2.135377 3 1 0 1.310302 -1.528845 -1.165998 4 1 0 -0.475613 -1.454239 -1.304020 5 6 0 -0.896304 0.887022 -0.110565 6 1 0 -0.861213 1.551811 0.757768 7 1 0 -0.785588 1.461824 -1.033432 8 6 0 1.579751 0.917289 0.015784 9 1 0 1.532218 1.532453 0.915301 10 1 0 2.483598 0.307987 0.033185 11 1 0 1.580703 1.551045 -0.871882 12 6 0 0.334054 -0.845331 1.208791 13 1 0 1.238214 -1.452539 1.253523 14 1 0 0.280888 -0.199154 2.086536 15 1 0 -0.542175 -1.489584 1.153897 16 7 0 0.381867 0.009230 -0.028348 17 8 0 -2.018746 0.098555 -0.183716 18 1 0 -2.487996 0.072501 0.661120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090540 0.000000 3 H 1.090052 1.786568 0.000000 4 H 1.088730 1.785635 1.792793 0.000000 5 C 2.488943 2.726231 3.437945 2.661357 0.000000 6 H 3.408695 3.680541 4.231643 3.665514 1.094157 7 H 2.647805 2.422744 3.654372 2.944949 1.092858 8 C 2.470207 2.656365 2.729979 3.404489 2.479461 9 H 3.415541 3.666522 3.708449 4.228131 2.714167 10 H 2.684464 2.964749 2.487693 3.694657 3.432155 11 H 2.704437 2.428629 3.105696 3.667002 2.675088 12 C 2.462535 3.404283 2.657042 2.709344 2.501106 13 H 2.690789 3.666071 2.421797 3.078673 3.448253 14 H 3.408959 4.229963 3.661523 3.693697 2.718972 15 H 2.671310 3.680081 2.969028 2.459072 2.715240 16 N 1.509240 2.127704 2.126479 2.122345 1.552740 17 O 2.854298 3.234641 3.833519 2.459168 1.373647 18 H 3.625677 4.132449 4.508851 3.200374 1.947415 6 7 8 9 10 6 H 0.000000 7 H 1.795053 0.000000 8 C 2.628966 2.644277 0.000000 9 H 2.398688 3.028988 1.090787 0.000000 10 H 3.641413 3.627201 1.090180 1.783975 0.000000 11 H 2.935765 2.373476 1.090687 1.787937 1.783132 12 C 2.716317 3.406483 2.466142 2.678729 2.707902 13 H 3.698579 4.221309 2.695316 3.018445 2.477833 14 H 2.477074 3.691939 2.687285 2.436407 3.053748 15 H 3.083633 3.681639 3.404543 3.673247 3.693584 16 N 2.131381 2.117351 1.503810 2.129316 2.123751 17 O 2.082842 2.025142 3.695849 3.984124 4.512428 18 H 2.200936 2.774872 4.204365 4.284645 5.016623 11 12 13 14 15 11 H 0.000000 12 C 3.409685 0.000000 13 H 3.695425 1.090049 0.000000 14 H 3.674908 1.091241 1.783637 0.000000 15 H 4.225615 1.088969 1.783559 1.792333 0.000000 16 N 2.127429 1.504351 2.124451 2.127522 2.120849 17 O 3.941996 2.892346 3.883212 3.245148 2.547873 18 H 4.592439 3.017669 4.069562 3.126072 2.543454 16 17 18 16 N 0.000000 17 O 2.407293 0.000000 18 H 2.952200 0.966759 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 0.465175 -0.380937 1.458555 2 1 0 0.524222 -1.467636 1.528386 3 1 0 1.352507 0.070486 1.902484 4 1 0 -0.437118 -0.023772 1.952146 5 6 0 -0.905056 -0.566193 -0.610983 6 1 0 -0.873526 -0.315561 -1.675581 7 1 0 -0.828922 -1.647652 -0.473184 8 6 0 1.570927 -0.570365 -0.742206 9 1 0 1.521954 -0.261455 -1.787190 10 1 0 2.492740 -0.201899 -0.291665 11 1 0 1.536265 -1.658180 -0.671091 12 6 0 0.401080 1.509166 -0.118619 13 1 0 1.323655 1.897453 0.313000 14 1 0 0.345140 1.781804 -1.173772 15 1 0 -0.456391 1.903323 0.424740 16 7 0 0.400085 0.009675 0.002192 17 8 0 -2.004620 -0.086752 0.058346 18 1 0 -2.456922 0.599354 -0.450873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528548 2.6803253 2.6737472 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9055836079 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000926 0.000012 -0.000018 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) = -289.394707234 A.U. after 6 cycles NFock= 6 Conv=0.77D-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 -0.000000047 0.000001229 -0.000000603 2 1 0.000000958 -0.000000427 0.000000618 3 1 0.000000297 -0.000000330 0.000000441 4 1 0.000000432 -0.000001036 0.000000590 5 6 0.000000492 -0.000002275 -0.000002367 6 1 -0.000000619 -0.000000283 -0.000001513 7 1 0.000001051 -0.000000439 -0.000000883 8 6 0.000000157 -0.000000422 0.000000625 9 1 -0.000000149 0.000000287 0.000000194 10 1 0.000000063 0.000000563 0.000000557 11 1 0.000000733 0.000000575 0.000000390 12 6 -0.000000950 -0.000000388 0.000001110 13 1 -0.000000432 0.000000458 0.000000185 14 1 -0.000000567 0.000000404 -0.000000449 15 1 -0.000000301 0.000000171 -0.000000076 16 7 0.000001471 0.000001289 0.000001685 17 8 -0.000002504 0.000003552 -0.000000307 18 1 -0.000000084 -0.000002928 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002481 RMS 0.000000626 Search for a local minimum. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 26 27 DE= -7.08D-09 DEPred=-2.65D-08 R= 2.68D-01 Trust test= 2.68D-01 RLast= 4.48D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 1 1 -1 0 1 0 -1 1 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 Eigenvalues --- 0.00179 0.00256 0.00310 0.00397 0.00638 Eigenvalues --- 0.04575 0.05020 0.05081 0.05544 0.05756 Eigenvalues --- 0.05800 0.05852 0.05862 0.06026 0.06077 Eigenvalues --- 0.06400 0.10352 0.13643 0.14571 0.14848 Eigenvalues --- 0.15024 0.15763 0.15907 0.15988 0.16002 Eigenvalues --- 0.16031 0.16148 0.16270 0.16686 0.19163 Eigenvalues --- 0.24077 0.28456 0.31287 0.31836 0.32018 Eigenvalues --- 0.34065 0.34146 0.34711 0.34743 0.34771 Eigenvalues --- 0.34813 0.34833 0.34888 0.35198 0.35338 Eigenvalues --- 0.35750 0.43555 0.53892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.58108130D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.89748 0.09949 0.00557 -0.00206 -0.00049 Iteration 1 RMS(Cart)= 0.00006287 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 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R2 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R3 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R4 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R5 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R6 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R7 2.93425 0.00000 0.00003 0.00000 0.00002 2.93428 R8 2.59582 0.00000 -0.00001 0.00000 -0.00001 2.59581 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R11 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R15 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R16 2.84281 0.00000 -0.00001 0.00000 0.00000 2.84281 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A2 1.92063 0.00000 0.00000 0.00001 0.00000 1.92064 A3 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A4 1.93279 0.00000 0.00000 -0.00001 -0.00001 1.93278 A5 1.89749 0.00000 0.00000 0.00001 0.00001 1.89749 A6 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A7 1.92554 0.00000 0.00001 0.00000 0.00000 1.92555 A8 1.84944 0.00000 -0.00001 0.00000 -0.00001 1.84943 A9 2.00118 0.00000 0.00001 -0.00001 0.00000 2.00118 A10 1.83243 0.00000 -0.00001 0.00000 -0.00001 1.83242 A11 1.91741 0.00000 -0.00003 0.00000 -0.00003 1.91738 A12 1.92940 0.00000 0.00004 0.00001 0.00004 1.92944 A13 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A14 1.92143 0.00000 0.00000 0.00000 0.00000 1.92142 A15 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91455 0.00000 0.00000 0.00000 0.00000 1.91454 A17 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A18 1.90464 0.00000 0.00000 0.00001 0.00001 1.90465 A19 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A20 1.91764 0.00000 -0.00001 0.00000 -0.00001 1.91763 A21 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A24 1.89673 0.00000 0.00000 0.00000 0.00001 1.89674 A25 1.89793 0.00000 0.00000 -0.00001 -0.00001 1.89792 A26 1.92225 0.00000 0.00000 0.00000 0.00001 1.92225 A27 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A28 1.89220 0.00000 0.00000 0.00000 0.00000 1.89221 A29 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.94502 0.00000 0.00000 0.00001 0.00002 1.94504 D1 1.10552 0.00000 0.00003 -0.00003 0.00000 1.10552 D2 -0.96563 0.00000 0.00003 -0.00003 0.00000 -0.96563 D3 -3.08294 0.00000 0.00003 -0.00003 0.00000 -3.08295 D4 -3.08645 0.00000 0.00003 -0.00003 0.00000 -3.08645 D5 1.12559 0.00000 0.00003 -0.00003 0.00000 1.12559 D6 -0.99173 0.00000 0.00003 -0.00003 0.00000 -0.99173 D7 -0.98348 0.00000 0.00003 -0.00004 0.00000 -0.98348 D8 -3.05462 0.00000 0.00004 -0.00004 0.00000 -3.05463 D9 1.11125 0.00000 0.00003 -0.00004 -0.00001 1.11124 D10 -3.07719 0.00000 0.00004 0.00001 0.00005 -3.07714 D11 -0.98725 0.00000 0.00004 0.00001 0.00005 -0.98720 D12 1.11330 0.00000 0.00004 0.00001 0.00005 1.11335 D13 -1.03893 0.00000 0.00003 0.00001 0.00004 -1.03889 D14 1.05101 0.00000 0.00003 0.00001 0.00005 1.05106 D15 -3.13163 0.00000 0.00004 0.00001 0.00005 -3.13158 D16 1.02789 0.00000 0.00001 0.00002 0.00003 1.02792 D17 3.11783 0.00000 0.00001 0.00002 0.00003 3.11786 D18 -1.06481 0.00000 0.00001 0.00002 0.00003 -1.06478 D19 -0.27512 0.00000 -0.00042 -0.00001 -0.00043 -0.27555 D20 -2.45509 0.00000 -0.00041 0.00000 -0.00041 -2.45550 D21 1.81384 0.00000 -0.00040 -0.00001 -0.00041 1.81343 D22 -3.11988 0.00000 -0.00001 0.00005 0.00005 -3.11983 D23 1.08866 0.00000 0.00000 0.00006 0.00005 1.08871 D24 -1.00813 0.00000 0.00000 0.00005 0.00005 -1.00808 D25 -1.02771 0.00000 -0.00001 0.00005 0.00005 -1.02767 D26 -3.10236 0.00000 0.00000 0.00006 0.00005 -3.10231 D27 1.08404 0.00000 0.00000 0.00005 0.00005 1.08409 D28 1.06150 0.00000 0.00000 0.00005 0.00005 1.06155 D29 -1.01315 0.00000 0.00000 0.00005 0.00006 -1.01309 D30 -3.10993 0.00000 0.00000 0.00005 0.00005 -3.10988 D31 1.06091 0.00000 0.00002 0.00001 0.00003 1.06094 D32 -3.13871 0.00000 0.00001 0.00001 0.00002 -3.13869 D33 -1.05644 0.00000 0.00001 0.00001 0.00002 -1.05643 D34 -3.13313 0.00000 0.00002 0.00001 0.00003 -3.13310 D35 -1.04957 0.00000 0.00001 0.00000 0.00001 -1.04955 D36 1.03270 0.00000 0.00001 0.00000 0.00002 1.03272 D37 -1.02765 0.00000 0.00002 0.00001 0.00003 -1.02762 D38 1.05591 0.00000 0.00002 0.00000 0.00002 1.05594 D39 3.13818 0.00000 0.00002 0.00001 0.00002 3.13820 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000334 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-9.633025D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443609 -0.873238 -1.251147 