Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4968. 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 09-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N( CH3)3(CH2OH)_optimisation3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- kyh12_N(CH3)3(CH2OH)_optimsation_6-31G -------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.47663 -0.44704 -0.20385 C -0.04672 -0.98179 1.10698 H -0.59783 -1.90325 0.91753 H 0.79639 -1.18007 1.7692 H -0.70597 -0.23731 1.55401 C -0.68083 -0.16859 -1.13166 H -1.22628 -1.09673 -1.30399 H -1.33581 0.56909 -0.66743 C 1.24178 0.83029 0.04344 H 2.07471 0.61866 0.71436 H 1.61552 1.2079 -0.90862 H 0.57201 1.56061 0.4981 C 1.39232 -1.46803 -0.83408 H 0.83071 -2.38617 -1.00817 H 1.76439 -1.07264 -1.77955 H 2.22441 -1.66173 -0.15674 O -0.17155 0.33749 -2.36836 H -0.75204 1.43205 -2.68991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,6) 1.5093 estimate D2E/DX2 ! ! R3 R(1,9) 1.5094 estimate D2E/DX2 ! ! R4 R(1,13) 1.5093 estimate D2E/DX2 ! ! R5 R(2,3) 1.0903 estimate D2E/DX2 ! ! R6 R(2,4) 1.0903 estimate D2E/DX2 ! ! R7 R(2,5) 1.0903 estimate D2E/DX2 ! ! R8 R(6,7) 1.0903 estimate D2E/DX2 ! ! R9 R(6,8) 1.0903 estimate D2E/DX2 ! ! R10 R(6,17) 1.43 estimate D2E/DX2 ! ! R11 R(9,10) 1.0903 estimate D2E/DX2 ! ! R12 R(9,11) 1.0903 estimate D2E/DX2 ! ! R13 R(9,12) 1.0903 estimate D2E/DX2 ! ! R14 R(13,14) 1.0903 estimate D2E/DX2 ! ! R15 R(13,15) 1.0903 estimate D2E/DX2 ! ! R16 R(13,16) 1.0903 estimate D2E/DX2 ! ! R17 R(17,18) 1.28 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4707 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4699 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.4717 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.4732 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.4704 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8927 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8927 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8942 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0432 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0423 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0436 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8908 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8917 estimate D2E/DX2 ! ! A15 A(1,6,17) 108.8928 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0444 estimate D2E/DX2 ! ! A17 A(7,6,17) 110.045 estimate D2E/DX2 ! ! A18 A(8,6,17) 110.0437 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.8954 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.8937 estimate D2E/DX2 ! ! A21 A(1,9,12) 108.8919 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0415 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.0427 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0434 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.8937 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.894 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.8918 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.0434 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.0429 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.0429 estimate D2E/DX2 ! ! A31 A(6,17,18) 111.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.967 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9666 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0325 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 179.9665 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -60.0339 estimate D2E/DX2 ! ! D6 D(9,1,2,5) 59.9671 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -60.0352 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 59.9644 estimate D2E/DX2 ! ! D9 D(13,1,2,5) 179.9654 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -60.0211 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 59.9783 estimate D2E/DX2 ! ! D12 D(2,1,6,17) 179.9781 estimate D2E/DX2 ! ! D13 D(9,1,6,7) 179.9804 estimate D2E/DX2 ! ! D14 D(9,1,6,8) -60.0202 estimate D2E/DX2 ! ! D15 D(9,1,6,17) 59.9796 estimate D2E/DX2 ! ! D16 D(13,1,6,7) 59.9799 estimate D2E/DX2 ! ! D17 D(13,1,6,8) 179.9793 estimate D2E/DX2 ! ! D18 D(13,1,6,17) -60.0209 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 59.9822 estimate D2E/DX2 ! ! D20 D(2,1,9,11) 179.982 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -60.0181 estimate D2E/DX2 ! ! D22 D(6,1,9,10) 179.9811 estimate D2E/DX2 ! ! D23 D(6,1,9,11) -60.0191 estimate D2E/DX2 ! ! D24 D(6,1,9,12) 59.9809 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.0166 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.9831 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.9831 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 59.983 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 179.9842 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -60.0164 estimate D2E/DX2 ! ! D31 D(6,1,13,14) -60.0177 estimate D2E/DX2 ! ! D32 D(6,1,13,15) 59.9835 estimate D2E/DX2 ! ! D33 D(6,1,13,16) 179.983 estimate D2E/DX2 ! ! D34 D(9,1,13,14) 179.981 estimate D2E/DX2 ! ! D35 D(9,1,13,15) -60.0178 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 59.9817 estimate D2E/DX2 ! ! D37 D(1,6,17,18) -128.0097 estimate D2E/DX2 ! ! D38 D(7,6,17,18) 112.7065 estimate D2E/DX2 ! ! D39 D(8,6,17,18) -8.7256 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.476628 -0.447041 -0.203851 2 6 0 -0.046724 -0.981793 1.106980 3 1 0 -0.597830 -1.903247 0.917534 4 1 0 0.796389 -1.180070 1.769195 5 1 0 -0.705969 -0.237311 1.554007 6 6 0 -0.680829 -0.168586 -1.131662 7 1 0 -1.226281 -1.096735 -1.303991 8 1 0 -1.335806 0.569091 -0.667432 9 6 0 1.241782 0.830288 0.043442 10 1 0 2.074708 0.618665 0.714358 11 1 0 1.615524 1.207903 -0.908616 12 1 0 0.572012 1.560613 0.498100 13 6 0 1.392318 -1.468034 -0.834082 14 1 0 0.830709 -2.386169 -1.008165 15 1 0 1.764394 -1.072638 -1.779546 16 1 0 2.224407 -1.661725 -0.156739 17 8 0 -0.171549 0.337494 -2.368357 18 1 0 -0.752036 1.432045 -2.689905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509349 0.000000 3 H 2.128967 1.090269 0.000000 4 H 2.128965 1.090267 1.786661 0.000000 5 H 2.128987 1.090271 1.786654 1.786667 0.000000 6 C 1.509330 2.464734 2.686101 3.408848 2.686666 7 H 2.128922 2.686513 2.445524 3.680029 3.029437 8 H 2.128931 2.686171 3.028066 3.680078 2.445766 9 C 1.509365 2.464751 3.408874 2.686659 2.686132 10 H 2.129013 2.686278 3.680187 2.445859 3.028179 11 H 2.128995 3.408880 4.232377 3.680227 3.680012 12 H 2.128969 2.686521 3.680052 3.029418 2.445548 13 C 1.509340 2.464750 2.686681 2.686095 3.408879 14 H 2.128970 2.686262 2.445865 3.028132 3.680176 15 H 2.128973 3.408876 3.680252 3.679965 4.232380 16 H 2.128945 2.686508 3.029425 2.445496 3.680042 17 O 2.391802 3.719418 3.999965 4.512122 4.000119 18 H 3.349783 4.554165 4.915442 5.394844 4.560665 6 7 8 9 10 6 C 0.000000 7 H 1.090264 0.000000 8 H 1.090262 1.786667 0.000000 9 C 2.464762 3.408860 2.686545 0.000000 10 H 3.408891 4.232359 3.680137 1.090266 0.000000 11 H 2.686580 3.680154 3.029290 1.090271 1.786644 12 H 2.686236 3.680066 2.445680 1.090266 1.786654 13 C 2.464764 2.686213 3.408858 2.464750 2.686566 14 H 2.686572 2.445682 3.680142 3.408879 3.680169 15 H 2.686295 3.028344 3.680124 2.686547 3.029251 16 H 3.408861 3.680033 4.232312 2.686215 2.445690 17 O 1.430000 2.074210 2.074193 2.838508 3.824639 18 H 2.234997 2.922395 2.275055 3.436366 4.499009 11 12 13 14 15 11 H 0.000000 12 H 1.786665 0.000000 13 C 2.686265 3.408858 0.000000 14 H 3.680109 4.232357 1.090267 0.000000 15 H 2.445721 3.680144 1.090267 1.786662 0.000000 16 H 3.028337 3.680039 1.090266 1.786656 1.786655 17 O 2.466189 3.203979 2.838946 3.205149 2.466383 18 H 2.971292 3.454419 4.056205 4.462296 3.665325 16 17 18 16 H 0.000000 17 O 3.824753 0.000000 18 H 4.984732 1.280000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.396725 -0.006585 -0.000680 2 6 0 1.602803 -0.377729 -0.828788 3 1 0 1.631356 0.256711 -1.714991 4 1 0 2.501836 -0.225454 -0.231098 5 1 0 1.521514 -1.424859 -1.121366 6 6 0 -0.856317 -0.211911 -0.816649 7 1 0 -0.808548 0.421935 -1.702444 8 1 0 -0.918670 -1.260084 -1.110107 9 6 0 0.344035 -0.878436 1.230288 10 1 0 1.252903 -0.723130 1.812113 11 1 0 -0.529639 -0.602466 1.821240 12 1 0 0.271853 -1.921501 0.921280 13 6 0 0.496445 1.441680 0.412469 14 1 0 0.534211 2.062465 -0.483009 15 1 0 -0.378724 1.699612 1.009320 16 1 0 1.403850 1.579201 1.001013 17 8 0 -1.990338 0.142551 -0.020877 18 1 0 -2.858110 -0.798367 -0.014085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5819850 2.6654491 2.6524433 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.1642561594 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= 4.84D-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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.343251074 A.U. after 15 cycles NFock= 15 Conv=0.18D-09 -V/T= 2.0107 ********************************************************************** 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 -- -19.35165 -14.64132 -10.46403 -10.41347 -10.40620 Alpha occ. eigenvalues -- -10.40409 -1.21085 -1.14839 -0.92178 -0.91833 Alpha occ. eigenvalues -- -0.89594 -0.79399 -0.70897 -0.70098 -0.68826 Alpha occ. eigenvalues -- -0.65048 -0.62593 -0.59997 -0.58847 -0.58240 Alpha occ. eigenvalues -- -0.57476 -0.57212 -0.57017 -0.51396 -0.46157 Alpha virt. eigenvalues -- -0.19341 -0.11325 -0.06420 -0.06293 -0.06004 Alpha virt. eigenvalues -- -0.05119 -0.03309 -0.02247 -0.01972 -0.00648 Alpha virt. eigenvalues -- -0.00287 0.00203 0.01352 0.02394 0.04070 Alpha virt. eigenvalues -- 0.04817 0.05235 0.29199 0.29755 0.30352 Alpha virt. eigenvalues -- 0.31803 0.32444 0.37785 0.41882 0.43220 Alpha virt. eigenvalues -- 0.46794 0.53042 0.54235 0.55306 0.56892 Alpha virt. eigenvalues -- 0.58373 0.62753 0.63745 0.66615 0.67923 Alpha virt. eigenvalues -- 0.69045 0.69597 0.71029 0.72600 0.72912 Alpha virt. eigenvalues -- 0.73508 0.74414 0.75221 0.77865 0.78379 Alpha virt. eigenvalues -- 0.81789 0.89592 1.01027 1.04130 1.09918 Alpha virt. eigenvalues -- 1.16326 1.26601 1.27737 1.29009 1.30763 Alpha virt. eigenvalues -- 1.33121 1.42556 1.46119 1.58742 1.59728 Alpha virt. eigenvalues -- 1.61919 1.62730 1.63602 1.64436 1.65175 Alpha virt. eigenvalues -- 1.68107 1.69137 1.72019 1.73638 1.80843 Alpha virt. eigenvalues -- 1.82815 1.83547 1.84473 1.87642 1.88122 Alpha virt. eigenvalues -- 1.89352 1.91179 1.92021 1.92464 1.93913 Alpha virt. eigenvalues -- 1.95089 2.00532 2.09754 2.11192 2.14349 Alpha virt. eigenvalues -- 2.15361 2.21038 2.23022 2.23260 2.38157 Alpha virt. eigenvalues -- 2.40264 2.41350 2.43898 2.45958 2.47507 Alpha virt. eigenvalues -- 2.48252 2.48476 2.50709 2.63222 2.64222 Alpha virt. eigenvalues -- 2.67253 2.69395 2.71580 2.73857 2.74647 Alpha virt. eigenvalues -- 2.76799 2.77001 2.96786 2.98640 3.04358 Alpha virt. eigenvalues -- 3.05212 3.10309 3.21278 3.22202 3.23162 Alpha virt. eigenvalues -- 3.24315 3.24585 3.31034 3.33808 3.65948 Alpha virt. eigenvalues -- 3.98317 4.32059 4.33806 4.34584 4.34750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.910978 0.233921 -0.029789 -0.026862 -0.029296 0.188144 2 C 0.233921 4.923532 0.389234 0.390980 0.388718 -0.036638 3 H -0.029789 0.389234 0.500871 -0.022902 -0.023806 -0.002330 4 H -0.026862 0.390980 -0.022902 0.494014 -0.022767 0.003037 5 H -0.029296 0.388718 -0.023806 -0.022767 0.505129 -0.002937 6 C 0.188144 -0.036638 -0.002330 0.003037 -0.002937 4.747251 7 H -0.048720 0.000035 0.004150 -0.000195 -0.000537 0.397749 8 H -0.031279 -0.001641 -0.000648 -0.000014 0.003795 0.386641 9 C 0.225061 -0.041763 0.004118 -0.003565 -0.003277 -0.035322 10 H -0.029200 -0.002891 0.000038 0.002964 -0.000386 0.004047 11 H -0.029697 0.003799 -0.000178 -0.000004 0.000016 -0.004096 12 H -0.029802 -0.003124 -0.000002 -0.000353 0.003232 -0.002430 13 C 0.235286 -0.044979 -0.003274 -0.002664 0.004025 -0.042252 14 H -0.030011 -0.002796 0.003257 -0.000436 0.000003 -0.001858 15 H -0.027237 0.003553 0.000018 0.000027 -0.000180 -0.005703 16 H -0.028717 -0.003554 -0.000409 0.003261 0.000040 0.003703 17 O -0.056787 0.002075 0.000016 -0.000074 0.000001 0.222178 18 H 0.002302 -0.000080 0.000003 0.000002 -0.000015 -0.013483 7 8 9 10 11 12 1 N -0.048720 -0.031279 0.225061 -0.029200 -0.029697 -0.029802 2 C 0.000035 -0.001641 -0.041763 -0.002891 0.003799 -0.003124 3 H 0.004150 -0.000648 0.004118 0.000038 -0.000178 -0.000002 4 H -0.000195 -0.000014 -0.003565 0.002964 -0.000004 -0.000353 5 H -0.000537 0.003795 -0.003277 -0.000386 0.000016 0.003232 6 C 0.397749 0.386641 -0.035322 0.004047 -0.004096 -0.002430 7 H 0.542146 -0.036378 0.004813 -0.000125 0.000323 -0.000051 8 H -0.036378 0.556379 -0.006594 -0.000046 -0.000133 0.003852 9 C 0.004813 -0.006594 4.945772 0.389839 0.386853 