Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1796. 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\ROH_opt .chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.70393 0.08199 0. H -4.06061 -0.42411 0.87267 H -4.06059 1.09079 0.00196 H -4.06061 -0.42072 -0.87463 C -1.65062 -1.36996 0. H -2.0076 -1.87447 -0.87346 H -0.58062 -1.36998 -0.00038 H -2.00698 -1.87425 0.87384 C -1.65059 0.80792 1.2574 H -0.58059 0.80769 1.25753 H -2.00704 1.81681 1.25728 H -2.00747 0.30367 2.13106 C -1.65059 0.80792 -1.2574 H -2.00741 1.81668 -1.2575 H -2.0071 0.30341 -2.13106 O -0.22059 0.80813 -1.25727 H 0.09984 1.2606 -2.04098 N -2.16393 0.08197 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,18) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.43 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4713 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(13,16,17) 109.4983 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A31 A(9,18,13) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,18,9) 179.9785 estimate D2E/DX2 ! ! D12 D(6,5,18,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,18,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,18,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 59.9855 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,18,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,18,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,18,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,18,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,16,17) -60.0002 estimate D2E/DX2 ! ! D29 D(15,13,16,17) 59.9998 estimate D2E/DX2 ! ! D30 D(18,13,16,17) 179.9998 estimate D2E/DX2 ! ! D31 D(14,13,18,1) 59.9888 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 179.9888 estimate D2E/DX2 ! ! D33 D(14,13,18,9) -60.0112 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -60.0112 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 59.9888 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 179.9888 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 179.9888 estimate D2E/DX2 ! ! D38 D(16,13,18,5) -60.0112 estimate D2E/DX2 ! ! D39 D(16,13,18,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703934 0.081986 0.000000 2 1 0 -4.060607 -0.424106 0.872672 3 1 0 -4.060588 1.090794 0.001956 4 1 0 -4.060607 -0.420717 -0.874628 5 6 0 -1.650619 -1.369965 0.000000 6 1 0 -2.007600 -1.874472 -0.873463 7 1 0 -0.580619 -1.369978 -0.000377 8 1 0 -2.006983 -1.874255 0.873840 9 6 0 -1.650592 0.807923 1.257405 10 1 0 -0.580592 0.807689 1.257532 11 1 0 -2.007038 1.816807 1.257277 12 1 0 -2.007473 0.303672 2.131056 13 6 0 -1.650592 0.807923 -1.257405 14 1 0 -2.007408 1.816676 -1.257504 15 1 0 -2.007104 0.303411 -2.131056 16 8 0 -0.220592 0.808134 -1.257273 17 1 0 0.099841 1.260600 -2.040980 18 7 0 -2.163934 0.081967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732078 3.444313 2.733878 0.000000 6 H 2.732804 3.060619 3.711324 2.515600 1.070000 7 H 3.444314 3.710419 4.262111 3.711567 1.070000 8 H 2.733152 2.514022 3.710659 3.063867 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514809 10 H 3.444314 3.711595 3.710390 4.262112 2.732860 11 H 2.733095 3.063781 2.513960 3.710617 3.444314 12 H 2.732860 2.515661 3.060704 3.711366 2.733095 13 C 2.514809 3.444313 2.733878 2.732078 2.514809 14 H 2.732886 3.711385 2.515689 3.060744 3.444314 15 H 2.733069 3.710598 3.063742 2.513931 2.732887 16 O 3.773817 4.560788 4.051065 4.049964 2.893065 17 H 4.474755 5.351348 4.638059 4.636436 3.761593 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732804 0.000000 10 H 3.710994 2.514870 3.061802 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710990 3.062683 2.514748 1.070000 1.747303 13 C 2.733151 2.732803 3.444314 2.514810 2.733095 14 H 3.711073 3.710911 4.262112 2.733069 3.062559 15 H 2.514899 3.061843 3.711015 3.444315 3.711033 16 O 3.246087 2.540389 3.863683 2.892837 2.540442 17 H 3.953869 3.398091 4.770974 3.761419 3.398279 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732861 3.444315 0.000000 14 H 2.514781 3.711000 1.070000 0.000000 15 H 3.710953 4.262113 1.070000 1.747303 0.000000 16 O 3.245270 3.863703 1.430000 2.051796 2.051796 17 H 3.953076 4.770993 1.970513 2.315934 2.315932 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 O 0.000000 17 H 0.960000 0.000000 18 N 2.425826 3.267943 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 1.611721 0.956792 -0.000309 2 1 0 2.516077 0.384921 0.001663 3 1 0 1.580809 1.572234 -0.875051 4 1 0 1.578895 1.575232 0.872248 5 6 0 0.447857 -0.883705 1.257570 6 1 0 0.416455 -0.266575 2.131106 7 1 0 -0.392964 -1.545460 1.257973 8 1 0 1.352039 -1.455854 1.257398 9 6 0 0.447596 -0.884188 -1.257239 10 1 0 -0.392886 -1.546373 -1.256897 11 1 0 0.415382 -0.267426 -2.131005 12 1 0 1.352071 -1.455873 -1.257351 13 6 0 -0.899740 0.827058 -0.000022 14 1 0 -0.931608 1.443977 -0.873690 15 1 0 -0.931609 1.444023 0.873613 16 8 0 -2.023183 -0.057688 0.000001 17 1 0 -2.834811 0.455011 -0.000011 18 7 0 0.401859 0.003989 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596144 2.5857909 2.5828421 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5055775098 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.384003273 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33149 -14.64707 -10.46511 -10.41113 -10.40140 Alpha occ. eigenvalues -- -10.40140 -1.21644 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80591 -0.72107 -0.69845 -0.69562 Alpha occ. eigenvalues -- -0.65775 -0.63815 -0.60667 -0.59314 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57329 -0.53257 -0.45762 Alpha virt. eigenvalues -- -0.12098 -0.09480 -0.06928 -0.06330 -0.06110 Alpha virt. eigenvalues -- -0.05008 -0.02562 -0.02364 -0.01295 -0.00341 Alpha virt. eigenvalues -- -0.00126 0.00270 0.01398 0.02524 0.04432 Alpha virt. eigenvalues -- 0.05312 0.05392 0.28685 0.28890 0.29294 Alpha virt. eigenvalues -- 0.31550 0.31580 0.36509 0.43622 0.43748 Alpha virt. eigenvalues -- 0.47379 0.51785 0.55325 0.55721 0.59091 Alpha virt. eigenvalues -- 0.62618 0.63402 0.64691 0.67520 0.68107 Alpha virt. eigenvalues -- 0.69593 0.70718 0.71893 0.73461 0.74329 Alpha virt. eigenvalues -- 0.74849 0.75641 0.76541 0.79395 0.79996 Alpha virt. eigenvalues -- 0.84976 0.89119 1.00378 1.05658 1.11722 Alpha virt. eigenvalues -- 1.12914 1.25223 1.25485 1.26947 1.29304 Alpha virt. eigenvalues -- 1.29893 1.41816 1.44022 1.52717 1.58825 Alpha virt. eigenvalues -- 1.59203 1.61004 1.61677 1.63856 1.65178 Alpha virt. eigenvalues -- 1.65224 1.68043 1.77729 1.78219 1.84205 Alpha virt. eigenvalues -- 1.84649 1.85596 1.88287 1.89765 1.90054 Alpha virt. eigenvalues -- 1.91458 1.94697 1.95105 1.96422 1.96972 Alpha virt. eigenvalues -- 1.97004 2.11830 2.13793 2.16524 2.21129 Alpha virt. eigenvalues -- 2.23023 2.23885 2.35698 2.36344 2.40248 Alpha virt. eigenvalues -- 2.43455 2.44833 2.49773 2.49826 2.50968 Alpha virt. eigenvalues -- 2.52382 2.52855 2.57141 2.64540 2.69196 Alpha virt. eigenvalues -- 2.71241 2.72797 2.73160 2.75890 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83048 3.03150 3.09253 3.09952 Alpha virt. eigenvalues -- 3.13526 3.25702 3.26273 3.26326 3.27638 Alpha virt. eigenvalues -- 3.27641 3.29872 3.34266 3.36424 3.78908 Alpha virt. eigenvalues -- 3.94117 4.30183 4.33213 4.34230 4.34294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899926 0.394363 0.391343 0.391327 -0.038774 -0.002429 2 H 0.394363 0.487307 -0.023839 -0.023839 -0.002487 -0.000330 3 H 0.391343 -0.023839 0.497744 -0.025056 0.003565 -0.000009 4 H 0.391327 -0.023839 -0.025056 0.497773 -0.002732 0.002789 5 C -0.038774 -0.002487 0.003565 -0.002732 4.917658 0.390386 6 H -0.002429 -0.000330 -0.000009 0.002789 0.390386 0.504184 7 H 0.003108 0.000020 -0.000152 0.000000 0.392744 -0.022557 8 H -0.002710 0.002653 0.000033 -0.000357 0.392269 -0.025702 9 C -0.038776 -0.002486 -0.002733 0.003566 -0.042002 0.003394 10 H 0.003108 0.000019 0.000002 -0.000152 -0.002108 0.000033 11 H -0.002444 -0.000326 0.002798 -0.000010 0.003394 -0.000172 12 H -0.002693 0.002642 -0.000360 0.000033 -0.002689 0.000025 13 C -0.035676 0.002983 -0.002375 -0.002374 -0.035864 -0.002005 14 H -0.000767 -0.000079 0.003454 -0.000613 0.004405 -0.000074 15 H -0.000797 -0.000080 -0.000607 0.003473 -0.006387 0.003426 16 O 0.001505 -0.000049 -0.000009 -0.000008 -0.000073 -0.000636 17 H -0.000100 0.000002 -0.000002 -0.000002 0.000084 -0.000015 18 N 0.237694 -0.025330 -0.027030 -0.027032 0.228821 -0.027078 7 8 9 10 11 12 1 C 0.003108 -0.002710 -0.038776 0.003108 -0.002444 -0.002693 2 H 0.000020 0.002653 -0.002486 0.000019 -0.000326 0.002642 3 H -0.000152 0.000033 -0.002733 0.000002 0.002798 -0.000360 4 H 0.000000 -0.000357 0.003566 -0.000152 -0.000010 0.000033 5 C 0.392744 0.392269 -0.042002 -0.002108 0.003394 -0.002689 6 H -0.022557 -0.025702 0.003394 0.000033 -0.000172 0.000025 7 H 0.466228 -0.023610 -0.002112 0.002473 0.000033 -0.000348 8 H -0.023610 0.502119 -0.002686 -0.000349 0.000026 0.002580 9 C -0.002112 -0.002686 4.917636 0.392749 0.390385 0.392266 10 H 0.002473 -0.000349 0.392749 0.466230 -0.022552 -0.023615 11 H 0.000033 0.000026 0.390385 -0.022552 0.504178 -0.025703 12 H -0.000348 0.002580 0.392266 -0.023615 -0.025703 0.502135 13 C -0.004469 0.003412 -0.035869 -0.004470 -0.002002 0.003413 14 H 0.000244 -0.000114 -0.006390 -0.000147 0.003426 -0.000054 15 H -0.000149 -0.000054 0.004406 0.000244 -0.000073 -0.000114 16 O 0.008398 0.000150 -0.000057 0.008389 -0.000638 0.000151 17 H -0.000211 -0.000001 0.000084 -0.000211 -0.000015 -0.000001 18 N -0.025399 -0.026989 0.228814 -0.025397 -0.027071 -0.026995 13 14 15 16 17 18 1 C -0.035676 -0.000767 -0.000797 0.001505 -0.000100 0.237694 2 H 0.002983 -0.000079 -0.000080 -0.000049 0.000002 -0.025330 3 H -0.002375 0.003454 -0.000607 -0.000009 -0.000002 -0.027030 4 H -0.002374 -0.000613 0.003473 -0.000008 -0.000002 -0.027032 5 C -0.035864 0.004405 -0.006387 -0.000073 0.000084 0.228821 6 H -0.002005 -0.000074 0.003426 -0.000636 -0.000015 -0.027078 7 H -0.004469 0.000244 -0.000149 0.008398 -0.000211 -0.025399 8 H 0.003412 -0.000114 -0.000054 0.000150 -0.000001 -0.026989 9 C -0.035869 -0.006390 0.004406 -0.000057 0.000084 0.228814 10 H -0.004470 -0.000147 0.000244 0.008389 -0.000211 -0.025397 11 H -0.002002 0.003426 -0.000073 -0.000638 -0.000015 -0.027071 12 H 0.003413 -0.000054 -0.000114 0.000151 -0.000001 -0.026995 13 C 4.692705 0.389495 0.389494 0.238641 -0.017361 0.224824 14 H 0.389495 0.560751 -0.045121 -0.036227 -0.002132 -0.033413 15 H 0.389494 -0.045121 0.560742 -0.036221 -0.002131 -0.033402 16 O 0.238641 -0.036227 -0.036221 8.096833 0.298420 -0.045881 17 H -0.017361 -0.002132 -0.002131 0.298420 0.361954 0.003864 18 N 0.224824 -0.033413 -0.033402 -0.045881 0.003864 6.857691 Mulliken charges: 1 1 C -0.197210 2 H 0.188857 3 H 0.183232 4 H 0.183211 5 C -0.200209 6 H 0.176770 7 H 0.205759 8 H 0.179330 9 C -0.200189 10 H 0.205756 11 H 0.176769 12 H 0.179327 13 C 0.197498 14 H 0.163355 15 H 0.163352 16 O -0.532689 17 H 0.357772 18 N -0.430692 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358090 5 C 0.361651 9 C 0.361662 13 C 0.524205 16 O -0.174917 18 N -0.430692 Electronic spatial extent (au): = 624.4886 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2314 Y= 1.4519 Z= 0.0000 Tot= 1.9038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3769 YY= -29.7402 ZZ= -30.7611 XY= -3.5756 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9158 YY= -1.4475 ZZ= -2.4683 XY= -3.5756 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5878 YYY= 0.2617 ZZZ= -0.0028 XYY= -0.7536 XXY= 11.5863 XXZ= 0.0011 XZZ= 0.9228 YZZ= -2.0599 YYZ= 0.0015 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4663 YYYY= -185.9015 ZZZZ= -177.5943 XXXY= -24.0755 XXXZ= 0.0071 YYYX= -0.5971 YYYZ= 0.0126 ZZZX= -0.0046 ZZZY= -0.0072 XXYY= -79.0224 XXZZ= -94.0677 YYZZ= -55.7310 XXYZ= -0.0081 YYXZ= -0.0007 ZZXY= -1.6100 N-N= 2.815055775098D+02 E-N=-1.225374744464D+03 KE= 2.866909102711D+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 0.023293967 0.002104480 -0.003628832 2 1 -0.000658802 -0.007293277 0.012585778 3 1 -0.002127810 0.014787079 0.000311426 4 1 -0.002130239 -0.007628982 -0.012674463 5 6 -0.004151398 0.018611160 0.000267433 6 1 -0.006617071 -0.003922604 -0.012849020 7 1 0.013414151 0.004243230 -0.000954589 8 1 -0.007165771 -0.003233204 0.012726000 9 6 -0.004151152 -0.009546101 -0.015979398 10 1 0.013413494 -0.001301706 -0.004146616 11 1 -0.006607123 0.013090314 -0.003032429 12 1 -0.007175184 -0.009399710 0.009163916 13 6 0.033798315 -0.002455432 0.004272186 14 1 -0.012772069 0.014309687 0.006821252 15 1 -0.012764777 -0.013067955 -0.008981169 16 8 -0.023401218 -0.012090940 0.020936959 17 1 0.000684384 0.003789710 -0.006564026 18 7 0.005118303 -0.000995749 0.001725591 ------------------------------------------------------------------- Cartesian Forces: Max 0.033798315 RMS 0.010933840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022763665 RMS 0.008136861 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.96437260D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06565535 RMS(Int)= 0.00177090 Iteration 