2 1 0 0.538203 -0.241998 -2.135378 3 1 0 1.310285 -1.528856 -1.165995 4 1 0 -0.475626 -1.454225 -1.304019 5 6 0 -0.896310 0.887045 -0.110594 6 1 0 -0.861192 1.551868 0.757711 7 1 0 -0.785592 1.461801 -1.033487 8 6 0 1.579756 0.917286 0.015796 9 1 0 1.532244 1.532416 0.915337 10 1 0 2.483601 0.307979 0.033158 11 1 0 1.580702 1.551080 -0.871844 12 6 0 0.334027 -0.845320 1.208788 13 1 0 1.238190 -1.452520 1.253544 14 1 0 0.280836 -0.199139 2.086528 15 1 0 -0.542192 -1.489587 1.153877 16 7 0 0.381864 0.009236 -0.028351 17 8 0 -2.018788 0.098635 -0.183720 18 1 0 -2.487848 0.072324 0.661216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 H 1.090052 1.786566 0.000000 4 H 1.088731 1.785637 1.792791 0.000000 5 C 2.488943 2.726227 3.437952 2.661350 0.000000 6 H 3.408688 3.680520 4.231645 3.665513 1.094156 7 H 2.647776 2.422711 3.654352 2.944906 1.092856 8 C 2.470213 2.656373 2.729992 3.404493 2.479474 9 H 3.415545 3.666541 3.708449 4.228132 2.714206 10 H 2.684452 2.964725 2.487690 3.694649 3.432169 11 H 2.704472 2.428672 3.105746 3.667031 2.675077 12 C 2.462532 3.404281 2.657046 2.709336 2.501116 13 H 2.690800 3.666079 2.421816 3.078684 3.448265 14 H 3.408956 4.229961 3.661533 3.693682 2.718973 15 H 2.671298 3.680072 2.969010 2.459052 2.715265 16 N 1.509239 2.127703 2.126482 2.122342 1.552753 17 O 2.854354 3.234687 3.833578 2.459226 1.373642 18 H 3.625557 4.132399 4.508691 3.200240 1.947422 6 7 8 9 10 6 H 0.000000 7 H 1.795054 0.000000 8 C 2.628946 2.644307 0.000000 9 H 2.398700 3.029069 1.090786 0.000000 10 H 3.641411 3.627211 1.090180 1.783974 0.000000 11 H 2.935694 2.373488 1.090688 1.787935 1.783130 12 C 2.716344 3.406486 2.466140 2.678705 2.707928 13 H 3.698595 4.221312 2.695305 3.018393 2.477852 14 H 2.477097 3.691949 2.687291 2.436390 3.053797 15 H 3.083692 3.681643 3.404545 3.673239 3.693600 16 N 2.131384 2.117356 1.503811 2.129318 2.123753 17 O 2.082836 2.025116 3.695877 3.984153 4.512468 18 H 2.200993 2.774949 4.204275 4.284575 5.016503 11 12 13 14 15 11 H 0.000000 12 C 3.409686 0.000000 13 H 3.695430 1.090049 0.000000 14 H 3.674900 1.091241 1.783635 0.000000 15 H 4.225622 1.088970 1.783555 1.792336 0.000000 16 N 2.127434 1.504349 2.124448 2.127521 2.120852 17 O 3.942009 2.892381 3.883261 3.245145 2.547931 18 H 4.592395 3.017430 4.069320 3.125832 2.543199 16 17 18 16 N 0.000000 17 O 2.407335 0.000000 18 H 2.952073 0.966761 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 0.465188 -0.380656 1.458630 2 1 0 0.524236 -1.467340 1.528672 3 1 0 1.352520 0.070852 1.902474 4 1 0 -0.437103 -0.023391 1.952154 5 6 0 -0.905066 -0.566323 -0.610856 6 1 0 -0.873518 -0.315937 -1.675510 7 1 0 -0.828942 -1.647748 -0.472800 8 6 0 1.570928 -0.570504 -0.742108 9 1 0 1.521970 -0.261753 -1.787140 10 1 0 2.492746 -0.201991 -0.291618 11 1 0 1.536246 -1.658308 -0.670832 12 6 0 0.401080 1.509142 -0.118907 13 1 0 1.323669 1.897512 0.312609 14 1 0 0.345109 1.781575 -1.174110 15 1 0 -0.456369 1.903408 0.424407 16 7 0 0.400093 0.009675 0.002194 17 8 0 -2.004655 -0.086756 0.058333 18 1 0 -2.456754 0.599492 -0.450878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528460 2.6802989 2.6737146 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9049705830 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000001 0.000002 Ang= 0.01 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) = -289.394707237 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000332 -0.000000116 -0.000000014 2 1 0.000000838 -0.000000249 0.000000218 3 1 0.000000565 -0.000000203 0.000000743 4 1 0.000000626 -0.000000216 -0.000000060 5 6 -0.000000248 -0.000000804 0.000000088 6 1 -0.000000328 0.000000274 -0.000000514 7 1 0.000000083 -0.000000341 -0.000000475 8 6 -0.000000155 -0.000000198 0.000000468 9 1 -0.000000577 0.000000290 0.000000199 10 1 -0.000000028 0.000000120 0.000000727 11 1 0.000000175 0.000000012 0.000000130 12 6 -0.000000197 0.000000260 0.000000781 13 1 -0.000000307 0.000000191 0.000000469 14 1 -0.000000751 0.000000329 -0.000000019 15 1 -0.000000211 0.000000052 -0.000000152 16 7 -0.000000451 0.000000481 -0.000000284 17 8 0.000000655 -0.000000125 -0.000001163 18 1 -0.000000021 0.000000244 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000873 RMS 0.000000159 Search for a local minimum. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 26 27 28 DE= -2.94D-09 DEPred=-9.63D-10 R= 3.05D+00 Trust test= 3.05D+00 RLast= 7.60D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 1 1 -1 0 1 0 -1 1 0 1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00176 0.00256 0.00315 0.00395 0.00637 Eigenvalues --- 0.04576 0.05008 0.05086 0.05516 0.05754 Eigenvalues --- 0.05813 0.05853 0.05864 0.06026 0.06107 Eigenvalues --- 0.06483 0.10365 0.13645 0.14552 0.14838 Eigenvalues --- 0.15037 0.15711 0.15938 0.15984 0.15996 Eigenvalues --- 0.16031 0.16151 0.16272 0.16702 0.19173 Eigenvalues --- 0.24105 0.28328 0.31426 0.31836 0.32072 Eigenvalues --- 0.34071 0.34164 0.34679 0.34738 0.34768 Eigenvalues --- 0.34812 0.34830 0.34888 0.35197 0.35336 Eigenvalues --- 0.35769 0.44577 0.53942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.19451919D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.80385 0.18322 0.01172 0.00201 -0.00081 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R2 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R3 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R4 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R5 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R6 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R7 2.93428 0.00000 0.00000 0.00000 0.00000 2.93428 R8 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R11 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R15 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R16 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A2 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A3 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A4 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A5 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A6 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A7 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A8 1.84943 0.00000 0.00000 0.00000 0.00000 1.84943 A9 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A10 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A11 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A12 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A13 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A14 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A15 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A17 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A18 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A19 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A20 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A21 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A24 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A25 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A26 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A27 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A28 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A29 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 D1 1.10552 0.00000 0.00000 0.00000 0.00001 1.10553 D2 -0.96563 0.00000 0.00000 0.00000 0.00001 -0.96562 D3 -3.08295 0.00000 0.00000 0.00001 0.00001 -3.08294 D4 -3.08645 0.00000 0.00000 0.00000 0.00001 -3.08644 D5 1.12559 0.00000 0.00000 0.00000 0.00001 1.12560 D6 -0.99173 0.00000 0.00000 0.00001 0.00001 -0.99172 D7 -0.98348 0.00000 0.00001 0.00000 0.00001 -0.98347 D8 -3.05463 0.00000 0.00001 0.00000 0.00001 -3.05462 D9 1.11124 0.00000 0.00001 0.00000 0.00001 1.11125 D10 -3.07714 0.00000 0.00000 0.00000 -0.00001 -3.07715 D11 -0.98720 0.00000 0.00000 0.00000 -0.00001 -0.98721 D12 1.11335 0.00000 0.00000 0.00000 -0.00001 1.11335 D13 -1.03889 0.00000 0.00000 0.00000 -0.00001 -1.03889 D14 1.05106 0.00000 0.00000 0.00000 -0.00001 1.05105 D15 -3.13158 0.00000 0.00000 0.00000 -0.00001 -3.13159 D16 1.02792 0.00000 0.00000 0.00000 -0.00001 1.02791 D17 3.11786 0.00000 0.00000 0.00000 -0.00001 3.11785 D18 -1.06478 0.00000 0.00000 0.00000 -0.00001 -1.06478 D19 -0.27555 0.00000 0.00003 0.00000 0.00002 -0.27552 D20 -2.45550 0.00000 0.00003 0.00000 0.00002 -2.45548 D21 1.81343 0.00000 0.00003 0.00000 0.00003 1.81345 D22 -3.11983 0.00000 -0.00001 0.00000 -0.00001 -3.11984 D23 1.08871 0.00000 -0.00001 0.00000 -0.00001 1.08870 D24 -1.00808 0.00000 -0.00001 0.00000 -0.00001 -1.00809 D25 -1.02767 0.00000 -0.00001 0.00000 -0.00001 -1.02767 D26 -3.10231 0.00000 -0.00001 0.00000 -0.00001 -3.10232 D27 1.08409 0.00000 -0.00001 0.00000 -0.00001 1.08408 D28 1.06155 0.00000 -0.00001 0.00000 -0.00001 1.06154 D29 -1.01309 0.00000 -0.00001 0.00000 -0.00001 -1.01310 D30 -3.10988 0.00000 -0.00001 0.00000 -0.00001 -3.10989 D31 1.06094 0.00000 0.00000 0.00000 0.00000 1.06094 D32 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D33 -1.05643 0.00000 0.00000 0.00000 0.00000 -1.05642 D34 -3.13310 0.00000 0.00000 0.00000 0.00000 -3.13310 D35 -1.04955 0.00000 0.00000 0.00000 0.00000 -1.04955 D36 1.03272 0.00000 0.00000 0.00000 0.00000 1.03272 D37 -1.02762 0.00000 0.00000 0.00000 0.00000 -1.02762 D38 1.05594 0.00000 0.00000 0.00000 0.00000 1.05594 D39 3.13820 0.00000 0.00000 0.00000 0.00000 3.13821 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000020 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-1.355957D-11 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) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.09 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R15 R(12,15) 1.089 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5043 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0302 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0444 