0.387539 10 H -0.000125 -0.000046 0.389839 0.503158 -0.021656 -0.023990 11 H 0.000323 -0.000133 0.386853 -0.021656 0.478526 -0.022693 12 H -0.000051 0.003852 0.387539 -0.023990 -0.022693 0.516243 13 C -0.006195 0.004632 -0.046341 -0.003350 -0.002924 0.003891 14 H 0.003774 -0.000042 0.003849 0.000029 0.000052 -0.000203 15 H 0.000031 0.000225 -0.002844 -0.000322 0.003020 0.000036 16 H -0.000022 -0.000156 -0.003285 0.003088 -0.000417 0.000033 17 O -0.036873 -0.023943 -0.001883 0.000325 0.013150 -0.000628 18 H 0.003702 -0.013696 0.000823 0.000006 -0.000434 -0.000103 13 14 15 16 17 18 1 N 0.235286 -0.030011 -0.027237 -0.028717 -0.056787 0.002302 2 C -0.044979 -0.002796 0.003553 -0.003554 0.002075 -0.000080 3 H -0.003274 0.003257 0.000018 -0.000409 0.000016 0.000003 4 H -0.002664 -0.000436 0.000027 0.003261 -0.000074 0.000002 5 H 0.004025 0.000003 -0.000180 0.000040 0.000001 -0.000015 6 C -0.042252 -0.001858 -0.005703 0.003703 0.222178 -0.013483 7 H -0.006195 0.003774 0.000031 -0.000022 -0.036873 0.003702 8 H 0.004632 -0.000042 0.000225 -0.000156 -0.023943 -0.013696 9 C -0.046341 0.003849 -0.002844 -0.003285 -0.001883 0.000823 10 H -0.003350 0.000029 -0.000322 0.003088 0.000325 0.000006 11 H -0.002924 0.000052 0.003020 -0.000417 0.013150 -0.000434 12 H 0.003891 -0.000203 0.000036 0.000033 -0.000628 -0.000103 13 C 4.944406 0.388014 0.389424 0.390232 -0.003308 -0.000053 14 H 0.388014 0.505402 -0.021148 -0.024089 -0.000438 0.000004 15 H 0.389424 -0.021148 0.468982 -0.022460 0.009418 -0.000172 16 H 0.390232 -0.024089 -0.022460 0.505706 0.000103 -0.000003 17 O -0.003308 -0.000438 0.009418 0.000103 8.190256 0.219234 18 H -0.000053 0.000004 -0.000172 -0.000003 0.219234 0.437691 Mulliken charges: 1 1 N -0.398292 2 C -0.198382 3 H 0.181635 4 H 0.185551 5 H 0.178242 6 C 0.194300 7 H 0.172373 8 H 0.159047 9 C -0.203790 10 H 0.178472 11 H 0.196494 12 H 0.168552 13 C -0.204569 14 H 0.176637 15 H 0.205333 16 H 0.176948 17 O -0.532823 18 H 0.364272 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.398292 2 C 0.347047 6 C 0.525720 9 C 0.339729 13 C 0.354348 17 O -0.168551 Electronic spatial extent (au): = 612.2837 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0774 Y= -1.7150 Z= -0.5070 Tot= 2.0878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3415 YY= -30.0194 ZZ= -30.9370 XY= 5.1682 XZ= 0.5631 YZ= 0.2131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4245 YY= -1.2535 ZZ= -2.1710 XY= 5.1682 XZ= 0.5631 YZ= 0.2131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0389 YYY= 0.2834 ZZZ= 0.0065 XYY= -2.9102 XXY= -15.1437 XXZ= -1.4571 XZZ= 0.6590 YZZ= -0.4129 YYZ= 0.6098 XYZ= -0.1172 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.4610 YYYY= -176.5501 ZZZZ= -180.0794 XXXY= 41.0297 XXXZ= -0.8335 YYYX= 5.4346 YYYZ= 2.5057 ZZZX= 0.1981 ZZZY= -4.4395 XXYY= -81.8696 XXZZ= -84.9718 YYZZ= -58.6943 XXYZ= 3.6189 YYXZ= 0.0631 ZZXY= -0.1976 N-N= 2.831642561594D+02 E-N=-1.228455805239D+03 KE= 2.862825959350D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006845496 0.000762192 0.005256808 2 6 -0.002634978 0.000325323 -0.001959781 3 1 -0.000010583 -0.000340900 0.000246912 4 1 -0.000060109 0.000113019 -0.000749431 5 1 0.000035677 0.000079250 0.000460179 6 6 -0.005495531 0.023222936 -0.030685432 7 1 0.001875638 -0.004668020 0.002109790 8 1 0.000014984 -0.003230883 0.007558990 9 6 0.002804184 0.002020288 -0.001425938 10 1 -0.000784784 -0.000607978 0.000313475 11 1 -0.001575358 -0.001387608 0.000674113 12 1 -0.000327087 -0.000238869 0.000751955 13 6 0.002452210 -0.000923446 -0.002952941 14 1 -0.000317656 -0.000003821 0.000231125 15 1 -0.001544935 0.000169643 0.000468010 16 1 -0.000690703 0.000428366 0.000644396 17 8 -0.051644378 0.082874510 -0.013487275 18 1 0.051057913 -0.098594003 0.032545042 ------------------------------------------------------------------- Cartesian Forces: Max 0.098594003 RMS 0.021447430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115640076 RMS 0.012791686 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 --- 0.00245 0.00245 0.00245 0.00246 0.01295 Eigenvalues --- 0.04746 0.04746 0.04746 0.05245 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.05923 0.11089 0.13644 0.14391 0.14391 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19639 0.22092 0.31414 0.31416 0.31417 Eigenvalues --- 0.31418 0.34781 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.40989 RFO step: Lambda=-5.60296131D-02 EMin= 2.45088714D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.02758059 RMS(Int)= 0.01002788 Iteration 2 RMS(Cart)= 0.00939701 RMS(Int)= 0.00007204 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00007189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 -0.00088 0.00000 -0.00151 -0.00151 2.85074 R2 2.85222 0.00434 0.00000 0.00751 0.00751 2.85974 R3 2.85229 -0.00007 0.00000 -0.00012 -0.00012 2.85216 R4 2.85224 0.00083 0.00000 0.00144 0.00144 2.85368 R5 2.06031 0.00025 0.00000 0.00040 0.00040 2.06071 R6 2.06031 -0.00052 0.00000 -0.00083 -0.00083 2.05948 R7 2.06031 0.00022 0.00000 0.00035 0.00035 2.06066 R8 2.06030 0.00270 0.00000 0.00428 0.00428 2.06458 R9 2.06030 0.00102 0.00000 0.00162 0.00162 2.06192 R10 2.70231 -0.02225 0.00000 -0.03058 -0.03058 2.67173 R11 2.06030 -0.00029 0.00000 -0.00046 -0.00046 2.05985 R12 2.06031 -0.00161 0.00000 -0.00255 -0.00255 2.05776 R13 2.06030 0.00035 0.00000 0.00056 0.00056 2.06087 R14 2.06031 0.00013 0.00000 0.00021 0.00021 2.06051 R15 2.06031 -0.00087 0.00000 -0.00138 -0.00138 2.05892 R16 2.06030 -0.00020 0.00000 -0.00032 -0.00032 2.05998 R17 2.41885 -0.11564 0.00000 -0.29333 -0.29333 2.12552 A1 1.91062 -0.00146 0.00000 -0.00597 -0.00597 1.90466 A2 1.91061 0.00036 0.00000 0.00264 0.00264 1.91325 A3 1.91063 0.00116 0.00000 0.00363 0.00362 1.91425 A4 1.91064 0.00121 0.00000 0.00394 0.00395 1.91459 A5 1.91067 -0.00065 0.00000 -0.00358 -0.00358 1.90709 A6 1.91062 -0.00061 0.00000 -0.00066 -0.00067 1.90995 A7 1.90054 0.00050 0.00000 0.00161 0.00161 1.90214 A8 1.90054 -0.00103 0.00000 -0.00343 -0.00343 1.89710 A9 1.90056 0.00059 0.00000 0.00197 0.00197 1.90253 A10 1.92062 0.00004 0.00000 -0.00038 -0.00038 1.92024 A11 1.92060 -0.00017 0.00000 0.00027 0.00026 1.92086 A12 1.92062 0.00008 0.00000 -0.00003 -0.00003 1.92059 A13 1.90050 -0.00264 0.00000 -0.01636 -0.01649 1.88402 A14 1.90052 -0.00396 0.00000 -0.01454 -0.01449 1.88603 A15 1.90054 -0.00651 0.00000 -0.01528 -0.01530 1.88524 A16 1.92064 0.00124 0.00000 0.00480 0.00441 1.92504 A17 1.92065 0.00267 0.00000 0.00499 0.00465 1.92530 A18 1.92063 0.00892 0.00000 0.03539 0.03530 1.95593 A19 1.90058 -0.00083 0.00000 -0.00251 -0.00251 1.89807 A20 1.90055 -0.00173 0.00000 -0.00488 -0.00488 1.89567 A21 1.90052 -0.00018 0.00000 -0.00075 -0.00076 1.89977 A22 1.92059 0.00146 0.00000 0.00476 0.00475 1.92534 A23 1.92061 0.00026 0.00000 0.00024 0.00024 1.92085 A24 1.92062 0.00097 0.00000 0.00296 0.00296 1.92358 A25 1.90055 -0.00021 0.00000 -0.00091 -0.00092 1.89964 A26 1.90056 -0.00119 0.00000 -0.00347 -0.00347 1.89709 A27 1.90052 -0.00105 0.00000 -0.00289 -0.00290 1.89762 A28 1.92062 0.00048 0.00000 0.00100 0.00099 1.92161 A29 1.92061 0.00055 0.00000 0.00147 0.00147 1.92208 A30 1.92061 0.00137 0.00000 0.00465 0.00465 1.92526 A31 1.93732 -0.00884 0.00000 -0.02620 -0.02620 1.91111 D1 1.04662 -0.00041 0.00000 -0.00210 -0.00210 1.04452 D2 3.14101 -0.00068 0.00000 -0.00364 -0.00364 3.13737 D3 -1.04776 -0.00085 0.00000 -0.00455 -0.00455 -1.05231 D4 3.14101 0.00039 0.00000 0.00069 0.00068 -3.14149 D5 -1.04779 0.00012 0.00000 -0.00085 -0.00086 -1.04865 D6 1.04662 -0.00005 0.00000 -0.00176 -0.00176 1.04486 D7 -1.04781 0.00058 0.00000 0.00372 0.00372 -1.04409 D8 1.04658 0.00030 0.00000 0.00217 0.00218 1.04876 D9 3.14099 0.00014 0.00000 0.00127 0.00127 -3.14092 D10 -1.04757 0.00035 0.00000 0.00346 0.00347 -1.04409 D11 1.04682 -0.00206 0.00000 -0.00903 -0.00901 1.03781 D12 3.14121 0.00253 0.00000 0.01618 0.01611 -3.12586 D13 3.14125 0.00007 0.00000 0.00147 0.00149 -3.14044 D14 -1.04755 -0.00234 0.00000 -0.01103 -0.01099 -1.05854 D15 1.04684 0.00226 0.00000 0.01418 0.01413 1.06097 D16 1.04685 0.00047 0.00000 0.00207 0.00209 1.04894 D17 3.14123 -0.00194 0.00000 -0.01043 -0.01039 3.13084 D18 -1.04756 0.00266 0.00000 0.01478 0.01473 -1.03283 D19 1.04689 0.00065 0.00000 0.00340 0.00340 1.05028 D20 3.14128 0.00090 0.00000 0.00479 0.00479 -3.13712 D21 -1.04751 0.00094 0.00000 0.00504 0.00504 -1.04248 D22 3.14126 -0.00019 0.00000 0.00012 0.00013 3.14139 D23 -1.04753 0.00006 0.00000 0.00151 0.00151 -1.04602 D24 1.04686 0.00011 0.00000 0.00176 0.00176 1.04863 D25 -1.04749 -0.00061 0.00000 -0.00226 -0.00225 -1.04974 D26 1.04690 -0.00037 0.00000 -0.00087 -0.00086 1.04604 D27 3.14130 -0.00032 0.00000 -0.00062 -0.00061 3.14068 D28 1.04690 -0.00085 0.00000 -0.00551 -0.00551 1.04139 D29 3.14132 -0.00110 0.00000 -0.00690 -0.00690 3.13442 D30 -1.04748 -0.00077 0.00000 -0.00503 -0.00504 -1.05252 D31 -1.04751 0.00063 0.00000 0.00177 0.00178 -1.04573 D32 1.04691 0.00038 0.00000 0.00038 0.00039 1.04730 D33 3.14130 0.00071 0.00000 0.00225 0.00225 -3.13964 D34 3.14126 -0.00008 0.00000 -0.00046 -0.00046 3.14080 D35 -1.04751 -0.00033 0.00000 -0.00184 -0.00184 -1.04935 D36 1.04688 0.00001 0.00000 0.00002 0.00002 1.04690 D37 -2.23419 -0.00001 0.00000 -0.00032 -0.00025 -2.23444 D38 1.96710 0.00559 0.00000 0.02600 0.02623 1.99332 D39 -0.15229 -0.00349 0.00000 -0.00625 -0.00655 -0.15884 Item Value Threshold Converged? Maximum Force 0.115640 0.000015 NO RMS Force 0.012792 0.000010 NO Maximum Displacement 0.254544 0.000060 NO RMS Displacement 0.036542 0.000040 NO Predicted change in Energy=-2.696642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.473764 -0.435297 -0.208276 2 6 0 -0.053703 -0.976523 1.097316 3 1 0 -0.606972 -1.895828 0.902595 4 1 0 0.789470 -1.181062 1.756821 5 1 0 -0.710752 -0.233411 1.550270 6 6 0 -0.689441 -0.153308 -1.134307 7 1 0 -1.225433 -1.091354 -1.296806 8 1 0 -1.340165 0.575084 -0.647946 9 6 0 1.242872 0.838433 0.044852 10 1 0 2.075693 0.618047 0.712678 11 1 0 1.611711 1.216789 -0.907279 12 1 0 0.575692 1.566971 0.506837 13 6 0 1.385732 -1.453822 -0.849627 14 1 0 0.821116 -2.369542 -1.027348 15 1 0 1.751186 -1.050149 -1.793332 16 1 0 2.218716 -1.651730 -0.174884 17 8 0 -0.168336 0.332107 -2.355659 18 1 0 -0.679301 1.297346 -2.624638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508548 0.000000 3 H 2.129595 1.090479 0.000000 4 H 2.125428 1.089828 1.786237 0.000000 5 H 2.129863 1.090456 1.787144 1.786441 0.000000 6 C 1.513307 2.462110 2.681818 3.406182 2.685856 7 H 2.121928 2.667949 2.422196 3.659579 3.017748 8 H 2.122385 2.666159 3.007849 3.660915 2.425279 9 C 1.509300 2.466344 3.410840 2.686033 2.689197 10 H 2.126938 2.687923 3.681349 2.445689 3.031636 11 H 2.124363 3.406262 4.229254 3.677390 3.679193 12 H 2.128580 2.685920 3.680530 3.026524 2.446439 13 C 1.510102 2.467868 2.690078 2.687656 3.412352 14 H 2.129046 2.687007 2.447146 3.027389 3.681547 15 H 2.126558 3.408649 3.680231 3.680438 4.231769 16 H 2.127365 2.690406 3.033984 2.448623 3.683689 17 O 2.369062 3.694413 3.971438 4.485484 3.983755 18 H 3.189109 4.406222 4.758462 5.243756 4.446803 6 7 8 9 10 6 C 0.000000 7 H 1.092531 0.000000 8 H 1.091121 1.791982 0.000000 9 C 2.471397 3.408321 2.687267 0.000000 10 H 3.413548 4.225815 3.677123 1.090024 0.000000 11 H 2.687752 3.678131 3.031933 1.088920 1.788304 12 H 2.693191 3.682917 2.447013 1.090564 1.786850 13 C 2.465506 2.673861 3.404063 2.464737 2.685047 14 H 2.684197 2.427907 3.672316 3.408606 3.677953 15 H 2.682405 3.018028 3.675560 2.684034 3.027914 16 H 3.409272 3.665364 4.224704 2.683554 2.441333 17 O 1.413818 2.065156 2.085308 2.830251 3.812101 18 H 2.079805 2.786985 2.205837 3.321374 4.380538 11 12 13 14 15 11 H 0.000000 12 H 1.787649 0.000000 13 C 2.680775 3.409010 0.000000 14 H 3.674402 4.232032 1.090376 0.000000 15 H 2.437940 3.677211 1.089535 1.786773 0.000000 16 H 3.022128 3.677541 1.090096 1.787522 1.788815 17 O 2.459479 3.205051 2.805851 3.168964 2.431338 18 H 2.864358 3.384352 3.870911 4.271844 3.479808 16 17 18 16 H 0.000000 17 O 3.793337 0.000000 18 H 4.805918 1.124776 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.391266 -0.005131 0.001786 2 6 0 1.598803 -0.375650 -0.823010 3 1 0 1.611169 0.233514 -1.727394 4 1 0 2.495802 -0.186720 -0.233583 5 1 0 1.539381 -1.432552 -1.084778 6 6 0 -0.860470 -0.258197 -0.810132 7 1 0 -0.807775 0.357897 -1.710840 8 1 0 -0.883088 -1.316182 -1.076028 9 6 0 0.360097 -0.840527 1.258420 10 1 0 1.267415 -0.646764 1.830593 11 1 0 -0.518928 -0.563402 1.838303 12 1 0 0.311214 -1.893854 0.980136 13 6 0 0.457759 1.457316 0.372242 14 1 0 0.480646 2.051415 -0.541782 15 1 0 -0.424141 1.709026 0.960445 16 1 0 1.362918 1.630004 0.954629 17 8 0 -1.974561 0.115866 -0.024158 18 1 0 -2.714122 -0.731049 0.005937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5799169 2.6968732 2.6900890 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.4888106454 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= 4.76D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.014318 -0.000587 -0.007894 Ang= 1.87 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.376345168 A.U. after 13 cycles NFock= 13 Conv=0.32D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004845526 -0.000710181 0.006085355 2 6 -0.001367857 0.000139567 -0.001637006 3 1 0.000096640 -0.000190777 0.000174667 4 1 -0.000144915 -0.000079208 -0.000110173 5 1 0.000135045 0.000085198 0.000355798 6 6 -0.001001654 0.012801540 -0.022356915 7 1 0.001126015 -0.002629834 0.002355643 8 1 -0.000404499 -0.001576896 0.004283931 9 6 0.001192919 0.000898985 -0.000874905 10 1 -0.000430483 -0.000249955 0.000139458 11 1 -0.000684830 -0.000610543 0.000301690 12 1 -0.000086698 -0.000143222 0.000625586 13 6 0.001730675 -0.000542641 -0.001777561 14 1 -0.000133634 -0.000031740 0.000239798 15 1 -0.001009416 -0.000114694 0.000335691 16 1 -0.000430119 0.000211864 0.000416874 17 8 -0.045986969 0.072447996 -0.011472864 18 1 0.042554254 -0.079705459 0.022914934 ------------------------------------------------------------------- Cartesian Forces: Max 0.079705459 RMS 0.017723207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093212047 RMS 0.010158720 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= -3.31D-02 DEPred=-2.70D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0972D-01 Trust test= 1.23D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00245 0.00246 0.01296 Eigenvalues --- 0.04709 0.04740 0.04794 0.05422 0.05815 Eigenvalues --- 0.05849 0.05851 0.05855 0.05861 0.05867 Eigenvalues --- 0.06017 0.07454 0.10988 0.13625 0.14360 Eigenvalues --- 0.14438 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16847 0.22851 0.31414 0.31414 0.31417 Eigenvalues --- 0.31475 0.34779 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34806 0.41200 RFO step: Lambda=-4.69481369D-03 EMin= 2.45100814D-03 Quartic linear search produced a step of 1.09986. Iteration 1 RMS(Cart)= 0.04044955 RMS(Int)= 0.02302153 Iteration 2 RMS(Cart)= 0.02070680 RMS(Int)= 0.00153705 Iteration 3 RMS(Cart)= 0.00143949 RMS(Int)= 0.00016892 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016892 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85074 -0.00059 -0.00167 -0.00015 -0.00181 2.84893 R2 2.85974 0.00572 0.00827 0.01910 0.02736 2.88710 R3 2.85216 -0.00006 -0.00013 -0.00010 -0.00023 2.85193 R4 2.85368 0.00075 0.00159 0.00139 0.00297 2.85665 R5 2.06071 0.00008 0.00044 -0.00046 -0.00002 2.06068 R6 2.05948 -0.00016 -0.00091 0.00098 0.00007 2.05955 R7 2.06066 0.00012 0.00039 -0.00009 0.00030 2.06096 R8 2.06458 0.00136 0.00471 -0.00207 0.00264 2.06722 R9 2.06192 0.00110 0.00178 0.00268 0.00447 2.06639 R10 2.67173 -0.01364 -0.03363 -0.00058 -0.03422 2.63751 R11 2.05985 -0.00019 -0.00050 -0.00007 -0.00057 2.05928 R12 2.05776 -0.00071 -0.00281 0.00183 -0.00098 2.05678 R13 2.06087 0.00022 0.00062 0.00000 0.00061 2.06148 R14 2.06051 0.00006 0.00023 -0.00015 0.00007 2.06058 R15 2.05892 -0.00067 -0.00152 -0.00072 -0.00224 2.05668 R16 2.05998 -0.00011 -0.00035 0.00012 -0.00024 2.05974 R17 2.12552 -0.09321 -0.32262 -0.08524 -0.40786 1.71766 A1 1.90466 -0.00081 -0.00657 0.01288 0.00632 1.91097 A2 1.91325 0.00027 0.00291 -0.01128 -0.00840 1.90485 A3 1.91425 0.00043 0.00398 -0.00838 -0.00452 1.90974 A4 1.91459 0.00059 0.00434 -0.00409 0.00029 1.91487 A5 1.90709 -0.00021 -0.00394 0.01549 0.01156 1.91865 A6 1.90995 -0.00027 -0.00074 -0.00451 -0.00530 1.90465 A7 1.90214 0.00023 0.00177 -0.00269 -0.00093 1.90121 A8 1.89710 -0.00010 -0.00377 0.01089 0.00711 1.90422 A9 1.90253 0.00030 0.00217 -0.00323 -0.00107 1.90146 A10 1.92024 -0.00019 -0.00042 -0.00023 -0.00065 1.91958 A11 1.92086 -0.00005 0.00029 -0.00288 -0.00260 1.91827 A12 1.92059 -0.00018 -0.00003 -0.00173 -0.00176 1.91883 A13 1.88402 -0.00319 -0.01813 0.02513 0.00619 1.89020 A14 1.88603 -0.00277 -0.01593 0.00609 -0.00963 1.87640 A15 1.88524 -0.00015 -0.01682 0.04446 0.02723 1.91248 A16 1.92504 0.00080 0.00485 -0.01051 -0.00594 1.91911 A17 1.92530 0.00125 0.00512 0.02247 0.02664 1.95194 A18 1.95593 0.00367 0.03883 -0.08279 -0.04386 1.91206 A19 1.89807 -0.00043 -0.00276 0.00223 -0.00054 1.89753 A20 1.89567 -0.00071 -0.00537 0.00753 0.00215 1.89782 A21 1.89977 -0.00005 -0.00083 0.00250 0.00167 1.90144 A22 1.92534 0.00066 0.00523 -0.00872 -0.00349 1.92185 A23 1.92085 0.00001 0.00026 -0.00118 -0.00092 1.91993 A24 1.92358 0.00050 0.00325 -0.00203 0.00121 1.92479 A25 1.89964 -0.00016 -0.00101 0.00100 -0.00001 1.89963 A26 1.89709 -0.00050 -0.00382 0.00581 0.00199 1.89908 A27 1.89762 -0.00066 -0.00319 0.00085 -0.00234 1.89528 A28 1.92161 0.00021 0.00109 0.00030 0.00139 1.92300 A29 1.92208 0.00027 0.00161 -0.00263 -0.00102 1.92106 A30 1.92526 0.00081 0.00511 -0.00512 -0.00001 1.92524 A31 1.91111 -0.00082 -0.02882 0.07747 0.04865 1.95976 D1 1.04452 -0.00020 -0.00231 0.01619 0.01388 1.05840 D2 3.13737 -0.00036 -0.00401 0.02077 0.01677 -3.12905 D3 -1.05231 -0.00046 -0.00500 0.02323 0.01822 -1.03409 D4 -3.14149 0.00019 0.00075 0.01223 0.01297 -3.12853 D5 -1.04865 0.00003 -0.00094 0.01681 0.01585 -1.03280 D6 1.04486 -0.00007 -0.00194 0.01927 0.01731 1.06217 D7 -1.04409 0.00029 0.00409 -0.00552 -0.00140 -1.04548 D8 1.04876 0.00013 0.00240 -0.00094 0.00149 1.05025 D9 -3.14092 0.00003 0.00140 0.00152 0.00295 -3.13798 D10 -1.04409 0.00089 0.00382 -0.05128 -0.04735 -1.09144 D11 1.03781 -0.00146 -0.00991 -0.04644 -0.05632 0.98149 D12 -3.12586 0.00126 0.01772 -0.11654 -0.09905 3.05827 D13 -3.14044 0.00070 0.00164 -0.04291 -0.04112 3.10162 D14 -1.05854 -0.00165 -0.01209 -0.03807 -0.05009 -1.10863 D15 1.06097 0.00107 0.01554 -0.10816 -0.09282 0.96815 D16 1.04894 0.00080 0.00230 -0.04441 -0.04194 1.00700 D17 3.13084 -0.00155 -0.01142 -0.03957 -0.05091 3.07994 D18 -1.03283 0.00117 0.01620 -0.10967 -0.09364 -1.12647 D19 1.05028 0.00031 0.00374 -0.03876 -0.03503 1.01525 D20 -3.13712 0.00043 0.00526 -0.04356 -0.03830 3.10776 D21 -1.04248 0.00058 0.00554 -0.04012 -0.03458 -1.07705 D22 3.14139 -0.00016 0.00014 -0.03243 -0.03228 3.10911 D23 -1.04602 -0.00004 0.00167 -0.03722 -0.03555 -1.08157 D24 1.04863 0.00011 0.00194 -0.03378 -0.03183 1.01680 D25 -1.04974 -0.00022 -0.00248 -0.01872 -0.02120 -1.07094 D26 1.04604 -0.00010 -0.00095 -0.02351 -0.02447 1.02157 D27 3.14068 0.00005 -0.00068 -0.02007 -0.02075 3.11993 D28 1.04139 -0.00057 -0.00606 0.04775 0.04168 1.08306 D29 3.13442 -0.00070 -0.00759 0.05212 0.04452 -3.10425 D30 -1.05252 -0.00042 -0.00554 0.04985 0.04429 -1.00823 D31 -1.04573 0.00029 0.00195 0.02764 0.02960 -1.01613 D32 1.04730 0.00016 0.00043 0.03201 0.03244 1.07974 D33 -3.13964 0.00044 0.00248 0.02973 0.03221 -3.10742 D34 3.14080 -0.00015 -0.00050 0.02593 0.02543 -3.11695 D35 -1.04935 -0.00028 -0.00203 0.03030 0.02828 -1.02108 D36 1.04690 0.00001 0.00002 0.02802 0.02805 1.07495 D37 -2.23444 -0.00023 -0.00027 -0.04673 -0.04648 -2.28092 D38 1.99332 0.00300 0.02884 -0.11587 -0.08724 1.90608 D39 -0.15884 -0.00155 -0.00720 -0.05995 -0.06746 -0.22629 Item Value Threshold Converged? Maximum Force 0.093212 0.000015 NO RMS Force 0.010159 0.000010 NO Maximum Displacement 0.216820 0.000060 NO RMS Displacement 0.045170 0.000040 NO Predicted change in Energy=-3.144317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.474784 -0.435643 -0.219375 2 6 0 -0.047250 -0.965435 1.091969 3 1 0 -0.596361 -1.889201 0.906896 4 1 0 0.793115 -1.158810 1.758454 5 1 0 -0.710306 -0.221770 1.535541 6 6 0 -0.697736 -0.144514 -1.154562 7 1 0 -1.219166 -1.085101 -1.354768 8 1 0 -1.365942 0.550034 -0.638025 9 6 0 1.251431 0.833384 0.033618 10 1 0 2.062684 0.614503 0.727488 11 1 0 1.654108 1.191273 -0.912101 12 1 0 0.581706 1.578318 0.465566 13 6 0 1.391752 -1.460918 -0.846387 14 1 0 0.820031 -2.366787 -1.050204 15 1 0 1.792445 -1.053472 -1.772635 16 1 0 2.199774 -1.677861 -0.147767 17 8 0 -0.225055 0.446843 -2.327115 18 1 0 -0.688165 1.197907 -2.545323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507588 0.000000 3 H 2.128067 1.090467 0.000000 4 H 2.129815 1.089866 1.785851 0.000000 5 H 2.128359 1.090613 1.785638 1.785499 0.000000 6 C 1.527787 2.478698 2.702558 3.425944 2.691241 7 H 2.140182 2.715553 2.479836 3.707675 3.059111 8 H 2.129578 2.651127 2.988127 3.650313 2.397901 9 C 1.509177 2.458135 3.404324 2.674686 2.686547 10 H 2.126213 2.660991 3.656671 2.412330 3.006954 11 H 2.125448 3.400339 4.226426 3.660063 3.684846 12 H 2.129933 2.694188 3.688672 3.034489 2.460581 13 C 1.511675 2.464438 2.685149 2.689764 3.409944 14 H 2.130443 2.702752 2.462620 3.057530 3.691762 15 H 2.128510 3.405610 3.685746 3.671286 4.230782 16 H 2.126928 2.663384 2.995890 2.425239 3.663645 17 O 2.389796 3.703549 4.006719 4.506291 3.950015 18 H 3.070988 4.280270 4.632114 5.125504 4.320812 6 7 8 9 10 6 C 0.000000 7 H 1.093926 0.000000 8 H 1.093485 1.791349 0.000000 9 C 2.483407 3.422287 2.716990 0.000000 10 H 3.426096 4.242049 3.691105 1.089722 0.000000 11 H 2.715563 3.692361 3.099517 1.088402 1.785455 12 H 2.688854 3.694666 2.463456 1.090889 1.786292 13 C 2.488744 2.686369 3.419389 2.461285 2.689722 14 H 2.693139 2.427715 3.668271 3.406152 3.686796 15 H 2.721988 3.040627 3.719406 2.667484 3.017579 16 H 3.429337 3.673876 4.232990 2.690466 2.457600 17 O 1.395712 2.068953 2.040906 2.811136 3.820008 18 H 1.932978 2.628975 2.125301 3.247437 4.314953 11 12 13 14 15 11 H 0.000000 12 H 1.788244 0.000000 13 C 2.665945 3.407984 0.000000 14 H 3.657122 4.232991 1.090414 0.000000 15 H 2.408014 3.660840 1.088348 1.786698 0.000000 16 H 3.018922 3.687415 1.089970 1.786813 1.787728 17 O 2.467325 3.119321 2.906230 3.261782 2.574626 18 H 2.855468 3.289792 3.779125 4.149347 3.437903 16 17 18 16 H 0.000000 17 O 3.891494 0.000000 18 H 4.728479 0.908946 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.390667 -0.004210 -0.002296 2 6 0 1.570109 -0.795726 -0.507509 3 1 0 1.610445 -0.715795 -1.594294 4 1 0 2.483588 -0.393020 -0.070253 5 1 0 1.447036 -1.839485 -0.216209 6 6 0 -0.896966 -0.572961 -0.596143 7 1 0 -0.854288 -0.457356 -1.683106 8 1 0 -0.939086 -1.633978 -0.335034 9 6 0 0.341128 -0.096502 1.503242 10 1 0 1.279361 0.282237 1.907928 11 1 0 -0.491595 0.504860 1.863177 12 1 0 0.205455 -1.140300 1.789801 13 6 0 0.547904 1.444367 -0.404869 14 1 0 0.557866 1.508254 -1.493365 15 1 0 -0.288560 2.013018 -0.003041 16 1 0 1.488444 1.817522 0.000315 17 8 0 -1.996963 0.087359 -0.046601 18 1 0 -2.630681 -0.490430 0.254636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895198 2.6757380 2.6668542 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 285.0492220471 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966099 0.257559 -0.002474 0.017616 Ang= 29.92 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.388683212 A.U. after 14 cycles NFock= 14 Conv=0.59D-09 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004723634 0.000768417 0.001542329 2 6 -0.004556920 -0.000315457 -0.002268022 3 1 -0.000056930 -0.000372644 0.000304756 4 1 0.000264769 0.000014339 -0.000935086 5 1 0.000257662 0.000027763 0.000412887 6 6 -0.006384353 0.017378761 -0.011680612 7 1 0.003632566 -0.002796076 0.001984799 8 1 -0.000725871 -0.003965331 0.006593561 9 6 0.000829468 0.001686914 -0.001442767 10 1 -0.000370874 -0.000583261 0.000329560 11 1 -0.001005610 0.000057699 0.000051326 12 1 0.000058083 -0.000243325 0.000366737 13 6 -0.000484119 -0.000144179 -0.001685525 14 1 -0.000045124 -0.000038201 0.000237571 15 1 -0.000881333 0.000306399 -0.000823817 16 1 -0.000112173 0.000332450 0.000134373 17 8 0.040701668 -0.069830883 0.020525221 18 1 -0.035844542 0.057716615 -0.013647291 ------------------------------------------------------------------- Cartesian Forces: Max 0.069830883 RMS 0.015144622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069230436 RMS 0.007756599 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.23D-02 DEPred=-3.14D-02 R= 3.92D-01 Trust test= 3.92D-01 RLast= 5.01D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00245 0.00247 0.01288 Eigenvalues --- 0.04671 0.04730 0.04841 0.05216 0.05803 Eigenvalues --- 0.05824 0.05835 0.05846 0.05863 0.05872 Eigenvalues --- 0.06060 0.11141 0.13725 0.14369 0.14427 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.22814 0.31384 0.31414 0.31416 0.31428 Eigenvalues --- 0.34744 0.34780 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34803 0.38473 0.42486 RFO step: Lambda=-8.91036433D-03 EMin= 2.44984338D-03 Quartic linear search produced a step of -0.28362. Iteration 1 RMS(Cart)= 0.09679212 RMS(Int)= 0.00714444 