2 RMS(Cart)= 0.00146909 RMS(Int)= 0.00114715 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00114715 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01393 0.00000 0.03555 0.03555 2.05756 R2 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R3 2.02201 0.01465 0.00000 0.03739 0.03739 2.05940 R4 2.91018 -0.01838 0.00000 -0.06029 -0.06029 2.84989 R5 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R6 2.02201 0.01341 0.00000 0.03423 0.03423 2.05623 R7 2.02201 0.01430 0.00000 0.03649 0.03649 2.05850 R8 2.91018 -0.01631 0.00000 -0.05350 -0.05350 2.85668 R9 2.02201 0.01341 0.00000 0.03422 0.03422 2.05623 R10 2.02201 0.01454 0.00000 0.03711 0.03711 2.05911 R11 2.02201 0.01431 0.00000 0.03650 0.03650 2.05850 R12 2.91018 -0.01631 0.00000 -0.05349 -0.05349 2.85668 R13 2.02201 0.01775 0.00000 0.04529 0.04529 2.06729 R14 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R15 2.70231 -0.02272 0.00000 -0.05289 -0.05289 2.64942 R16 2.91018 -0.02276 0.00000 -0.07468 -0.07468 2.83550 R17 1.81414 0.00737 0.00000 0.01284 0.01284 1.82697 A1 1.91063 0.00355 0.00000 0.01825 0.01796 1.92860 A2 1.91063 0.00354 0.00000 0.01822 0.01794 1.92857 A3 1.91063 -0.00500 0.00000 -0.02936 -0.02963 1.88101 A4 1.91063 0.00309 0.00000 0.02022 0.02016 1.93079 A5 1.91063 -0.00259 0.00000 -0.01367 -0.01383 1.89680 A6 1.91063 -0.00259 0.00000 -0.01366 -0.01383 1.89681 A7 1.91063 0.00371 0.00000 0.01958 0.01928 1.92991 A8 1.91063 0.00385 0.00000 0.02078 0.02048 1.93111 A9 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A10 1.91063 0.00473 0.00000 0.02808 0.02779 1.93842 A11 1.91063 -0.00436 0.00000 -0.02394 -0.02422 1.88642 A12 1.91063 -0.00452 0.00000 -0.02461 -0.02489 1.88574 A13 1.91063 0.00371 0.00000 0.01957 0.01927 1.92990 A14 1.91063 0.00473 0.00000 0.02808 0.02779 1.93843 A15 1.91063 -0.00436 0.00000 -0.02392 -0.02420 1.88643 A16 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A17 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A18 1.91063 -0.00452 0.00000 -0.02462 -0.02490 1.88573 A19 1.91063 0.00225 0.00000 0.03294 0.02844 1.93907 A20 1.91063 0.01312 0.00000 0.07519 0.07067 1.98130 A21 1.91063 -0.00297 0.00000 -0.04232 -0.04135 1.86929 A22 1.91063 0.01312 0.00000 0.07518 0.07066 1.98130 A23 1.91063 -0.00297 0.00000 -0.04233 -0.04135 1.86928 A24 1.91063 -0.02255 0.00000 -0.09866 -0.09881 1.81182 A25 1.91111 -0.00342 0.00000 -0.01904 -0.01904 1.89206 A26 1.91063 0.00094 0.00000 0.00942 0.00935 1.91999 A27 1.91063 0.00094 0.00000 0.00941 0.00935 1.91998 A28 1.91063 -0.00154 0.00000 -0.01373 -0.01370 1.89693 A29 1.91063 -0.00057 0.00000 0.00084 0.00076 1.91140 A30 1.91063 0.00011 0.00000 -0.00298 -0.00295 1.90769 A31 1.91063 0.00011 0.00000 -0.00296 -0.00293 1.90770 D1 1.04526 0.00023 0.00000 0.00647 0.00652 1.05177 D2 -1.04914 -0.00023 0.00000 -0.00609 -0.00613 -1.05527 D3 3.13965 0.00000 0.00000 0.00018 0.00018 3.13984 D4 3.13965 -0.00007 0.00000 0.00247 0.00258 -3.14095 D5 1.04526 -0.00053 0.00000 -0.01009 -0.01007 1.03519 D6 -1.04914 -0.00030 0.00000 -0.00382 -0.00375 -1.05289 D7 -1.04914 0.00054 0.00000 0.01050 0.01048 -1.03866 D8 3.13965 0.00008 0.00000 -0.00206 -0.00217 3.13748 D9 1.04526 0.00031 0.00000 0.00421 0.00415 1.04940 D10 1.04682 -0.00098 0.00000 -0.01594 -0.01594 1.03088 D11 3.14122 0.00040 0.00000 0.00187 0.00186 -3.14011 D12 -1.04757 0.00026 0.00000 -0.00306 -0.00306 -1.05063 D13 3.14122 -0.00120 0.00000 -0.01880 -0.01880 3.12242 D14 -1.04757 0.00018 0.00000 -0.00099 -0.00099 -1.04856 D15 1.04682 0.00004 0.00000 -0.00592 -0.00591 1.04092 D16 -1.04757 -0.00084 0.00000 -0.01414 -0.01415 -1.06172 D17 1.04682 0.00054 0.00000 0.00367 0.00366 1.05048 D18 3.14122 0.00040 0.00000 -0.00126 -0.00126 3.13996 D19 3.14134 0.00120 0.00000 0.01878 0.01878 -3.12307 D20 1.04694 -0.00018 0.00000 0.00097 0.00097 1.04791 D21 -1.04745 -0.00004 0.00000 0.00591 0.00590 -1.04155 D22 -1.04745 0.00098 0.00000 0.01592 0.01592 -1.03153 D23 3.14134 -0.00040 0.00000 -0.00189 -0.00189 3.13945 D24 1.04694 -0.00026 0.00000 0.00305 0.00304 1.04999 D25 1.04694 0.00084 0.00000 0.01412 0.01412 1.06107 D26 -1.04745 -0.00054 0.00000 -0.00369 -0.00369 -1.05114 D27 3.14134 -0.00040 0.00000 0.00125 0.00124 -3.14060 D28 -1.04720 -0.00941 0.00000 -0.06621 -0.07105 -1.11826 D29 1.04719 0.00941 0.00000 0.06622 0.07107 1.11826 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 1.04700 -0.00044 0.00000 -0.00577 -0.00649 1.04051 D32 3.14140 -0.00016 0.00000 -0.00447 -0.00517 3.13623 D33 -1.04739 -0.00072 0.00000 -0.00707 -0.00781 -1.05520 D34 -1.04739 0.00044 0.00000 0.00573 0.00644 -1.04095 D35 1.04700 0.00072 0.00000 0.00703 0.00777 1.05477 D36 3.14140 0.00016 0.00000 0.00442 0.00512 -3.13667 D37 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D38 -1.04739 0.00028 0.00000 0.00128 0.00130 -1.04609 D39 1.04700 -0.00028 0.00000 -0.00132 -0.00134 1.04566 Item Value Threshold Converged? Maximum Force 0.022764 0.000450 NO RMS Force 0.008137 0.000300 NO Maximum Displacement 0.255748 0.001800 NO RMS Displacement 0.065795 0.001200 NO Predicted change in Energy=-1.069783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.668104 0.089070 -0.012244 2 1 0 -4.001519 -0.430759 0.884488 3 1 0 -4.016590 1.121615 -0.006663 4 1 0 -4.016624 -0.428906 -0.905477 5 6 0 -1.643534 -1.332416 -0.019495 6 1 0 -2.025545 -1.830277 -0.910290 7 1 0 -0.556179 -1.296402 -0.038151 8 1 0 -2.003446 -1.827725 0.881466 9 6 0 -1.643498 0.805995 1.215161 10 1 0 -0.556133 0.803545 1.174979 11 1 0 -2.024939 1.826582 1.200615 12 1 0 -2.003973 0.273757 2.094584 13 6 0 -1.677839 0.798735 -1.241478 14 1 0 -2.075231 1.817183 -1.201474 15 1 0 -2.074894 0.254626 -2.103479 16 8 0 -0.281023 0.738667 -1.136908 17 1 0 0.102034 1.182516 -1.905644 18 7 0 -2.160007 0.088285 -0.010939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088813 0.000000 3 H 1.089781 1.790039 0.000000 4 H 1.089785 1.790030 1.792201 0.000000 5 C 2.473775 2.681467 3.413770 2.689396 0.000000 6 H 2.681116 3.014026 3.673481 2.434801 1.089639 7 H 3.406507 3.670282 4.221640 3.671442 1.088112 8 H 2.691451 2.437996 3.679692 3.033603 1.089311 9 C 2.473769 2.683127 2.687756 3.413768 2.469247 10 H 3.406514 3.671318 3.670451 4.221638 2.677973 11 H 2.681412 3.017018 2.433346 3.672828 3.407846 12 H 2.691127 2.439440 3.030632 3.680335 2.679373 13 C 2.444544 3.380957 2.664352 2.662689 2.456873 14 H 2.633988 3.621473 2.383330 2.983545 3.391668 15 H 2.634196 3.620715 2.986383 2.381751 2.654762 16 O 3.627557 4.392686 3.921551 3.920651 2.719271 17 H 4.358272 5.217915 4.535736 4.534353 3.595754 18 N 1.508098 2.112430 2.124779 2.124785 1.511691 6 7 8 9 10 6 H 0.000000 7 H 1.790164 0.000000 8 H 1.791895 1.795155 0.000000 9 C 3.407849 2.678270 2.679066 0.000000 10 H 3.666679 2.425173 3.017358 1.088110 0.000000 11 H 4.222386 3.666719 3.668281 1.089636 1.790154 12 H 3.668336 3.018288 2.426496 1.089314 1.795157 13 C 2.672506 2.663779 3.392817 2.456890 2.664115 14 H 3.659402 3.654484 4.198708 2.654999 2.997106 15 H 2.402697 2.996292 3.640218 3.391678 3.654618 16 O 3.113549 2.329053 3.691469 2.719026 2.329102 17 H 3.820241 3.172666 4.611136 3.595563 3.172860 18 N 2.123156 2.119048 2.119433 1.511692 2.119059 11 12 13 14 15 11 H 0.000000 12 H 1.791895 0.000000 13 C 2.672221 3.392827 0.000000 14 H 2.402634 3.640225 1.093964 0.000000 15 H 3.659314 4.198705 1.093962 1.804217 0.000000 16 O 3.112686 3.691509 1.402012 2.094409 2.094405 17 H 3.819382 4.611175 1.938131 2.374687 2.374686 18 N 2.123155 2.119428 1.500483 2.100868 2.100865 16 17 18 16 O 0.000000 17 H 0.966793 0.000000 18 N 2.285035 3.147074 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 1.607736 0.874245 -0.000641 2 1 0 2.480519 0.223277 0.001440 3 1 0 1.594881 1.492503 -0.897978 4 1 0 1.593286 1.496057 0.894219 5 6 0 0.367222 -0.873206 1.235119 6 1 0 0.375444 -0.225506 2.111322 7 1 0 -0.538369 -1.476059 1.213687 8 1 0 1.256601 -1.501815 1.213835 9 6 0 0.366946 -0.874608 -1.234127 10 1 0 -0.538306 -1.477923 -1.211486 11 1 0 0.374297 -0.227896 -2.111063 12 1 0 1.256679 -1.502714 -1.212660 13 6 0 -0.836808 0.876126 -0.000346 14 1 0 -0.788444 1.492721 -0.902693 15 1 0 -0.788452 1.493415 0.901524 16 8 0 -1.904727 -0.032272 0.000002 17 1 0 -2.731623 0.468660 -0.000197 18 7 0 0.380104 -0.001699 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029755 2.7847636 2.7804652 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 287.3893894209 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\ROH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.000186 0.000003 0.020323 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392213569 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003696757 -0.000482232 0.000838936 2 1 -0.002140262 0.000105351 -0.000167989 3 1 -0.001245333 -0.000059057 0.000275693 4 1 -0.001245008 -0.000222552 0.000195025 5 6 -0.000064765 0.000674343 0.001497801 6 1 0.000030315 -0.001219347 0.000089676 7 1 -0.000872315 -0.001352249 -0.000177149 8 1 -0.000060092 -0.000944342 -0.000224440 9 6 -0.000065092 -0.001645604 0.000171374 10 1 -0.000872655 0.000830100 0.001082979 11 1 0.000032261 0.000532646 0.001100280 12 1 -0.000061634 0.000666608 0.000705134 13 6 0.013485775 -0.002055009 0.003574667 14 1 -0.000865943 0.001517465 -0.001450872 15 1 -0.000863207 0.000496706 -0.002039462 16 8 -0.006549397 0.005254051 -0.009103663 17 1 0.003667727 0.000115974 -0.000198975 18 7 -0.006007132 -0.002212852 0.003830983 ------------------------------------------------------------------- Cartesian Forces: Max 0.013485775 RMS 0.002949506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015128266 RMS 0.002644886 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-03 DEPred=-1.07D-02 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4660D-01 Trust test= 7.67D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04632 0.04778 0.04818 0.05865 0.05905 Eigenvalues --- 0.05956 0.05956 0.05961 0.05964 0.05970 Eigenvalues --- 0.06310 0.10769 0.13163 0.14314 0.14432 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16634 Eigenvalues --- 0.23982 0.27768 0.28519 0.28519 0.32626 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38499 0.40544 0.55363 RFO step: Lambda=-1.58744154D-03 EMin= 2.29999956D-03 Quartic linear search produced a step of -0.15343. Iteration 1 RMS(Cart)= 0.03219040 RMS(Int)= 0.00045822 Iteration 2 RMS(Cart)= 0.00052966 RMS(Int)= 0.00019003 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 0.00047 -0.00545 0.01001 0.00455 2.06211 R2 2.05939 0.00034 -0.00574 0.01019 0.00445 2.06384 R3 2.05940 0.00034 -0.00574 0.01019 0.00446 2.06385 R4 2.84989 0.00093 0.00925 -0.01273 -0.00348 2.84642 R5 2.05912 0.00047 -0.00569 0.01042 0.00472 2.06384 R6 2.05623 -0.00091 -0.00525 0.00655 0.00130 2.05753 R7 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R8 2.85668 0.00233 0.00821 -0.00685 0.00136 2.85804 R9 2.05623 -0.00091 -0.00525 0.00655 0.00130 2.05753 R10 2.05911 0.00047 -0.00569 0.01041 0.00472 2.06383 R11 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R12 2.85668 0.00233 0.00821 -0.00685 0.00136 2.85804 R13 2.06729 0.00167 -0.00695 0.01519 0.00824 2.07553 R14 2.06729 0.00167 -0.00695 0.01519 0.00824 2.07553 R15 2.64942 -0.00379 0.00811 -0.02104 -0.01293 2.63649 R16 2.83550 0.01294 0.01146 0.01898 0.03044 2.86594 R17 1.82697 0.00166 -0.00197 0.00570 0.00373 1.83070 A1 1.92860 -0.00177 -0.00276 -0.00452 -0.00726 1.92134 A2 1.92857 -0.00177 -0.00275 -0.00453 -0.00726 1.92131 A3 1.88101 0.00262 0.00455 0.00549 0.01005 1.89106 A4 1.93079 -0.00109 -0.00309 -0.00005 -0.00314 1.92765 A5 1.89680 0.00110 0.00212 0.00200 0.00413 1.90093 A6 1.89681 0.00110 0.00212 0.00199 0.00412 1.90093 A7 1.92991 -0.00117 -0.00296 0.00001 -0.00292 1.92700 A8 1.93111 -0.00120 -0.00314 -0.00349 -0.00659 1.92453 A9 1.89046 0.00106 0.00309 -0.00085 0.00228 1.89274 A10 1.93842 -0.00092 -0.00426 0.00440 0.00017 1.93860 A11 1.88642 0.00172 0.00372 0.00361 0.00736 1.89377 A12 1.88574 0.00069 0.00382 -0.00373 0.00013 1.88588 A13 1.92990 -0.00117 -0.00296 0.00000 -0.00292 1.92698 A14 1.93843 -0.00092 -0.00426 0.00441 0.00018 1.93860 A15 1.88643 0.00173 0.00371 0.00362 0.00736 1.89380 A16 1.93112 -0.00120 -0.00314 -0.00349 -0.00659 1.92453 A17 1.89046 0.00106 0.00309 -0.00085 0.00228 1.89275 A18 1.88573 0.00069 0.00382 -0.00374 0.00012 1.88586 A19 1.93907 0.00017 -0.00436 -0.01416 -0.01813 1.92095 A20 1.98130 -0.00424 -0.01084 0.00736 -0.00286 1.97844 A21 1.86929 -0.00285 0.00634 -0.01898 -0.01304 1.85625 A22 1.98130 -0.00424 -0.01084 0.00736 -0.00287 1.97843 A23 1.86928 -0.00285 0.00634 -0.01898 -0.01303 1.85625 A24 1.81182 0.01513 0.01516 0.03726 0.05231 1.86413 A25 1.89206 0.00599 0.00292 0.02614 0.02906 1.92112 A26 1.91999 -0.00060 -0.00143 -0.00944 -0.01085 1.90914 A27 1.91998 -0.00060 -0.00143 -0.00945 -0.01086 1.90912 A28 1.89693 -0.00054 0.00210 -0.00959 -0.00739 1.88954 A29 1.91140 -0.00014 -0.00012 0.00204 0.00168 1.91308 A30 1.90769 0.00095 0.00045 0.01333 0.01367 1.92135 A31 1.90770 0.00096 0.00045 0.01334 0.01368 1.92138 D1 1.05177 -0.00047 -0.00100 -0.00342 -0.00442 1.04735 D2 -1.05527 0.00048 0.00094 0.00613 0.00707 -1.04819 D3 3.13984 0.00000 -0.00003 