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.7856 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7403 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.7184 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.4713 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3257 -DE/DX = 0.0 ! ! A8 A(6,5,16) 105.9647 -DE/DX = 0.0 ! ! A9 A(6,5,17) 114.659 -DE/DX = 0.0 ! ! A10 A(7,5,16) 104.9899 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.8578 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5487 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.765 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.0894 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.2708 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.6953 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.8688 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.1282 -DE/DX = 0.0 ! ! A19 A(13,12,14) 109.7099 -DE/DX = 0.0 ! ! A20 A(13,12,15) 109.8724 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8941 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.5897 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0657 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.6749 -DE/DX = 0.0 ! ! A25 A(1,16,5) 108.7426 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.137 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5995 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4154 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.7866 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.1329 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4425 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 63.3416 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) -55.3263 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -176.6399 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -176.8403 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) 64.4918 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -56.8218 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -56.3492 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -175.0171 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 63.6692 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -176.3073 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -56.5623 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 63.7904 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -59.5239 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 60.2211 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -179.4262 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 58.8952 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 178.6402 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -61.0071 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) -15.7877 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -140.6899 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 103.9017 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) -178.7533 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) 62.3785 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -57.7585 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -58.8809 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -177.7491 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 62.1139 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) 60.8224 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) -58.0458 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -178.1828 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 60.7874 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -179.8339 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -60.5287 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -179.5137 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) -60.135 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 59.1702 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -58.878 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 60.5007 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) 179.8059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443609 -0.873238 -1.251147 2 1 0 0.538203 -0.241998 -2.135378 3 1 0 1.310285 -1.528856 -1.165995 4 1 0 -0.475626 -1.454225 -1.304019 5 6 0 -0.896310 0.887045 -0.110594 6 1 0 -0.861192 1.551868 0.757711 7 1 0 -0.785592 1.461801 -1.033487 8 6 0 1.579756 0.917286 0.015796 9 1 0 1.532244 1.532416 0.915337 10 1 0 2.483601 0.307979 0.033158 11 1 0 1.580702 1.551080 -0.871844 12 6 0 0.334027 -0.845320 1.208788 13 1 0 1.238190 -1.452520 1.253544 14 1 0 0.280836 -0.199139 2.086528 15 1 0 -0.542192 -1.489587 1.153877 16 7 0 0.381864 0.009236 -0.028351 17 8 0 -2.018788 0.098635 -0.183720 18 1 0 -2.487848 0.072324 0.661216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 H 1.090052 1.786566 0.000000 4 H 1.088731 1.785637 1.792791 0.000000 5 C 2.488943 2.726227 3.437952 2.661350 0.000000 6 H 3.408688 3.680520 4.231645 3.665513 1.094156 7 H 2.647776 2.422711 3.654352 2.944906 1.092856 8 C 2.470213 2.656373 2.729992 3.404493 2.479474 9 H 3.415545 3.666541 3.708449 4.228132 2.714206 10 H 2.684452 2.964725 2.487690 3.694649 3.432169 11 H 2.704472 2.428672 3.105746 3.667031 2.675077 12 C 2.462532 3.404281 2.657046 2.709336 2.501116 13 H 2.690800 3.666079 2.421816 3.078684 3.448265 14 H 3.408956 4.229961 3.661533 3.693682 2.718973 15 H 2.671298 3.680072 2.969010 2.459052 2.715265 16 N 1.509239 2.127703 2.126482 2.122342 1.552753 17 O 2.854354 3.234687 3.833578 2.459226 1.373642 18 H 3.625557 4.132399 4.508691 3.200240 1.947422 6 7 8 9 10 6 H 0.000000 7 H 1.795054 0.000000 8 C 2.628946 2.644307 0.000000 9 H 2.398700 3.029069 1.090786 0.000000 10 H 3.641411 3.627211 1.090180 1.783974 0.000000 11 H 2.935694 2.373488 1.090688 1.787935 1.783130 12 C 2.716344 3.406486 2.466140 2.678705 2.707928 13 H 3.698595 4.221312 2.695305 3.018393 2.477852 14 H 2.477097 3.691949 2.687291 2.436390 3.053797 15 H 3.083692 3.681643 3.404545 3.673239 3.693600 16 N 2.131384 2.117356 1.503811 2.129318 2.123753 17 O 2.082836 2.025116 3.695877 3.984153 4.512468 18 H 2.200993 2.774949 4.204275 4.284575 5.016503 11 12 13 14 15 11 H 0.000000 12 C 3.409686 0.000000 13 H 3.695430 1.090049 0.000000 14 H 3.674900 1.091241 1.783635 0.000000 15 H 4.225622 1.088970 1.783555 1.792336 0.000000 16 N 2.127434 1.504349 2.124448 2.127521 2.120852 17 O 3.942009 2.892381 3.883261 3.245145 2.547931 18 H 4.592395 3.017430 4.069320 3.125832 2.543199 16 17 18 16 N 0.000000 17 O 2.407335 0.000000 18 H 2.952073 0.966761 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 0.465188 -0.380656 1.458630 2 1 0 0.524236 -1.467340 1.528672 3 1 0 1.352520 0.070852 1.902474 4 1 0 -0.437103 -0.023391 1.952154 5 6 0 -0.905066 -0.566323 -0.610856 6 1 0 -0.873518 -0.315937 -1.675510 7 1 0 -0.828942 -1.647748 -0.472800 8 6 0 1.570928 -0.570504 -0.742108 9 1 0 1.521970 -0.261753 -1.787140 10 1 0 2.492746 -0.201991 -0.291618 11 1 0 1.536246 -1.658308 -0.670832 12 6 0 0.401080 1.509142 -0.118907 13 1 0 1.323669 1.897512 0.312609 14 1 0 0.345109 1.781575 -1.174110 15 1 0 -0.456369 1.903408 0.424407 16 7 0 0.400093 0.009675 0.002194 17 8 0 -2.004655 -0.086756 0.058333 18 1 0 -2.456754 0.599492 -0.450878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528460 2.6802989 2.6737146 ********************************************************************** 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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43198 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03966 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938280 0.389072 0.391115 0.389122 -0.039804 0.004341 2 H 0.389072 0.506170 -0.024009 -0.021558 -0.002217 -0.000023 3 H 0.391115 -0.024009 0.505070 -0.022301 0.003543 -0.000158 4 H 0.389122 -0.021558 -0.022301 0.474007 -0.005796 0.000336 5 C -0.039804 -0.002217 0.003543 -0.005796 4.733963 0.386352 6 H 0.004341 -0.000023 -0.000158 0.000336 0.386352 0.556291 7 H -0.004801 0.003717 -0.000042 -0.000241 0.402651 -0.033449 8 C -0.043568 -0.002715 -0.003290 0.003707 -0.035587 0.000324 9 H 0.003939 0.000042 -0.000009 -0.000182 -0.003344 0.003941 10 H -0.002435 -0.000520 0.003097 0.000007 0.002799 -0.000068 11 H -0.003422 0.003256 -0.000320 0.000017 -0.002557 -0.000733 12 C -0.046607 0.003874 -0.003240 -0.003006 -0.033159 -0.005391 13 H -0.003365 0.000018 0.003395 -0.000307 0.003679 -0.000040 14 H 0.003936 -0.000202 0.000049 0.000014 -0.002091 0.003612 15 H -0.002799 0.000042 -0.000539 0.003211 -0.003738 0.000187 16 N 0.234241 -0.030275 -0.029292 -0.028623 0.165877 -0.039511 17 O -0.004475 -0.000240 0.000073 0.011014 0.274765 -0.025108 18 H 0.000025 0.000003 -0.000005 -0.000288 -0.025487 -0.011227 7 8 9 10 11 12 1 C -0.004801 -0.043568 0.003939 -0.002435 -0.003422 -0.046607 2 H 0.003717 -0.002715 0.000042 -0.000520 0.003256 0.003874 3 H -0.000042 -0.003290 -0.000009 0.003097 -0.000320 -0.003240 4 H -0.000241 0.003707 -0.000182 0.000007 0.000017 -0.003006 5 C 0.402651 -0.035587 -0.003344 0.002799 -0.002557 -0.033159 6 H -0.033449 0.000324 0.003941 -0.000068 -0.000733 -0.005391 7 H 0.530542 -0.000503 -0.000398 -0.000247 0.004629 0.004593 8 C -0.000503 4.920457 0.389137 0.391297 0.389734 -0.042114 9 H -0.000398 0.389137 0.506252 -0.023206 -0.023641 -0.003090 10 H -0.000247 0.391297 -0.023206 0.496933 -0.023139 -0.003453 11 H 0.004629 0.389734 -0.023641 -0.023139 0.501421 0.004072 12 C 0.004593 -0.042114 -0.003090 -0.003453 0.004072 4.942799 13 H -0.000144 -0.002642 -0.000388 0.002948 0.000011 0.392160 14 H -0.000034 -0.003162 0.003267 -0.000342 0.000004 0.387539 15 H 0.000225 0.004100 0.000036 -0.000054 -0.000187 0.386633 16 N -0.048968 0.232368 -0.029723 -0.027542 -0.029921 0.225055 17 O -0.037691 0.002112 0.000026 -0.000081 0.000045 -0.000086 18 H 0.005453 -0.000083 -0.000013 