Iteration 2 RMS(Cart)= 0.00776192 RMS(Int)= 0.00024986 Iteration 3 RMS(Cart)= 0.00006669 RMS(Int)= 0.00024353 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84893 -0.00052 0.00051 -0.00187 -0.00135 2.84758 R2 2.88710 -0.00366 -0.00776 0.00141 -0.00635 2.88075 R3 2.85193 0.00040 0.00007 0.00078 0.00084 2.85277 R4 2.85665 -0.00035 -0.00084 0.00035 -0.00049 2.85616 R5 2.06068 0.00029 0.00001 0.00061 0.00062 2.06130 R6 2.05955 -0.00037 -0.00002 -0.00080 -0.00082 2.05873 R7 2.06096 0.00003 -0.00008 0.00019 0.00010 2.06106 R8 2.06722 0.00031 -0.00075 0.00190 0.00115 2.06838 R9 2.06639 0.00104 -0.00127 0.00350 0.00223 2.06862 R10 2.63751 -0.00927 0.00970 -0.02775 -0.01804 2.61947 R11 2.05928 0.00005 0.00016 -0.00012 0.00004 2.05932 R12 2.05678 -0.00040 0.00028 -0.00138 -0.00110 2.05568 R13 2.06148 -0.00006 -0.00017 0.00014 -0.00004 2.06144 R14 2.06058 0.00001 -0.00002 0.00007 0.00005 2.06063 R15 2.05668 0.00049 0.00064 0.00013 0.00077 2.05745 R16 2.05974 -0.00006 0.00007 -0.00023 -0.00016 2.05958 R17 1.71766 0.06923 0.11568 0.01265 0.12833 1.84599 A1 1.91097 -0.00146 -0.00179 -0.00976 -0.01155 1.89942 A2 1.90485 0.00075 0.00238 0.00529 0.00766 1.91252 A3 1.90974 0.00125 0.00128 0.00521 0.00642 1.91615 A4 1.91487 0.00081 -0.00008 0.00463 0.00458 1.91945 A5 1.91865 -0.00128 -0.00328 -0.00656 -0.00983 1.90882 A6 1.90465 -0.00005 0.00150 0.00132 0.00281 1.90745 A7 1.90121 0.00068 0.00026 0.00323 0.00349 1.90470 A8 1.90422 -0.00153 -0.00202 -0.00524 -0.00725 1.89697 A9 1.90146 0.00061 0.00030 0.00320 0.00350 1.90496 A10 1.91958 0.00011 0.00018 -0.00115 -0.00096 1.91863 A11 1.91827 -0.00015 0.00074 0.00037 0.00109 1.91936 A12 1.91883 0.00028 0.00050 -0.00039 0.00012 1.91895 A13 1.89020 -0.00254 -0.00175 -0.03272 -0.03470 1.85550 A14 1.87640 -0.00211 0.00273 -0.02267 -0.01979 1.85660 A15 1.91248 -0.00876 -0.00772 -0.01974 -0.02744 1.88504 A16 1.91911 0.00062 0.00168 0.00031 0.00062 1.91973 A17 1.95194 0.00271 -0.00755 0.01909 0.01044 1.96238 A18 1.91206 0.00965 0.01244 0.05282 0.06493 1.97700 A19 1.89753 -0.00089 0.00015 -0.00497 -0.00482 1.89271 A20 1.89782 -0.00025 -0.00061 -0.00052 -0.00113 1.89669 A21 1.90144 -0.00006 -0.00047 -0.00035 -0.00083 1.90061 A22 1.92185 0.00087 0.00099 0.00463 0.00562 1.92747 A23 1.91993 0.00018 0.00026 -0.00156 -0.00131 1.91861 A24 1.92479 0.00011 -0.00034 0.00262 0.00228 1.92707 A25 1.89963 -0.00005 0.00000 -0.00122 -0.00122 1.89840 A26 1.89908 -0.00079 -0.00056 -0.00315 -0.00371 1.89536 A27 1.89528 -0.00026 0.00066 -0.00239 -0.00173 1.89355 A28 1.92300 0.00015 -0.00039 0.00047 0.00007 1.92307 A29 1.92106 0.00021 0.00029 0.00031 0.00060 1.92166 A30 1.92524 0.00072 0.00000 0.00580 0.00580 1.93105 A31 1.95976 -0.00459 -0.01380 -0.00591 -0.01971 1.94006 D1 1.05840 -0.00056 -0.00394 0.03047 0.02654 1.08494 D2 -3.12905 -0.00092 -0.00475 0.02788 0.02313 -3.10593 D3 -1.03409 -0.00113 -0.00517 0.02620 0.02103 -1.01306 D4 -3.12853 0.00000 -0.00368 0.03344 0.02974 -3.09878 D5 -1.03280 -0.00036 -0.00450 0.03085 0.02633 -1.00646 D6 1.06217 -0.00057 -0.00491 0.02917 0.02423 1.08640 D7 -1.04548 0.00114 0.00040 0.04133 0.04175 -1.00374 D8 1.05025 0.00077 -0.00042 0.03874 0.03834 1.08859 D9 -3.13798 0.00056 -0.00084 0.03706 0.03624 -3.10174 D10 -1.09144 0.00011 0.01343 -0.19851 -0.18506 -1.27650 D11 0.98149 -0.00169 0.01597 -0.22834 -0.21224 0.76924 D12 3.05827 0.00377 0.02809 -0.18920 -0.16135 2.89692 D13 3.10162 -0.00041 0.01166 -0.20183 -0.19011 2.91151 D14 -1.10863 -0.00221 0.01421 -0.23166 -0.21730 -1.32593 D15 0.96815 0.00326 0.02632 -0.19252 -0.16641 0.80174 D16 1.00700 -0.00006 0.01189 -0.20227 -0.19028 0.81672 D17 3.07994 -0.00185 0.01444 -0.23210 -0.21747 2.86247 D18 -1.12647 0.00361 0.02656 -0.19296 -0.16657 -1.29304 D19 1.01525 0.00088 0.00994 -0.09748 -0.08756 0.92769 D20 3.10776 0.00127 0.01086 -0.09511 -0.08426 3.02350 D21 -1.07705 0.00122 0.00981 -0.09245 -0.08267 -1.15972 D22 3.10911 0.00005 0.00916 -0.10336 -0.09420 3.01491 D23 -1.08157 0.00044 0.01008 -0.10099 -0.09090 -1.17247 D24 1.01680 0.00039 0.00903 -0.09833 -0.08930 0.92749 D25 -1.07094 -0.00105 0.00601 -0.10775 -0.10172 -1.17266 D26 1.02157 -0.00067 0.00694 -0.10538 -0.09842 0.92314 D27 3.11993 -0.00072 0.00588 -0.10272 -0.09682 3.02311 D28 1.08306 -0.00130 -0.01182 0.10052 0.08868 1.17174 D29 -3.10425 -0.00162 -0.01263 0.09850 0.08586 -3.01839 D30 -1.00823 -0.00137 -0.01256 0.10226 0.08968 -0.91855 D31 -1.01613 0.00050 -0.00839 0.11333 0.10495 -0.91118 D32 1.07974 0.00018 -0.00920 0.11132 0.10213 1.18187 D33 -3.10742 0.00043 -0.00914 0.11507 0.10595 -3.00147 D34 -3.11695 0.00033 -0.00721 0.11085 0.10364 -3.01331 D35 -1.02108 0.00001 -0.00802 0.10883 0.10082 -0.92026 D36 1.07495 0.00026 -0.00796 0.11259 0.10463 1.17958 D37 -2.28092 -0.00096 0.01318 -0.11288 -0.09968 -2.38060 D38 1.90608 0.00635 0.02474 -0.07089 -0.04524 1.86084 D39 -0.22629 -0.00299 0.01913 -0.12092 -0.10270 -0.32899 Item Value Threshold Converged? Maximum Force 0.069230 0.000015 NO RMS Force 0.007757 0.000010 NO Maximum Displacement 0.351413 0.000060 NO RMS Displacement 0.098558 0.000040 NO Predicted change in Energy=-4.794458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.485234 -0.436869 -0.225644 2 6 0 -0.049570 -0.931754 1.093349 3 1 0 -0.583078 -1.869657 0.933541 4 1 0 0.787800 -1.091771 1.771630 5 1 0 -0.726676 -0.184009 1.508032 6 6 0 -0.687377 -0.163346 -1.160548 7 1 0 -1.070922 -1.141612 -1.466981 8 1 0 -1.439859 0.364075 -0.565662 9 6 0 1.277076 0.829730 -0.007301 10 1 0 2.026590 0.639713 0.760593 11 1 0 1.755094 1.107483 -0.944159 12 1 0 0.598823 1.618049 0.322129 13 6 0 1.382106 -1.486655 -0.840417 14 1 0 0.774924 -2.349807 -1.114929 15 1 0 1.855710 -1.063923 -1.724943 16 1 0 2.131902 -1.775094 -0.103902 17 8 0 -0.216840 0.579690 -2.231968 18 1 0 -0.829086 1.308512 -2.451550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506873 0.000000 3 H 2.130230 1.090794 0.000000 4 H 2.123569 1.089430 1.785163 0.000000 5 H 2.130327 1.090668 1.786636 1.785260 0.000000 6 C 1.524427 2.465218 2.703254 3.411127 2.668949 7 H 2.111682 2.764505 2.555493 3.734425 3.144234 8 H 2.112606 2.522775 2.823338 3.541876 2.260361 9 C 1.509623 2.464598 3.410579 2.663861 2.709045 10 H 2.123081 2.625009 3.624529 2.356869 2.969454 11 H 2.124578 3.400990 4.225656 3.626001 3.720265 12 H 2.129706 2.741658 3.732935 3.078943 2.531941 13 C 1.511415 2.469222 2.674988 2.707752 3.414536 14 H 2.129338 2.750847 2.504185 3.148816 3.718253 15 H 2.125864 3.404457 3.696543 3.656121 4.230259 16 H 2.125367 2.627442 2.907980 2.406483 3.647102 17 O 2.356191 3.656525 4.019189 4.453300 3.851074 18 H 3.119047 4.265296 4.649744 5.119661 4.232777 6 7 8 9 10 6 C 0.000000 7 H 1.094537 0.000000 8 H 1.094665 1.793205 0.000000 9 C 2.485006 3.395578 2.812532 0.000000 10 H 3.420717 4.210675 3.721720 1.089743 0.000000 11 H 2.761792 3.649402 3.302066 1.087819 1.788491 12 H 2.650662 3.688454 2.552812 1.090870 1.785472 13 C 2.477173 2.555187 3.385879 2.463890 2.738619 14 H 2.630782 2.234015 3.545717 3.404182 3.744527 15 H 2.756242 2.939005 3.774107 2.621266 3.018189 16 H 3.415050 3.537989 4.188883 2.743204 2.567048 17 O 1.386163 2.068222 2.078182 2.691366 3.740589 18 H 1.962940 2.651597 2.195810 3.261825 4.349718 11 12 13 14 15 11 H 0.000000 12 H 1.789168 0.000000 13 C 2.622868 3.406498 0.000000 14 H 3.597603 4.223746 1.090440 0.000000 15 H 2.309708 3.600450 1.088756 1.787096 0.000000 16 H 3.026098 3.747700 1.089883 1.787138 1.791596 17 O 2.413616 2.875223 2.960207 3.288362 2.693326 18 H 2.998438 3.134969 3.911276 4.212209 3.655754 16 17 18 16 H 0.000000 17 O 3.948451 0.000000 18 H 4.877246 0.976853 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.387564 -0.001478 0.003406 2 6 0 1.539777 -0.950498 -0.202589 3 1 0 1.668652 -1.129790 -1.270801 4 1 0 2.441622 -0.499313 0.209679 5 1 0 1.325866 -1.889371 0.309579 6 6 0 -0.885652 -0.651066 -0.526531 7 1 0 -0.812369 -0.625490 -1.618312 8 1 0 -0.872757 -1.687585 -0.174744 9 6 0 0.238248 0.301105 1.474837 10 1 0 1.200377 0.642531 1.855988 11 1 0 -0.515160 1.076333 1.596280 12 1 0 -0.065402 -0.609169 1.993677 13 6 0 0.643800 1.285010 -0.747371 14 1 0 0.619807 1.077442 -1.817604 15 1 0 -0.134149 2.000436 -0.485934 16 1 0 1.625170 1.662813 -0.460974 17 8 0 -1.966739 0.075058 -0.051723 18 1 0 -2.677733 -0.516262 0.263032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732483 2.7117180 2.7035211 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 285.5634753362 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= 4.52D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991974 0.123865 0.020228 0.015364 Ang= 14.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.390784330 A.U. after 13 cycles NFock= 13 Conv=0.29D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004346361 -0.000735704 0.003171697 2 6 -0.001643349 -0.001339203 -0.001226799 3 1 -0.000262545 -0.000066244 -0.000027916 4 1 -0.000071693 -0.000700383 -0.000045608 5 1 0.000737114 0.000151152 0.000304601 6 6 -0.004015613 0.007652553 -0.003286737 7 1 -0.000315411 -0.000688721 0.000629065 8 1 -0.000316860 -0.000191232 -0.000200912 9 6 0.000847014 0.001014776 0.000581130 10 1 0.000003622 -0.000742769 0.000115433 11 1 -0.001371637 0.001199472 0.000949144 12 1 0.000435791 -0.000099053 0.000254661 13 6 0.000380532 0.000338264 0.000485153 14 1 0.000624729 -0.000365340 0.000869026 15 1 -0.000590321 -0.000472469 -0.000809286 16 1 0.000962288 0.000414569 -0.000696941 17 8 -0.006386019 0.002277231 -0.004371640 18 1 0.006635996 -0.007646899 0.003305927 ------------------------------------------------------------------- Cartesian Forces: Max 0.007652553 RMS 0.002409842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010607535 RMS 0.001557549 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.10D-03 DEPred=-4.79D-03 R= 4.38D-01 Trust test= 4.38D-01 RLast= 7.40D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00245 0.00245 0.00283 0.01206 Eigenvalues --- 0.04713 0.04744 0.04797 0.05375 0.05788 Eigenvalues --- 0.05840 0.05849 0.05876 0.05889 0.05894 Eigenvalues --- 0.06301 0.10544 0.13566 0.14295 0.14477 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16637 Eigenvalues --- 0.22773 0.31268 0.31412 0.31416 0.31424 Eigenvalues --- 0.34754 0.34772 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34797 0.40053 0.58356 RFO step: Lambda=-4.68171093D-03 EMin= 2.42057144D-03 Quartic linear search produced a step of -0.36344. Iteration 1 RMS(Cart)= 0.11005332 RMS(Int)= 0.01917570 Iteration 2 RMS(Cart)= 0.02935830 RMS(Int)= 0.00063692 Iteration 3 RMS(Cart)= 0.00083054 RMS(Int)= 0.00011448 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00011448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84758 0.00021 0.00049 0.00001 0.00050 2.84808 R2 2.88075 0.00604 0.00231 0.01165 0.01396 2.89471 R3 2.85277 0.00138 -0.00031 0.00377 0.00346 2.85624 R4 2.85616 0.00094 0.00018 0.00199 0.00217 2.85833 R5 2.06130 0.00019 -0.00022 0.00066 0.00044 2.06174 R6 2.05873 0.00002 0.00030 -0.00026 0.00004 2.05877 R7 2.06106 -0.00024 -0.00004 -0.00051 -0.00054 2.06052 R8 2.06838 0.00055 -0.00042 0.00142 0.00100 2.06938 R9 2.06862 0.00002 -0.00081 0.00097 0.00015 2.06877 R10 2.61947 -0.00197 0.00656 -0.00984 -0.00328 2.61619 R11 2.05932 0.00021 -0.00001 0.00052 0.00050 2.05982 R12 2.05568 -0.00111 0.00040 -0.00276 -0.00236 2.05332 R13 2.06144 -0.00027 0.00001 -0.00064 -0.00063 2.06082 R14 2.06063 -0.00028 -0.00002 -0.00061 -0.00063 2.06000 R15 2.05745 0.00022 -0.00028 0.00091 0.00063 2.05808 R16 2.05958 0.00008 0.00006 0.00013 0.00019 2.05977 R17 1.84599 -0.01061 -0.04664 0.03997 -0.00667 1.83932 A1 1.89942 -0.00035 0.00420 -0.00960 -0.00543 1.89399 A2 1.91252 -0.00012 -0.00278 0.00480 0.00204 1.91456 A3 1.91615 -0.00002 -0.00233 -0.00042 -0.00274 1.91341 A4 1.91945 0.00067 -0.00166 0.00834 0.00668 1.92613 A5 1.90882 -0.00028 0.00357 -0.00790 -0.00436 1.90445 A6 1.90745 0.00008 -0.00102 0.00471 0.00371 1.91116 A7 1.90470 0.00000 -0.00127 0.00155 0.00029 1.90499 A8 1.89697 0.00025 0.00263 -0.00260 0.00003 1.89700 A9 1.90496 0.00006 -0.00127 0.00226 0.00099 1.90595 A10 1.91863 -0.00026 0.00035 -0.00275 -0.00240 1.91623 A11 1.91936 0.00013 -0.00040 0.00241 0.00202 1.92138 A12 1.91895 -0.00016 -0.00004 -0.00089 -0.00093 1.91802 A13 1.85550 -0.00088 0.01261 -0.02847 -0.01584 1.83967 A14 1.85660 0.00032 0.00719 0.00222 0.00915 1.86576 A15 1.88504 0.00070 0.00997 -0.00848 0.00128 1.88632 A16 1.91973 -0.00018 -0.00023 -0.00264 -0.00226 1.91747 A17 1.96238 -0.00150 -0.00379 -0.01716 -0.02059 1.94179 A18 1.97700 0.00151 -0.02360 0.05025 0.02663 2.00363 A19 1.89271 -0.00122 0.00175 -0.00730 -0.00555 1.88716 A20 1.89669 0.00141 0.00041 0.00740 0.00781 1.90450 A21 1.90061 0.00022 0.00030 -0.00066 -0.00036 