0.00135 0.00132 3.14116 D4 -3.14095 -0.00046 -0.00040 -0.00456 -0.00497 3.13727 D5 1.03519 0.00049 0.00154 0.00499 0.00653 1.04172 D6 -1.05289 0.00001 0.00058 0.00021 0.00078 -1.05211 D7 -1.03866 -0.00048 -0.00161 -0.00226 -0.00387 -1.04253 D8 3.13748 0.00047 0.00033 0.00728 0.00763 -3.13807 D9 1.04940 0.00000 -0.00064 0.00251 0.00188 1.05128 D10 1.03088 0.00002 0.00245 -0.01775 -0.01532 1.01555 D11 -3.14011 -0.00120 -0.00029 -0.03411 -0.03440 3.10868 D12 -1.05063 0.00046 0.00047 -0.00847 -0.00799 -1.05862 D13 3.12242 0.00020 0.00288 -0.01617 -0.01330 3.10913 D14 -1.04856 -0.00102 0.00015 -0.03253 -0.03238 -1.08094 D15 1.04092 0.00065 0.00091 -0.00689 -0.00597 1.03495 D16 -1.06172 0.00047 0.00217 -0.01097 -0.00881 -1.07053 D17 1.05048 -0.00075 -0.00056 -0.02733 -0.02789 1.02259 D18 3.13996 0.00091 0.00019 -0.00169 -0.00148 3.13848 D19 -3.12307 -0.00020 -0.00288 0.01595 0.01309 -3.10998 D20 1.04791 0.00102 -0.00015 0.03231 0.03216 1.08007 D21 -1.04155 -0.00065 -0.00090 0.00668 0.00576 -1.03580 D22 -1.03153 -0.00002 -0.00244 0.01754 0.01511 -1.01641 D23 3.13945 0.00120 0.00029 0.03389 0.03418 -3.10955 D24 1.04999 -0.00046 -0.00047 0.00826 0.00778 1.05777 D25 1.06107 -0.00047 -0.00217 0.01075 0.00860 1.06966 D26 -1.05114 0.00075 0.00057 0.02711 0.02767 -1.02347 D27 -3.14060 -0.00091 -0.00019 0.00147 0.00127 -3.13934 D28 -1.11826 0.00368 0.01090 0.00341 0.01519 -1.10307 D29 1.11826 -0.00368 -0.01090 -0.00339 -0.01516 1.10310 D30 -3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D31 1.04051 -0.00140 0.00100 -0.01844 -0.01724 1.02327 D32 3.13623 -0.00189 0.00079 -0.02774 -0.02682 3.10941 D33 -1.05520 -0.00091 0.00120 -0.00912 -0.00766 -1.06286 D34 -1.04095 0.00140 -0.00099 0.01807 0.01688 -1.02407 D35 1.05477 0.00091 -0.00119 0.00876 0.00731 1.06207 D36 -3.13667 0.00189 -0.00079 0.02738 0.02647 -3.11020 D37 3.14138 0.00000 0.00000 -0.00018 -0.00018 3.14120 D38 -1.04609 -0.00049 -0.00020 -0.00949 -0.00976 -1.05585 D39 1.04566 0.00049 0.00021 0.00913 0.00941 1.05507 Item Value Threshold Converged? Maximum Force 0.015128 0.000450 NO RMS Force 0.002645 0.000300 NO Maximum Displacement 0.144361 0.001800 NO RMS Displacement 0.031989 0.001200 NO Predicted change in Energy=-1.110562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.651936 0.092223 -0.017659 2 1 0 -4.005779 -0.424367 0.876039 3 1 0 -4.000807 1.127138 -0.015508 4 1 0 -4.000885 -0.426157 -0.913368 5 6 0 -1.650936 -1.344520 -0.001378 6 1 0 -2.046356 -1.849169 -0.885537 7 1 0 -0.562461 -1.333421 -0.025514 8 1 0 -2.018485 -1.827628 0.905785 9 6 0 -1.650841 0.796059 1.234801 10 1 0 -0.562348 0.810577 1.213544 11 1 0 -2.045460 1.814393 1.229554 12 1 0 -2.019151 0.252316 2.106655 13 6 0 -1.656155 0.802445 -1.247719 14 1 0 -2.075516 1.816642 -1.204586 15 1 0 -2.074926 0.257707 -2.104576 16 8 0 -0.261856 0.778159 -1.204752 17 1 0 0.102608 1.227046 -1.982037 18 7 0 -2.145753 0.084650 -0.004692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091223 0.000000 3 H 1.092138 1.789428 0.000000 4 H 1.092143 1.789415 1.794123 0.000000 5 C 2.463432 2.676159 3.410453 2.682793 0.000000 6 H 2.664602 2.995422 3.665411 2.417834 1.092137 7 H 3.402555 3.673638 4.228082 3.665266 1.088800 8 H 2.684537 2.432974 3.675463 3.033702 1.091526 9 C 2.463418 2.676544 2.682393 3.410447 2.471886 10 H 3.402565 3.673720 3.665213 4.228097 2.702870 11 H 2.664991 2.996644 2.417826 3.665497 3.413148 12 H 2.684088 2.432901 3.032466 3.675341 2.670069 13 C 2.449614 3.396491 2.668550 2.668148 2.482510 14 H 2.620596 3.616220 2.365601 2.970186 3.408948 15 H 2.620986 3.616281 2.971385 2.365579 2.677749 16 O 3.656821 4.448901 3.939015 3.938987 2.807743 17 H 4.386708 5.270162 4.551398 4.551240 3.689293 18 N 1.506258 2.120020 2.127939 2.127940 1.512410 6 7 8 9 10 6 H 0.000000 7 H 1.790972 0.000000 8 H 1.791669 1.797655 0.000000 9 C 3.413136 2.703266 2.669671 0.000000 10 H 3.699009 2.476286 3.029055 1.088797 0.000000 11 H 4.230284 3.699083 3.656483 1.092134 1.790956 12 H 3.656527 3.030289 2.401718 1.091530 1.797659 13 C 2.704532 2.692931 3.418501 2.482535 2.693380 14 H 3.679785 3.688149 4.211606 2.678162 3.024763 15 H 2.434296 3.023530 3.662524 3.408975 3.688289 16 O 3.192052 2.437157 3.785530 2.807315 2.437109 17 H 3.909407 3.290333 4.708459 3.688954 3.290493 18 N 2.127305 2.125599 2.121785 1.512410 2.125615 11 12 13 14 15 11 H 0.000000 12 H 1.791670 0.000000 13 C 2.704160 3.418513 0.000000 14 H 2.434327 3.662596 1.098326 0.000000 15 H 3.679750 4.211603 1.098323 1.800073 0.000000 16 O 3.190747 3.785500 1.395173 2.089930 2.089923 17 H 3.908131 4.708435 1.952628 2.386687 2.386690 18 N 2.127307 2.121774 1.516592 2.108192 2.108192 16 17 18 16 O 0.000000 17 H 0.968765 0.000000 18 N 2.338838 3.204697 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 1.561504 0.936141 -0.000749 2 1 0 2.474986 0.339218 -0.000172 3 1 0 1.519688 1.556897 -0.898345 4 1 0 1.519599 1.558445 0.895778 5 6 0 0.433287 -0.870809 1.236407 6 1 0 0.429967 -0.222432 2.115246 7 1 0 -0.441678 -1.518815 1.239344 8 1 0 1.354451 -1.455318 1.201246 9 6 0 0.432807 -0.872148 -1.235479 10 1 0 -0.441692 -1.520784 -1.236941 11 1 0 0.428244 -0.224758 -2.115036 12 1 0 1.354427 -1.455952 -1.200472 13 6 0 -0.885820 0.830271 -0.000177 14 1 0 -0.843851 1.458169 -0.900344 15 1 0 -0.843866 1.458540 0.899729 16 8 0 -1.955471 -0.065471 0.000006 17 1 0 -2.794577 0.418684 -0.000114 18 7 0 0.382486 -0.001265 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734896 2.7204043 2.7110523 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 285.6444128049 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\ROH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.000044 -0.000049 -0.019417 Ang= -2.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393044514 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376477 0.000408418 -0.000714824 2 1 -0.000265721 0.000619326 -0.001068665 3 1 -0.000368852 -0.001366315 0.000035623 4 1 -0.000367933 0.000651665 0.001203467 5 6 0.000350956 0.000316305 -0.000377053 6 1 0.000729904 0.000060804 0.001061135 7 1 -0.000613046 -0.000354033 -0.000055792 8 1 0.000835247 -0.000023736 -0.001207196 9 6 0.000353166 0.000166185 -0.000460438 10 1 -0.000614551 0.000229060 0.000277988 11 1 0.000727348 -0.000948418 0.000478432 12 1 0.000837306 0.001056296 -0.000584769 13 6 0.005146677 0.001250974 -0.002157741 14 1 0.000020537 -0.000736020 -0.000335521 15 1 0.000016822 0.000658894 0.000468774 16 8 -0.005537276 -0.000578012 0.000994083 17 1 -0.000442427 -0.000567648 0.000981750 18 7 -0.000431680 -0.000843745 0.001460747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005537276 RMS 0.001264321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005895504 RMS 0.001053107 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.31D-04 DEPred=-1.11D-03 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4853D-01 3.9022D-01 Trust test= 7.48D-01 RLast= 1.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04739 0.04870 0.05053 0.05559 0.05806 Eigenvalues --- 0.05892 0.05892 0.05901 0.05950 0.05966 Eigenvalues --- 0.06339 0.10804 0.13411 0.14282 0.14468 Eigenvalues --- 0.15500 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16402 Eigenvalues --- 0.26590 0.27773 0.28519 0.28601 0.31335 Eigenvalues --- 0.36888 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.38511 0.45463 0.55864 RFO step: Lambda=-2.38285209D-04 EMin= 2.28540869D-03 Quartic linear search produced a step of -0.17500. Iteration 1 RMS(Cart)= 0.01094952 RMS(Int)= 0.00005723 Iteration 2 RMS(Cart)= 0.00006737 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06211 -0.00108 -0.00080 -0.00111 -0.00191 2.06021 R2 2.06384 -0.00118 -0.00078 -0.00135 -0.00213 2.06171 R3 2.06385 -0.00118 -0.00078 -0.00135 -0.00213 2.06172 R4 2.84642 0.00139 0.00061 0.00317 0.00378 2.85019 R5 2.06384 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R6 2.05753 -0.00062 -0.00023 -0.00110 -0.00133 2.05621 R7 2.06269 -0.00127 -0.00073 -0.00164 -0.00237 2.06032 R8 2.85804 0.00043 -0.00024 0.00192 0.00168 2.85972 R9 2.05753 -0.00062 -0.00023 -0.00110 -0.00133 2.05620 R10 2.06383 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R11 2.06269 -0.00128 -0.00073 -0.00164 -0.00237 2.06032 R12 2.85804 0.00043 -0.00024 0.00192 0.00168 2.85973 R13 2.07553 -0.00070 -0.00144 0.00079 -0.00065 2.07488 R14 2.07553 -0.00070 -0.00144 0.00079 -0.00065 2.07488 R15 2.63649 -0.00590 0.00226 -0.01518 -0.01292 2.62357 R16 2.86594 -0.00020 -0.00533 0.00916 0.00383 2.86977 R17 1.83070 -0.00122 -0.00065 -0.00066 -0.00131 1.82939 A1 1.92134 -0.00075 0.00127 -0.00627 -0.00500 1.91634 A2 1.92131 -0.00075 0.00127 -0.00626 -0.00499 1.91632 A3 1.89106 0.00062 -0.00176 0.00611 0.00435 1.89541 A4 1.92765 -0.00079 0.00055 -0.00466 -0.00412 1.92353 A5 1.90093 0.00087 -0.00072 0.00578 0.00504 1.90597 A6 1.90093 0.00087 -0.00072 0.00578 0.00504 1.90597 A7 1.92700 -0.00051 0.00051 -0.00433 -0.00382 1.92318 A8 1.92453 -0.00062 0.00115 -0.00429 -0.00315 1.92137 A9 1.89274 0.00065 -0.00040 0.00418 0.00378 1.89652 A10 1.93860 -0.00056 -0.00003 -0.00317 -0.00320 1.93539 A11 1.89377 0.00020 -0.00129 0.00293 0.00164 1.89542 A12 1.88588 0.00093 -0.00002 0.00521 0.00518 1.89105 A13 1.92698 -0.00052 0.00051 -0.00434 -0.00383 1.92315 A14 1.93860 -0.00056 -0.00003 -0.00316 -0.00319 1.93541 A15 1.89380 0.00020 -0.00129 0.00295 0.00166 1.89545 A16 1.92453 -0.00062 0.00115 -0.00429 -0.00315 1.92138 A17 1.89275 0.00065 -0.00040 0.00418 0.00377 1.89652 A18 1.88586 0.00092 -0.00002 0.00520 0.00517 1.89103 A19 1.92095 -0.00069 0.00317 -0.00535 -0.00213 1.91881 A20 1.97844 0.00138 0.00050 0.00279 0.00331 1.98175 A21 1.85625 0.00130 0.00228 0.00072 0.00305 1.85930 A22 1.97843 0.00138 0.00050 0.00278 0.00330 1.98172 A23 1.85625 0.00130 0.00228 0.00071 0.00304 1.85929 A24 1.86413 -0.00482 -0.00915 -0.00174 -0.01086 1.85327 A25 1.92112 0.00003 -0.00509 0.00899 0.00391 1.92503 A26 1.90914 0.00039 0.00190 0.00483 0.00673 1.91587 A27 1.90912 0.00039 0.00190 0.00483 0.00673 1.91585 A28 1.88954 0.00036 0.00129 0.00203 0.00334 1.89289 A29 1.91308 0.00005 -0.00029 -0.00137 -0.00170 1.91137 A30 1.92135 -0.00058 -0.00239 -0.00508 -0.00749 1.91387 A31 1.92138 -0.00058 -0.00239 -0.00508 -0.00749 1.91390 D1 1.04735 0.00027 0.00077 0.00145 0.00222 1.04958 D2 -1.04819 -0.00026 -0.00124 -0.00278 -0.00402 -1.05221 D3 3.14116 0.00000 -0.00023 -0.00067 -0.00090 3.14026 D4 3.13727 0.00023 0.00087 0.00081 0.00168 3.13895 D5 1.04172 -0.00030 -0.00114 -0.00342 -0.00456 1.03716 D6 -1.05211 -0.00004 -0.00014 -0.00131 -0.00144 -1.05355 D7 -1.04253 0.00031 0.00068 0.00208 0.00276 -1.03977 D8 -3.13807 -0.00022 -0.00133 -0.00215 -0.00348 -3.14156 D9 1.05128 0.00004 -0.00033 -0.00004 -0.00036 1.05092 D10 1.01555 -0.00007 0.00268 0.00167 0.00435 1.01991 D11 3.10868 0.00067 0.00602 0.00971 0.01574 3.12441 D12 -1.05862 -0.00040 0.00140 -0.00071 0.00070 -1.05793 D13 3.10913 -0.00020 0.00233 0.00058 0.00290 3.11203 D14 -1.08094 0.00054 0.00567 0.00862 0.01428 -1.06665 D15 1.03495 -0.00052 0.00104 -0.00180 -0.00076 1.03419 D16 -1.07053 -0.00022 0.00154 0.00148 0.00302 -1.06751 D17 1.02259 0.00052 0.00488 0.00953 0.01440 1.03700 D18 3.13848 -0.00054 0.00026 -0.00090 -0.00064 3.13784 D19 -3.10998 0.00020 -0.00229 -0.00010 -0.00239 -3.11237 D20 1.08007 -0.00054 -0.00563 -0.00815 -0.01377 1.06630 D21 -1.03580 0.00052 -0.00101 0.00228 0.00127 -1.03453 D22 -1.01641 0.00007 -0.00264 -0.00120 -0.00385 -1.02026 D23 -3.10955 -0.00067 -0.00598 -0.00925 -0.01523 -3.12478 D24 1.05777 0.00040 -0.00136 0.00118 -0.00019 1.05758 D25 1.06966 0.00022 -0.00150 -0.00102 -0.00252 1.06714 D26 -1.02347 -0.00052 -0.00484 -0.00907 -0.01390 -1.03737 D27 -3.13934 0.00054 -0.00022 0.00136 0.00114 -3.13820 D28 -1.10307 -0.00070 -0.00266 0.00131 -0.00138 -1.10445 D29 1.10310 0.00070 0.00265 -0.00134 0.00134 1.10444 D30 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D31 1.02327 0.00023 0.00302 -0.00222 0.00078 1.02406 D32 3.10941 0.00058 0.00469 0.00191 0.00658 3.11599 D33 -1.06286 -0.00012 0.00134 -0.00635 -0.00502 -1.06788 D34 -1.02407 -0.00023 -0.00295 0.00323 0.00029 -1.02378 D35 1.06207 0.00012 -0.00128 0.00736 0.00609 1.06816 D36 -3.11020 -0.00058 -0.00463 -0.00090 -0.00551 -3.11571 D37 3.14120 0.00000 0.00003 0.00052 0.00055 -3.14144 D38 -1.05585 0.00035 0.00171 0.00465 0.00635 -1.04950 D39 1.05507 -0.00035 -0.00165 -0.00361 -0.00525 1.04981 Item Value Threshold Converged? Maximum Force 0.005896 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.040499 0.001800 NO RMS Displacement 0.010960 0.001200 NO Predicted change in Energy=-1.492058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.660361 0.091461 -0.016445 2 1 0 -4.017575 -0.424791 0.874874 3 1 0 -4.014545 1.123374 -0.012696 4 1 0 -4.014488 -0.425329 -0.909660 5 6 0 -1.646782 -1.341874 -0.005690 6 1 0 -2.033133 -1.848359 -0.891474 7 1 0 -0.559038 -1.324650 -0.027409 8 1 0 -2.009849 -1.835458 0.896115 9 6 0 -1.646852 0.798743 1.230366 10 1 0 -0.559104 0.808701 1.204836 11 1 0 -2.032950 1.819192 1.226021 12 1 0 -2.010250 0.264630 2.108637 13 6 0 -1.658204 0.802624 -1.248012 14 1 0 -2.074100 1.818016 -1.208382 15 1 0 -2.074308 