0.000003 0.000004 0.001972 13 14 15 16 17 18 1 C -0.003365 0.003936 -0.002799 0.234241 -0.004475 0.000025 2 H 0.000018 -0.000202 0.000042 -0.030275 -0.000240 0.000003 3 H 0.003395 0.000049 -0.000539 -0.029292 0.000073 -0.000005 4 H -0.000307 0.000014 0.003211 -0.028623 0.011014 -0.000288 5 C 0.003679 -0.002091 -0.003738 0.165877 0.274765 -0.025487 6 H -0.000040 0.003612 0.000187 -0.039511 -0.025108 -0.011227 7 H -0.000144 -0.000034 0.000225 -0.048968 -0.037691 0.005453 8 C -0.002642 -0.003162 0.004100 0.232368 0.002112 -0.000083 9 H -0.000388 0.003267 0.000036 -0.029723 0.000026 -0.000013 10 H 0.002948 -0.000342 -0.000054 -0.027542 -0.000081 0.000003 11 H 0.000011 0.000004 -0.000187 -0.029921 0.000045 0.000004 12 C 0.392160 0.387539 0.386633 0.225055 -0.000086 0.001972 13 H 0.493681 -0.023187 -0.021882 -0.028515 0.000204 -0.000018 14 H -0.023187 0.514768 -0.023882 -0.030479 -0.000482 -0.000044 15 H -0.021882 -0.023882 0.498281 -0.032504 0.010585 0.000198 16 N -0.028515 -0.030479 -0.032504 6.962886 -0.062571 0.000483 17 O 0.000204 -0.000482 0.010585 -0.062571 8.022590 0.297590 18 H -0.000018 -0.000044 0.000198 0.000483 0.297590 0.377020 Mulliken charges: 1 1 C -0.202794 2 H 0.175562 3 H 0.176863 4 H 0.200866 5 C 0.180153 6 H 0.160324 7 H 0.174712 8 C -0.199573 9 H 0.177351 10 H 0.184004 11 H 0.180728 12 C -0.208549 13 H 0.184393 14 H 0.170717 15 H 0.182088 16 N -0.402986 17 O -0.488271 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350497 5 C 0.515188 8 C 0.342511 12 C 0.328648 16 N -0.402986 17 O -0.133858 Electronic spatial extent (au): = 608.4851 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7879 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0472 ZZ= -30.4791 XY= -2.8295 XZ= 3.0423 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3991 ZZ= -0.8310 XY= -2.8295 XZ= 3.0423 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8212 YYY= 1.2216 ZZZ= 0.5297 XYY= -1.6878 XXY= 7.7558 XXZ= -7.8371 XZZ= -0.7811 YZZ= -0.3527 YYZ= -0.6179 XYZ= 1.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2914 YYYY= -175.1766 ZZZZ= -176.0178 XXXY= -22.9154 XXXZ= 16.2136 YYYX= -1.3375 YYYZ= -0.9424 ZZZX= 1.9348 ZZZY= -3.3390 XXYY= -82.0810 XXZZ= -82.6882 YYZZ= -62.6009 XXYZ= 1.0194 YYXZ= 1.2740 ZZXY= -1.5992 N-N= 2.849049705830D+02 E-N=-1.231896041338D+03 KE= 2.866401914248D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|YZ 13712|11-Feb-2015|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivi ty integral=grid=ultrafine||Title Card Required||1,1|C,0.4436088471,-0 .8732378963,-1.2511469927|H,0.5382027843,-0.241998171,-2.1353776466|H, 1.310284992,-1.5288564971,-1.1659949796|H,-0.4756262928,-1.4542249065, -1.3040187742|C,-0.8963103363,0.8870446527,-0.1105938609|H,-0.86119194 85,1.5518680001,0.7577113745|H,-0.7855917761,1.4618011377,-1.033486684 7|C,1.5797556802,0.9172860875,0.0157958274|H,1.532244056,1.5324156322, 0.9153365189|H,2.4836008863,0.3079792277,0.0331577629|H,1.5807019424,1 .5510797909,-0.8718441833|C,0.3340268832,-0.845319593,1.2087876722|H,1 .2381901893,-1.45252039,1.2535436512|H,0.2808361318,-0.1991393068,2.08 65284827|H,-0.5421920396,-1.4895867597,1.15387749|N,0.3818641183,0.009 2361048,-0.0283513616|O,-2.0187877797,0.0986354437,-0.1837200466|H,-2. 487848338,0.0723244432,0.6612157504||Version=EM64W-G09RevD.01|State=1- A|HF=-289.3947072|RMSD=5.250e-009|RMSF=4.434e-007|Dipole=0.5742604,0.1 92243,0.5824825|Quadrupole=1.0027617,-0.6966093,-0.3061524,-0.4684344, -3.0395839,-0.0270311|PG=C01 [X(C4H12N1O1)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 19 minutes 49.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 14:56:22 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4436088471,-0.8732378963,-1.2511469927 H,0,0.5382027843,-0.241998171,-2.1353776466 H,0,1.310284992,-1.5288564971,-1.1659949796 H,0,-0.4756262928,-1.4542249065,-1.3040187742 C,0,-0.8963103363,0.8870446527,-0.1105938609 H,0,-0.8611919485,1.5518680001,0.7577113745 H,0,-0.7855917761,1.4618011377,-1.0334866847 C,0,1.5797556802,0.9172860875,0.0157958274 H,0,1.532244056,1.5324156322,0.9153365189 H,0,2.4836008863,0.3079792277,0.0331577629 H,0,1.5807019424,1.5510797909,-0.8718441833 C,0,0.3340268832,-0.845319593,1.2087876722 H,0,1.2381901893,-1.45252039,1.2535436512 H,0,0.2808361318,-0.1991393068,2.0865284827 H,0,-0.5421920396,-1.4895867597,1.15387749 N,0,0.3818641183,0.0092361048,-0.0283513616 O,0,-2.0187877797,0.0986354437,-0.1837200466 H,0,-2.487848338,0.0723244432,0.6612157504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5092 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0942 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0929 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.5528 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.3736 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(8,16) 1.5038 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0912 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5043 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0302 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0444 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.7856 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.7403 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 108.7184 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 108.4713 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.3257 calculate D2E/DX2 analytically ! ! A8 A(6,5,16) 105.9647 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 114.659 calculate D2E/DX2 analytically ! ! A10 A(7,5,16) 104.9899 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.8578 calculate D2E/DX2 analytically ! ! A12 A(16,5,17) 110.5487 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 109.765 calculate D2E/DX2 analytically ! ! A14 A(9,8,11) 110.0894 calculate D2E/DX2 analytically ! ! A15 A(9,8,16) 109.2708 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 109.6953 calculate D2E/DX2 analytically ! ! A17 A(10,8,16) 108.8688 calculate D2E/DX2 analytically ! ! A18 A(11,8,16) 109.1282 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 109.7099 calculate D2E/DX2 analytically ! ! A20 A(13,12,15) 109.8724 calculate D2E/DX2 analytically ! ! A21 A(13,12,16) 108.8941 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.5897 calculate D2E/DX2 analytically ! ! A23 A(14,12,16) 109.0657 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 108.6749 calculate D2E/DX2 analytically ! ! A25 A(1,16,5) 108.7426 calculate D2E/DX2 analytically ! ! A26 A(1,16,8) 110.137 calculate D2E/DX2 analytically ! ! A27 A(1,16,12) 109.5995 calculate D2E/DX2 analytically ! ! A28 A(5,16,8) 108.4154 calculate D2E/DX2 analytically ! ! A29 A(5,16,12) 109.7866 calculate D2E/DX2 analytically ! ! A30 A(8,16,12) 110.1329 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 111.4425 calculate D2E/DX2 analytically ! ! D1 D(2,1,16,5) 63.3416 calculate D2E/DX2 analytically ! ! D2 D(2,1,16,8) -55.3263 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,12) -176.6399 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,5) -176.8403 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,8) 64.4918 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,12) -56.8218 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,5) -56.3492 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,8) -175.0171 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,12) 63.6692 calculate D2E/DX2 analytically ! ! D10 D(6,5,16,1) -176.3073 calculate D2E/DX2 analytically ! ! D11 D(6,5,16,8) -56.5623 calculate D2E/DX2 analytically ! ! D12 D(6,5,16,12) 63.7904 calculate D2E/DX2 analytically ! ! D13 D(7,5,16,1) -59.5239 calculate D2E/DX2 analytically ! ! D14 D(7,5,16,8) 60.2211 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,12) -179.4262 calculate D2E/DX2 analytically ! ! D16 D(17,5,16,1) 58.8952 calculate D2E/DX2 analytically ! ! D17 D(17,5,16,8) 178.6402 calculate D2E/DX2 analytically ! ! D18 D(17,5,16,12) -61.0071 calculate D2E/DX2 analytically ! ! D19 D(6,5,17,18) -15.7877 calculate D2E/DX2 analytically ! ! D20 D(7,5,17,18) -140.6899 calculate D2E/DX2 analytically ! ! D21 D(16,5,17,18) 103.9017 calculate D2E/DX2 analytically ! ! D22 D(9,8,16,1) -178.7533 calculate D2E/DX2 analytically ! ! D23 D(9,8,16,5) 62.3785 calculate D2E/DX2 analytically ! ! D24 D(9,8,16,12) -57.7585 calculate D2E/DX2 analytically ! ! D25 D(10,8,16,1) -58.8809 calculate D2E/DX2 analytically ! ! D26 D(10,8,16,5) -177.7491 calculate D2E/DX2 analytically ! ! D27 D(10,8,16,12) 62.1139 calculate D2E/DX2 analytically ! ! D28 D(11,8,16,1) 60.8224 calculate D2E/DX2 analytically ! ! D29 D(11,8,16,5) -58.0458 calculate D2E/DX2 analytically ! ! D30 D(11,8,16,12) -178.1828 calculate D2E/DX2 analytically ! ! D31 D(13,12,16,1) 60.7874 calculate D2E/DX2 analytically ! ! D32 D(13,12,16,5) -179.8339 calculate D2E/DX2 analytically ! ! D33 D(13,12,16,8) -60.5287 calculate D2E/DX2 analytically ! ! D34 D(14,12,16,1) -179.5137 calculate D2E/DX2 analytically ! ! D35 D(14,12,16,5) -60.135 calculate D2E/DX2 analytically ! ! D36 D(14,12,16,8) 59.1702 calculate D2E/DX2 analytically ! ! D37 D(15,12,16,1) -58.878 calculate D2E/DX2 analytically ! ! D38 D(15,12,16,5) 60.5007 calculate D2E/DX2 analytically ! ! D39 D(15,12,16,8) 179.8059 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443609 -0.873238 -1.251147 2 1 0 0.538203 -0.241998 -2.135378 3 1 0 1.310285 -1.528856 -1.165995 4 1 0 -0.475626 -1.454225 -1.304019 5 6 0 -0.896310 0.887045 -0.110594 6 1 0 -0.861192 1.551868 0.757711 7 1 0 -0.785592 1.461801 -1.033487 8 6 0 1.579756 0.917286 0.015796 9 1 0 1.532244 1.532416 0.915337 10 1 0 2.483601 0.307979 0.033158 11 1 0 1.580702 1.551080 -0.871844 12 6 0 0.334027 -0.845320 1.208788 13 1 0 1.238190 -1.452520 1.253544 14 1 0 0.280836 -0.199139 2.086528 15 1 0 -0.542192 -1.489587 