1.90025 A22 1.92747 0.00033 -0.00204 0.00664 0.00461 1.93207 A23 1.91861 0.00017 0.00048 -0.00172 -0.00125 1.91736 A24 1.92707 -0.00091 -0.00083 -0.00440 -0.00523 1.92184 A25 1.89840 0.00040 0.00044 0.00144 0.00188 1.90028 A26 1.89536 0.00014 0.00135 -0.00111 0.00024 1.89560 A27 1.89355 0.00074 0.00063 0.00326 0.00389 1.89744 A28 1.92307 -0.00033 -0.00002 -0.00227 -0.00229 1.92078 A29 1.92166 -0.00046 -0.00022 -0.00133 -0.00156 1.92010 A30 1.93105 -0.00044 -0.00211 0.00014 -0.00197 1.92907 A31 1.94006 -0.00114 0.00716 -0.01325 -0.00609 1.93397 D1 1.08494 -0.00060 -0.00964 -0.04876 -0.05840 1.02654 D2 -3.10593 -0.00077 -0.00841 -0.05272 -0.06112 3.11614 D3 -1.01306 -0.00079 -0.00764 -0.05400 -0.06164 -1.07470 D4 -3.09878 -0.00006 -0.01081 -0.04155 -0.05235 3.13205 D5 -1.00646 -0.00023 -0.00957 -0.04551 -0.05507 -1.06153 D6 1.08640 -0.00025 -0.00881 -0.04679 -0.05559 1.03081 D7 -1.00374 -0.00004 -0.01517 -0.03303 -0.04822 -1.05195 D8 1.08859 -0.00021 -0.01393 -0.03699 -0.05094 1.03765 D9 -3.10174 -0.00023 -0.01317 -0.03828 -0.05146 3.12999 D10 -1.27650 0.00112 0.06726 0.18006 0.24733 -1.02918 D11 0.76924 0.00064 0.07714 0.16440 0.24145 1.01069 D12 2.89692 0.00300 0.05864 0.22061 0.27934 -3.10693 D13 2.91151 0.00106 0.06909 0.17506 0.24417 -3.12751 D14 -1.32593 0.00059 0.07897 0.15941 0.23829 -1.08764 D15 0.80174 0.00295 0.06048 0.21561 0.27618 1.07792 D16 0.81672 0.00072 0.06916 0.16906 0.23822 1.05494 D17 2.86247 0.00025 0.07904 0.15340 0.23234 3.09481 D18 -1.29304 0.00260 0.06054 0.20961 0.27023 -1.02282 D19 0.92769 0.00014 0.03182 0.05738 0.08921 1.01690 D20 3.02350 0.00066 0.03062 0.06542 0.09605 3.11955 D21 -1.15972 0.00053 0.03004 0.06409 0.09414 -1.06558 D22 3.01491 0.00006 0.03424 0.05369 0.08792 3.10283 D23 -1.17247 0.00057 0.03304 0.06173 0.09476 -1.07771 D24 0.92749 0.00044 0.03246 0.06040 0.09285 1.02035 D25 -1.17266 0.00019 0.03697 0.05204 0.08902 -1.08365 D26 0.92314 0.00070 0.03577 0.06008 0.09585 1.01900 D27 3.02311 0.00057 0.03519 0.05875 0.09395 3.11705 D28 1.17174 -0.00080 -0.03223 -0.09827 -0.13049 1.04125 D29 -3.01839 -0.00088 -0.03120 -0.10083 -0.13202 3.13278 D30 -0.91855 -0.00090 -0.03259 -0.09940 -0.13199 -1.05053 D31 -0.91118 -0.00020 -0.03814 -0.08145 -0.11960 -1.03078 D32 1.18187 -0.00028 -0.03712 -0.08400 -0.12113 1.06074 D33 -3.00147 -0.00030 -0.03851 -0.08258 -0.12110 -3.12257 D34 -3.01331 -0.00090 -0.03767 -0.08971 -0.12737 -3.14069 D35 -0.92026 -0.00099 -0.03664 -0.09227 -0.12891 -1.04916 D36 1.17958 -0.00101 -0.03803 -0.09084 -0.12887 1.05071 D37 -2.38060 -0.00066 0.03623 -0.00429 0.03184 -2.34877 D38 1.86084 0.00084 0.01644 0.04579 0.06181 1.92265 D39 -0.32899 0.00108 0.03732 0.02261 0.06046 -0.26853 Item Value Threshold Converged? Maximum Force 0.010608 0.000015 NO RMS Force 0.001558 0.000010 NO Maximum Displacement 0.447994 0.000060 NO RMS Displacement 0.133178 0.000040 NO Predicted change in Energy=-3.673685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.479901 -0.416530 -0.211614 2 6 0 -0.057529 -0.970452 1.082917 3 1 0 -0.628085 -1.876825 0.874851 4 1 0 0.781336 -1.204710 1.737392 5 1 0 -0.698342 -0.224349 1.553681 6 6 0 -0.700659 -0.122827 -1.142458 7 1 0 -1.214058 -1.081311 -1.272459 8 1 0 -1.353745 0.580548 -0.615947 9 6 0 1.261829 0.847899 0.060982 10 1 0 2.066230 0.606062 0.755660 11 1 0 1.663476 1.226708 -0.874867 12 1 0 0.594959 1.585507 0.508743 13 6 0 1.383773 -1.438183 -0.865136 14 1 0 0.809932 -2.344763 -1.057892 15 1 0 1.755081 -1.025012 -1.801904 16 1 0 2.210637 -1.656684 -0.189400 17 8 0 -0.194779 0.342622 -2.344158 18 1 0 -0.688109 1.125054 -2.647123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507140 0.000000 3 H 2.130846 1.091026 0.000000 4 H 2.123845 1.089453 1.783867 0.000000 5 H 2.131070 1.090380 1.787854 1.784462 0.000000 6 C 1.531814 2.466654 2.674195 3.414721 2.698051 7 H 2.106377 2.626337 2.363715 3.613312 2.997901 8 H 2.126007 2.640438 2.964413 3.644711 2.405140 9 C 1.511457 2.468088 3.414423 2.693405 2.687032 10 H 2.120790 2.665116 3.665824 2.427683 2.994875 11 H 2.130958 3.409148 4.236117 3.676121 3.685322 12 H 2.130799 2.699693 3.690206 3.054443 2.457662 13 C 1.512565 2.468002 2.695837 2.681528 3.414568 14 H 2.131476 2.687803 2.454049 3.018965 3.686646 15 H 2.127289 3.407451 3.683760 3.675199 4.233237 16 H 2.129301 2.689662 3.039644 2.441252 3.681314 17 O 2.362043 3.672580 3.933919 4.472816 3.970917 18 H 3.110054 4.324578 4.628087 5.177938 4.412228 6 7 8 9 10 6 C 0.000000 7 H 1.095067 0.000000 8 H 1.094747 1.792288 0.000000 9 C 2.498388 3.410269 2.714947 0.000000 10 H 3.433629 4.209606 3.684859 1.090010 0.000000 11 H 2.735322 3.710153 3.096479 1.086568 1.790539 12 H 2.706197 3.682003 2.464208 1.090537 1.784633 13 C 2.480308 2.653676 3.410480 2.469563 2.696603 14 H 2.688128 2.395597 3.665277 3.413090 3.684375 15 H 2.698049 3.016500 3.694471 2.687274 3.049320 16 H 3.425884 3.637665 4.229889 2.689956 2.456423 17 O 1.384427 2.053060 2.094402 2.856871 3.845833 18 H 1.954835 2.652239 2.205728 3.348569 4.408477 11 12 13 14 15 11 H 0.000000 12 H 1.784612 0.000000 13 C 2.679548 3.413572 0.000000 14 H 3.676607 4.236458 1.090108 0.000000 15 H 2.436808 3.674205 1.089089 1.785666 0.000000 16 H 3.013835 3.689122 1.089984 1.785974 1.790728 17 O 2.528544 3.210529 2.801893 3.144195 2.442626 18 H 2.946384 3.437699 3.746780 4.099928 3.362493 16 17 18 16 H 0.000000 17 O 3.798188 0.000000 18 H 4.709692 0.973325 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.388566 0.002442 0.006699 2 6 0 1.571255 -0.929780 -0.053958 3 1 0 1.536752 -1.491289 -0.988761 4 1 0 2.484894 -0.337771 -0.012745 5 1 0 1.533257 -1.613050 0.794939 6 6 0 -0.893178 -0.830955 -0.088362 7 1 0 -0.822980 -1.364832 -1.041892 8 1 0 -0.870324 -1.545606 0.740627 9 6 0 0.416852 0.777477 1.304012 10 1 0 1.358506 1.324398 1.351839 11 1 0 -0.426573 1.462084 1.328054 12 1 0 0.353680 0.075245 2.135968 13 6 0 0.440601 0.965795 -1.158245 14 1 0 0.418758 0.396731 -2.087773 15 1 0 -0.424853 1.624649 -1.103325 16 1 0 1.363927 1.541580 -1.094958 17 8 0 -1.971732 0.036937 -0.077284 18 1 0 -2.664330 -0.279954 0.528726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567623 2.7022287 2.6969100 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 285.2009353201 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983348 0.175189 -0.044632 -0.018553 Ang= 20.94 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.393637638 A.U. after 13 cycles NFock= 13 Conv=0.25D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001733470 0.000378685 0.002141157 2 6 -0.000761366 -0.000064393 -0.001082049 3 1 0.000218510 0.000218548 -0.000005272 4 1 0.000103348 -0.000051679 0.000173940 5 1 0.000008018 0.000220882 0.000164679 6 6 0.000439102 -0.001665048 -0.003374032 7 1 -0.000549457 -0.000668456 0.001191590 8 1 0.000824026 0.000648979 -0.000361525 9 6 -0.001304119 -0.001351745 0.000968899 10 1 0.000403790 0.000548524 -0.000469959 11 1 -0.000054103 -0.000488778 -0.001408663 12 1 -0.000320404 -0.000176092 0.000519286 13 6 0.000595196 0.000885153 -0.001060362 14 1 -0.000384016 -0.000117769 0.000249504 15 1 -0.000618014 -0.000181448 0.000241257 16 1 -0.000153431 0.000479320 0.000335758 17 8 -0.004621102 0.006142557 -0.000650456 18 1 0.004440554 -0.004757239 0.002426250 ------------------------------------------------------------------- Cartesian Forces: Max 0.006142557 RMS 0.001645997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006830416 RMS 0.000943993 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.85D-03 DEPred=-3.67D-03 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-01 DXNew= 8.4853D-01 2.7400D+00 Trust test= 7.77D-01 RLast= 9.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00245 0.00451 0.01157 Eigenvalues --- 0.04677 0.04710 0.04898 0.05756 0.05798 Eigenvalues --- 0.05842 0.05846 0.05864 0.05880 0.06014 Eigenvalues --- 0.06375 0.10009 0.13578 0.14307 0.14490 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16384 0.16704 Eigenvalues --- 0.22413 0.30737 0.31416 0.31423 0.31710 Eigenvalues --- 0.34714 0.34776 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34791 Eigenvalues --- 0.34896 0.38727 0.57884 RFO step: Lambda=-6.65125643D-04 EMin= 2.29875953D-03 Quartic linear search produced a step of 0.05505. Iteration 1 RMS(Cart)= 0.03931282 RMS(Int)= 0.00119291 Iteration 2 RMS(Cart)= 0.00121670 RMS(Int)= 0.00003075 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84808 -0.00061 0.00003 -0.00182 -0.00179 2.84629 R2 2.89471 0.00000 0.00077 -0.00210 -0.00133 2.89338 R3 2.85624 -0.00196 0.00019 -0.00618 -0.00598 2.85025 R4 2.85833 -0.00095 0.00012 -0.00314 -0.00302 2.85531 R5 2.06174 -0.00029 0.00002 -0.00084 -0.00082 2.06092 R6 2.05877 0.00019 0.00000 0.00053 0.00054 2.05930 R7 2.06052 0.00022 -0.00003 0.00063 0.00060 2.06112 R8 2.06938 0.00070 0.00006 0.00162 0.00167 2.07105 R9 2.06877 -0.00025 0.00001 -0.00071 -0.00070 2.06807 R10 2.61619 -0.00114 -0.00018 -0.00147 -0.00165 2.61454 R11 2.05982 -0.00012 0.00003 -0.00037 -0.00034 2.05948 R12 2.05332 0.00102 -0.00013 0.00308 0.00295 2.05627 R13 2.06082 0.00029 -0.00003 0.00083 0.00079 2.06161 R14 2.06000 0.00026 -0.00003 0.00075 0.00072 2.06072 R15 2.05808 -0.00049 0.00003 -0.00131 -0.00128 2.05680 R16 2.05977 0.00000 0.00001 -0.00002 -0.00001 2.05976 R17 1.83932 -0.00683 -0.00037 -0.01053 -0.01090 1.82842 A1 1.89399 0.00018 -0.00030 0.00185 0.00158 1.89557 A2 1.91456 0.00044 0.00011 0.00673 0.00683 1.92139 A3 1.91341 0.00006 -0.00015 0.00645 0.00629 1.91970 A4 1.92613 -0.00077 0.00037 -0.01147 -0.01111 1.91502 A5 1.90445 0.00002 -0.00024 -0.00355 -0.00382 1.90064 A6 1.91116 0.00006 0.00020 0.00004 0.00017 1.91133 A7 1.90499 -0.00010 0.00002 -0.00038 -0.00036 1.90462 A8 1.89700 0.00010 0.00000 0.00011 0.00012 1.89712 A9 1.90595 -0.00002 0.00005 -0.00009 -0.00003 1.90592 A10 1.91623 -0.00002 -0.00013 -0.00003 -0.00017 1.91606 A11 1.92138 0.00011 0.00011 0.00110 0.00121 1.92259 A12 1.91802 -0.00008 -0.00005 -0.00072 -0.00077 1.91725 A13 1.83967 0.00026 -0.00087 0.00626 0.00538 1.84504 A14 1.86576 -0.00045 0.00050 -0.01006 -0.00968 1.85607 A15 1.88632 -0.00108 0.00007 -0.00619 -0.00622 1.88009 A16 1.91747 0.00010 -0.00012 0.00392 0.00384 1.92131 A17 1.94179 0.00155 -0.00113 0.01892 0.01779 1.95957 A18 2.00363 -0.00044 0.00147 -0.01277 -0.01144 1.99218 A19 1.88716 0.00130 -0.00031 0.00892 0.00862 1.89578 A20 1.90450 -0.00177 0.00043 -0.01221 -0.01178 1.89272 A21 1.90025 -0.00033 -0.00002 -0.00139 -0.00143 1.89882 A22 1.93207 0.00006 0.00025 -0.00120 -0.00093 1.93115 A23 1.91736 -0.00016 -0.00007 0.00169 0.00160 1.91896 A24 1.92184 0.00087 -0.00029 0.00415 0.00384 1.92567 A25 1.90028 -0.00040 0.00010 -0.00294 -0.00284 1.89745 A26 1.89560 -0.00008 0.00001 -0.00021 -0.00019 1.89541 A27 1.89744 -0.00074 0.00021 -0.00446 -0.00425 1.89319 A28 1.92078 0.00021 -0.00013 0.00113 0.00101 1.92178 A29 1.92010 0.00048 -0.00009 0.00244 0.00235 1.92245 A30 1.92907 0.00050 -0.00011 0.00381 0.00370 1.93277 A31 1.93397 0.00068 -0.00033 0.00425 0.00392 1.93789 D1 1.02654 0.00025 -0.00321 -0.00131 -0.00453 1.02201 D2 3.11614 0.00024 -0.00336 -0.00151 -0.00487 3.11127 D3 -1.07470 0.00019 -0.00339 -0.00237 -0.00576 -1.08046 D4 3.13205 -0.00031 -0.00288 -0.01013 -0.01302 3.11903 D5 -1.06153 -0.00033 -0.00303 -0.01033 -0.01337 -1.07490 D6 1.03081 -0.00037 -0.00306 -0.01119 -0.01425 1.01656 D7 -1.05195 0.00008 -0.00265 -0.00187 -0.00452 -1.05647 D8 1.03765 0.00006 -0.00280 -0.00207 -0.00487 1.03278 D9 3.12999 0.00002 -0.00283 -0.00293 -0.00575 3.12424 D10 -1.02918 0.00047 0.01362 0.01169 0.02532 -1.00386 D11 1.01069 0.00051 0.01329 0.01452 0.02777 1.03846 D12 -3.10693 -0.00093 0.01538 -0.01054 0.00488 -3.10206 D13 -3.12751 0.00028 0.01344 0.00921 0.02267 -3.10483 D14 -1.08764 0.00032 0.01312 0.01204 0.02513 -1.06251 D15 1.07792 -0.00112 0.01520 -0.01301 0.00223 1.08015 D16 1.05494 0.00066 0.01311 0.01851 0.03162 1.08656 D17 3.09481 0.00070 0.01279 0.02133 0.03407 3.12888 D18 -1.02282 -0.00074 0.01488 -0.00372 0.01118 -1.01164 D19 1.01690 0.00050 0.00491 0.07342 0.07835 1.09525 D20 3.11955 0.00032 0.00529 0.07014 0.07542 -3.08821 D21 -1.06558 0.00013 0.00518 0.06705 0.07225 -0.99333 D22 3.10283 0.00053 0.00484 0.07281 0.07765 -3.10270 D23 -1.07771 0.00035 0.00522 0.06953 0.07472 -1.00299 D24 1.02035 0.00016 0.00511 0.06644 0.07155 1.09190 D25 -1.08365 0.00012 0.00490 0.06128 0.06620 -1.01745 D26 1.01900 -0.00006 0.00528 0.05800 0.06327 1.08227 D27 3.11705 -0.00025 0.00517 0.05492 0.06010 -3.10604 D28 1.04125 -0.00030 -0.00718 -0.05465 -0.06184 0.97942 D29 3.13278 -0.00032 -0.00727 -0.05512 -0.06239 3.07038 D30 -1.05053 -0.00021 -0.00727 -0.05326 -0.06053 -1.11106 D31 -1.03078 -0.00057 -0.00658 -0.05860 -0.06519 -1.09597 D32 1.06074 -0.00059 -0.00667 -0.05907 -0.06574 0.99500 D33 -3.12257 -0.00048 -0.00667 -0.05721 -0.06388 3.09674 D34 -3.14069 0.00032 -0.00701 -0.04235 -0.04936 3.09314 D35 -1.04916 0.00029 -0.00710 -0.04282 -0.04991 -1.09908 D36 1.05071 0.00041 -0.00709 -0.04096 -0.04805 1.00266 D37 -2.34877 0.00141 0.00175 0.07574 0.07745 -2.27132 D38 1.92265 0.00088 0.00340 0.06152 0.06489 1.98754 D39 -0.26853 -0.00021 0.00333 0.05049 0.05390 -0.21463 Item Value Threshold Converged? Maximum Force 0.006830 0.000015 NO RMS Force 0.000944 0.000010 NO Maximum Displacement 0.154213 0.000060 NO RMS Displacement 0.039428 0.000040 NO Predicted change in Energy=-3.745490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.476596 -0.422912 -0.207945 2 6 0 -0.068299 -0.975910 1.082754 3 1 0 -0.641399 -1.879247 0.870782 4 1 0 0.766937 -1.214909 1.740619 5 1 0 -0.707202 -0.227054 1.552480 6 6 0 -0.696263 -0.128579 -1.147132 7 1 0 -1.229246 -1.079126 -1.263308 8 1 0 -1.330851 0.597222 -0.629282 9 6 0 1.247578 0.846128 0.056743 10 1 0 2.099586 0.609235 0.693682 11 1 0 1.581870 1.251000 -0.896335 12 1 0 0.591785 1.557001 0.561500 13 6 0 1.384695 -1.437926 -0.862253 14 1 0 0.828934 -2.365624 -1.002488 15 1 0 1.707091 -1.045647 -1.824969 16 1 0 2.240229 -1.607936 -0.208643 17 8 0 -0.173212 0.329025 -2.343476 18 1 0 -0.606982 1.148010 -2.621462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506194 0.000000 3 H 2.129431 1.090593 0.000000 4 H 2.123313 1.089737 1.783640 0.000000 5 H 2.130454 1.090700 1.788515 1.784472 0.000000 6 C 1.531111 2.466718 2.672045 3.414699 2.701430 7 H 2.110522 2.619630 2.353742 3.609261 2.987846 8 H 2.117797 2.645723 2.976312 3.647049 2.414220 9 C 1.508289 2.470638 3.414464 2.704501 2.685165 10 H 2.124231 2.713630 3.706333 2.489886 3.052044 11 H 2.120730 3.405728 4.226591 3.701128 3.663494 12 H 2.127292 2.668906 3.663905 3.017364 2.419145 13 C 1.510965 2.471377 2.702449 2.684456 3.416604 14 H 2.128279 2.661684 2.430552 2.975336 3.668931 15 H 2.125249 3.407598 3.671153 3.691335 4.231556 16 H 2.124779 2.719644 3.089102 2.474810 3.700776 17 O 2.355451 3.667821 3.927737 4.466256 3.971504 18 H 3.076849 4.303770 4.621822 5.147697 4.395752 6 7 8 9 10 6 C 0.000000 7 H 1.095951 0.000000 8 H 1.094376 1.795120 0.000000 9 C 2.485536 3.403498 2.679717 0.000000 10 H 3.427789 4.214439 3.676721 1.089829 0.000000 11 H 2.675076 3.669678 2.997113 1.088132 1.791102 12 H 2.723908 3.687174 2.456760 1.090956 1.785832 13 C 2.475062 2.668758 3.401513 2.465818 2.668871 14 H 2.711368 2.441149 3.685432 3.407724 3.652579 15 H 2.660186 2.989759 3.654830 2.707546 3.039126 16 H 3.419393 3.664590 4.218089 2.660492 2.397878 17 O 1.383555 2.065154 2.085790 2.836740 3.803742 18 H 1.952255 2.681778 2.190008 3.271591 4.313463 11 12 13 14 15 11 H 0.000000 12 H 1.788627 0.000000 13 C 2.696361 3.409599 0.000000 14 H 3.695694 4.229573 1.090486 0.000000 15 H 2.480450 3.703096 1.088413 1.786050 0.000000 16 H 3.013283 3.650660 1.089977 1.787746 1.792460 17 O 2.454500 3.245310 2.782662 3.172330 2.386234 18 H 2.788860 3.425721 3.707918 4.126567 3.286559 16 17 18 16 H 0.000000 17 O 3.759525 0.000000 18 H 4.639348 0.967559 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.391567 0.000175 0.008107 2 6 0 1.585915 -0.719033 -0.561886 3 1 0 1.558990 -0.649794 -1.649945 4 1 0 2.491829 -0.245311 -0.184485 5 1 0 1.557363 -1.764090 -0.250972 6 6 0 -0.879507 -0.639175 -0.557496 7 1 0 -0.792966 -0.558172 -1.647017 8 1 0 -0.855742 -1.690872 -0.255792 9 6 0 0.390328 -0.109225 1.512423 10 1 0 1.281558 0.385491 1.898029 11 1 0 -0.509473 0.370857 1.891778 12 1 0 0.401810 -1.164719 1.788076 13 6 0 0.426385 1.456812 -0.391910 14 1 0 0.476936 1.519919 -1.479395 15 1 0 -0.480840 1.937717 -0.030918 16 1 0 1.309557 1.915908 0.052261 17 8 0 -1.961850 0.066978 -0.063427 18 1 0 -2.623914 -0.530263 0.312264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5691340 2.7177081 2.7138120 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 285.7296546536 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954079 -0.299449 0.004296 -0.006662 Ang= -34.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.393940192 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001088804 -0.000395596 0.002357318 2 6 0.000378812 0.000164206 -0.000578732 3 1 0.000081111 -0.000024153 0.000014651 4 1 0.000050077 -0.000020011 0.000193926 5 1 0.000039256 0.000003159 -0.000008716 6 6 0.000676886 0.001884159 -0.001537946 7 1 0.000518322 0.000209795 -0.000587207 8 1 -0.000615915 -0.000312933 -0.000286391 9 6 -0.000519245 -0.000224599 0.000275338 10 1 0.000030700 0.000239898 -0.000068102 11 1 0.000378476 -0.000310160 0.000013660 12 1 0.000078072 -0.000005060 0.000163067 13 6 0.000325612 -0.000377033 0.000184624 14 1 0.000000574 -0.000064233 0.000003121 15 1 0.000021431 0.000091676 0.000217006 16 1 -0.000103292 -0.000203828 -0.000033598 17 8 -0.003598725 0.000097212 -0.000966694 18 1 0.001169044 -0.000752500 0.000644676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598725 RMS 0.000774770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003689638 RMS 0.000642097 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 2 3 5 6 DE= -3.03D-04 DEPred=-3.75D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.4270D+00 9.3469D-01 Trust test= 8.08D-01 RLast= 3.12D-01 DXMaxT set to 9.35D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00242 0.00245 0.00270 0.00460 0.01003 Eigenvalues --- 0.04615 0.04789 0.04923 0.05750 0.05834 Eigenvalues --- 0.05849 0.05868 0.05878 0.05893 0.06227 Eigenvalues --- 0.06440 0.10145 0.13549 0.14296 0.14464 Eigenvalues --- 0.15774 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16060 0.16730 Eigenvalues --- 0.24793 0.30818 0.31410 0.31428 0.33503 Eigenvalues --- 0.34710 0.34770 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34785 0.34789 Eigenvalues --- 0.35864 0.38947 0.58182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.84477144D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89024 0.10976 Iteration 1 RMS(Cart)= 0.00722802 RMS(Int)= 0.00017141 Iteration 2 RMS(Cart)= 0.00018951 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84629 -0.00057 0.00020 -0.00217 -0.00197 2.84432 R2 2.89338 0.00331 0.00015 0.00821 0.00836 2.90174 R3 2.85025 -0.00020 0.00066 -0.00260 -0.00194 2.84831 R4 2.85531 0.00036 0.00033 -0.00010 0.00024 2.85555 R5 2.06092 -0.00003 0.00009 -0.00033 -0.00024 2.06068 R6 2.05930 0.00016 -0.00006 0.00056 0.00050 2.05980 R7 2.06112 -0.00002 -0.00007 0.00015 0.00008 2.06121 R8 2.07105 -0.00037 -0.00018 -0.00031 -0.00050 2.07055 R9 2.06807 0.00001 0.00008 -0.00021 -0.00014 2.06793 R10 2.61454 -0.00086 0.00018 -0.00252 -0.00234 2.61220 R11 2.05948 -0.00007 0.00004 -0.00028 -0.00025 2.05923 R12 2.05627 -0.00001 -0.00032 0.00097 0.00064 2.05691 R13 2.06161 0.00003 -0.00009 0.00033 0.00025 2.06186 R14 2.06072 0.00005 -0.00008 0.00038 0.00030 2.06102 R15 2.05680 -0.00015 0.00014 -0.00080 -0.00066 2.05615 R16 2.05976 -0.00007 0.00000 -0.00018 -0.00018 2.05958 R17 1.82842 -0.00135 0.00120 -0.00404 -0.00285 1.82557 A1 1.89557 -0.00007 -0.00017 -0.00072 -0.00089 1.89468 A2 1.92139 -0.00007 -0.00075 0.00075 0.00000 1.92139 A3 1.91970 -0.00020 -0.00069 -0.00072 -0.00141 1.91829 A4 1.91502 0.00011 0.00122 -0.00129 -0.00007 1.91494 A5 1.90064 0.00020 0.00042 0.00101 0.00143 1.90207 A6 1.91133 0.00003 -0.00002 0.00096 0.00095 1.91227 A7 1.90462 -0.00001 0.00004 -0.00006 -0.00002 1.90460 A8 1.89712 0.00016 -0.00001 0.00063 0.00062 1.89773 A9 1.90592 -0.00005 0.00000 -0.00021 -0.00021 1.90571 A10 1.91606 -0.00007 0.00002 -0.00038 -0.00036 1.91570 A11 1.92259 0.00004 -0.00013 0.00078 0.00065 1.92324 A12 1.91725 -0.00007 0.00008 -0.00076 -0.00067 1.91658 A13 1.84504 -0.00074 -0.00059 -0.00181 -0.00239 1.84266 A14 1.85607 -0.00050 0.00106 -0.00092 0.00014 1.85621 A15 1.88009 0.00369 0.00068 0.01249 0.01318 1.89327 A16 1.92131 0.00021 -0.00042 -0.00149 -0.00193 1.91938 A17 1.95957 -0.00153 -0.00195 -0.00463 -0.00659 1.95299 A18 1.99218 -0.00095 0.00126 -0.00290 -0.00167 1.99052 A19 1.89578 0.00029 -0.00095 0.00386 0.00291 1.89869 A20 1.89272 -0.00016 0.00129 -0.00498 -0.00369 1.88903 A21 1.89882 0.00012 0.00016 0.00071 0.00087 1.89969 A22 1.93115 -0.00023 0.00010 -0.00270 -0.00260 1.92854 A23 1.91896 -0.00019 -0.00018 -0.00043 -0.00061 1.91836 A24 1.92567 0.00019 -0.00042 0.00355 0.00313 1.92880 A25 1.89745 0.00003 0.00031 -0.00085 -0.00054 1.89691 A26 1.89541 -0.00016 0.00002 -0.00092 -0.00090 1.89451 A27 1.89319 0.00018 0.00047 -0.00058 -0.00012 1.89308 A28 1.92178 0.00009 -0.00011 0.00094 0.00083 1.92262 A29 1.92245 -0.00013 -0.00026 -0.00007 -0.00033 1.92212 A30 1.93277 0.00000 -0.00041 0.00140 0.00100 1.93377 A31 1.93789 0.00023 -0.00043 0.00153 0.00110 1.93899 D1 1.02201 0.00003 0.00050 0.00409 0.00458 1.02659 D2 3.11127 0.00004 0.00053 0.00397 0.00450 3.11577 D3 -1.08046 0.00002 0.00063 0.00330 0.00393 -1.07653 D4 3.11903 0.00009 0.00143 0.00251 0.00394 3.12297 D5 -1.07490 0.00010 0.00147 0.00239 0.00386 -1.07104 D6 1.01656 0.00008 0.00156 0.00172 0.00329 1.01985 D7 -1.05647 -0.00005 0.00050 0.00371 0.00421 -1.05227 D8 1.03278 -0.00004 0.00053 0.00359 0.00413 1.03691 D9 3.12424 -0.00006 0.00063 0.00293 0.00356 3.12779 D10 -1.00386 0.00001 -0.00278 0.00174 -0.00103 -1.00489 D11 1.03846 -0.00034 -0.00305 -0.00124 -0.00429 1.03417 D12 -3.10206 0.00029 -0.00054 0.00172 0.00119 -3.10086 D13 -3.10483 0.00006 -0.00249 0.00205 -0.00044 -3.10528 D14 -1.06251 -0.00028 -0.00276 -0.00094 -0.00370 -1.06621 D15 1.08015 0.00035 -0.00025 0.00203 0.00179 1.08194 D16 1.08656 -0.00016 -0.00347 0.00104 -0.00243 1.08413 D17 3.12888 -0.00051 -0.00374 -0.00194 -0.00569 3.12319 D18 -1.01164 0.00012 -0.00123 0.00102 -0.00020 -1.01184 D19 1.09525 -0.00007 -0.00860 0.01287 0.00427 1.09952 D20 -3.08821 -0.00027 -0.00828 0.00895 0.00067 -3.08755 D21 -0.99333 -0.00007 -0.00793 0.01072 0.00279 -0.99054 D22 -3.10270 -0.00012 -0.00852 0.01165 0.00313 -3.09958 D23 -1.00299 -0.00033 -0.00820 0.00772 -0.00048 -1.00346 D24 1.09190 -0.00012 -0.00785 0.00950 0.00164 1.09354 D25 -1.01745 0.00021 -0.00727 0.01268 0.00542 -1.01203 D26 1.08227 0.00000 -0.00694 0.00876 0.00181 1.08408 D27 -3.10604 0.00021 -0.00660 0.01053 0.00393 -3.10210 D28 0.97942 0.00008 0.00679 -0.00517 0.00162 0.98104 D29 3.07038 0.00011 0.00685 -0.00506 0.00179 3.07217 D30 -1.11106 0.00012 0.00664 -0.00425 0.00240 -1.10867 D31 -1.09597 0.00017 0.00716 -0.00448 0.00268 -1.09329 D32 0.99500 0.00019 0.00722 -0.00437 0.00285 0.99785 D33 3.09674 0.00020 0.00701 -0.00356 0.00345 3.10019 D34 3.09314 -0.00011 0.00542 -0.00409 0.00133 3.09447 D35 -1.09908 -0.00008 0.00548 -0.00398 0.00150 -1.09758 D36 1.00266 -0.00007 0.00527 -0.00317 0.00210 1.00476 D37 -2.27132 0.00015 -0.00850 0.05389 0.04538 -2.22594 D38 1.98754 -0.00036 -0.00712 0.05102 0.04393 2.03146 D39 -0.21463 0.00145 -0.00592 0.05945 0.05352 -0.16111 Item Value Threshold Converged? Maximum Force 0.003690 0.000015 NO RMS Force 0.000642 0.000010 NO Maximum Displacement 0.034726 0.000060 NO RMS Displacement 0.007153 0.000040 NO Predicted change in Energy=-8.988384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.478475 -0.423358 -0.208288 2 6 0 -0.067549 -0.975027 1.081286 3 1 0 -0.636718 -1.880807 0.869813 4 1 0 0.766527 -1.209846 1.742557 5 1 0 -0.709897 -0.227012 1.547746 6 6 0 -0.697578 -0.128838 -1.150635 7 1 0 -1.228027 -1.080653 -1.265537 8 1 0 -1.334691 0.593860 -0.631700 9 6 0 1.248274 0.845234 0.056140 10 1 0 2.102760 0.611424 0.690671 11 1 0 1.581451 1.246814 -0.899107 12 1 0 0.593125 1.556045 0.562100 13 6 0 1.387086 -1.440273 -0.859213 14 1 0 0.829890 -2.367219 -0.999980 15 1 0 1.712232 -1.048517 -1.820824 16 1 0 2.240027 -1.611379 -0.202663 17 8 0 -0.191588 0.327815 -2.353235 18 1 0 -0.601951 1.164490 -2.607861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.505152 0.000000 3 H 2.128407 1.090463 0.000000 4 H 2.123048 1.090001 1.783526 0.000000 5 H 2.129421 1.090744 1.788850 1.784303 0.000000 6 C 1.535533 2.468692 2.674941 3.418003 2.700194 7 H 2.112337 2.620199 2.355761 3.611588 2.985251 8 H 2.121693 2.646011 2.977530 3.647680 2.411262 9 C 1.507261 2.468940 3.412705 2.701747 2.684965 10 H 2.125370 2.716550 3.707835 2.491788 3.057546 11 H 2.117371 3.402607 4.222720 3.698334 3.661903 12 H 2.127129 2.666903 3.663216 3.012258 2.418400 13 C 1.511090 2.469403 2.698032 2.684660 3.415083 14 H 2.128113 2.659936 2.425625 2.977421 3.666379 15 H 2.124442 3.405181 3.667396 3.690267 4.229520 16 H 2.124734 2.716317 3.081957 2.473118 3.698980 17 O 2.369398 3.675421 3.932454 4.478605 3.974183 18 H 3.073521 4.298014 4.622689 5.141628 4.383720 6 7 8 9 10 6 C 0.000000 7 H 1.095688 0.000000 8 H 1.094303 1.793634 0.000000 9 C 2.488265 3.404107 2.684776 0.000000 