0.260834 -2.107593 16 8 0 -0.271524 0.768586 -1.189425 17 1 0 0.108186 1.213853 -1.960606 18 7 0 -2.152168 0.084542 -0.004404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090214 0.000000 3 H 1.091011 1.784546 0.000000 4 H 1.091014 1.784537 1.789700 0.000000 5 C 2.471652 2.690184 3.418156 2.695040 0.000000 6 H 2.678889 3.014057 3.678238 2.439489 1.091058 7 H 3.409354 3.685829 4.234804 3.677945 1.088098 8 H 2.696289 2.453853 3.687740 3.044316 1.090272 9 C 2.471639 2.691419 2.693799 3.418152 2.471856 10 H 3.409363 3.686651 3.677156 4.234808 2.696922 11 H 2.679038 3.016206 2.438299 3.677703 3.414465 12 H 2.696077 2.454959 3.042153 3.688242 2.680176 13 C 2.455838 3.402913 2.679781 2.678511 2.478379 14 H 2.630196 3.625911 2.382754 2.981096 3.407928 15 H 2.630048 3.625117 2.982799 2.381210 2.677582 16 O 3.649465 4.440537 3.939641 3.938715 2.783272 17 H 4.386510 5.267542 4.560641 4.559368 3.665153 18 N 1.508257 2.124216 2.132531 2.132532 1.513300 6 7 8 9 10 6 H 0.000000 7 H 1.787131 0.000000 8 H 1.787787 1.794066 0.000000 9 C 3.414464 2.697061 2.680020 0.000000 10 H 3.691509 2.463658 3.031756 1.088094 0.000000 11 H 4.234940 3.691509 3.669583 1.091057 1.787110 12 H 3.669593 3.032247 2.424991 1.090274 1.794072 13 C 2.701000 2.687625 3.417661 2.478406 2.687847 14 H 3.680273 3.683267 4.216741 2.677489 3.022838 15 H 2.435022 3.022741 3.663448 3.407937 3.683502 16 O 3.168666 2.411344 3.761953 2.783491 2.411803 17 H 3.886571 3.259821 4.684572 3.665347 3.260283 18 N 2.130063 2.127066 2.125461 1.513302 2.127091 11 12 13 14 15 11 H 0.000000 12 H 1.787789 0.000000 13 C 2.700867 3.417670 0.000000 14 H 2.434751 3.663291 1.097981 0.000000 15 H 3.680105 4.216719 1.097979 1.798165 0.000000 16 O 3.168718 3.762227 1.388334 2.085891 2.085875 17 H 3.886577 4.684819 1.948598 2.386048 2.386028 18 N 2.130063 2.125444 1.518619 2.112011 2.112001 16 17 18 16 O 0.000000 17 H 0.968071 0.000000 18 N 2.325728 3.195507 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 1.576907 0.921995 -0.000134 2 1 0 2.484806 0.318435 0.001497 3 1 0 1.548462 1.544270 -0.895828 4 1 0 1.546837 1.546626 0.893870 5 6 0 0.413709 -0.874549 1.236177 6 1 0 0.410064 -0.231432 2.117537 7 1 0 -0.468647 -1.511251 1.232230 8 1 0 1.324903 -1.472778 1.212932 9 6 0 0.413993 -0.875242 -1.235679 10 1 0 -0.468165 -1.512209 -1.231428 11 1 0 0.410174 -0.232626 -2.117402 12 1 0 1.325378 -1.473167 -1.212058 13 6 0 -0.877621 0.841791 -0.000353 14 1 0 -0.833135 1.470120 -0.899678 15 1 0 -0.833161 1.470814 0.898487 16 8 0 -1.940283 -0.051640 -0.000005 17 1 0 -2.781612 0.427242 -0.000195 18 7 0 0.384918 -0.002127 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686287 2.7336089 2.7234006 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 285.8915255951 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\ROH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000105 0.000109 0.005455 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393204544 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321118 0.000039311 -0.000064813 2 1 0.000229725 0.000117900 -0.000192295 3 1 0.000274316 -0.000289121 -0.000003665 4 1 0.000274214 0.000137126 0.000255018 5 6 -0.000196200 0.000005234 -0.000074639 6 1 0.000048590 0.000183199 0.000315111 7 1 -0.000298906 0.000069109 -0.000019121 8 1 0.000168478 0.000183870 -0.000241770 9 6 -0.000200512 0.000055714 -0.000041658 10 1 -0.000294159 -0.000022342 -0.000071653 11 1 0.000048192 -0.000365292 -0.000000750 12 1 0.000170475 0.000119163 -0.000277943 13 6 0.001299630 0.000562066 -0.000974046 14 1 -0.000248749 -0.000426990 -0.000002595 15 1 -0.000245866 0.000214946 0.000368364 16 8 -0.000609048 0.000163072 -0.000271347 17 1 -0.000067516 -0.000293238 0.000510034 18 7 -0.000673781 -0.000453728 0.000787766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299630 RMS 0.000356445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099308 RMS 0.000241198 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-04 DEPred=-1.49D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 8.4853D-01 1.5139D-01 Trust test= 1.07D+00 RLast= 5.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04703 0.04842 0.05008 0.05618 0.05749 Eigenvalues --- 0.05845 0.05863 0.05873 0.05903 0.05910 Eigenvalues --- 0.06271 0.10430 0.13363 0.14292 0.14467 Eigenvalues --- 0.15237 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.17408 Eigenvalues --- 0.24969 0.27720 0.28519 0.28879 0.33636 Eigenvalues --- 0.36917 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37733 0.43262 0.55413 RFO step: Lambda=-3.14196759D-05 EMin= 2.28003762D-03 Quartic linear search produced a step of 0.03731. Iteration 1 RMS(Cart)= 0.00792697 RMS(Int)= 0.00005224 Iteration 2 RMS(Cart)= 0.00005384 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06021 -0.00029 -0.00007 -0.00073 -0.00080 2.05940 R2 2.06171 -0.00036 -0.00008 -0.00096 -0.00104 2.06067 R3 2.06172 -0.00036 -0.00008 -0.00096 -0.00104 2.06068 R4 2.85019 -0.00110 0.00014 -0.00400 -0.00386 2.84633 R5 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R6 2.05621 -0.00030 -0.00005 -0.00085 -0.00090 2.05531 R7 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R8 2.85972 -0.00051 0.00006 -0.00175 -0.00169 2.85804 R9 2.05620 -0.00029 -0.00005 -0.00084 -0.00089 2.05531 R10 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R11 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R12 2.85973 -0.00051 0.00006 -0.00176 -0.00170 2.85803 R13 2.07488 -0.00030 -0.00002 -0.00058 -0.00060 2.07428 R14 2.07488 -0.00030 -0.00002 -0.00058 -0.00061 2.07427 R15 2.62357 -0.00066 -0.00048 -0.00275 -0.00323 2.62034 R16 2.86977 0.00045 0.00014 0.00292 0.00306 2.87284 R17 1.82939 -0.00057 -0.00005 -0.00100 -0.00105 1.82834 A1 1.91634 0.00016 -0.00019 0.00057 0.00038 1.91672 A2 1.91632 0.00016 -0.00019 0.00057 0.00038 1.91670 A3 1.89541 -0.00014 0.00016 -0.00034 -0.00018 1.89523 A4 1.92353 0.00017 -0.00015 0.00078 0.00063 1.92416 A5 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A6 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A7 1.92318 0.00007 -0.00014 0.00025 0.00010 1.92328 A8 1.92137 0.00003 -0.00012 -0.00008 -0.00020 1.92118 A9 1.89652 -0.00004 0.00014 0.00006 0.00020 1.89672 A10 1.93539 0.00003 -0.00012 -0.00011 -0.00023 1.93516 A11 1.89542 -0.00010 0.00006 -0.00038 -0.00032 1.89510 A12 1.89105 0.00001 0.00019 0.00027 0.00046 1.89151 A13 1.92315 0.00008 -0.00014 0.00027 0.00012 1.92327 A14 1.93541 0.00003 -0.00012 -0.00013 -0.00025 1.93516 A15 1.89545 -0.00011 0.00006 -0.00043 -0.00037 1.89508 A16 1.92138 0.00003 -0.00012 -0.00008 -0.00020 1.92118 A17 1.89652 -0.00004 0.00014 0.00007 0.00021 1.89673 A18 1.89103 0.00001 0.00019 0.00031 0.00050 1.89153 A19 1.91881 -0.00013 -0.00008 -0.00237 -0.00246 1.91635 A20 1.98175 0.00038 0.00012 0.00336 0.00348 1.98522 A21 1.85930 -0.00007 0.00011 -0.00200 -0.00189 1.85741 A22 1.98172 0.00039 0.00012 0.00343 0.00355 1.98527 A23 1.85929 -0.00007 0.00011 -0.00195 -0.00184 1.85745 A24 1.85327 -0.00057 -0.00041 -0.00114 -0.00154 1.85173 A25 1.92503 0.00031 0.00015 0.00324 0.00339 1.92842 A26 1.91587 -0.00003 0.00025 -0.00037 -0.00012 1.91575 A27 1.91585 -0.00003 0.00025 -0.00036 -0.00011 1.91574 A28 1.89289 0.00004 0.00012 0.00013 0.00025 1.89314 A29 1.91137 0.00006 -0.00006 0.00051 0.00044 1.91182 A30 1.91387 -0.00002 -0.00028 0.00007 -0.00021 1.91366 A31 1.91390 -0.00003 -0.00028 0.00002 -0.00026 1.91363 D1 1.04958 0.00002 0.00008 0.00172 0.00180 1.05138 D2 -1.05221 -0.00002 -0.00015 0.00155 0.00140 -1.05081 D3 3.14026 0.00001 -0.00003 0.00167 0.00163 -3.14129 D4 3.13895 0.00002 0.00006 0.00174 0.00180 3.14074 D5 1.03716 -0.00001 -0.00017 0.00157 0.00140 1.03855 D6 -1.05355 0.00001 -0.00005 0.00168 0.00163 -1.05193 D7 -1.03977 0.00002 0.00010 0.00171 0.00181 -1.03796 D8 -3.14156 -0.00002 -0.00013 0.00154 0.00141 -3.14015 D9 1.05092 0.00000 -0.00001 0.00165 0.00164 1.05255 D10 1.01991 -0.00002 0.00016 -0.01579 -0.01563 1.00428 D11 3.12441 -0.00004 0.00059 -0.01615 -0.01557 3.10885 D12 -1.05793 -0.00004 0.00003 -0.01577 -0.01574 -1.07367 D13 3.11203 -0.00002 0.00011 -0.01569 -0.01558 3.09645 D14 -1.06665 -0.00003 0.00053 -0.01604 -0.01551 -1.08217 D15 1.03419 -0.00004 -0.00003 -0.01566 -0.01569 1.01850 D16 -1.06751 -0.00003 0.00011 -0.01589 -0.01578 -1.08328 D17 1.03700 -0.00005 0.00054 -0.01625 -0.01571 1.02129 D18 3.13784 -0.00006 -0.00002 -0.01586 -0.01589 3.12196 D19 -3.11237 0.00001 -0.00009 0.01554 0.01545 -3.09692 D20 1.06630 0.00003 -0.00051 0.01590 0.01539 1.08169 D21 -1.03453 0.00004 0.00005 0.01548 0.01553 -1.01900 D22 -1.02026 0.00002 -0.00014 0.01564 0.01550 -1.00476 D23 -3.12478 0.00004 -0.00057 0.01601 0.01544 -3.10934 D24 1.05758 0.00004 -0.00001 0.01559 0.01558 1.07316 D25 1.06714 0.00004 -0.00009 0.01576 0.01567 1.08281 D26 -1.03737 0.00005 -0.00052 0.01613 0.01561 -1.02176 D27 -3.13820 0.00006 0.00004 0.01571 0.01575 -3.12245 D28 -1.10445 -0.00024 -0.00005 -0.00125 -0.00131 -1.10576 D29 1.10444 0.00024 0.00005 0.00132 0.00138 1.10582 D30 3.14158 0.00000 0.00000 0.00008 0.00008 -3.14153 D31 1.02406 -0.00011 0.00003 -0.00341 -0.00338 1.02068 D32 3.11599 -0.00014 0.00025 -0.00374 -0.00349 3.11250 D33 -1.06788 -0.00009 -0.00019 -0.00306 -0.00324 -1.07112 D34 -1.02378 0.00011 0.00001 0.00125 0.00126 -1.02252 D35 1.06816 0.00009 0.00023 0.00092 0.00114 1.06930 D36 -3.11571 0.00013 -0.00021 0.00160 0.00139 -3.11432 D37 -3.14144 0.00000 0.00002 -0.00113 -0.00111 3.14064 D38 -1.04950 -0.00003 0.00024 -0.00147 -0.00123 -1.05073 D39 1.04981 0.00002 -0.00020 -0.00078 -0.00098 1.04883 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.027825 0.001800 NO RMS Displacement 0.007926 0.001200 NO Predicted change in Energy=-1.591368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.658841 0.092619 -0.018177 2 1 0 -4.017148 -0.421787 0.873250 3 1 0 -4.011343 1.124533 -0.016399 4 1 0 -4.011600 -0.425114 -0.910717 5 6 0 -1.648973 -1.341588 -0.005579 6 1 0 -2.047518 -1.852006 -0.883007 7 1 0 -0.562089 -1.325182 -0.042133 8 1 0 -1.999634 -1.830499 0.903015 9 6 0 -1.648631 0.798026 1.230060 10 1 0 -0.561728 0.820789 1.197657 11 1 0 -2.046521 1.813365 1.233425 12 1 0 -1.999702 0.255775 2.107702 13 6 0 -1.655884 0.802949 -1.248695 14 1 0 -2.074550 1.816873 -1.209533 15 1 0 -2.073224 0.261280 -2.107344 16 8 0 -0.271131 0.767845 -1.185753 17 1 0 0.114186 1.211753 -1.954236 18 7 0 -2.152713 0.084463 -0.004481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089789 0.000000 3 H 1.090462 1.783989 0.000000 4 H 1.090465 1.783979 1.789192 0.000000 5 C 2.469146 2.688239 3.415064 2.690950 0.000000 6 H 2.669430 3.001567 3.669795 2.427840 1.090525 7 H 3.405966 3.686663 4.230735 3.669290 1.087622 8 H 2.701841 2.460837 3.691139 3.051678 1.089743 9 C 2.469138 2.687960 2.691222 3.415058 2.470779 10 H 3.405965 3.686349 3.669610 4.230737 2.702915 11 H 2.669654 3.001500 2.428389 3.670104 3.412756 12 H 2.701615 2.460295 3.051761 3.690826 2.672179 13 C 2.455725 3.402675 2.677715 2.678016 2.478795 14 H 2.627235 3.622606 2.377828 2.977912 3.406832 15 H 2.628164 3.623446 2.978852 2.379150 2.677049 16 O 3.646333 4.437044 3.934945 3.935722 2.782259 17 H 4.385946 5.266028 4.558816 4.559647 3.664089 18 N 1.506213 2.121985 2.129880 2.129881 1.512408 6 7 8 9 10 6 H 0.000000 7 H 1.786368 0.000000 8 H 1.786793 1.793093 0.000000 9 C 3.412745 2.703158 2.671947 0.000000 10 H 3.698725 2.478361 3.030464 1.087624 0.000000 11 H 4.232520 3.698792 3.659113 1.090523 1.786364 12 H 3.659149 3.031163 2.409110 1.089744 1.793096 13 C 2.708485 2.679761 3.418050 2.478771 2.679950 14 H 3.683480 3.677346 4.215661 2.677886 3.012537 15 H 2.442466 3.010894 3.666499 3.406852 3.677050 16 O 3.179753 2.402767 3.755272 2.781110 2.401644 17 H 3.899631 3.248004 4.678399 3.663118 3.247174 18 N 2.129034 2.125700 2.124632 1.512403 2.125687 11 12 13 14 15 11 H 0.000000 12 H 1.786795 0.000000 13 C 2.708220 3.418042 0.000000 14 H 2.443121 3.666972 1.097661 0.000000 15 H 3.683804 4.215691 1.097659 1.796089 0.000000 16 O 3.177663 3.754600 1.386626 2.086467 2.086498 17 H 3.897662 4.677795 1.948860 2.389837 2.389896 18 N 2.129035 2.124637 1.520240 2.111754 2.111779 16 17 18 16 O 0.000000 17 H 0.967517 0.000000 18 N 2.324385 3.195490 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 1.574998 0.921681 -0.000554 2 1 0 2.482804 0.318750 -0.001424 3 1 0 1.544143 1.544809 -0.894907 4 1 0 1.545464 1.544180 0.894285 5 6 0 0.415316 -0.874022 1.235273 6 1 0 0.427942 -0.231338 2.116206 7 1 0 -0.474360 -1.499625 1.239616 8 1 0 1.318300 -1.483256 1.203741 9 6 0 0.413948 -0.873729 -1.235506 10 1 0 -0.475497 -1.499672 -1.238745 11 1 0 0.425090 -0.230849 -2.116314 12 1 0 1.317208 -1.482626 -1.205369 13 6 0 -0.879428 0.841812 0.000781 14 1 0 -0.832570 1.472011 -0.896723 15 1 0 -0.832539 1.470463 0.899365 16 8 0 -1.938634 -0.053070 -0.000009 17 1 0 -2.782238 0.420661 0.000370 18 7 0 0.385188 -0.001915 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734859 2.7364576 2.7265143 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 286.0431347659 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\ROH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 -0.000221 -0.000023 Ang= -0.04 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) = -289.393217604 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003693 0.000013083 -0.000035069 2 1 0.000009699 -0.000016658 0.000024594 3 1 -0.000017202 0.000002329 0.000001657 4 1 -0.000016714 0.000003211 -0.000004966 5 6 -0.000010818 -0.000018150 -0.000118125 6 1 -0.000016910 0.000039286 -0.000023492 7 1 0.000058135 0.000035522 0.000078774 8 1 -0.000013073 0.000003344 0.000010160 9 6 -0.000001777 0.000114228 -0.000033756 10 1 0.000047359 -0.000079668 0.000013526 11 1 -0.000017399 0.000002797 -0.000046722 12 1 -0.000017685 -0.000013052 -0.000002220 13 6 0.000014073 0.000142493 -0.000225654 14 1 0.000018063 -0.000039909 0.000039844 15 1 0.000013180 -0.000014001 0.000055338 16 8 0.000129477 0.000044061 -0.000105645 17 1 -0.000023965 -0.000022608 0.000034156 18 7 -0.000158136 -0.000196307 0.000337600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337600 RMS 0.000079915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266693 RMS 0.000045943 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-05 DEPred=-1.59D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 8.4853D-01 2.0264D-01 Trust test= 8.21D-01 RLast= 6.