1.153877 16 7 0 0.381864 0.009236 -0.028351 17 8 0 -2.018788 0.098635 -0.183720 18 1 0 -2.487848 0.072324 0.661216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 H 1.090052 1.786566 0.000000 4 H 1.088731 1.785637 1.792791 0.000000 5 C 2.488943 2.726227 3.437952 2.661350 0.000000 6 H 3.408688 3.680520 4.231645 3.665513 1.094156 7 H 2.647776 2.422711 3.654352 2.944906 1.092856 8 C 2.470213 2.656373 2.729992 3.404493 2.479474 9 H 3.415545 3.666541 3.708449 4.228132 2.714206 10 H 2.684452 2.964725 2.487690 3.694649 3.432169 11 H 2.704472 2.428672 3.105746 3.667031 2.675077 12 C 2.462532 3.404281 2.657046 2.709336 2.501116 13 H 2.690800 3.666079 2.421816 3.078684 3.448265 14 H 3.408956 4.229961 3.661533 3.693682 2.718973 15 H 2.671298 3.680072 2.969010 2.459052 2.715265 16 N 1.509239 2.127703 2.126482 2.122342 1.552753 17 O 2.854354 3.234687 3.833578 2.459226 1.373642 18 H 3.625557 4.132399 4.508691 3.200240 1.947422 6 7 8 9 10 6 H 0.000000 7 H 1.795054 0.000000 8 C 2.628946 2.644307 0.000000 9 H 2.398700 3.029069 1.090786 0.000000 10 H 3.641411 3.627211 1.090180 1.783974 0.000000 11 H 2.935694 2.373488 1.090688 1.787935 1.783130 12 C 2.716344 3.406486 2.466140 2.678705 2.707928 13 H 3.698595 4.221312 2.695305 3.018393 2.477852 14 H 2.477097 3.691949 2.687291 2.436390 3.053797 15 H 3.083692 3.681643 3.404545 3.673239 3.693600 16 N 2.131384 2.117356 1.503811 2.129318 2.123753 17 O 2.082836 2.025116 3.695877 3.984153 4.512468 18 H 2.200993 2.774949 4.204275 4.284575 5.016503 11 12 13 14 15 11 H 0.000000 12 C 3.409686 0.000000 13 H 3.695430 1.090049 0.000000 14 H 3.674900 1.091241 1.783635 0.000000 15 H 4.225622 1.088970 1.783555 1.792336 0.000000 16 N 2.127434 1.504349 2.124448 2.127521 2.120852 17 O 3.942009 2.892381 3.883261 3.245145 2.547931 18 H 4.592395 3.017430 4.069320 3.125832 2.543199 16 17 18 16 N 0.000000 17 O 2.407335 0.000000 18 H 2.952073 0.966761 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 0.465188 -0.380656 1.458630 2 1 0 0.524236 -1.467340 1.528672 3 1 0 1.352520 0.070852 1.902474 4 1 0 -0.437103 -0.023391 1.952154 5 6 0 -0.905066 -0.566323 -0.610856 6 1 0 -0.873518 -0.315937 -1.675510 7 1 0 -0.828942 -1.647748 -0.472800 8 6 0 1.570928 -0.570504 -0.742108 9 1 0 1.521970 -0.261753 -1.787140 10 1 0 2.492746 -0.201991 -0.291618 11 1 0 1.536246 -1.658308 -0.670832 12 6 0 0.401080 1.509142 -0.118907 13 1 0 1.323669 1.897512 0.312609 14 1 0 0.345109 1.781575 -1.174110 15 1 0 -0.456369 1.903408 0.424407 16 7 0 0.400093 0.009675 0.002194 17 8 0 -2.004655 -0.086756 0.058333 18 1 0 -2.456754 0.599492 -0.450878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528460 2.6802989 2.6737146 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9049705830 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3(CH2OH)_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707237 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.98D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.20D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 287 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43198 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03966 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938281 0.389072 0.391115 0.389122 -0.039804 0.004341 2 H 0.389072 0.506170 -0.024009 -0.021558 -0.002217 -0.000023 3 H 0.391115 -0.024009 0.505070 -0.022301 0.003543 -0.000158 4 H 0.389122 -0.021558 -0.022301 0.474007 -0.005796 0.000336 5 C -0.039804 -0.002217 0.003543 -0.005796 4.733962 0.386352 6 H 0.004341 -0.000023 -0.000158 0.000336 0.386352 0.556291 7 H -0.004801 0.003717 -0.000042 -0.000241 0.402651 -0.033449 8 C -0.043568 -0.002715 -0.003290 0.003707 -0.035587 0.000324 9 H 0.003939 0.000042 -0.000009 -0.000182 -0.003344 0.003941 10 H -0.002435 -0.000520 0.003097 0.000007 0.002799 -0.000068 11 H -0.003422 0.003256 -0.000320 0.000017 -0.002557 -0.000733 12 C -0.046607 0.003874 -0.003240 -0.003006 -0.033159 -0.005391 13 H -0.003365 0.000018 0.003395 -0.000307 0.003679 -0.000040 14 H 0.003936 -0.000202 0.000049 0.000014 -0.002091 0.003612 15 H -0.002799 0.000042 -0.000539 0.003211 -0.003738 0.000187 16 N 0.234241 -0.030275 -0.029292 -0.028623 0.165877 -0.039511 17 O -0.004475 -0.000240 0.000073 0.011014 0.274765 -0.025108 18 H 0.000025 0.000003 -0.000005 -0.000288 -0.025487 -0.011227 7 8 9 10 11 12 1 C -0.004801 -0.043568 0.003939 -0.002435 -0.003422 -0.046607 2 H 0.003717 -0.002715 0.000042 -0.000520 0.003256 0.003874 3 H -0.000042 -0.003290 -0.000009 0.003097 -0.000320 -0.003240 4 H -0.000241 0.003707 -0.000182 0.000007 0.000017 -0.003006 5 C 0.402651 -0.035587 -0.003344 0.002799 -0.002557 -0.033159 6 H -0.033449 0.000324 0.003941 -0.000068 -0.000733 -0.005391 7 H 0.530542 -0.000503 -0.000398 -0.000247 0.004629 0.004593 8 C -0.000503 4.920457 0.389137 0.391297 0.389734 -0.042114 9 H -0.000398 0.389137 0.506252 -0.023206 -0.023641 -0.003090 10 H -0.000247 0.391297 -0.023206 0.496933 -0.023139 -0.003453 11 H 0.004629 0.389734 -0.023641 -0.023139 0.501421 0.004072 12 C 0.004593 -0.042114 -0.003090 -0.003453 0.004072 4.942800 13 H -0.000144 -0.002642 -0.000388 0.002948 0.000011 0.392160 14 H -0.000034 -0.003162 0.003267 -0.000342 0.000004 0.387539 15 H 0.000225 0.004100 0.000036 -0.000054 -0.000187 0.386633 16 N -0.048968 0.232368 -0.029723 -0.027542 -0.029921 0.225055 17 O -0.037691 0.002112 0.000026 -0.000081 0.000045 -0.000086 18 H 0.005453 -0.000083 -0.000013 0.000003 0.000004 0.001972 13 14 15 16 17 18 1 C -0.003365 0.003936 -0.002799 0.234241 -0.004475 0.000025 2 H 0.000018 -0.000202 0.000042 -0.030275 -0.000240 0.000003 3 H 0.003395 0.000049 -0.000539 -0.029292 0.000073 -0.000005 4 H -0.000307 0.000014 0.003211 -0.028623 0.011014 -0.000288 5 C 0.003679 -0.002091 -0.003738 0.165877 0.274765 -0.025487 6 H -0.000040 0.003612 0.000187 -0.039511 -0.025108 -0.011227 7 H -0.000144 -0.000034 0.000225 -0.048968 -0.037691 0.005453 8 C -0.002642 -0.003162 0.004100 0.232368 0.002112 -0.000083 9 H -0.000388 0.003267 0.000036 -0.029723 0.000026 -0.000013 10 H 0.002948 -0.000342 -0.000054 -0.027542 -0.000081 0.000003 11 H 0.000011 0.000004 -0.000187 -0.029921 0.000045 0.000004 12 C 0.392160 0.387539 0.386633 0.225055 -0.000086 0.001972 13 H 0.493681 -0.023187 -0.021882 -0.028515 0.000204 -0.000018 14 H -0.023187 0.514768 -0.023882 -0.030479 -0.000482 -0.000044 15 H -0.021882 -0.023882 0.498280 -0.032504 0.010585 0.000198 16 N -0.028515 -0.030479 -0.032504 6.962886 -0.062571 0.000483 17 O 0.000204 -0.000482 0.010585 -0.062571 8.022590 0.297590 18 H -0.000018 -0.000044 0.000198 0.000483 0.297590 0.377020 Mulliken charges: 1 1 C -0.202795 2 H 0.175562 3 H 0.176863 4 H 0.200866 5 C 0.180153 6 H 0.160323 7 H 0.174712 8 C -0.199572 9 H 0.177351 10 H 0.184003 11 H 0.180728 12 C -0.208550 13 H 0.184393 14 H 0.170717 15 H 0.182088 16 N -0.402986 17 O -0.488271 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350497 5 C 0.515188 8 C 0.342511 12 C 0.328648 16 N -0.402986 17 O -0.133858 APT charges: 1 1 C 0.172453 2 H 0.047179 3 H 0.048827 4 H 0.076049 5 C 0.702386 6 H -0.001567 7 H 0.009823 8 C 0.181505 9 H 0.046043 10 H 0.053743 11 H 0.050270 12 C 0.165994 13 H 0.055082 14 H 0.040955 15 H 0.061145 16 N -0.445051 17 O -0.576554 18 H 0.311719 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.344508 5 C 0.710642 8 C 0.331561 12 C 0.323176 16 N -0.445051 17 O -0.264836 Electronic spatial extent (au): = 608.4851 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7879 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0472 ZZ= -30.4791 XY= -2.8295 XZ= 3.0423 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3991 ZZ= -0.8310 XY= -2.8295 XZ= 3.0423 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8212 YYY= 1.2216 ZZZ= 0.5297 XYY= -1.6878 XXY= 7.7558 XXZ= -7.8371 XZZ= -0.7811 YZZ= -0.3527 YYZ= -0.6179 XYZ= 1.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2914 YYYY= -175.1766 ZZZZ= -176.0178 XXXY= -22.9154 XXXZ= 16.2136 YYYX= -1.3375 YYYZ= -0.9424 ZZZX= 1.9348 ZZZY= -3.3390 XXYY= -82.0810 XXZZ= -82.6882 YYZZ= -62.6009 XXYZ= 1.0194 YYXZ= 1.2740 ZZXY= -1.5992 N-N= 2.849049705830D+02 E-N=-1.231896042663D+03 KE= 2.866401921845D+02 Exact polarizability: 53.742 -1.469 50.346 0.263 -0.353 49.982 Approx polarizability: 71.845 -1.918 68.334 -0.506 -0.623 68.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4390 -5.0098 -1.0369 -0.0005 -0.0004 0.0009 Low frequencies --- 131.1078 213.4644 255.7166 Diagonal vibrational polarizability: 22.9767271 20.6777483 9.5695536 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 131.1076 213.4640 255.7165 Red. masses -- 2.1486 1.1243 2.6301 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0740 3.3544 28.7358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.02 -0.04 0.02 0.00 0.11 0.08 0.06 2 1 -0.34 0.02 -0.01 0.25 0.04 0.00 0.00 0.08 0.11 3 1 0.00 -0.15 -0.03 -0.20 0.27 0.09 0.20 0.00 -0.05 4 1 -0.02 0.23 -0.03 -0.18 -0.22 -0.10 0.20 0.19 0.14 5 6 0.00 0.10 -0.09 0.00 0.02 -0.02 -0.01 0.02 0.00 6 1 -0.10 0.38 -0.03 -0.02 0.08 -0.01 0.10 0.02 0.01 7 1 0.09 0.07 -0.38 0.02 0.02 -0.07 0.04 0.02 0.01 8 6 0.00 -0.04 0.04 0.00 -0.02 0.01 -0.09 -0.04 -0.04 9 1 -0.03 -0.20 -0.01 0.22 0.27 0.09 -0.28 -0.19 -0.08 10 1 0.00 0.06 -0.04 0.00 -0.33 0.26 -0.02 0.05 -0.26 11 1 0.04 -0.03 0.20 -0.23 -0.03 -0.28 -0.06 -0.03 0.12 12 6 0.10 0.04 -0.04 0.04 0.01 -0.02 0.11 0.04 0.09 13 1 0.03 0.00 0.16 0.17 -0.03 -0.27 0.27 -0.06 -0.17 14 1 0.33 0.03 -0.05 -0.22 0.00 -0.01 -0.17 0.08 0.11 15 1 0.01 0.08 -0.21 0.20 0.07 0.19 0.31 0.12 0.35 16 7 0.00 0.04 -0.03 0.00 0.01 -0.01 0.01 0.04 0.06 17 8 0.01 -0.16 0.12 0.00 -0.05 0.03 -0.14 -0.14 -0.15 18 1 -0.11 -0.09 0.32 0.03 0.05 0.13 0.20 0.26 0.07 4 5 6 A A A Frequencies -- 267.8935 287.1916 342.0661 Red. masses -- 1.0716 1.1480 1.5442 Frc consts -- 0.0453 0.0558 0.1065 IR Inten -- 1.4511 0.0212 