10 H 3.432242 4.217110 3.683075 1.089699 0.000000 11 H 2.673884 3.666680 3.000290 1.088471 1.789659 12 H 2.727308 3.689042 2.463216 1.091087 1.785452 13 C 2.480043 2.670813 3.405514 2.465904 2.669043 14 H 2.714075 2.441474 3.686330 3.407387 3.653876 15 H 2.664986 2.992408 3.659940 2.706389 3.035708 16 H 3.424340 3.665894 4.222057 2.661860 2.399529 17 O 1.382319 2.059388 2.083542 2.854122 3.822281 18 H 1.950730 2.689697 2.183515 3.259165 4.301356 11 12 13 14 15 11 H 0.000000 12 H 1.790961 0.000000 13 C 2.694403 3.410049 0.000000 14 H 3.692730 4.229439 1.090646 0.000000 15 H 2.476936 3.703306 1.088066 1.786417 0.000000 16 H 3.014636 3.650990 1.089883 1.787594 1.792715 17 O 2.470367 3.259372 2.801866 3.184012 2.408794 18 H 2.773781 3.410305 3.714677 4.136232 3.297313 16 17 18 16 H 0.000000 17 O 3.781295 0.000000 18 H 4.644058 0.966052 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.393861 -0.000140 0.008652 2 6 0 1.578841 -0.716511 -0.581362 3 1 0 1.549568 -0.621244 -1.667262 4 1 0 2.490895 -0.260806 -0.195883 5 1 0 1.541260 -1.768189 -0.294515 6 6 0 -0.887943 -0.620764 -0.565513 7 1 0 -0.803817 -0.516416 -1.652972 8 1 0 -0.868359 -1.679367 -0.288970 9 6 0 0.398752 -0.140392 1.509366 10 1 0 1.292576 0.342074 1.904015 11 1 0 -0.497075 0.339506 1.899190 12 1 0 0.405838 -1.201290 1.764149 13 6 0 0.440245 1.463819 -0.362924 14 1 0 0.484802 1.547280 -1.449459 15 1 0 -0.460051 1.945127 0.013501 16 1 0 1.330835 1.905351 0.084003 17 8 0 -1.973321 0.072596 -0.063505 18 1 0 -2.616303 -0.528725 0.334291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668711 2.7048412 2.7009343 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 285.4616766322 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009989 -0.001657 0.002851 Ang= -1.21 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394084297 A.U. after 11 cycles NFock= 11 Conv=0.79D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000757792 -0.000108401 0.001389674 2 6 0.000148653 0.000173391 -0.000201132 3 1 -0.000049159 -0.000058854 0.000068561 4 1 -0.000021502 0.000012603 0.000048050 5 1 -0.000015254 -0.000092291 0.000036098 6 6 -0.000422916 0.001322502 -0.001367495 7 1 0.000695396 0.000016370 -0.000306434 8 1 -0.000309961 -0.000334875 0.000092746 9 6 -0.000365800 -0.000058047 -0.000450318 10 1 0.000033507 0.000012195 0.000052535 11 1 0.000292294 0.000123532 0.000230489 12 1 0.000133856 0.000028278 -0.000073506 13 6 -0.000267293 -0.000108362 0.000197753 14 1 0.000100130 0.000038603 -0.000086709 15 1 0.000155949 0.000099528 -0.000133833 16 1 0.000011452 -0.000155852 -0.000073717 17 8 -0.001594985 -0.001492146 0.000166100 18 1 0.000717840 0.000581827 0.000411138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594985 RMS 0.000505379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334451 RMS 0.000259921 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 2 3 5 6 7 DE= -1.44D-04 DEPred=-8.99D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 1.5720D+00 2.6123D-01 Trust test= 1.60D+00 RLast= 8.71D-02 DXMaxT set to 9.35D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00197 0.00245 0.00251 0.00298 0.00517 Eigenvalues --- 0.04605 0.04814 0.04917 0.05728 0.05830 Eigenvalues --- 0.05846 0.05868 0.05889 0.05912 0.06066 Eigenvalues --- 0.06454 0.10250 0.13554 0.14356 0.14458 Eigenvalues --- 0.15930 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16036 0.16749 0.17170 Eigenvalues --- 0.25903 0.31266 0.31417 0.31723 0.32914 Eigenvalues --- 0.34686 0.34777 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34784 0.34790 0.34928 Eigenvalues --- 0.35337 0.41914 0.62876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.74417674D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66943 -1.53949 -0.12994 Iteration 1 RMS(Cart)= 0.02618291 RMS(Int)= 0.01748251 Iteration 2 RMS(Cart)= 0.01498095 RMS(Int)= 0.00072668 Iteration 3 RMS(Cart)= 0.00070384 RMS(Int)= 0.00005270 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00005269 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84432 -0.00008 -0.00352 -0.00305 -0.00657 2.83775 R2 2.90174 0.00133 0.01378 0.01864 0.03242 2.93416 R3 2.84831 0.00009 -0.00402 -0.00382 -0.00784 2.84047 R4 2.85555 0.00013 0.00000 -0.00034 -0.00033 2.85521 R5 2.06068 0.00006 -0.00051 -0.00016 -0.00067 2.06001 R6 2.05980 0.00001 0.00090 0.00081 0.00172 2.06152 R7 2.06121 -0.00004 0.00022 0.00004 0.00025 2.06146 R8 2.07055 -0.00032 -0.00061 -0.00185 -0.00247 2.06808 R9 2.06793 0.00000 -0.00032 -0.00065 -0.00097 2.06696 R10 2.61220 -0.00112 -0.00411 -0.00933 -0.01344 2.59876 R11 2.05923 0.00005 -0.00045 0.00013 -0.00032 2.05891 R12 2.05691 -0.00007 0.00146 0.00151 0.00296 2.05988 R13 2.06186 -0.00010 0.00052 -0.00021 0.00031 2.06216 R14 2.06102 -0.00007 0.00060 -0.00001 0.00059 2.06161 R15 2.05615 0.00020 -0.00126 0.00046 -0.00080 2.05535 R16 2.05958 -0.00001 -0.00030 -0.00019 -0.00048 2.05910 R17 1.82557 0.00009 -0.00617 -0.00460 -0.01077 1.81480 A1 1.89468 -0.00004 -0.00128 -0.00085 -0.00212 1.89257 A2 1.92139 -0.00001 0.00089 0.00515 0.00603 1.92741 A3 1.91829 0.00005 -0.00154 0.00229 0.00072 1.91902 A4 1.91494 0.00010 -0.00157 -0.00313 -0.00469 1.91026 A5 1.90207 -0.00007 0.00190 -0.00426 -0.00237 1.89970 A6 1.91227 -0.00003 0.00160 0.00067 0.00224 1.91452 A7 1.90460 0.00010 -0.00008 0.00140 0.00132 1.90592 A8 1.89773 0.00003 0.00104 0.00121 0.00225 1.89998 A9 1.90571 0.00010 -0.00036 0.00152 0.00117 1.90688 A10 1.91570 -0.00006 -0.00062 -0.00148 -0.00210 1.91360 A11 1.92324 -0.00010 0.00124 -0.00023 0.00101 1.92425 A12 1.91658 -0.00007 -0.00122 -0.00237 -0.00359 1.91298 A13 1.84266 -0.00016 -0.00328 -0.00527 -0.00840 1.83426 A14 1.85621 -0.00025 -0.00102 -0.00331 -0.00452 1.85169 A15 1.89327 0.00059 0.02119 0.01389 0.03503 1.92831 A16 1.91938 0.00014 -0.00272 0.00242 -0.00040 1.91898 A17 1.95299 -0.00049 -0.00868 -0.01222 -0.02085 1.93213 A18 1.99052 0.00017 -0.00427 0.00448 -0.00006 1.99045 A19 1.89869 -0.00010 0.00598 0.00380 0.00977 1.90847 A20 1.88903 0.00048 -0.00769 0.00022 -0.00745 1.88158 A21 1.89969 0.00012 0.00127 0.00233 0.00359 1.90328 A22 1.92854 -0.00023 -0.00447 -0.00712 -0.01157 1.91698 A23 1.91836 -0.00007 -0.00081 -0.00218 -0.00303 1.91532 A24 1.92880 -0.00019 0.00573 0.00316 0.00889 1.93770 A25 1.89691 0.00012 -0.00126 0.00033 -0.00094 1.89597 A26 1.89451 -0.00003 -0.00153 -0.00132 -0.00285 1.89166 A27 1.89308 0.00021 -0.00075 0.00160 0.00085 1.89393 A28 1.92262 -0.00005 0.00152 -0.00015 0.00137 1.92399 A29 1.92212 -0.00014 -0.00025 -0.00092 -0.00117 1.92095 A30 1.93377 -0.00010 0.00214 0.00048 0.00262 1.93639 A31 1.93899 0.00013 0.00234 0.00475 0.00709 1.94607 D1 1.02659 -0.00005 0.00706 0.00228 0.00934 1.03593 D2 3.11577 -0.00004 0.00688 0.00202 0.00891 3.12468 D3 -1.07653 -0.00005 0.00581 0.00077 0.00659 -1.06995 D4 3.12297 0.00005 0.00489 0.00102 0.00591 3.12888 D5 -1.07104 0.00005 0.00471 0.00077 0.00548 -1.06556 D6 1.01985 0.00005 0.00364 -0.00048 0.00315 1.02300 D7 -1.05227 0.00003 0.00644 0.00662 0.01306 -1.03921 D8 1.03691 0.00004 0.00626 0.00637 0.01263 1.04954 D9 3.12779 0.00003 0.00519 0.00511 0.01030 3.13810 D10 -1.00489 -0.00014 0.00156 0.00536 0.00691 -0.99798 D11 1.03417 -0.00017 -0.00356 0.00411 0.00051 1.03468 D12 -3.10086 0.00022 0.00263 0.01542 0.01811 -3.08275 D13 -3.10528 -0.00016 0.00221 0.00146 0.00366 -3.10162 D14 -1.06621 -0.00019 -0.00292 0.00022 -0.00274 -1.06895 D15 1.08194 0.00019 0.00327 0.01153 0.01486 1.09680 D16 1.08413 -0.00014 0.00005 0.00514 0.00517 1.08930 D17 3.12319 -0.00017 -0.00507 0.00390 -0.00122 3.12197 D18 -1.01184 0.00021 0.00112 0.01520 0.01637 -0.99546 D19 1.09952 -0.00005 0.01731 -0.00062 0.01671 1.11624 D20 -3.08755 -0.00011 0.01092 -0.00688 0.00404 -3.08350 D21 -0.99054 0.00002 0.01404 -0.00159 0.01245 -0.97809 D22 -3.09958 -0.00004 0.01531 -0.00043 0.01490 -3.08468 D23 -1.00346 -0.00010 0.00891 -0.00668 0.00223 -1.00124 D24 1.09354 0.00003 0.01204 -0.00139 0.01063 1.10417 D25 -1.01203 -0.00009 0.01764 -0.00715 0.01050 -1.00153 D26 1.08408 -0.00015 0.01125 -0.01340 -0.00217 1.08192 D27 -3.10210 -0.00002 0.01438 -0.00812 0.00624 -3.09586 D28 0.98104 0.00004 -0.00533 0.00232 -0.00301 0.97803 D29 3.07217 0.00004 -0.00512 0.00157 -0.00355 3.06862 D30 -1.10867 0.00002 -0.00387 0.00231 -0.00156 -1.11022 D31 -1.09329 0.00011 -0.00400 0.00456 0.00056 -1.09273 D32 0.99785 0.00010 -0.00379 0.00381 0.00002 0.99787 D33 3.10019 0.00008 -0.00254 0.00455 0.00201 3.10220 D34 3.09447 0.00004 -0.00420 0.01057 0.00637 3.10084 D35 -1.09758 0.00003 -0.00399 0.00982 0.00583 -1.09175 D36 1.00476 0.00002 -0.00273 0.01056 0.00783 1.01259 D37 -2.22594 0.00047 0.08582 0.19926 0.28489 -1.94105 D38 2.03146 0.00058 0.08176 0.20414 0.28608 2.31754 D39 -0.16111 0.00066 0.09635 0.20741 0.30377 0.14265 Item Value Threshold Converged? Maximum Force 0.001334 0.000015 NO RMS Force 0.000260 0.000010 NO Maximum Displacement 0.245788 0.000060 NO RMS Displacement 0.038889 0.000040 NO Predicted change in Energy=-2.967310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.478263 -0.426073 -0.206454 2 6 0 -0.065342 -0.975577 1.081009 3 1 0 -0.622168 -1.889587 0.873965 4 1 0 0.767763 -1.197210 1.749514 5 1 0 -0.717288 -0.232588 1.542472 6 6 0 -0.713358 -0.137385 -1.159104 7 1 0 -1.236188 -1.093556 -1.259406 8 1 0 -1.350241 0.583354 -0.638250 9 6 0 1.237513 0.846536 0.045235 10 1 0 2.106248 0.631664 0.666688 11 1 0 1.560547 1.238288 -0.919321 12 1 0 0.584601 1.555555 0.556921 13 6 0 1.388253 -1.441701 -0.857051 14 1 0 0.832603 -2.370565 -0.993633 15 1 0 1.707476 -1.049223 -1.819873 16 1 0 2.242811 -1.610151 -0.202343 17 8 0 -0.257759 0.298154 -2.381366 18 1 0 -0.471886 1.222816 -2.527735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.501673 0.000000 3 H 2.126059 1.090108 0.000000 4 H 2.122327 1.090909 1.782660 0.000000 5 H 2.127327 1.090877 1.789300 1.782901 0.000000 6 C 1.552689 2.478023 2.685498 3.431764 2.703256 7 H 2.119807 2.619607 2.358380 3.616650 2.976750 8 H 2.132795 2.652750 2.988699 3.654827 2.412870 9 C 1.503111 2.467865 3.410510 2.702246 2.688397 10 H 2.128737 2.733256 3.720742 2.511739 3.079981 11 H 2.109411 3.397946 4.214703 3.699032 3.662299 12 H 2.126240 2.665281 3.664125 3.005585 2.421504 13 C 1.510914 2.467041 2.690504 2.690532 3.413644 14 H 2.127500 2.656395 2.415702 2.984262 3.661275 15 H 2.121886 3.400504 3.659264 3.693979 4.225131 16 H 2.125015 2.716109 3.073211 2.481135 3.701924 17 O 2.407587 3.694247 3.939059 4.511317 3.986146 18 H 3.001660 4.245144 4.613155 5.068344 4.329551 6 7 8 9 10 6 C 0.000000 7 H 1.094383 0.000000 8 H 1.093789 1.791890 0.000000 9 C 2.494881 3.403710 2.689403 0.000000 10 H 3.446031 4.225884 3.694930 1.089529 0.000000 11 H 2.668448 3.657168 2.996769 1.090040 1.783594 12 H 2.737788 3.692167 2.473301 1.091249 1.783545 13 C 2.491836 2.677832 3.412927 2.464320 2.671355 14 H 2.721115 2.445666 3.690087 3.404840 3.659537 15 H 2.669925 2.996872 3.662126 2.700628 3.027769 16 H 3.438512 3.672558 4.232198 2.665939 2.408236 17 O 1.375205 2.037885 2.076851 2.902577 3.871743 18 H 1.944635 2.749254 2.179581 3.111881 4.147358 11 12 13 14 15 11 H 0.000000 12 H 1.797893 0.000000 13 C 2.686244 3.410090 0.000000 14 H 3.682288 4.228491 1.090958 0.000000 15 H 2.462781 3.700657 1.087644 1.787182 0.000000 16 H 3.015485 3.653469 1.089627 1.786912 1.793775 17 O 2.515485 3.305172 2.839012 3.199492 2.448029 18 H 2.591914 3.277496 3.653896 4.119168 3.226894 16 17 18 16 H 0.000000 17 O 3.826568 0.000000 18 H 4.561001 0.960351 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.402821 -0.011434 0.001578 2 6 0 1.569908 0.527052 -0.774929 3 1 0 1.534059 1.616539 -0.766621 4 1 0 2.493565 0.186961 -0.304526 5 1 0 1.522564 0.155494 -1.799485 6 6 0 -0.905349 0.498451 -0.661410 7 1 0 -0.821529 1.589601 -0.655106 8 1 0 -0.887703 0.128748 -1.690673 9 6 0 0.415400 -1.514468 -0.007031 10 1 0 1.305834 -1.870946 0.509810 11 1 0 -0.477708 -1.858286 0.514825 12 1 0 0.424102 -1.864665 -1.040526 13 6 0 0.455708 0.490044 1.425861 14 1 0 0.487868 1.580419 1.410487 15 1 0 -0.437277 0.147270 1.943600 16 1 0 1.355195 0.096183 1.898178 17 8 0 -2.001841 0.090893 0.061632 18 1 0 -2.517992 -0.560904 -0.419017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588178 2.6775516 2.6733781 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9261386908 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.738234 -0.674528 -0.004662 -0.000390 Ang= -84.84 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394476366 A.U. after 14 cycles NFock= 14 Conv=0.37D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000588812 -0.000256804 -0.001631690 2 6 0.000362968 0.000376460 0.001377879 3 1 -0.000337654 -0.000142685 -0.000021049 4 1 -0.000230677 0.000090365 -0.000336754 5 