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00297 0.01295 Eigenvalues --- 0.04654 0.04841 0.04859 0.05627 0.05749 Eigenvalues --- 0.05849 0.05874 0.05876 0.05900 0.05906 Eigenvalues --- 0.06240 0.10004 0.13353 0.14295 0.14427 Eigenvalues --- 0.15189 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16201 0.17480 Eigenvalues --- 0.23476 0.27479 0.28519 0.28868 0.34365 Eigenvalues --- 0.36718 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37300 Eigenvalues --- 0.37544 0.44336 0.55262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.68947189D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84879 0.15121 Iteration 1 RMS(Cart)= 0.00343584 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00002 0.00012 -0.00012 0.00000 2.05940 R2 2.06067 0.00001 0.00016 -0.00021 -0.00006 2.06062 R3 2.06068 0.00001 0.00016 -0.00021 -0.00006 2.06062 R4 2.84633 0.00002 0.00058 -0.00079 -0.00021 2.84612 R5 2.06079 0.00001 0.00015 -0.00021 -0.00006 2.06074 R6 2.05531 0.00006 0.00014 -0.00006 0.00008 2.05538 R7 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R8 2.85804 -0.00005 0.00025 -0.00055 -0.00030 2.85774 R9 2.05531 0.00005 0.00013 -0.00008 0.00005 2.05536 R10 2.06079 0.00001 0.00015 -0.00020 -0.00005 2.06074 R11 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R12 2.85803 -0.00004 0.00026 -0.00053 -0.00027 2.85776 R13 2.07428 -0.00004 0.00009 -0.00020 -0.00011 2.07417 R14 2.07427 -0.00004 0.00009 -0.00020 -0.00011 2.07416 R15 2.62034 0.00010 0.00049 -0.00075 -0.00026 2.62008 R16 2.87284 0.00027 -0.00046 0.00145 0.00098 2.87382 R17 1.82834 -0.00005 0.00016 -0.00032 -0.00016 1.82819 A1 1.91672 0.00000 -0.00006 0.00001 -0.00005 1.91667 A2 1.91670 0.00000 -0.00006 0.00002 -0.00004 1.91666 A3 1.89523 -0.00004 0.00003 -0.00023 -0.00021 1.89503 A4 1.92416 -0.00002 -0.00010 0.00006 -0.00003 1.92412 A5 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A6 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A7 1.92328 0.00006 -0.00002 0.00045 0.00043 1.92371 A8 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A9 1.89672 -0.00005 -0.00003 -0.00013 -0.00016 1.89656 A10 1.93516 0.00000 0.00004 -0.00021 -0.00018 1.93498 A11 1.89510 -0.00004 0.00005 -0.00029 -0.00025 1.89485 A12 1.89151 -0.00001 -0.00007 0.00005 -0.00002 1.89150 A13 1.92327 0.00006 -0.00002 0.00043 0.00041 1.92369 A14 1.93516 0.00000 0.00004 -0.00019 -0.00016 1.93500 A15 1.89508 -0.00003 0.00006 -0.00022 -0.00017 1.89492 A16 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A17 1.89673 -0.00005 -0.00003 -0.00014 -0.00018 1.89655 A18 1.89153 -0.00002 -0.00008 0.00000 -0.00008 1.89145 A19 1.91635 0.00004 0.00037 -0.00036 0.00001 1.91636 A20 1.98522 -0.00003 -0.00053 0.00091 0.00039 1.98561 A21 1.85741 -0.00007 0.00029 -0.00074 -0.00045 1.85696 A22 1.98527 -0.00004 -0.00054 0.00076 0.00023 1.98550 A23 1.85745 -0.00008 0.00028 -0.00084 -0.00056 1.85689 A24 1.85173 0.00018 0.00023 0.00004 0.00027 1.85200 A25 1.92842 -0.00001 -0.00051 0.00072 0.00020 1.92862 A26 1.91575 0.00001 0.00002 0.00025 0.00027 1.91601 A27 1.91574 0.00000 0.00002 0.00024 0.00025 1.91600 A28 1.89314 0.00000 -0.00004 -0.00002 -0.00006 1.89308 A29 1.91182 0.00003 -0.00007 0.00036 0.00030 1.91211 A30 1.91366 -0.00002 0.00003 -0.00047 -0.00044 1.91322 A31 1.91363 -0.00001 0.00004 -0.00036 -0.00032 1.91331 D1 1.05138 0.00002 -0.00027 0.00002 -0.00026 1.05112 D2 -1.05081 -0.00002 -0.00021 -0.00074 -0.00095 -1.05176 D3 -3.14129 -0.00001 -0.00025 -0.00042 -0.00067 3.14122 D4 3.14074 0.00001 -0.00027 -0.00007 -0.00034 3.14040 D5 1.03855 -0.00002 -0.00021 -0.00082 -0.00103 1.03752 D6 -1.05193 -0.00001 -0.00025 -0.00051 -0.00075 -1.05268 D7 -1.03796 0.00002 -0.00027 0.00009 -0.00019 -1.03814 D8 -3.14015 -0.00001 -0.00021 -0.00066 -0.00088 -3.14103 D9 1.05255 0.00000 -0.00025 -0.00035 -0.00060 1.05196 D10 1.00428 0.00001 0.00236 0.00392 0.00628 1.01056 D11 3.10885 0.00002 0.00235 0.00459 0.00694 3.11579 D12 -1.07367 0.00001 0.00238 0.00408 0.00646 -1.06721 D13 3.09645 0.00003 0.00236 0.00421 0.00657 3.10301 D14 -1.08217 0.00005 0.00235 0.00488 0.00723 -1.07494 D15 1.01850 0.00003 0.00237 0.00437 0.00675 1.02525 D16 -1.08328 0.00000 0.00239 0.00381 0.00620 -1.07709 D17 1.02129 0.00002 0.00238 0.00448 0.00686 1.02815 D18 3.12196 0.00001 0.00240 0.00398 0.00638 3.12834 D19 -3.09692 -0.00003 -0.00234 -0.00420 -0.00654 -3.10346 D20 1.08169 -0.00005 -0.00233 -0.00488 -0.00721 1.07448 D21 -1.01900 -0.00003 -0.00235 -0.00431 -0.00666 -1.02566 D22 -1.00476 0.00000 -0.00234 -0.00390 -0.00624 -1.01101 D23 -3.10934 -0.00003 -0.00233 -0.00458 -0.00691 -3.11625 D24 1.07316 -0.00001 -0.00236 -0.00400 -0.00636 1.06680 D25 1.08281 0.00000 -0.00237 -0.00384 -0.00621 1.07660 D26 -1.02176 -0.00003 -0.00236 -0.00452 -0.00688 -1.02864 D27 -3.12245 -0.00001 -0.00238 -0.00395 -0.00633 -3.12877 D28 -1.10576 0.00000 0.00020 -0.00053 -0.00033 -1.10609 D29 1.10582 0.00000 -0.00021 0.00043 0.00022 1.10604 D30 -3.14153 -0.00001 -0.00001 -0.00015 -0.00016 3.14150 D31 1.02068 -0.00001 0.00051 0.00132 0.00183 1.02251 D32 3.11250 -0.00001 0.00053 0.00133 0.00185 3.11435 D33 -1.07112 0.00000 0.00049 0.00126 0.00175 -1.06937 D34 -1.02252 0.00001 -0.00019 0.00249 0.00230 -1.02022 D35 1.06930 0.00001 -0.00017 0.00250 0.00233 1.07163 D36 -3.11432 0.00002 -0.00021 0.00243 0.00222 -3.11210 D37 3.14064 0.00001 0.00017 0.00201 0.00218 -3.14037 D38 -1.05073 0.00001 0.00019 0.00202 0.00221 -1.04852 D39 1.04883 0.00002 0.00015 0.00196 0.00210 1.05094 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012091 0.001800 NO RMS Displacement 0.003436 0.001200 NO Predicted change in Energy=-1.611900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.658831 0.091847 -0.017391 2 1 0 -4.016519 -0.423362 0.873822 3 1 0 -4.011978 1.123507 -0.014773 4 1 0 -4.011667 -0.425476 -0.910102 5 6 0 -1.648071 -1.341136 -0.005750 6 1 0 -2.041270 -1.849486 -0.886747 7 1 0 -0.560964 -1.323583 -0.035735 8 1 0 -2.003507 -1.832522 0.899616 9 6 0 -1.648513 0.798402 1.230043 10 1 0 -0.561402 0.815564 1.200347 11 1 0 -2.041654 1.815566 1.229842 12 1 0 -2.004387 0.259843 2.107991 13 6 0 -1.656466 0.803373 -1.248736 14 1 0 -2.074279 1.817527 -1.208082 15 1 0 -2.075948 0.262567 -2.106810 16 8 0 -0.271800 0.766630 -1.187909 17 1 0 0.113020 1.210437 -1.956594 18 7 0 -2.152808 0.084394 -0.003978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089789 0.000000 3 H 1.090432 1.783935 0.000000 4 H 1.090435 1.783932 1.789123 0.000000 5 C 2.469156 2.688030 3.415055 2.691259 0.000000 6 H 2.672276 3.005835 3.671882 2.431217 1.090496 7 H 3.405960 3.684909 4.230625 3.671303 1.087662 8 H 2.698925 2.457360 3.688925 3.047550 1.089716 9 C 2.469148 2.688318 2.690953 3.415054 2.470791 10 H 3.405983 3.685022 3.671215 4.230662 2.699421 11 H 2.672464 3.006600 2.431089 3.671864 3.412677 12 H 2.698640 2.457360 3.046713 3.688864 2.675443 13 C 2.456003 3.402938 2.678356 2.678006 2.478710 14 H 2.628027 3.623286 2.379144 2.978813 3.406524 15 H 2.626849 3.622220 2.977591 2.377503 2.677573 16 O 3.646564 4.437312 3.936056 3.935086 2.781061 17 H 4.386185 5.266275 4.560026 4.558992 3.663026 18 N 1.506102 2.121737 2.129879 2.129880 1.512250 6 7 8 9 10 6 H 0.000000 7 H 1.786645 0.000000 8 H 1.786842 1.792994 0.000000 9 C 3.412678 2.699589 2.675250 0.000000 10 H 3.694382 2.470597 3.030258 1.087652 0.000000 11 H 4.232322 3.694372 3.663202 1.090496 1.786622 12 H 3.663207 3.030886 2.416229 1.089717 1.793000 13 C 2.704953 2.682432 3.418157 2.478798 2.682782 14 H 3.681212 3.678464 4.215478 2.676630 3.015503 15 H 2.439369 3.016687 3.665138 3.406524 3.679258 16 O 3.172662 2.404187 3.756615 2.782597 2.406249 17 H 3.892129 3.250418 4.679447 3.664346 3.252237 18 N 2.128759 2.125412 2.124462 1.512259 2.125460 11 12 13 14 15 11 H 0.000000 12 H 1.786842 0.000000 13 C 2.704858 3.418200 0.000000 14 H 2.438144 3.664369 1.097601 0.000000 15 H 3.680520 4.215409 1.097600 1.795999 0.000000 16 O 3.174613 3.757878 1.386488 2.086557 2.086482 17 H 3.893864 4.680587 1.948806 2.390211 2.390106 18 N 2.128761 2.124434 1.520760 2.111820 2.111766 16 17 18 16 O 0.000000 17 H 0.967434 0.000000 18 N 2.324936 3.196038 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 1.575110 0.921630 0.000071 2 1 0 2.482904 0.318680 0.001617 3 1 0 1.545837 1.543427 -0.895224 4 1 0 1.544151 1.545461 0.893897 5 6 0 0.413630 -0.872728 1.236186 6 1 0 0.418233 -0.228982 2.116385 7 1 0 -0.472766 -1.503053 1.236065 8 1 0 1.319855 -1.477339 1.210026 9 6 0 0.415507 -0.874920 -1.234603 10 1 0 -0.470624 -1.505602 -1.234530 11 1 0 0.420972 -0.232731 -2.115934 12 1 0 1.321956 -1.479094 -1.206202 13 6 0 -0.879593 0.841740 -0.001626 14 1 0 -0.832152 1.469485 -0.900745 15 1 0 -0.832238 1.472687 0.895252 16 8 0 -1.938823 -0.052898 0.000005 17 1 0 -2.782382 0.420743 -0.000828 18 7 0 0.385559 -0.002119 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738609 2.7361701 2.7262787 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 286.0404913526 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\ROH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000545 0.000410 -0.000120 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) = -289.393218876 A.U. after 7 cycles NFock= 7 Conv=0.30D-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 -0.000013048 0.000004956 -0.000003234 2 1 -0.000009152 -0.000008250 0.000020807 3 1 -0.000012957 0.000030844 -0.000005360 4 1 -0.000011793 -0.000012489 -0.000022872 5 6 0.000015992 0.000002327 -0.000031282 6 1 -0.000010113 -0.000004656 -0.000013826 7 1 0.000010868 -0.000022134 -0.000001125 8 1 -0.000014381 -0.000006687 0.000047682 9 6 0.000003530 0.000023281 -0.000036299 10 1 0.000028803 0.000005632 0.000009041 11 1 -0.000013847 0.000011878 0.000000035 12 1 -0.000002737 -0.000034536 0.000034868 13 6 -0.000142316 0.000032012 -0.000091733 14 1 0.000031830 0.000008649 0.000017432 15 1 0.000033282 -0.000018924 -0.000002612 16 8 0.000098443 0.000001144 0.000048186 17 1 -0.000005784 0.000022144 -0.000031648 18 7 0.000013379 -0.000035193 0.000061943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142316 RMS 0.000034524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092332 RMS 0.000020855 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.27D-06 DEPred=-1.61D-06 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 8.4853D-01 8.6749D-02 Trust test= 7.89D-01 RLast= 2.