50.9722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 -0.09 0.04 0.01 2 1 0.28 -0.01 -0.03 0.41 0.04 0.01 -0.09 0.04 0.04 3 1 -0.22 0.22 0.10 -0.15 0.33 0.08 -0.13 0.07 0.07 4 1 -0.20 -0.30 -0.10 -0.12 -0.28 -0.06 -0.14 0.05 -0.08 5 6 -0.01 0.02 -0.02 -0.01 0.00 0.02 0.07 -0.04 0.01 6 1 -0.02 0.07 -0.01 0.00 -0.02 0.01 0.04 -0.11 0.00 7 1 -0.03 0.01 -0.06 0.01 0.01 0.04 0.14 -0.04 0.06 8 6 0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.08 -0.02 -0.08 9 1 -0.19 -0.33 -0.08 -0.07 -0.01 -0.03 -0.20 -0.07 -0.09 10 1 0.00 0.35 -0.23 -0.01 -0.07 -0.07 -0.02 -0.01 -0.21 11 1 0.27 0.02 0.36 -0.08 -0.02 -0.05 -0.08 -0.02 -0.03 12 6 0.00 -0.02 -0.01 0.05 0.01 0.02 0.05 0.03 0.07 13 1 0.07 -0.02 -0.17 -0.13 0.01 0.41 0.14 -0.07 -0.03 14 1 -0.17 -0.02 0.00 0.48 0.03 0.01 -0.08 0.11 0.10 15 1 0.10 0.00 0.13 -0.18 -0.01 -0.32 0.14 0.04 0.21 16 7 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.00 17 8 0.01 0.02 0.02 -0.04 -0.02 -0.02 0.08 0.01 0.01 18 1 0.08 0.13 0.10 -0.04 -0.03 -0.04 -0.38 -0.59 -0.38 7 8 9 A A A Frequencies -- 355.2682 392.8509 433.6003 Red. masses -- 2.1965 1.6665 2.5018 Frc consts -- 0.1633 0.1515 0.2771 IR Inten -- 4.3558 27.7003 3.6226 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.02 0.10 -0.09 -0.04 0.02 0.15 -0.12 2 1 0.24 0.05 0.06 0.18 -0.09 -0.17 0.05 0.16 0.10 3 1 0.13 0.15 -0.10 0.12 -0.09 -0.08 0.02 0.25 -0.22 4 1 0.15 -0.01 0.10 0.13 -0.20 0.11 0.04 0.23 -0.14 5 6 0.05 0.11 -0.11 -0.06 0.03 0.01 -0.12 -0.07 -0.04 6 1 0.07 0.35 -0.05 -0.06 0.04 0.01 -0.20 -0.15 -0.06 7 1 0.03 0.07 -0.36 0.01 0.03 -0.01 -0.13 -0.06 0.05 8 6 -0.05 -0.15 0.05 0.03 0.03 0.11 0.13 -0.03 0.03 9 1 0.01 -0.24 0.02 0.12 -0.04 0.08 0.29 -0.09 0.01 10 1 -0.01 -0.24 0.04 -0.04 0.10 0.18 0.03 0.06 0.18 11 1 -0.20 -0.14 0.15 0.07 0.03 0.18 0.19 -0.03 0.10 12 6 -0.17 0.00 0.05 0.07 0.04 -0.06 0.03 -0.04 0.17 13 1 -0.21 0.13 0.02 0.14 -0.02 -0.16 0.04 -0.19 0.27 14 1 -0.27 0.03 0.06 0.01 -0.03 -0.07 0.02 0.28 0.25 15 1 -0.21 -0.17 0.10 0.13 0.14 -0.03 0.06 -0.16 0.30 16 7 0.00 0.00 0.01 -0.03 0.03 0.00 -0.01 -0.05 -0.13 17 8 0.06 0.02 -0.01 -0.09 0.01 0.00 -0.05 0.02 0.03 18 1 -0.17 -0.18 -0.07 -0.49 -0.49 -0.31 -0.10 -0.03 0.01 10 11 12 A A A Frequencies -- 448.7459 551.8060 736.4906 Red. masses -- 2.1529 3.0585 4.1974 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3121 2.2737 21.8484 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.14 -0.05 -0.01 0.04 0.02 -0.07 0.26 2 1 0.05 0.08 0.34 -0.20 -0.02 0.03 0.03 -0.07 0.23 3 1 0.03 0.18 0.01 -0.14 -0.10 0.29 0.03 -0.07 0.24 4 1 0.03 0.16 0.09 -0.16 0.05 -0.19 0.02 -0.06 0.26 5 6 -0.04 0.05 -0.08 -0.02 0.11 0.10 -0.22 -0.19 -0.21 6 1 0.02 0.31 -0.01 0.00 0.15 0.12 -0.26 -0.17 -0.21 7 1 -0.11 0.00 -0.34 0.01 0.11 0.08 -0.22 -0.18 -0.15 8 6 0.02 0.11 -0.06 0.20 -0.10 -0.13 0.09 -0.05 -0.06 9 1 -0.09 0.30 0.00 0.10 -0.08 -0.12 0.03 -0.06 -0.07 10 1 -0.02 0.20 -0.06 0.26 -0.15 -0.20 0.17 -0.12 -0.15 11 1 0.22 0.09 -0.26 0.12 -0.10 -0.13 0.02 -0.05 -0.07 12 6 0.04 -0.17 -0.02 -0.06 0.01 -0.01 0.01 0.26 -0.02 13 1 0.06 -0.18 -0.07 -0.15 0.30 -0.07 0.02 0.25 -0.03 14 1 0.05 -0.25 -0.04 -0.22 -0.03 -0.01 0.01 0.24 -0.03 15 1 0.06 -0.07 -0.06 -0.15 -0.22 0.02 0.01 0.26 -0.02 16 7 -0.02 -0.12 0.06 0.20 0.02 0.02 0.03 0.01 0.01 17 8 -0.02 0.03 0.00 -0.18 -0.01 0.00 0.07 0.03 0.02 18 1 -0.23 -0.18 -0.10 -0.27 -0.17 -0.14 -0.04 0.01 0.10 13 14 15 A A A Frequencies -- 838.5629 931.4333 982.3601 Red. masses -- 3.2723 2.4737 2.3497 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0463 22.4448 11.8510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.12 -0.01 0.03 -0.19 -0.05 0.07 -0.06 2 1 0.10 -0.04 0.21 0.00 0.04 0.04 0.10 0.06 -0.36 3 1 0.06 0.10 -0.23 -0.04 0.08 -0.17 0.07 -0.06 -0.16 4 1 0.07 -0.03 0.29 0.01 0.08 -0.20 0.08 -0.16 0.34 5 6 0.17 0.09 0.11 -0.01 -0.09 0.05 -0.05 -0.01 -0.03 6 1 0.10 0.04 0.09 0.16 0.38 0.17 0.01 -0.05 -0.04 7 1 0.06 0.06 -0.01 -0.17 -0.16 -0.40 0.03 0.01 0.07 8 6 0.12 -0.10 -0.12 0.02 -0.04 0.03 0.17 -0.05 -0.07 9 1 0.32 -0.06 -0.12 -0.24 0.18 0.11 -0.06 -0.07 -0.06 10 1 -0.13 0.14 0.18 0.04 0.04 -0.09 0.30 -0.18 -0.22 11 1 0.32 -0.10 -0.09 0.20 -0.07 -0.21 -0.10 -0.03 -0.03 12 6 -0.04 0.13 -0.03 -0.01 0.18 0.02 -0.05 -0.10 0.06 13 1 0.07 -0.25 0.07 0.03 0.17 -0.06 0.07 -0.20 -0.09 14 1 0.10 0.26 0.00 0.03 -0.09 -0.05 0.12 -0.36 -0.01 15 1 0.06 0.29 0.02 -0.01 0.28 -0.07 0.07 0.38 -0.10 16 7 -0.23 -0.08 -0.09 0.00 -0.15 0.15 -0.11 0.13 0.14 17 8 -0.04 -0.01 0.00 -0.01 0.02 0.00 0.04 0.00 -0.01 18 1 0.12 0.04 -0.07 0.15 0.00 -0.17 -0.04 0.00 0.07 16 17 18 A A A Frequencies -- 1032.7185 1075.1426 1122.2285 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0719 0.3301 37.8835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.04 -0.06 -0.02 0.07 0.06 -0.01 2 1 0.08 -0.01 0.20 -0.08 -0.04 0.39 -0.17 0.03 -0.26 3 1 0.01 0.13 -0.27 -0.09 0.15 0.03 -0.04 -0.16 0.45 4 1 0.06 0.07 0.06 -0.03 0.20 -0.33 -0.10 -0.09 -0.21 5 6 0.00 0.09 -0.06 0.00 0.01 0.00 -0.07 0.03 0.03 6 1 0.00 -0.40 -0.18 0.00 -0.03 -0.01 0.11 0.02 0.03 7 1 0.02 0.16 0.43 0.00 0.01 0.04 -0.10 0.03 0.09 8 6 0.00 -0.04 0.02 0.00 0.06 -0.05 -0.04 -0.07 -0.06 9 1 -0.14 0.14 0.08 0.26 -0.23 -0.14 0.29 0.07 -0.04 10 1 -0.03 0.10 -0.04 -0.01 -0.12 0.12 -0.34 0.25 0.28 11 1 0.18 -0.06 -0.15 -0.23 0.08 0.26 0.35 -0.08 -0.02 12 6 0.03 0.04 0.03 -0.04 0.01 0.07 -0.01 0.00 0.01 13 1 -0.03 0.29 -0.06 0.07 -0.02 -0.15 0.00 0.01 0.00 14 1 -0.09 -0.18 -0.02 0.09 -0.37 -0.04 0.01 -0.05 0.00 15 1 -0.08 -0.05 -0.08 0.01 0.37 -0.13 0.00 0.07 -0.01 16 7 0.00 -0.05 0.03 0.00 -0.01 0.00 -0.02 0.01 0.04 17 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.07 -0.02 -0.05 18 1 -0.28 0.00 0.29 -0.03 0.00 0.03 -0.16 -0.02 0.18 19 20 21 A A A Frequencies -- 1132.5293 1183.9045 1219.1769 Red. masses -- 1.2687 3.3465 1.2609 Frc consts -- 0.9587 2.7636 1.1043 IR Inten -- 6.7733 90.6718 8.2017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.05 0.07 0.02 -0.04 0.02 -0.01 2 1 0.10 0.00 0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 3 1 0.03 0.05 -0.21 0.04 -0.16 0.27 0.04 -0.04 -0.12 4 1 0.06 -0.01 0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.17 5 6 -0.03 -0.03 0.03 0.22 -0.11 -0.22 0.02 -0.04 0.00 6 1 -0.18 0.14 0.07 0.27 -0.34 -0.28 0.47 0.02 0.03 7 1 0.17 -0.04 -0.15 0.14 -0.09 -0.10 -0.34 -0.07 -0.01 8 6 -0.02 -0.01 -0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 9 1 0.25 -0.04 -0.08 0.07 0.07 0.01 0.22 -0.22 -0.15 10 1 -0.18 0.09 0.18 -0.16 0.12 0.09 0.01 -0.15 0.11 11 1 0.10 -0.01 0.08 0.16 -0.05 -0.03 -0.22 0.10 0.25 12 6 0.09 -0.02 0.05 0.01 0.00 0.06 0.05 0.02 -0.03 13 1 -0.06 0.51 -0.09 0.05 0.12 -0.12 -0.04 0.11 0.08 14 1 -0.18 -0.30 0.00 -0.02 -0.32 -0.01 -0.10 0.13 0.00 15 1 -0.12 -0.23 -0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 16 7 -0.02 0.05 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.05 17 8 0.01 0.00 0.00 -0.19 0.08 0.15 -0.01 0.01 -0.01 18 1 0.26 -0.01 -0.23 0.04 0.12 -0.04 -0.30 0.03 0.29 22 23 24 A A A Frequencies -- 1275.8676 1289.2704 1329.5573 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9990 1.5423 19.4049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.06 -0.09 -0.04 -0.02 -0.01 -0.05 0.04 2 1 0.16 0.07 -0.43 0.24 -0.01 0.17 0.02 -0.04 0.09 3 1 0.18 -0.24 -0.09 0.02 0.08 -0.35 -0.02 0.12 -0.11 4 1 -0.04 -0.23 0.33 0.12 0.11 0.24 0.02 0.12 -0.05 5 6 0.00 0.04 0.04 -0.01 -0.03 -0.04 0.01 -0.09 0.06 6 1 -0.15 0.00 0.03 0.13 0.05 -0.01 0.47 0.24 0.15 7 1 -0.21 0.02 0.02 0.13 0.00 0.05 -0.25 -0.14 -0.16 8 6 -0.05 0.04 0.03 -0.08 -0.04 -0.05 0.00 -0.06 0.05 9 1 0.02 -0.06 -0.01 0.28 0.11 -0.02 -0.10 0.16 0.12 10 1 -0.01 -0.03 0.01 -0.26 0.15 0.18 0.02 0.17 -0.16 11 1 -0.03 0.03 0.01 0.28 -0.04 0.09 0.09 -0.07 -0.22 12 6 -0.06 0.05 0.09 -0.09 -0.02 -0.04 0.00 -0.04 0.06 13 1 0.13 -0.05 -0.22 0.02 -0.34 0.03 0.04 0.10 -0.14 14 1 0.16 -0.36 -0.03 0.22 0.20 0.00 0.01 -0.15 0.02 15 1 -0.05 0.35 -0.12 0.14 0.20 0.15 -0.05 0.10 -0.13 16 7 0.12 -0.13 -0.12 0.16 0.07 0.07 0.00 0.13 -0.13 17 8 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.00 0.02 -0.03 18 1 -0.03 -0.03 0.00 -0.01 0.01 0.00 -0.33 0.07 0.34 25 26 27 A A A Frequencies -- 1397.1417 1432.9893 1444.7680 Red. masses -- 1.1764 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2057 3.0387 6.6468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.06 2 1 0.00 0.01 0.00 0.02 0.02 0.06 0.01 -0.03 -0.34 3 1 0.03 -0.05 -0.01 0.00 -0.09 0.09 0.14 0.09 -0.33 4 1 -0.03 -0.05 -0.01 0.01 -0.07 0.07 -0.17 0.10 -0.34 5 6 0.03 -0.06 0.04 -0.09 0.00 -0.02 0.00 0.00 0.00 6 1 -0.38 0.08 0.07 0.58 0.17 0.04 -0.04 -0.01 0.00 7 1 0.62 -0.06 -0.18 0.59 0.09 0.23 0.06 0.00 0.00 8 6 0.00 0.01 0.00 -0.02 0.03 0.03 0.01 0.00 -0.01 9 1 -0.02 -0.05 -0.02 0.12 -0.17 -0.04 -0.04 0.00 0.00 10 1 0.02 -0.10 0.04 0.13 -0.13 -0.14 -0.02 0.00 0.05 11 1 0.05 0.01 0.02 0.12 0.01 -0.16 -0.05 0.01 0.04 12 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 0.00 13 1 0.02 -0.07 0.03 -0.02 0.10 -0.06 -0.18 0.41 -0.03 14 1 -0.01 -0.04 -0.02 0.03 0.06 0.02 -0.02 0.39 0.11 15 1 -0.01 -0.04 0.02 0.02 0.08 -0.02 0.17 0.41 -0.08 16 7 0.00 -0.03 0.01 -0.02 -0.05 -0.04 0.00 -0.03 0.02 17 8 -0.01 0.05 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 18 1 -0.40 0.15 0.43 0.10 0.00 -0.08 -0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1451.9224 1486.1105 1495.8815 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2224 0.1090 5.