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00384 0.01296 Eigenvalues --- 0.04608 0.04845 0.04993 0.05666 0.05763 Eigenvalues --- 0.05831 0.05850 0.05876 0.05903 0.05921 Eigenvalues --- 0.06359 0.10015 0.13353 0.14313 0.14469 Eigenvalues --- 0.15378 0.15897 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16017 0.16259 0.17419 Eigenvalues --- 0.22903 0.27713 0.28529 0.28872 0.34553 Eigenvalues --- 0.36486 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37346 Eigenvalues --- 0.37685 0.43770 0.55422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.70506457D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76813 0.19343 0.03843 Iteration 1 RMS(Cart)= 0.00126349 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00002 0.00003 0.00002 0.00005 2.05946 R2 2.06062 0.00003 0.00005 0.00002 0.00007 2.06069 R3 2.06062 0.00003 0.00005 0.00001 0.00006 2.06068 R4 2.84612 0.00005 0.00020 -0.00003 0.00017 2.84629 R5 2.06074 0.00002 0.00005 -0.00002 0.00003 2.06077 R6 2.05538 0.00001 0.00002 0.00002 0.00004 2.05542 R7 2.05927 0.00005 0.00005 0.00005 0.00010 2.05936 R8 2.85774 0.00003 0.00013 -0.00006 0.00008 2.85782 R9 2.05536 0.00003 0.00002 0.00005 0.00007 2.05544 R10 2.06074 0.00002 0.00005 -0.00002 0.00003 2.06077 R11 2.05927 0.00005 0.00005 0.00005 0.00010 2.05936 R12 2.85776 0.00001 0.00013 -0.00009 0.00004 2.85779 R13 2.07417 0.00000 0.00005 -0.00008 -0.00003 2.07414 R14 2.07416 0.00000 0.00005 -0.00007 -0.00003 2.07414 R15 2.62008 0.00009 0.00018 0.00008 0.00026 2.62035 R16 2.87382 0.00008 -0.00035 0.00053 0.00019 2.87400 R17 1.82819 0.00003 0.00008 -0.00004 0.00004 1.82823 A1 1.91667 0.00000 0.00000 0.00002 0.00001 1.91668 A2 1.91666 0.00000 -0.00001 0.00003 0.00002 1.91668 A3 1.89503 0.00000 0.00005 -0.00009 -0.00003 1.89499 A4 1.92412 0.00000 -0.00002 -0.00001 -0.00003 1.92410 A5 1.90551 0.00000 -0.00001 0.00002 0.00001 1.90552 A6 1.90551 0.00000 -0.00001 0.00003 0.00002 1.90553 A7 1.92371 -0.00001 -0.00010 0.00015 0.00005 1.92376 A8 1.92133 0.00001 -0.00003 0.00008 0.00006 1.92139 A9 1.89656 -0.00001 0.00003 -0.00009 -0.00007 1.89649 A10 1.93498 -0.00001 0.00005 -0.00009 -0.00004 1.93494 A11 1.89485 0.00004 0.00007 0.00010 0.00017 1.89502 A12 1.89150 -0.00003 -0.00001 -0.00015 -0.00017 1.89133 A13 1.92369 0.00000 -0.00010 0.00017 0.00007 1.92376 A14 1.93500 -0.00001 0.00005 -0.00012 -0.00007 1.93493 A15 1.89492 0.00002 0.00005 0.00001 0.00006 1.89498 A16 1.92133 0.00001 -0.00003 0.00009 0.00006 1.92139 A17 1.89655 -0.00001 0.00003 -0.00008 -0.00005 1.89650 A18 1.89145 -0.00001 0.00000 -0.00008 -0.00008 1.89137 A19 1.91636 0.00002 0.00009 0.00021 0.00030 1.91667 A20 1.98561 -0.00003 -0.00022 -0.00010 -0.00032 1.98529 A21 1.85696 0.00000 0.00018 -0.00021 -0.00003 1.85693 A22 1.98550 -0.00001 -0.00019 0.00012 -0.00007 1.98543 A23 1.85689 0.00001 0.00020 -0.00008 0.00012 1.85701 A24 1.85200 0.00002 0.00000 0.00002 0.00002 1.85202 A25 1.92862 -0.00004 -0.00018 -0.00010 -0.00028 1.92834 A26 1.91601 -0.00001 -0.00006 0.00004 -0.00002 1.91600 A27 1.91600 0.00001 -0.00005 0.00006 0.00001 1.91600 A28 1.89308 -0.00001 0.00000 -0.00011 -0.00010 1.89297 A29 1.91211 0.00000 -0.00009 0.00014 0.00006 1.91217 A30 1.91322 0.00002 0.00011 0.00001 0.00012 1.91334 A31 1.91331 -0.00001 0.00008 -0.00015 -0.00006 1.91325 D1 1.05112 0.00000 -0.00001 0.00053 0.00052 1.05164 D2 -1.05176 0.00000 0.00017 0.00029 0.00045 -1.05130 D3 3.14122 0.00001 0.00009 0.00050 0.00059 -3.14137 D4 3.14040 0.00000 0.00001 0.00051 0.00052 3.14092 D5 1.03752 0.00000 0.00019 0.00027 0.00046 1.03798 D6 -1.05268 0.00001 0.00011 0.00048 0.00059 -1.05209 D7 -1.03814 0.00000 -0.00003 0.00053 0.00050 -1.03764 D8 -3.14103 0.00000 0.00015 0.00029 0.00044 -3.14059 D9 1.05196 0.00001 0.00008 0.00050 0.00058 1.05253 D10 1.01056 -0.00001 -0.00086 0.00049 -0.00037 1.01019 D11 3.11579 -0.00001 -0.00101 0.00068 -0.00034 3.11545 D12 -1.06721 0.00000 -0.00089 0.00059 -0.00031 -1.06751 D13 3.10301 0.00000 -0.00092 0.00067 -0.00025 3.10276 D14 -1.07494 0.00000 -0.00108 0.00086 -0.00022 -1.07516 D15 1.02525 0.00000 -0.00096 0.00077 -0.00019 1.02506 D16 -1.07709 0.00000 -0.00083 0.00053 -0.00030 -1.07739 D17 1.02815 0.00000 -0.00099 0.00072 -0.00027 1.02788 D18 3.12834 0.00000 -0.00087 0.00063 -0.00024 3.12810 D19 -3.10346 0.00000 0.00092 0.00019 0.00111 -3.10235 D20 1.07448 0.00001 0.00108 0.00001 0.00109 1.07557 D21 -1.02566 -0.00001 0.00095 0.00000 0.00095 -1.02471 D22 -1.01101 0.00001 0.00085 0.00035 0.00120 -1.00980 D23 -3.11625 0.00001 0.00101 0.00017 0.00118 -3.11507 D24 1.06680 0.00000 0.00088 0.00016 0.00104 1.06784 D25 1.07660 0.00001 0.00084 0.00037 0.00121 1.07781 D26 -1.02864 0.00001 0.00100 0.00019 0.00119 -1.02745 D27 -3.12877 0.00000 0.00086 0.00018 0.00104 -3.12773 D28 -1.10609 0.00000 0.00013 -0.00012 0.00001 -1.10608 D29 1.10604 -0.00001 -0.00010 0.00019 0.00009 1.10613 D30 3.14150 0.00001 0.00003 0.00017 0.00021 -3.14148 D31 1.02251 0.00001 -0.00029 -0.00203 -0.00232 1.02019 D32 3.11435 0.00001 -0.00030 -0.00204 -0.00233 3.11202 D33 -1.06937 0.00001 -0.00028 -0.00195 -0.00223 -1.07160 D34 -1.02022 -0.00002 -0.00058 -0.00213 -0.00271 -1.02293 D35 1.07163 -0.00002 -0.00058 -0.00214 -0.00273 1.06890 D36 -3.11210 -0.00001 -0.00057 -0.00205 -0.00262 -3.11472 D37 -3.14037 -0.00002 -0.00046 -0.00224 -0.00270 3.14012 D38 -1.04852 -0.00002 -0.00047 -0.00225 -0.00271 -1.05123 D39 1.05094 -0.00002 -0.00045 -0.00216 -0.00261 1.04833 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004711 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-2.056435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.658880 0.092225 -0.017307 2 1 0 -4.016655 -0.422307 0.874295 3 1 0 -4.011623 1.124063 -0.015285 4 1 0 -4.012058 -0.425499 -0.909688 5 6 0 -1.648624 -1.341624 -0.005751 6 1 0 -2.042485 -1.849947 -0.886491 7 1 0 -0.561498 -1.324720 -0.036120 8 1 0 -2.004009 -1.832552 0.899946 9 6 0 -1.648030 0.798169 1.229805 10 1 0 -0.560908 0.815908 1.199472 11 1 0 -2.041782 1.815115 1.230072 12 1 0 -2.003048 0.259112 2.107857 13 6 0 -1.656390 0.802981 -1.249014 14 1 0 -2.075814 1.816498 -1.209499 15 1 0 -2.073869 0.260706 -2.107121 16 8 0 -0.271585 0.768873 -1.186682 17 1 0 0.112984 1.212930 -1.955376 18 7 0 -2.152770 0.084160 -0.004059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089817 0.000000 3 H 1.090469 1.783995 0.000000 4 H 1.090466 1.783993 1.789162 0.000000 5 C 2.469248 2.688345 3.415182 2.691134 0.000000 6 H 2.672124 3.005973 3.671682 2.430804 1.090514 7 H 3.406151 3.685284 4.230879 3.671250 1.087682 8 H 2.699022 2.457681 3.689138 3.047431 1.089769 9 C 2.469243 2.688183 2.691288 3.415175 2.470893 10 H 3.406127 3.685255 3.671244 4.230849 2.700117 11 H 2.671949 3.005455 2.430791 3.671636 3.412746 12 H 2.699251 2.457768 3.047992 3.689227 2.674942 13 C 2.456062 3.403031 2.678115 2.678334 2.478930 14 H 2.626888 3.622335 2.377598 2.977495 3.406645 15 H 2.628302 3.623502 2.979270 2.379348 2.676574 16 O 3.646788 4.437577 3.935254 3.936291 2.782990 17 H 4.386234 5.266399 4.558973 4.560031 3.664703 18 N 1.506191 2.121812 2.129991 2.129993 1.512292 6 7 8 9 10 6 H 0.000000 7 H 1.786705 0.000000 8 H 1.786936 1.793028 0.000000 9 C 3.412744 2.699958 2.675110 0.000000 10 H 3.695010 2.471634 3.030940 1.087690 0.000000 11 H 4.232319 3.695003 3.662770 1.090514 1.786712 12 H 3.662760 3.030384 2.415390 1.089768 1.793029 13 C 2.705277 2.682725 3.418318 2.478838 2.682412 14 H 3.680797 3.679296 4.215505 2.677723 3.016498 15 H 2.438397 3.014944 3.664568 3.406652 3.678431 16 O 3.175598 2.406444 3.758021 2.781164 2.404091 17 H 3.894840 3.252405 4.680757 3.663138 3.250358 18 N 2.128761 2.125586 2.124415 1.512280 2.125551 11 12 13 14 15 11 H 0.000000 12 H 1.786939 0.000000 13 C 2.705330 3.418267 0.000000 14 H 2.439809 3.665460 1.097586 0.000000 15 H 3.681586 4.215573 1.097587 1.796167 0.000000 16 O 3.173157 3.756569 1.386627 2.086452 2.086545 17 H 3.892650 4.679447 1.948766 2.389866 2.389996 18 N 2.128756 2.124433 1.520858 2.111872 2.111933 16 17 18 16 O 0.000000 17 H 0.967455 0.000000 18 N 2.325142 3.196154 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 1.575098 0.921778 -0.000070 2 1 0 2.482964 0.318888 -0.001701 3 1 0 1.544024 1.545698 -0.893871 4 1 0 1.545810 1.543543 0.895289 5 6 0 0.415781 -0.875171 1.234492 6 1 0 0.422125 -0.233048 2.115888 7 1 0 -0.470631 -1.505508 1.234895 8 1 0 1.321969 -1.479796 1.205371 9 6 0 0.413568 -0.872519 -1.236399 10 1 0 -0.473076 -1.502545 -1.236737 11 1 0 0.418735 -0.228513 -2.116427 12 1 0 1.319579 -1.477534 -1.210017 13 6 0 -0.879659 0.841739 0.001955 14 1 0 -0.832459 1.472883 -0.894775 15 1 0 -0.832363 1.469019 0.901388 16 8 0 -1.939004 -0.052979 -0.000020 17 1 0 -2.782446 0.420914 0.000979 18 7 0 0.385583 -0.002161 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734649 2.7358683 2.7259536 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 286.0271427862 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\ROH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001025 -0.000508 -0.000016 Ang= -0.13 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) = -289.393218971 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 0.000003517 -0.000004889 -0.000000045 2 1 -0.000004407 -0.000004886 0.000003023 3 1 0.000000409 0.000004215 0.000001703 4 1 -0.000000518 -0.000002549 -0.000009943 5 6 -0.000011538 0.000021942 -0.000011902 6 1 -0.000002470 -0.000005127 0.000001484 7 1 0.000011164 0.000002735 -0.000002309 8 1 0.000005962 -0.000009190 0.000010836 9 6 0.000000942 0.000004452 -0.000002862 10 1 -0.000008248 0.000005017 0.000006360 11 1 0.000000511 0.000003448 0.000002412 12 1 -0.000006314 -0.000007967 0.000008534 13 6 -0.000036769 0.000037661 -0.000020700 14 1 0.000009878 0.000003393 0.000007034 15 1 0.000009206 -0.000008293 0.000005312 16 8 0.000015347 -0.000037905 0.000006384 17 1 0.000002953 0.000005215 -0.000016778 18 7 0.000010376 -0.000007270 0.000011456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037905 RMS 0.000011863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022198 RMS 0.000008143 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= -9.56D-08 DEPred=-2.06D-07 R= 4.65D-01 Trust test= 4.65D-01 RLast= 8.60D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00343 0.00555 0.01302 Eigenvalues --- 0.04521 0.04900 0.04954 0.05596 0.05761 Eigenvalues --- 0.05849 0.05875 0.05877 0.05904 0.06110 Eigenvalues --- 0.06178 0.09931 0.13354 0.14445 0.14561 Eigenvalues --- 0.14925 0.15837 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16208 0.16350 0.17460 Eigenvalues --- 0.22018 0.27664 0.28475 0.28618 0.33588 Eigenvalues --- 0.35933 0.36956 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37251 0.37342 Eigenvalues --- 0.37488 0.41872 0.55309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.35090392D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52025 0.36308 0.09720 0.01947 Iteration 1 RMS(Cart)= 0.00074232 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00001 -0.00001 0.00003 0.00002 2.05948 R2 2.06069 0.00000 -0.00001 0.00003 0.00002 2.06071 R3 2.06068 0.00001 0.00000 0.00003 0.00003 2.06071 R4 2.84629 0.00000 0.00002 0.00003 0.00005 2.84634 R5 2.06077 0.00000 0.00001 0.00000 0.00001 2.06078 R6 2.05542 0.00001 -0.00001 0.00004 0.00003 2.05545 R7 2.05936 0.00001 -0.00002 0.00007 0.00004 2.05941 R8 2.85782 -0.00001 0.00003 -0.00002 0.00001 2.85782 R9 2.05544 -0.00001 -0.00002 0.00003 0.00001 2.05545 R10 2.06077 0.00000 0.00001 0.00000 0.00001 2.06079 R11 2.05936 0.00001 -0.00002 0.00007 0.00004 2.05941 R12 2.85779 0.00001 0.00005 -0.00002 0.00003 2.85783 R13 2.07414 0.00000 0.00004 -0.00005 -0.00001 2.07412 R14 2.07414 0.00000 0.00004 -0.00005 -0.00002 2.07412 R15 2.62035 0.00002 -0.00003 0.00014 0.00011 2.62046 R16 2.87400 0.00002 -0.00026 0.00035 0.00008 2.87409 R17 1.82823 0.00002 0.00002 0.00001 0.00003 1.82825 A1 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A2 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A3 1.89499 0.00000 0.00004 -0.00004 0.00001 1.89500 A4 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A5 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90552 A6 1.90553 0.00000 -0.00001 0.00000 -0.00001 1.90552 A7 1.92376 0.00000 -0.00007 0.00009 0.00001 1.92377 A8 1.92139 0.00000 -0.00004 0.00006 0.00002 1.92140 A9 1.89649 0.00001 0.00005 -0.00005 0.00000 1.89649 A10 1.93494 0.00000 0.00005 -0.00008 -0.00004 1.93490 A11 1.89502 -0.00001 -0.00005 0.00006 0.00001 1.89503 A12 1.89133 0.00001 0.00007 -0.00008 -0.00001 1.89132 A13 1.92376 -0.00001 -0.00008 0.00010 0.00001 1.92377 A14 1.93493 0.00000 0.00006 -0.00008 -0.00002 1.93491 A15 1.89498 0.00001 0.00000 0.00006 0.00006 1.89504 A16 1.92139 0.00000 -0.00004 0.00006 0.00001 1.92140 A17 1.89650 0.00000 0.00004 -0.00005 -0.00001 1.89650 A18 1.89137 -0.00001 0.00004 -0.00009 -0.00005 1.89132 A19 1.91667 0.00001 -0.00010 0.00026 0.00016 1.91682 A20 1.98529 0.00001 0.00004 -0.00005 -0.00001 1.98528 A21 1.85693 0.00001 0.00010 -0.00004 0.00006 1.85699 A22 1.98543 -0.00001 -0.00006 -0.00010 -0.00016 1.98527 A23 1.85701 -0.00001 0.00004 -0.00007 -0.00003 1.85699 A24 1.85202 -0.00001 -0.00001 -0.00001 -0.00002 1.85200 A25 1.92834 -0.00001 0.00004 -0.00015 -0.00011 1.92823 A26 1.91600 0.00001 -0.00002 0.00001 -0.00001 1.91599 A27 1.91600 -0.00001 -0.00003 0.00002 -0.00002 1.91599 A28 1.89297 0.00000 0.00005 -0.00009 -0.00004 1.89293 A29 1.91217 0.00000 -0.00007 0.00010 0.00003 1.91220 A30 1.91334 -0.00001 0.00000 -0.00003 -0.00003 1.91331 A31 1.91325 0.00002 0.00007 0.00000 0.00007 1.91332 D1 1.05164 0.00000 -0.00025 0.00006 -0.00019 1.05145 D2 -1.05130 0.00000 -0.00013 -0.00008 -0.00021 -1.05152 D3 -3.14137 -0.00001 -0.00024 -0.00002 -0.00026 3.14156 D4 3.14092 0.00000 -0.00025 0.00007 -0.00018 3.14074 D5 1.03798 0.00000 -0.00013 -0.00007 -0.00020 1.03778 D6 -1.05209 -0.00001 -0.00023 -0.00002 -0.00025 -1.05234 D7 -1.03764 0.00000 -0.00026 0.00006 -0.00020 -1.03784 D8 -3.14059 0.00000 -0.00014 -0.00008 -0.00022 -3.14081 D9 1.05253 -0.00001 -0.00024 -0.00003 -0.00027 1.05227 D10 1.01019 0.00000 -0.00025 -0.00049 -0.00074 1.00945 D11 3.11545 -0.00001 -0.00035 -0.00040 -0.00075 3.11471 D12 -1.06751 0.00000 -0.00030 -0.00036 -0.00066 -1.06818 D13 3.10276 0.00000 -0.00034 -0.00037 -0.00071 3.10205 D14 -1.07516 -0.00001 -0.00044 -0.00029 -0.00072 -1.07588 D15 1.02506 0.00000 -0.00039 -0.00025 -0.00064 1.02442 D16 -1.07739 0.00000 -0.00027 -0.00049 -0.00076 -1.07815 D17 1.02788 -0.00001 -0.00036 -0.00040 -0.00076 1.02712 D18 3.12810 0.00000 -0.00032 -0.00036 -0.00068 3.12741 D19 -3.10235 0.00000 -0.00007 0.00034 0.00027 -3.10209 D20 1.07557 0.00000 0.00002 0.00025 0.00027 1.07584 D21 -1.02471 0.00000 0.00002 0.00023 0.00025 -1.02446 D22 -1.00980 0.00000 -0.00015 0.00046 0.00031 -1.00949 D23 -3.11507 0.00000 -0.00006 0.00038 0.00031 -3.11475 D24 1.06784 0.00000 -0.00006 0.00036 0.00030 1.06814 D25 1.07781 0.00000 -0.00016 0.00045 0.00029 1.07810 D26 -1.02745 0.00000 -0.00007 0.00037 0.00029 -1.02716 D27 -3.12773 0.00000 -0.00007 0.00035 0.00028 -3.12745 D28 -1.10608 0.00000 0.00006 -0.00013 -0.00007 -1.10614 D29 1.10613 0.00001 -0.00010 0.00010 0.00001 1.10614 D30 -3.14148 -0.00001 -0.00008 -0.00004 -0.00012 3.14158 D31 1.02019 0.00001 0.00097 0.00060 0.00157 1.02175 D32 3.11202 0.00001 0.00097 0.00054 0.00151 3.11353 D33 -1.07160 0.00001 0.00093 0.00064 0.00157 -1.07003 D34 -1.02293 0.00000 0.00101 0.00036 0.00137 -1.02156 D35 1.06890 0.00000 0.00101 0.00030 0.00132 1.07022 D36 -3.11472 0.00000 0.00097 0.00040 0.00137 -3.11335 D37 3.14012 0.00002 0.00106 0.00051 0.00158 -3.14149 D38 -1.05123 0.00002 0.00107 0.00046 0.00152 -1.04971 D39 1.04833 0.00002 0.00102 0.00055 0.00158 1.04991 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002610 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-8.980367D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.658896 0.092076 -0.017480 2 1 0 -4.016739 -0.422774 0.873925 3 1 0 -4.011822 1.123864 -0.015242 4 1 0 -4.011821 -0.425465 -0.910087 5 6 0 -1.648367 -1.341423 -0.005713 6 1 0 -2.042608 -1.849957 -0.886168 7 1 0 -0.561245 -1.324350 -0.036634 8 1 0 -2.003186 -1.832265 0.900280 9 6 0 -1.648370 0.798304 1.230038 10 1 0 -0.561247 0.816521 1.199823 11 1 0 -2.042576 1.815081 1.230461 12 1 0 -2.003228 0.258902 2.107972 13 6 0 -1.656342 0.803241 -1.248891 14 1 0 -2.074610 1.817199 -1.208641 15 1 0 -2.074774 0.261737 -2.107010 16 8 0 -0.271479 0.767574 -1.187404 17 1 0 0.113025 1.211549 -1.956196 18 7 0 -2.152758 0.084279 -0.003980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089829 0.000000 3 H 1.090481 1.784022 0.000000 4 H 1.090482 1.784021 1.789181 0.000000 5 C 2.469267 2.688283 3.415209 2.691242 0.000000 6 H 2.671796 3.005324 3.671502 2.430545 1.090520 7 H 3.406181 3.685430 4.230921 3.671156 1.087696 8 H 2.699398 2.457999 3.689377 3.048136 1.089792 9 C 2.469266 2.688312 2.691211 3.415208 2.470933 10 H 3.406182 3.685443 3.671146 4.230923 2.700346 11 H 2.671815 3.005401 2.430532 3.671500 3.412776 12 H 2.699373 2.458003 3.048056 3.689374 2.674814 13 C 2.456085 3.403078 2.678242 2.678207 2.478939 14 H 2.627713 3.623042 2.378593 2.978500 3.406701 15 H 2.627615 3.622949 2.978408 2.378450 2.677199 16 O 3.646864 4.437678 3.935870 3.935785 2.782100 17 H 4.386254 5.266455 4.559535 4.559442 3.663953 18 N 1.506219 2.121850 2.130020 2.130020 1.512295 6 7 8 9 10 6 H 0.000000 7 H 1.786731 0.000000 8 H 1.786971 1.793036 0.000000 9 C 3.412775 2.700362 2.674795 0.000000 10 H 3.695388 2.472278 3.030674 1.087695 0.000000 11 H 4.232330 3.695389 3.662473 1.090521 1.786727 12 H 3.662473 3.030732 2.414850 1.089791 1.793037 13 C 2.705592 2.682434 3.418352 2.478947 2.682464 14 H 3.681446 3.678751 4.215595 2.677123 3.015349 15 H 2.439414 3.015444 3.665210 3.406701 3.678817 16 O 3.174761 2.405075 3.757180 2.782229 2.405248 17 H 3.894166 3.251176 4.680022 3.664065 3.251330 18 N 2.128769 2.125609 2.124429 1.512296 2.125612 11 12 13 14 15 11 H 0.000000 12 H 1.786971 0.000000 13 C 2.705584 3.418357 0.000000 14 H 2.439313 3.665147 1.097579 0.000000 15 H 3.681389 4.215590 1.097579 1.796253 0.000000 16 O 3.174921 3.757287 1.386686 2.086491 2.086484 17 H 3.894309 4.680120 1.948757 2.389853 2.389843 18 N 2.128770 2.124427 1.520902 2.111949 2.111944 16 17 18 16 O 0.000000 17 H 0.967470 0.000000 18 N 2.325209 3.196194 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 1.575086 0.921832 -0.000006 2 1 0 2.482992 0.318979 0.000138 3 1 0 1.544938 1.544583 -0.894669 4 1 0 1.544790 1.544786 0.894511 5 6 0 0.414644 -0.873737 1.235544 6 1 0 0.420880 -0.230569 2.116187 7 1 0 -0.472115 -1.503610 1.236224 8 1 0 1.320522 -1.478922 1.207604 9 6 0 0.414802 -0.873954 -1.235388 10 1 0 -0.471933 -1.503858 -1.236054 11 1 0 0.421105 -0.230941 -2.116143 12 1 0 1.320701 -1.479099 -1.207246 13 6 0 -0.879693 0.841750 -0.000147 14 1 0 -0.832506 1.470749 -0.898375 15 1 0 -0.832514 1.471038 0.897878 16 8 0 -1.939066 -0.053027 0.000000 17 1 0 -2.782476 0.420952 -0.000075 18 7 0 0.385587 -0.002174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733166 2.7357571 2.7258410 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 286.0222077610 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\ROH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000605 0.000294 -0.000004 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) = -289.393219049 A.U. after 6 cycles NFock= 6 Conv=0.66D-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 0.000007209 -0.000001236 0.000002320 2 1 -0.000001108 0.000001260 -0.000001519 3 1 0.000002906 -0.000002044 0.000000255 4 1 0.000003004 0.000000672 0.000002489 5 6 -0.000007080 0.000007452 0.000003100 6 1 0.000002766 -0.000002125 0.000002573 7 1 -0.000004443 0.000002410 -0.000000426 8 1 0.000001467 -0.000002475 -0.000005060 9 6 -0.000007775 -0.000006206 -0.000006779 10 1 -0.000002883 -0.000001469 -0.000002937 11 1 0.000002323 -0.000001568 0.000003347 12 1 0.000002402 0.000005809 0.000000103 13 6 0.000010147 0.000001293 -0.000005389 14 1 -0.000001080 -0.000002159 0.000003494 15 1 -0.000001009 -0.000001850 0.000003284 16 8 -0.000014991 -0.000002456 0.000008608 17 1 0.000004466 0.000002143 -0.000003136 18 7 0.000003678 0.000002547 -0.000004327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014991 RMS 0.000004417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012095 RMS 0.000003615 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= -7.77D-08 DEPred=-8.98D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 5.09D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00353 0.00584 0.01303 Eigenvalues --- 0.04485 0.04906 0.04946 0.05582 0.05760 Eigenvalues --- 0.05849 0.05875 0.05882 0.05931 0.06077 Eigenvalues --- 0.06214 0.09766 0.13354 0.14444 0.14715 Eigenvalues --- 0.15256 0.15899 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16147 0.16289 0.16529 0.17446 Eigenvalues --- 0.21422 0.27785 0.28606 0.28681 0.35081 Eigenvalues --- 0.36248 0.36792 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37255 0.37345 Eigenvalues --- 0.37479 0.42523 0.55136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.31431440D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84171 0.10026 0.05509 0.00615 -0.00321 Iteration 1 RMS(Cart)= 0.00006402 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 0.00000 -0.00001 0.00001 0.00000 2.05947 R2 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R3 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R4 2.84634 -0.00001 -0.00003 -0.00001 -0.00004 2.84630 R5 2.06078 0.00000 -0.00001 0.00000 -0.00001 2.06078 R6 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 R7 2.05941 0.00000 -0.00002 0.00001 -0.00001 2.05940 R8 2.85782 -0.00001 -0.00001 -0.00001 -0.00002 2.85780 R9 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 R10 2.06079 0.00000 -0.00001 0.00000 -0.00001 2.06078 R11 2.05941 0.00000 -0.00002 0.00001 -0.00001 2.05940 R12 2.85783 -0.00001 -0.00001 -0.00001 -0.00003 2.85780 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62046 -0.00001 -0.00004 0.00001 -0.00004 2.62042 R16 2.87409 -0.00001 -0.00002 0.00001 0.00000 2.87408 R17 1.82825 0.00001 -0.00001 0.00002 0.00001 1.82826 A1 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A2 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A3 1.89500 0.00000 0.00000 0.00003 0.00003 1.89503 A4 1.92409 0.00000 0.00000 0.00000 0.00001 1.92410 A5 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A6 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A7 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92376 A8 1.92140 0.00000 -0.00001 -0.00001 -0.00002 1.92138 A9 1.89649 0.00001 0.00000 0.00003 0.00003 1.89653 A10 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A11 1.89503 -0.00001 -0.00001 -0.00002 -0.00003 1.89500 A12 1.89132 0.00001 0.00001 0.00003 0.00004 1.89137 A13 1.92377 0.00000 -0.00001 -0.00001 -0.00001 1.92375 A14 1.93491 0.00000 0.00001 -0.00001 -0.00001 1.93490 A15 1.89504 -0.00001 -0.00001 -0.00002 -0.00004 1.89500 A16 1.92140 0.00000 -0.00001 -0.00002 -0.00002 1.92138 A17 1.89650 0.00001 0.00001 0.00003 0.00003 1.89653 A18 1.89132 0.00001 0.00001 0.00003 0.00005 1.89137 A19 1.91682 0.00000 -0.00005 0.00006 0.00001 1.91684 A20 1.98528 0.00000 0.00003 -0.00001 0.00002 1.98530 A21 1.85699 0.00000 -0.00001 -0.00001 -0.00003 1.85697 A22 1.98527 0.00001 0.00004 -0.00001 0.00003 1.98530 A23 1.85699 0.00000 -0.00001 -0.00001 -0.00002 1.85697 A24 1.85200 -0.00001 0.00000 -0.00002 -0.00003 1.85198 A25 1.92823 0.00000 0.00004 0.00000 0.00004 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A28 1.89293 0.00000 0.00001 0.00000 0.00002 1.89295 A29 1.91220 0.00000 -0.00001 0.00001 0.00000 1.91220 A30 1.91331 0.00000 0.00000 0.00000 0.00000 1.91330 A31 1.91332 0.00000 -0.00001 0.00000 -0.00001 1.91331 D1 1.05145 0.00000 0.00001 0.00002 0.00003 1.05148 D2 -1.05152 0.00000 0.00001 0.00002 0.00003 -1.05148 D3 3.14156 0.00000 0.00001 0.00002 0.00004 3.14159 D4 3.14074 0.00000 0.00001 0.00003 0.00003 3.14078 D5 1.03778 0.00000 0.00001 0.00002 0.00004 1.03781 D6 -1.05234 0.00000 0.00001 0.00003 0.00004 -1.05230 D7 -1.03784 0.00000 0.00001 0.00002 0.00003 -1.03781 D8 -3.14081 0.00000 0.00002 0.00001 0.00003 -3.14078 D9 1.05227 0.00000 0.00002 0.00002 0.00003 1.05230 D10 1.00945 0.00000 0.00007 0.00002 0.00009 1.00954 D11 3.11471 0.00000 0.00007 0.00003 0.00009 3.11480 D12 -1.06818 0.00000 0.00005 0.00002 0.00008 -1.06810 D13 3.10205 0.00000 0.00006 0.00001 0.00007 3.10212 D14 -1.07588 0.00000 0.00006 0.00002 0.00007 -1.07581 D15 1.02442 0.00000 0.00004 0.00001 0.00006 1.02448 D16 -1.07815 0.00000 0.00007 0.00001 0.00008 -1.07807 D17 1.02712 0.00000 0.00007 0.00001 0.00007 1.02719 D18 3.12741 0.00000 0.00005 0.00001 0.00006 3.12747 D19 -3.10209 0.00000 -0.00004 -0.00001 -0.00005 -3.10213 D20 1.07584 0.00000 -0.00004 -0.00001 -0.00004 1.07580 D21 -1.02446 0.00000 -0.00003 -0.00001 -0.00003 -1.02449 D22 -1.00949 0.00000 -0.00005 -0.00001 -0.00006 -1.00956 D23 -3.11475 0.00000 -0.00005 -0.00001 -0.00006 -3.11482 D24 1.06814 0.00000 -0.00004 -0.00001 -0.00005 1.06809 D25 1.07810 0.00000 -0.00005 0.00000 -0.00005 1.07806 D26 -1.02716 0.00000 -0.00005 0.00000 -0.00004 -1.02720 D27 -3.12745 0.00000 -0.00004 0.00000 -0.00003 -3.12749 D28 -1.10614 -0.00001 0.00001 -0.00004 -0.00003 -1.10617 D29 1.10614 0.00000 0.00000 0.00004 0.00003 1.10617 D30 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D31 1.02175 0.00000 -0.00013 0.00003 -0.00010 1.02165 D32 3.11353 0.00000 -0.00012 0.00003 -0.00010 3.11344 D33 -1.07003 0.00000 -0.00013 0.00003 -0.00010 -1.07014 D34 -1.02156 0.00000 -0.00006 -0.00003 -0.00009 -1.02166 D35 1.07022 0.00000 -0.00005 -0.00003 -0.00009 1.07013 D36 -3.11335 0.00000 -0.00007 -0.00003 -0.00010 -3.11344 D37 -3.14149 0.00000 -0.00010 0.00000 -0.00010 3.14159 D38 -1.04971 0.00000 -0.00009 0.00000 -0.00010 -1.04981 D39 1.04991 0.00000 -0.00011 0.00000 -0.00011 1.04980 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.842919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5062 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5123 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5123 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3867 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5209 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8184 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8183 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.5755 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2422 -DE/DX = 0.0 ! ! A5 A(3,1,18) 109.178 -DE/DX = 0.0 ! ! A6 A(4,1,18) 109.178 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2241 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0883 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.6612 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.8618 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.5775 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.3649 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2238 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.862 -DE/DX = 0.0 ! ! A15 A(10,9,18) 108.5777 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0884 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.6612 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.3647 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.826 -DE/DX = 0.0 ! ! A20 A(14,13,16) 113.7482 -DE/DX = 0.0 ! ! A21 A(14,13,18) 106.3978 -DE/DX = 0.0 ! ! A22 A(15,13,16) 113.7476 -DE/DX = 0.0 ! ! A23 A(15,13,18) 106.3975 -DE/DX = 0.0 ! ! A24 A(16,13,18) 106.1119 -DE/DX = 0.0 ! ! A25 A(13,16,17) 110.4795 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.7781 -DE/DX = 0.0 ! ! A27 A(1,18,9) 109.778 -DE/DX = 0.0 ! ! A28 A(1,18,13) 108.4571 -DE/DX = 0.0 ! ! A29 A(5,18,9) 109.5608 -DE/DX = 0.0 ! ! A30 A(5,18,13) 109.6244 -DE/DX = 0.0 ! ! A31 A(9,18,13) 109.6249 