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 0.03 -0.03 0.00 0.02 0.01 -0.02 2 1 -0.02 -0.03 -0.28 -0.34 -0.05 -0.20 -0.21 0.01 0.15 3 1 0.08 0.14 -0.28 -0.22 0.41 0.03 -0.02 0.04 0.02 4 1 -0.12 0.13 -0.29 0.15 0.02 0.21 0.00 -0.23 0.14 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 6 1 -0.06 -0.04 -0.01 0.00 -0.02 0.00 -0.01 -0.10 -0.01 7 1 -0.10 0.00 -0.02 -0.01 0.00 -0.02 -0.03 -0.01 -0.10 8 6 -0.06 0.03 0.03 0.00 0.02 -0.02 -0.05 -0.01 -0.01 9 1 0.37 -0.19 -0.06 -0.22 -0.08 -0.03 0.23 0.44 0.11 10 1 0.21 -0.22 -0.29 0.00 -0.28 0.21 0.20 -0.23 -0.31 11 1 0.37 -0.01 -0.20 0.24 0.01 0.04 0.22 0.02 0.45 12 6 0.00 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.02 0.01 13 1 0.07 -0.20 0.06 0.13 0.08 -0.37 -0.02 0.01 0.05 14 1 -0.02 -0.18 -0.06 0.31 0.18 0.05 -0.21 0.13 0.06 15 1 -0.07 -0.21 0.06 -0.10 -0.14 -0.02 -0.03 0.17 -0.20 16 7 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2785 1503.6262 1513.5470 Red. masses -- 1.1031 1.0841 1.0897 Frc consts -- 1.4648 1.4442 1.4707 IR Inten -- 3.4425 1.2050 25.6357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.02 0.02 -0.03 0.01 -0.03 0.01 2 1 0.27 0.01 -0.01 -0.27 0.02 0.22 -0.19 -0.04 -0.30 3 1 -0.19 -0.06 0.37 -0.02 0.04 0.01 -0.19 0.36 0.01 4 1 0.24 0.31 0.20 -0.01 -0.32 0.18 0.14 0.13 0.16 5 6 0.04 0.00 0.00 0.03 0.00 0.01 -0.04 0.03 0.03 6 1 -0.17 -0.03 -0.01 -0.14 -0.04 0.00 0.20 -0.31 -0.05 7 1 -0.15 -0.02 -0.04 -0.13 -0.03 -0.06 0.18 -0.01 -0.32 8 6 -0.03 0.03 0.03 -0.02 0.01 0.03 0.01 -0.01 0.00 9 1 0.07 -0.29 -0.07 0.28 -0.19 -0.05 0.00 0.02 0.01 10 1 0.05 -0.15 -0.01 0.04 0.14 -0.21 -0.05 0.14 0.00 11 1 0.23 -0.01 -0.26 -0.04 -0.01 -0.27 -0.17 0.00 -0.01 12 6 0.02 -0.04 0.00 -0.02 -0.03 -0.02 0.01 0.02 -0.02 13 1 -0.08 0.06 0.11 -0.18 0.34 0.01 -0.13 -0.06 0.36 14 1 -0.28 0.17 0.07 0.30 -0.02 -0.03 -0.20 -0.26 -0.07 15 1 0.02 0.28 -0.21 0.26 0.09 0.34 0.14 0.13 0.12 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.03 0.00 0.03 -0.05 0.00 0.03 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.4104 1530.2255 1540.4666 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9418 17.1915 51.1039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 2 1 0.01 -0.02 -0.18 -0.36 -0.02 -0.04 0.17 -0.02 -0.22 3 1 -0.12 0.13 0.09 -0.04 0.25 -0.14 -0.13 0.05 0.19 4 1 0.11 0.17 0.07 -0.02 -0.22 0.10 0.14 0.32 0.03 5 6 0.00 0.00 -0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.03 6 1 -0.09 0.04 0.01 -0.12 0.45 0.08 -0.09 0.33 0.06 7 1 0.09 0.01 0.05 -0.06 0.03 0.46 -0.03 0.02 0.34 8 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 0.40 0.08 0.02 -0.03 -0.11 -0.03 0.03 0.27 0.07 10 1 0.00 0.41 -0.34 -0.07 0.08 0.07 0.08 -0.09 -0.11 11 1 -0.39 0.00 -0.04 -0.06 0.00 -0.11 0.03 0.01 0.29 12 6 0.00 0.00 0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 13 1 0.17 -0.06 -0.28 -0.02 -0.17 0.23 -0.14 0.19 0.11 14 1 0.06 0.23 0.07 -0.34 -0.05 0.00 0.20 -0.22 -0.08 15 1 -0.19 -0.12 -0.20 -0.03 0.14 -0.16 0.20 -0.02 0.33 16 7 0.00 -0.03 0.03 0.02 0.00 0.00 -0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.03 0.00 0.00 -0.01 -0.03 0.00 0.01 37 38 39 A A A Frequencies -- 3074.3348 3085.3325 3088.5902 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7959 IR Inten -- 8.9895 1.8121 2.2423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 2 1 0.00 -0.04 0.00 0.00 -0.09 0.00 0.02 -0.34 0.02 3 1 0.02 0.01 0.01 0.06 0.03 0.03 0.27 0.14 0.13 4 1 -0.02 0.01 0.01 -0.05 0.02 0.02 -0.23 0.09 0.12 5 6 0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 7 1 -0.04 0.58 -0.09 -0.01 0.08 -0.01 0.00 0.06 -0.01 8 6 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 9 1 -0.01 0.04 -0.12 0.03 -0.15 0.50 0.01 -0.05 0.15 10 1 0.08 0.04 0.05 -0.41 -0.17 -0.21 -0.13 -0.05 -0.07 11 1 -0.01 -0.12 0.01 0.02 0.51 -0.04 0.01 0.18 -0.01 12 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 13 1 0.03 0.01 0.02 0.20 0.08 0.10 -0.37 -0.15 -0.17 14 1 0.00 0.01 -0.05 -0.02 0.07 -0.28 0.03 -0.12 0.49 15 1 -0.03 0.01 0.02 -0.17 0.07 0.11 0.31 -0.14 -0.20 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.6774 3146.6821 3181.9248 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2572 4.2647 0.0202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.01 2 1 -0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 -0.16 0.01 3 1 -0.39 -0.21 -0.19 -0.03 -0.01 -0.02 -0.13 -0.07 -0.06 4 1 0.34 -0.14 -0.18 0.01 0.00 -0.01 0.02 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 6 1 0.00 -0.03 0.12 0.01 0.14 -0.58 0.00 0.00 0.00 7 1 0.00 0.08 -0.01 -0.05 0.78 -0.11 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 0.05 9 1 0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 0.14 -0.47 10 1 -0.15 -0.06 -0.07 0.00 0.00 0.00 -0.15 -0.07 -0.07 11 1 0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 0.33 -0.02 12 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.06 13 1 -0.21 -0.08 -0.10 0.03 0.01 0.01 0.44 0.18 0.20 14 1 0.02 -0.07 0.30 0.00 0.00 0.02 0.02 -0.12 0.50 15 1 0.18 -0.08 -0.12 -0.01 0.00 0.00 -0.11 0.04 0.05 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4631 3186.2423 3189.6285 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6315 6.6428 IR Inten -- 1.1429 0.4898 0.8741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 2 1 0.01 -0.09 0.00 0.03 -0.41 0.02 -0.04 0.56 -0.03 3 1 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 0.43 0.21 0.21 4 1 0.02 -0.01 -0.01 0.04 -0.01 -0.01 -0.08 0.02 0.04 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 7 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 8 6 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.04 -0.02 9 1 -0.03 0.12 -0.42 0.02 -0.13 0.42 0.00 -0.04 0.10 10 1 0.18 0.06 0.10 0.54 0.22 0.27 0.38 0.15 0.19 11 1 0.03 0.64 -0.04 0.00 0.14 -0.02 0.01 0.32 -0.03 12 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 13 1 -0.33 -0.13 -0.15 0.12 0.05 0.05 0.15 0.06 0.07 14 1 -0.02 0.10 -0.39 0.01 -0.04 0.15 0.01 -0.05 0.19 15 1 0.08 -0.03 -0.04 -0.03 0.01 0.02 -0.08 0.03 0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.9874 3206.1866 3824.6998 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2031 IR Inten -- 0.1528 0.3598 105.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 2 1 0.00 0.09 -0.01 0.00 -0.26 0.01 0.00 0.00 0.00 3 1 -0.06 -0.04 -0.03 0.33 0.18 0.17 0.00 0.00 0.00 4 1 -0.17 0.07 0.09 0.69 -0.28 -0.37 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 13 1 0.38 0.16 0.19 0.10 0.04 0.05 0.00 0.00 0.00 14 1 -0.02 0.06 -0.23 0.00 0.01 -0.05 0.00 0.00 0.00 15 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.71 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39847 673.33580 674.99395 X 0.99972 -0.01433 0.01857 Y 0.02113 0.89395 -0.44767 Z -0.01018 0.44794 0.89401 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55285 2.68030 2.67371 Zero-point vibrational energy 443276.7 (Joules/Mol) 105.94566 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.63 307.13 367.92 385.44 413.20 (Kelvin) 492.16 511.15 565.22 623.85 645.64 793.92 1059.64 1206.50 1340.12 1413.40 1485.85 1546.89 1614.63 1629.45 1703.37 1754.12 1835.69 1854.97 1912.93 2010.17 2061.75 2078.70 2088.99 2138.18 2152.24 2160.00 2163.38 2177.65 2188.97 2201.65 2216.39 4423.28 4439.10 4443.79 4452.54 4527.37 4578.07 4581.73 4584.29 4589.16 4602.62 4612.98 5502.88 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138222 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.604 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.643 16.504 Vibration 1 0.612 1.922 2.930 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.698 1.490 Vibration 6 0.721 1.591 1.202 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264509D-63 -63.577560 -146.392741 Total V=0 0.120520D+15 14.081058 32.422835 Vib (Bot) 0.517939D-76 -76.285722 -175.654366 Vib (Bot) 1 0.155451D+01 0.191595 0.441163 Vib (Bot) 2 0.929143D+00 -0.031917 -0.073493 Vib (Bot) 3 0.761148D+00 -0.118531 -0.272927 Vib (Bot) 4 0.722184D+00 -0.141352 -0.325475 Vib (Bot) 5 0.666889D+00 -0.175946 -0.405131 Vib (Bot) 6 0.542124D+00 -0.265902 -0.612261 Vib (Bot) 7 0.517540D+00 -0.286056 -0.658668 Vib (Bot) 8 0.456061D+00 -0.340977 -0.785128 Vib (Bot) 9 0.400711D+00 -0.397169 -0.914515 Vib (Bot) 10 0.382537D+00 -0.417327 -0.960931 Vib (Bot) 11 0.283905D+00 -0.546827 -1.259116 Vib (V=0) 0.235992D+02 1.372897 3.161211 Vib (V=0) 1 0.213295D+01 0.328980 0.757504 Vib (V=0) 2 0.155513D+01 0.191768 0.441561 Vib (V=0) 3 0.141068D+01 0.149430 0.344075 Vib (V=0) 4 0.137838D+01 0.139369 0.320908 Vib (V=0) 5 0.133351D+01 0.124997 0.287816 Vib (V=0) 6 0.123749D+01 0.092543 0.213089 Vib (V=0) 7 0.121962D+01 0.086223 0.198536 Vib (V=0) 8 0.117675D+01 0.070685 0.162757 Vib (V=0) 9 0.114076D+01 0.057193 0.131692 Vib (V=0) 10 0.112955D+01 0.052906 0.121820 Vib (V=0) 11 0.107498D+01 0.031400 0.072302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000316 -0.000000099 0.000000019 2 1 0.000000840 -0.000000248 0.000000206 3 1 0.000000588 -0.000000224 0.000000741 4 1 0.000000618 -0.000000227 -0.000000066 5 6 -0.000000219 -0.000000809 0.000000085 6 1 -0.000000333 0.000000260 -0.000000527 7 1 0.000000079 -0.000000353 -0.000000461 8 6 -0.000000157 -0.000000198 0.000000476 9 1 -0.000000575 0.000000279 0.000000185 10 1 -0.000000026 0.000000118 0.000000726 11 1 0.000000175 0.000000004 0.000000140 12 6 -0.000000208 0.000000282 0.000000753 13 1 -0.000000281 0.000000169 0.000000475 14 1 -0.000000751 0.000000330 -0.000000006 15 1 -0.000000224 0.000000035 -0.000000148 16 7 -0.000000481 0.000000556 -0.000000300 17 8 0.000000673 -0.000000114 -0.000001162 18 1 -0.000000032 0.000000240 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000881 RMS 0.000000160 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00169 0.00323 0.00369 0.00412 0.00541 Eigenvalues --- 0.04628 0.04756 0.04793 0.04875 0.04928 Eigenvalues --- 0.04933 0.05089 0.05150 0.05249 0.05542 Eigenvalues --- 0.07392 0.09343 0.12524 0.12619 0.13040 Eigenvalues --- 0.13383 0.14023 0.15145 0.16695 0.17049 Eigenvalues --- 0.17157 0.17623 0.18087 0.19284 0.19454 Eigenvalues --- 0.22424 0.28779 0.29070 0.30051 0.32439 Eigenvalues --- 0.33917 0.34364 0.34890 0.35012 0.35042 Eigenvalues --- 0.35120 0.35276 0.35369 0.35598 0.35780 Eigenvalues --- 0.35975 0.46455 0.52572 Angle between quadratic step and forces= 73.