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 60.2437 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -60.2474 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) 179.9979 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 179.9513 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 59.4602 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -60.2945 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -59.4639 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -179.9549 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 60.2903 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 57.8371 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) 178.4597 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -61.202 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 177.7341 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) -61.6433 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) 58.695 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -61.7732 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 58.8494 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 179.1877 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) -177.7364 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 61.641 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -58.6971 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -57.8396 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -178.4622 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 61.1998 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) 61.7707 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) -58.8519 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -179.19 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) -63.3774 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) 63.3771 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) 179.9995 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) 58.5421 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 178.3923 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -61.3084 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -58.5312 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) 61.3191 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) -178.3817 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 180.0059 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -60.1439 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) 60.1554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.658896 0.092076 -0.017480 2 1 0 -4.016739 -0.422774 0.873925 3 1 0 -4.011822 1.123864 -0.015242 4 1 0 -4.011821 -0.425465 -0.910087 5 6 0 -1.648367 -1.341423 -0.005713 6 1 0 -2.042608 -1.849957 -0.886168 7 1 0 -0.561245 -1.324350 -0.036634 8 1 0 -2.003186 -1.832265 0.900280 9 6 0 -1.648370 0.798304 1.230038 10 1 0 -0.561247 0.816521 1.199823 11 1 0 -2.042576 1.815081 1.230461 12 1 0 -2.003228 0.258902 2.107972 13 6 0 -1.656342 0.803241 -1.248891 14 1 0 -2.074610 1.817199 -1.208641 15 1 0 -2.074774 0.261737 -2.107010 16 8 0 -0.271479 0.767574 -1.187404 17 1 0 0.113025 1.211549 -1.956196 18 7 0 -2.152758 0.084279 -0.003980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089829 0.000000 3 H 1.090481 1.784022 0.000000 4 H 1.090482 1.784021 1.789181 0.000000 5 C 2.469267 2.688283 3.415209 2.691242 0.000000 6 H 2.671796 3.005324 3.671502 2.430545 1.090520 7 H 3.406181 3.685430 4.230921 3.671156 1.087696 8 H 2.699398 2.457999 3.689377 3.048136 1.089792 9 C 2.469266 2.688312 2.691211 3.415208 2.470933 10 H 3.406182 3.685443 3.671146 4.230923 2.700346 11 H 2.671815 3.005401 2.430532 3.671500 3.412776 12 H 2.699373 2.458003 3.048056 3.689374 2.674814 13 C 2.456085 3.403078 2.678242 2.678207 2.478939 14 H 2.627713 3.623042 2.378593 2.978500 3.406701 15 H 2.627615 3.622949 2.978408 2.378450 2.677199 16 O 3.646864 4.437678 3.935870 3.935785 2.782100 17 H 4.386254 5.266455 4.559535 4.559442 3.663953 18 N 1.506219 2.121850 2.130020 2.130020 1.512295 6 7 8 9 10 6 H 0.000000 7 H 1.786731 0.000000 8 H 1.786971 1.793036 0.000000 9 C 3.412775 2.700362 2.674795 0.000000 10 H 3.695388 2.472278 3.030674 1.087695 0.000000 11 H 4.232330 3.695389 3.662473 1.090521 1.786727 12 H 3.662473 3.030732 2.414850 1.089791 1.793037 13 C 2.705592 2.682434 3.418352 2.478947 2.682464 14 H 3.681446 3.678751 4.215595 2.677123 3.015349 15 H 2.439414 3.015444 3.665210 3.406701 3.678817 16 O 3.174761 2.405075 3.757180 2.782229 2.405248 17 H 3.894166 3.251176 4.680022 3.664065 3.251330 18 N 2.128769 2.125609 2.124429 1.512296 2.125612 11 12 13 14 15 11 H 0.000000 12 H 1.786971 0.000000 13 C 2.705584 3.418357 0.000000 14 H 2.439313 3.665147 1.097579 0.000000 15 H 3.681389 4.215590 1.097579 1.796253 0.000000 16 O 3.174921 3.757287 1.386686 2.086491 2.086484 17 H 3.894309 4.680120 1.948757 2.389853 2.389843 18 N 2.128770 2.124427 1.520902 2.111949 2.111944 16 17 18 16 O 0.000000 17 H 0.967470 0.000000 18 N 2.325209 3.196194 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 1.575086 0.921832 -0.000006 2 1 0 2.482992 0.318979 0.000138 3 1 0 1.544938 1.544583 -0.894669 4 1 0 1.544790 1.544786 0.894511 5 6 0 0.414644 -0.873737 1.235544 6 1 0 0.420880 -0.230569 2.116187 7 1 0 -0.472115 -1.503610 1.236224 8 1 0 1.320522 -1.478922 1.207604 9 6 0 0.414802 -0.873954 -1.235388 10 1 0 -0.471933 -1.503858 -1.236054 11 1 0 0.421105 -0.230941 -2.116143 12 1 0 1.320701 -1.479099 -1.207246 13 6 0 -0.879693 0.841750 -0.000147 14 1 0 -0.832506 1.470749 -0.898375 15 1 0 -0.832514 1.471038 0.897878 16 8 0 -1.939066 -0.053027 0.000000 17 1 0 -2.782476 0.420952 -0.000075 18 7 0 0.385587 -0.002174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733166 2.7357571 2.7258410 ********************************************************************** 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 -10.46951 -10.41282 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17383 -0.92215 -0.91705 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -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 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06475 0.29042 0.29933 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 -- 0.84833 0.89321 1.00389 1.04522 1.13613 Alpha virt. eigenvalues -- 1.16076 1.24946 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31228 1.41966 1.44994 1.56040 1.62151 Alpha virt. eigenvalues -- 1.62393 1.63680 1.64524 1.65711 1.67053 Alpha virt. eigenvalues -- 1.68230 1.70871 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84636 1.86853 1.86989 1.88234 Alpha virt. eigenvalues -- 1.91257 1.91981 1.92635 1.92947 1.93538 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21488 Alpha virt. eigenvalues -- 2.23423 2.23955 2.35182 2.37439 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46870 2.46967 2.47492 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63359 2.67345 Alpha virt. eigenvalues -- 2.68968 2.70140 2.71336 2.74376 2.74608 Alpha virt. eigenvalues -- 2.75405 2.83451 2.98217 3.04609 3.05589 Alpha virt. eigenvalues -- 3.07431 3.21436 3.22077 3.23065 3.24388 Alpha virt. eigenvalues -- 3.24899 3.28047 3.31197 3.32483 3.83871 Alpha virt. eigenvalues -- 4.00481 4.32685 4.33580 4.34326 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919860 0.392237 0.388998 0.388999 -0.042126 -0.002980 2 H 0.392237 0.493767 -0.022780 -0.022780 -0.003015 -0.000422 3 H 0.388998 -0.022780 0.502750 -0.023731 0.004009 0.000014 4 H 0.388999 -0.022780 -0.023731 0.502749 -0.003441 0.003297 5 C -0.042126 -0.003015 0.004009 -0.003441 4.939497 0.387622 6 H -0.002980 -0.000422 0.000014 0.003297 0.387622 0.510639 7 H 0.003521 0.000018 -0.000179 0.000012 0.390757 -0.021472 8 H -0.003228 0.003155 0.000021 -0.000391 0.390353 -0.024495 9 C -0.042126 -0.003015 -0.003441 0.004009 -0.046387 0.003830 10 H 0.003521 0.000018 0.000012 -0.000179 -0.002389 0.000030 11 H -0.002980 -0.000422 0.003297 0.000014 0.003830 -0.000202 12 H -0.003228 0.003155 -0.000392 0.000021 -0.003539 0.000046 13 C -0.041646 0.003578 -0.003425 -0.003426 -0.038959 -0.002213 14 H -0.001168 -0.000104 0.004544 -0.000774 0.005102 -0.000080 15 H -0.001167 -0.000104 -0.000774 0.004545 -0.007940 0.004100 16 O 0.002133 -0.000078 0.000007 0.000007 -0.002415 -0.000690 17 H -0.000130 0.000004 -0.000003 -0.000003 0.000177 -0.000026 18 N 0.240337 -0.028207 -0.028892 -0.028891 0.228403 -0.029484 7 8 9 10 11 12 1 C 0.003521 -0.003228 -0.042126 0.003521 -0.002980 -0.003228 2 H 0.000018 0.003155 -0.003015 0.000018 -0.000422 0.003155 3 H -0.000179 0.000021 -0.003441 0.000012 0.003297 -0.000392 4 H 0.000012 -0.000391 0.004009 -0.000179 0.000014 0.000021 5 C 0.390757 0.390353 -0.046387 -0.002389 0.003830 -0.003539 6 H -0.021472 -0.024495 0.003830 0.000030 -0.000202 0.000046 7 H 0.467666 -0.021765 -0.002388 0.002610 0.000030 -0.000407 8 H -0.021765 0.505817 -0.003539 -0.000407 0.000046 0.003267 9 C -0.002388 -0.003539 4.939493 0.390758 0.387622 0.390354 10 H 0.002610 -0.000407 0.390758 0.467674 -0.021473 -0.021765 11 H 0.000030 0.000046 0.387622 -0.021473 0.510639 -0.024494 12 H -0.000407 0.003267 0.390354 -0.021765 -0.024494 0.505812 13 C -0.005758 0.003904 -0.038957 -0.005756 -0.002214 0.003904 14 H 0.000275 -0.000136 -0.007941 -0.000193 0.004101 -0.000082 15 H -0.000192 -0.000082 0.005102 0.000275 -0.000080 -0.000136 16 O 0.010293 0.000195 -0.002413 0.010292 -0.000690 0.000195 17 H -0.000243 0.000000 0.000177 -0.000243 -0.000026 0.000000 18 N -0.027518 -0.029384 0.228402 -0.027519 -0.029484 -0.029384 13 14 15 16 17 18 1 C -0.041646 -0.001168 -0.001167 0.002133 -0.000130 0.240337 2 H 0.003578 -0.000104 -0.000104 -0.000078 0.000004 -0.028207 3 H -0.003425 0.004544 -0.000774 0.000007 -0.000003 -0.028892 4 H -0.003426 -0.000774 0.004545 0.000007 -0.000003 -0.028891 5 C -0.038959 0.005102 -0.007940 -0.002415 0.000177 0.228403 6 H -0.002213 -0.000080 0.004100 -0.000690 -0.000026 -0.029484 7 H -0.005758 0.000275 -0.000192 0.010293 -0.000243 -0.027518 8 H 0.003904 -0.000136 -0.000082 0.000195 0.000000 -0.029384 9 C -0.038957 -0.007941 0.005102 -0.002413 0.000177 0.228402 10 H -0.005756 -0.000193 0.000275 0.010292 -0.000243 -0.027519 11 H -0.002214 0.004101 -0.000080 -0.000690 -0.000026 -0.029484 12 H 0.003904 -0.000082 -0.000136 0.000195 0.000000 -0.029384 13 C 4.703088 0.385493 0.385494 0.251837 -0.019185 0.221569 14 H 0.385493 0.577869 -0.046735 -0.035975 -0.002098 -0.036486 15 H 0.385494 -0.046735 0.577873 -0.035977 -0.002098 -0.036487 16 O 0.251837 -0.035975 -0.035977 8.082741 0.299671 -0.060055 17 H -0.019185 -0.002098 -0.002098 0.299671 0.356675 0.004694 18 N 0.221569 -0.036486 -0.036487 -0.060055 0.004694 6.878213 Mulliken charges: 1 1 C -0.198827 2 H 0.184996 3 H 0.179963 4 H 0.179963 5 C -0.199541 6 H 0.172487 7 H 0.204739 8 H 0.176669 9 C -0.199541 10 H 0.204734 11 H 0.172488 12 H 0.176672 13 C 0.202673 14 H 0.154387 15 H 0.154385 16 O -0.519077 17 H 0.362659 18 N -0.409828 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346095 5 C 0.354354 9 C 0.354352 13 C 0.511445 16 O -0.156417 18 N -0.409828 Electronic spatial extent (au): = 601.2250 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8163 Y= 1.3514 Z= -0.0002 Tot= 1.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3902 YY= -30.3511 ZZ= -31.3130 XY= -3.2063 XZ= 0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2945 YY= -1.6663 ZZ= -2.6282 XY= -3.2063 XZ= 0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7937 YYY= 0.1128 ZZZ= 0.0000 XYY= -0.8881 XXY= 9.3885 XXZ= -0.0013 XZZ= 0.5614 YZZ= -1.1624 YYZ= -0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4848 YYYY= -186.6371 ZZZZ= -177.3329 XXXY= -21.9680 XXXZ= 0.0046 YYYX= -0.4778 YYYZ= 0.0021 ZZZX= -0.0006 ZZZY= -0.0011 XXYY= -77.1485 XXZZ= -90.6047 YYZZ= -56.1547 XXYZ= -0.0018 YYXZ= 0.0001 ZZXY= -0.5366 N-N= 2.860222077610D+02 E-N=-1.234257118263D+03 KE= 2.866390563256D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|YZ 13712|11-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||Title Card Required||1,1|C,-3.658896019,0.0920755298, -0.0174803531|H,-4.0167394337,-0.4227744342,0.873925352|H,-4.011822206 2,1.1238641062,-0.0152417158|H,-4.01182115,-0.4254648202,-0.9100867574 |C,-1.648367119,-1.3414226001,-0.0057128117|H,-2.042607913,-1.84995671 48,-0.8861681977|H,-0.5612451729,-1.3243503227,-0.0366338286|H,-2.0031 856885,-1.8322654463,0.9002798518|C,-1.6483697413,0.7983036233,1.23003 81865|H,-0.5612473521,0.8165212352,1.1998234919|H,-2.0425759832,1.8150 810222,1.2304606478|H,-2.003228334,0.2589024837,2.1079716129|C,-1.6563 415468,0.8032411348,-1.2488913595|H,-2.0746103174,1.8171989893,-1.2086 414434|H,-2.074773971,0.2617373915,-2.1070097699|O,-0.2714791381,0.767 5740649,-1.1874043833|H,0.1130251659,1.211548838,-1.9561957044|N,-2.15 27579995,0.0842786697,-0.0039796779||Version=EM64W-G09RevD.01|State=1- A|HF=-289.393219|RMSD=6.606e-009|RMSF=4.417e-006|Dipole=-0.5774558,0.1 145196,-0.198167|Quadrupole=-0.7276435,-0.7947242,1.5223677,1.3865111, -2.4008973,-2.007523|PG=C01 [X(C4H12N1O1)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 6 minutes 8.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 13:47:23 2015.