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R2 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R3 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R4 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R5 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R6 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R7 2.93428 0.00000 0.00000 0.00000 0.00000 2.93427 R8 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R11 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R15 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R16 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A2 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A3 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A4 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A5 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A6 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A7 1.92555 0.00000 0.00000 0.00000 0.00000 1.92554 A8 1.84943 0.00000 0.00000 0.00000 0.00000 1.84943 A9 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A10 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A11 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A12 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A13 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A14 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A15 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A17 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A18 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A19 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A20 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A21 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A24 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A25 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A26 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A27 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A28 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A29 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 D1 1.10552 0.00000 0.00000 0.00001 0.00001 1.10553 D2 -0.96563 0.00000 0.00000 0.00001 0.00001 -0.96562 D3 -3.08295 0.00000 0.00000 0.00001 0.00001 -3.08294 D4 -3.08645 0.00000 0.00000 0.00001 0.00001 -3.08644 D5 1.12559 0.00000 0.00000 0.00001 0.00001 1.12560 D6 -0.99173 0.00000 0.00000 0.00001 0.00001 -0.99172 D7 -0.98348 0.00000 0.00000 0.00001 0.00001 -0.98347 D8 -3.05463 0.00000 0.00000 0.00001 0.00001 -3.05462 D9 1.11124 0.00000 0.00000 0.00001 0.00001 1.11125 D10 -3.07714 0.00000 0.00000 -0.00001 -0.00001 -3.07715 D11 -0.98720 0.00000 0.00000 -0.00001 -0.00001 -0.98721 D12 1.11335 0.00000 0.00000 -0.00001 -0.00001 1.11334 D13 -1.03889 0.00000 0.00000 -0.00001 -0.00001 -1.03890 D14 1.05106 0.00000 0.00000 -0.00001 -0.00001 1.05105 D15 -3.13158 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D16 1.02792 0.00000 0.00000 -0.00001 -0.00001 1.02791 D17 3.11786 0.00000 0.00000 -0.00001 -0.00001 3.11785 D18 -1.06478 0.00000 0.00000 -0.00001 -0.00001 -1.06479 D19 -0.27555 0.00000 0.00000 0.00003 0.00003 -0.27552 D20 -2.45550 0.00000 0.00000 0.00003 0.00003 -2.45547 D21 1.81343 0.00000 0.00000 0.00003 0.00003 1.81345 D22 -3.11983 0.00000 0.00000 -0.00001 -0.00001 -3.11984 D23 1.08871 0.00000 0.00000 -0.00001 -0.00001 1.08870 D24 -1.00808 0.00000 0.00000 -0.00001 -0.00001 -1.00809 D25 -1.02767 0.00000 0.00000 -0.00001 -0.00001 -1.02767 D26 -3.10231 0.00000 0.00000 -0.00001 -0.00001 -3.10232 D27 1.08409 0.00000 0.00000 -0.00001 -0.00001 1.08408 D28 1.06155 0.00000 0.00000 -0.00001 -0.00001 1.06154 D29 -1.01309 0.00000 0.00000 -0.00001 -0.00001 -1.01310 D30 -3.10988 0.00000 0.00000 -0.00001 -0.00001 -3.10989 D31 1.06094 0.00000 0.00000 0.00000 0.00000 1.06094 D32 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D33 -1.05643 0.00000 0.00000 0.00000 0.00000 -1.05642 D34 -3.13310 0.00000 0.00000 0.00000 0.00000 -3.13310 D35 -1.04955 0.00000 0.00000 0.00000 0.00000 -1.04955 D36 1.03272 0.00000 0.00000 0.00000 0.00000 1.03272 D37 -1.02762 0.00000 0.00000 0.00000 0.00000 -1.02761 D38 1.05594 0.00000 0.00000 0.00000 0.00000 1.05594 D39 3.13820 0.00000 0.00000 0.00000 0.00000 3.13821 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-1.409390D-11 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) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.09 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R15 R(12,15) 1.089 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5043 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0302 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0444 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.7856 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7403 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.7184 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.4713 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3257 -DE/DX = 0.0 ! ! A8 A(6,5,16) 105.9647 -DE/DX = 0.0 ! ! A9 A(6,5,17) 114.659 -DE/DX = 0.0 ! ! A10 A(7,5,16) 104.9899 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.8578 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5487 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.765 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.0894 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.2708 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.6953 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.8688 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.1282 -DE/DX = 0.0 ! ! A19 A(13,12,14) 109.7099 -DE/DX = 0.0 ! ! A20 A(13,12,15) 109.8724 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8941 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.5897 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0657 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.6749 -DE/DX = 0.0 ! ! A25 A(1,16,5) 108.7426 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.137 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5995 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4154 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.7866 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.1329 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4425 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 63.3416 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) -55.3263 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -176.6399 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -176.8403 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) 64.4918 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -56.8218 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -56.3492 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -175.0171 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 63.6692 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -176.3073 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -56.5623 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 63.7904 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -59.5239 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 60.2211 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -179.4262 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 58.8952 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 178.6402 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -61.0071 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) -15.7877 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -140.6899 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 103.9017 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) -178.7533 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) 62.3785 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -57.7585 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -58.8809 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -177.7491 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 62.1139 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) 60.8224 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) -58.0458 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -178.1828 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 60.7874 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -179.8339 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -60.5287 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -179.5137 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) -60.135 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 59.1702 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -58.878 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 60.5007 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) 179.8059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|YZ 13712|11-Feb-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||Title Card Required||1,1|C,0.4436088471,-0.8732 378963,-1.2511469927|H,0.5382027843,-0.241998171,-2.1353776466|H,1.310 284992,-1.5288564971,-1.1659949796|H,-0.4756262928,-1.4542249065,-1.30 40187742|C,-0.8963103363,0.8870446527,-0.1105938609|H,-0.8611919485,1. 5518680001,0.7577113745|H,-0.7855917761,1.4618011377,-1.0334866847|C,1 .5797556802,0.9172860875,0.0157958274|H,1.532244056,1.5324156322,0.915 3365189|H,2.4836008863,0.3079792277,0.0331577629|H,1.5807019424,1.5510 797909,-0.8718441833|C,0.3340268832,-0.845319593,1.2087876722|H,1.2381 901893,-1.45252039,1.2535436512|H,0.2808361318,-0.1991393068,2.0865284 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00000017,-0.00000048,0.00000075,-0.00000033,0.,0.00000022,-0.00000003, 0.00000015,0.00000048,-0.00000056,0.00000030,-0.00000067,0.00000011,0. 00000116,0.00000003,-0.00000024,0.00000114|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 6 minutes 53.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 15:03:16 2015.