1 -0.000217221 -0.000185013 -0.000030173 6 6 -0.001638752 0.000149054 0.000538796 7 1 0.001107638 0.000072183 -0.000442895 8 1 -0.000004341 -0.000290829 0.000879196 9 6 0.000548531 0.000352093 -0.001600264 10 1 -0.000009812 -0.000636082 0.000423026 11 1 0.000052217 0.000974603 0.001129649 12 1 0.000116427 0.000223017 -0.000629780 13 6 -0.001267773 0.000354464 0.000603724 14 1 0.000299308 0.000233593 -0.000291421 15 1 0.000373155 -0.000128336 -0.000598755 16 1 0.000313915 -0.000069581 -0.000069310 17 8 0.001926581 -0.007226359 0.001137162 18 1 -0.000805700 0.006109857 -0.000437341 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226359 RMS 0.001462656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006129228 RMS 0.000866467 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 6 7 8 DE= -3.92D-04 DEPred=-2.97D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 1.5720D+00 1.5350D+00 Trust test= 1.32D+00 RLast= 5.12D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00152 0.00246 0.00252 0.00288 0.00493 Eigenvalues --- 0.04571 0.04856 0.04937 0.05703 0.05783 Eigenvalues --- 0.05826 0.05842 0.05908 0.05920 0.06014 Eigenvalues --- 0.06428 0.10323 0.13658 0.14376 0.14444 Eigenvalues --- 0.15948 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16066 0.16763 0.17362 Eigenvalues --- 0.25907 0.31256 0.31418 0.31717 0.33727 Eigenvalues --- 0.34691 0.34778 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34783 0.34788 0.34805 0.34879 Eigenvalues --- 0.36025 0.42325 0.80996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.45442823D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40722 -1.84677 1.00811 0.43144 Iteration 1 RMS(Cart)= 0.02479272 RMS(Int)= 0.00059616 Iteration 2 RMS(Cart)= 0.00059617 RMS(Int)= 0.00002479 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83775 0.00095 0.00093 0.00019 0.00112 2.83887 R2 2.93416 -0.00170 0.00175 0.00434 0.00609 2.94024 R3 2.84047 0.00102 0.00219 -0.00111 0.00108 2.84154 R4 2.85521 -0.00028 0.00083 -0.00172 -0.00089 2.85432 R5 2.06001 0.00030 0.00043 0.00018 0.00061 2.06062 R6 2.06152 -0.00040 -0.00025 -0.00042 -0.00067 2.06085 R7 2.06146 -0.00001 -0.00028 0.00040 0.00013 2.06159 R8 2.06808 -0.00055 -0.00101 -0.00129 -0.00230 2.06579 R9 2.06696 0.00023 0.00010 0.00033 0.00043 2.06740 R10 2.59876 -0.00060 -0.00140 -0.00153 -0.00293 2.59583 R11 2.05891 0.00036 0.00037 0.00057 0.00095 2.05986 R12 2.05988 -0.00063 -0.00099 -0.00039 -0.00138 2.05850 R13 2.06216 -0.00022 -0.00057 0.00026 -0.00031 2.06185 R14 2.06161 -0.00032 -0.00050 -0.00015 -0.00065 2.06096 R15 2.05535 0.00059 0.00117 -0.00034 0.00083 2.05618 R16 2.05910 0.00022 0.00006 0.00055 0.00061 2.05971 R17 1.81480 0.00613 0.00441 0.00404 0.00845 1.82325 A1 1.89257 -0.00013 -0.00026 -0.00100 -0.00128 1.89128 A2 1.92741 -0.00030 -0.00049 -0.00344 -0.00391 1.92350 A3 1.91902 0.00046 -0.00038 0.00122 0.00085 1.91987 A4 1.91026 0.00048 0.00299 0.00137 0.00436 1.91461 A5 1.89970 -0.00034 -0.00138 0.00209 0.00072 1.90042 A6 1.91452 -0.00017 -0.00052 -0.00016 -0.00065 1.91387 A7 1.90592 0.00005 0.00073 -0.00152 -0.00080 1.90512 A8 1.89998 -0.00016 -0.00002 0.00101 0.00099 1.90097 A9 1.90688 0.00019 0.00079 -0.00025 0.00054 1.90742 A10 1.91360 0.00008 -0.00027 0.00070 0.00043 1.91403 A11 1.92425 -0.00023 -0.00104 -0.00079 -0.00183 1.92242 A12 1.91298 0.00007 -0.00016 0.00086 0.00069 1.91368 A13 1.83426 0.00045 -0.00231 0.00013 -0.00215 1.83212 A14 1.85169 -0.00013 0.00213 -0.00466 -0.00258 1.84911 A15 1.92831 -0.00244 -0.00202 0.00771 0.00569 1.93400 A16 1.91898 0.00019 0.00096 0.00263 0.00366 1.92264 A17 1.93213 0.00028 -0.00668 -0.00446 -0.01103 1.92110 A18 1.99045 0.00153 0.00731 -0.00114 0.00621 1.99666 A19 1.90847 -0.00122 -0.00393 -0.00098 -0.00490 1.90357 A20 1.88158 0.00206 0.00736 0.00393 0.01126 1.89284 A21 1.90328 0.00011 0.00082 -0.00043 0.00040 1.90367 A22 1.91698 -0.00018 -0.00056 -0.00118 -0.00178 1.91520 A23 1.91532 0.00031 -0.00105 0.00038 -0.00062 1.91470 A24 1.93770 -0.00107 -0.00254 -0.00167 -0.00424 1.93346 A25 1.89597 0.00028 0.00161 -0.00029 0.00133 1.89730 A26 1.89166 0.00046 0.00022 0.00217 0.00240 1.89406 A27 1.89393 0.00020 0.00235 -0.00110 0.00125 1.89517 A28 1.92399 -0.00042 -0.00107 -0.00171 -0.00278 1.92121 A29 1.92095 -0.00013 -0.00101 0.00058 -0.00043 1.92052 A30 1.93639 -0.00035 -0.00196 0.00037 -0.00159 1.93480 A31 1.94607 -0.00037 -0.00038 -0.00018 -0.00056 1.94551 D1 1.03593 -0.00023 -0.00084 -0.00198 -0.00283 1.03310 D2 3.12468 -0.00020 -0.00075 -0.00144 -0.00219 3.12249 D3 -1.06995 -0.00010 -0.00049 0.00006 -0.00043 -1.07038 D4 3.12888 0.00009 0.00235 -0.00299 -0.00063 3.12825 D5 -1.06556 0.00012 0.00244 -0.00244 0.00000 -1.06556 D6 1.02300 0.00022 0.00270 -0.00095 0.00176 1.02476 D7 -1.03921 -0.00001 0.00121 -0.00463 -0.00342 -1.04263 D8 1.04954 0.00002 0.00130 -0.00408 -0.00278 1.04675 D9 3.13810 0.00012 0.00156 -0.00258 -0.00103 3.13707 D10 -0.99798 -0.00061 -0.00662 -0.03607 -0.04271 -1.04070 D11 1.03468 -0.00025 -0.00559 -0.03510 -0.04069 0.99399 D12 -3.08275 0.00007 0.00355 -0.03487 -0.03131 -3.11406 D13 -3.10162 -0.00045 -0.00766 -0.03209 -0.03977 -3.14138 D14 -1.06895 -0.00009 -0.00663 -0.03113 -0.03775 -1.10670 D15 1.09680 0.00023 0.00252 -0.03089 -0.02836 1.06844 D16 1.08930 -0.00033 -0.00804 -0.03397 -0.04202 1.04728 D17 3.12197 0.00003 -0.00701 -0.03301 -0.04000 3.08197 D18 -0.99546 0.00035 0.00213 -0.03277 -0.03062 -1.02609 D19 1.11624 -0.00019 -0.03314 0.00071 -0.03247 1.08377 D20 -3.08350 0.00011 -0.03185 0.00103 -0.03083 -3.11433 D21 -0.97809 0.00010 -0.03012 0.00109 -0.02901 -1.00711 D22 -3.08468 -0.00024 -0.03193 -0.00178 -0.03374 -3.11842 D23 -1.00124 0.00006 -0.03064 -0.00146 -0.03210 -1.03334 D24 1.10417 0.00005 -0.02891 -0.00140 -0.03028 1.07389 D25 -1.00153 -0.00046 -0.03208 0.00151 -0.03059 -1.03212 D26 1.08192 -0.00016 -0.03079 0.00183 -0.02895 1.05296 D27 -3.09586 -0.00017 -0.02905 0.00189 -0.02713 -3.12300 D28 0.97803 0.00011 0.02312 -0.03186 -0.00874 0.96929 D29 3.06862 0.00004 0.02290 -0.03282 -0.00993 3.05870 D30 -1.11022 0.00000 0.02203 -0.03175 -0.00971 -1.11994 D31 -1.09273 0.00020 0.02450 -0.03261 -0.00811 -1.10084 D32 0.99787 0.00013 0.02427 -0.03357 -0.00930 0.98857 D33 3.10220 0.00009 0.02341 -0.03250 -0.00909 3.09312 D34 3.10084 -0.00007 0.02198 -0.03545 -0.01347 3.08737 D35 -1.09175 -0.00015 0.02176 -0.03642 -0.01466 -1.10641 D36 1.01259 -0.00019 0.02089 -0.03534 -0.01445 0.99814 D37 -1.94105 0.00047 0.01728 0.06891 0.08614 -1.85491 D38 2.31754 0.00122 0.02527 0.06677 0.09198 2.40952 D39 0.14265 -0.00042 0.02340 0.06771 0.09122 0.23387 Item Value Threshold Converged? Maximum Force 0.006129 0.000015 NO RMS Force 0.000866 0.000010 NO Maximum Displacement 0.095485 0.000060 NO RMS Displacement 0.024622 0.000040 NO Predicted change in Energy=-8.587290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.477051 -0.427886 -0.211354 2 6 0 -0.063479 -0.968332 1.081914 3 1 0 -0.623206 -1.882456 0.881596 4 1 0 0.770478 -1.187488 1.749595 5 1 0 -0.714080 -0.222208 1.540364 6 6 0 -0.720736 -0.146149 -1.163608 7 1 0 -1.215307 -1.112941 -1.289015 8 1 0 -1.375923 0.545588 -0.625922 9 6 0 1.238610 0.844965 0.035491 10 1 0 2.088252 0.631476 0.684101 11 1 0 1.593052 1.225794 -0.921555 12 1 0 0.578927 1.567060 0.519082 13 6 0 1.386024 -1.446697 -0.857287 14 1 0 0.835010 -2.380035 -0.978521 15 1 0 1.695735 -1.066888 -1.828754 16 1 0 2.248159 -1.603478 -0.209111 17 8 0 -0.279426 0.318728 -2.378542 18 1 0 -0.447291 1.263699 -2.477206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.502264 0.000000 3 H 2.126235 1.090433 0.000000 4 H 2.123302 1.090556 1.782907 0.000000 5 H 2.128288 1.090944 1.788479 1.783103 0.000000 6 C 1.555910 2.479988 2.684610 3.434364 2.705049 7 H 2.120078 2.639872 2.377874 3.630709 3.008325 8 H 2.133783 2.632711 2.955434 3.640559 2.391723 9 C 1.503681 2.465458 3.408970 2.699661 2.686354 10 H 2.126042 2.710643 3.702817 2.486048 3.052052 11 H 2.117665 3.401790 4.221892 3.692641 3.671595 12 H 2.126905 2.675384 3.670926 3.022977 2.432357 13 C 1.510443 2.467873 2.692695 2.691082 3.414460 14 H 2.127807 2.654351 2.415370 2.978078 3.660693 15 H 2.123558 3.402431 3.659047 3.698003 4.227487 16 H 2.125757 2.722834 3.084186 2.488597 3.707213 17 O 2.413793 3.698367 3.948657 4.518020 3.979869 18 H 2.974888 4.218603 4.605517 5.035586 4.291849 6 7 8 9 10 6 C 0.000000 7 H 1.093168 0.000000 8 H 1.094019 1.793379 0.000000 9 C 2.501835 3.407260 2.713462 0.000000 10 H 3.450962 4.224888 3.704597 1.090030 0.000000 11 H 2.700821 3.673091 3.060211 1.089310 1.782293 12 H 2.730504 3.697417 2.485131 1.091083 1.783426 13 C 2.494733 2.657952 3.413368 2.463838 2.681008 14 H 2.728524 2.430171 3.683995 3.404664 3.661164 15 H 2.670114 2.961014 3.671779 2.709161 3.058259 16 H 3.442268 3.660931 4.233933 2.659680 2.412140 17 O 1.373656 2.027960 2.079771 2.899813 3.883747 18 H 1.946275 2.765876 2.192099 3.054709 4.101530 11 12 13 14 15 11 H 0.000000 12 H 1.794532 0.000000 13 C 2.681268 3.410063 0.000000 14 H 3.685088 4.229414 1.090612 0.000000 15 H 2.467782 3.700983 1.088082 1.785524 0.000000 16 H 2.990238 3.656352 1.089949 1.786623 1.793417 17 O 2.540031 3.269759 2.864379 3.238109 2.474563 18 H 2.566026 3.181649 3.651223 4.143326 3.231824 16 17 18 16 H 0.000000 17 O 3.845777 0.000000 18 H 4.542072 0.964823 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.401884 -0.010406 0.001138 2 6 0 1.564734 0.589509 -0.736886 3 1 0 1.537088 1.674056 -0.627174 4 1 0 2.491216 0.201186 -0.312448 5 1 0 1.501742 0.316782 -1.791311 6 6 0 -0.911180 0.573090 -0.595732 7 1 0 -0.833802 1.653221 -0.446251 8 1 0 -0.886490 0.337552 -1.663809 9 6 0 0.406530 -1.506433 -0.150306 10 1 0 1.319087 -1.906257 0.291898 11 1 0 -0.461454 -1.908421 0.370851 12 1 0 0.371377 -1.757464 -1.211536 13 6 0 0.476750 0.352279 1.465478 14 1 0 0.528350 1.438006 1.554738 15 1 0 -0.417546 -0.021096 1.960198 16 1 0 1.372747 -0.100353 1.890100 17 8 0 -2.009176 0.082749 0.068270 18 1 0 -2.483096 -0.567039 -0.464701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514676 2.6718280 2.6663217 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7205506784 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998829 -0.048207 -0.003977 0.001346 Ang= -5.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394656132 A.U. after 12 cycles NFock= 12 Conv=0.63D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000352971 0.000143516 -0.001474518 2 6 -0.000098815 0.000065520 0.000834102 3 1 -0.000204657 -0.000039639 0.000020698 4 1 -0.000064164 -0.000019406 -0.000246830 5 1 -0.000030736 -0.000106233 -0.000044304 6 6 -0.000632291 -0.000114582 0.000551902 7 1 0.000444692 -0.000165484 0.000009409 8 1 0.000135969 -0.000083886 0.000420713 9 6 0.000474007 0.000111797 -0.000596408 10 1 -0.000159303 -0.000265379 0.000210262 11 1 -0.000177917 0.000316315 0.000242866 12 1 -0.000039013 0.000172765 -0.000255464 13 6 -0.000870305 0.000365831 0.000400320 14 1 0.000089615 0.000041772 -0.000104179 15 1 0.000201360 0.000217616 -0.000388846 16 1 0.000149703 -0.000041717 -0.000151398 17 8 0.001097411 -0.002461613 0.000508724 18 1 0.000037414 0.001862808 0.000062951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461613 RMS 0.000572107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002331854 RMS 0.000461030 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.80D-04 DEPred=-8.59D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.5816D+00 6.5003D-01 Trust test= 2.09D+00 RLast= 2.17D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00221 0.00249 0.00285 0.00511 Eigenvalues --- 0.04575 0.04862 0.04939 0.05669 0.05720 Eigenvalues --- 0.05812 0.05827 0.05880 0.05893 0.06013 Eigenvalues --- 0.06298 0.10280 0.13559 0.14051 0.14478 Eigenvalues --- 0.15675 0.15978 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16105 0.16438 0.16817 Eigenvalues --- 0.25889 0.30944 0.31289 0.31418 0.32514 Eigenvalues --- 0.34616 0.34718 0.34778 0.34782 0.34782 Eigenvalues --- 0.34782 0.34783 0.34786 0.34813 0.34905 Eigenvalues --- 0.35095 0.41836 0.53069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.41604679D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10711 0.15233 -1.64483 1.21456 0.17083 Iteration 1 RMS(Cart)= 0.01152954 RMS(Int)= 0.00011308 Iteration 2 RMS(Cart)= 0.00011073 RMS(Int)= 0.00003716 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83887 0.00066 0.00145 0.00070 0.00215 2.84102 R2 2.94024 -0.00196 -0.00229 -0.00166 -0.00394 2.93630 R3 2.84154 0.00027 0.00179 -0.00097 0.00083 2.84237 R4 2.85432 -0.00055 0.00001 -0.00196 -0.00195 2.85237 R5 2.06062 0.00013 0.00037 0.00005 0.00042 2.06104 R6 2.06085 -0.00020 -0.00041 -0.00021 -0.00062 2.06023 R7 2.06159 -0.00007 -0.00014 -0.00002 -0.00015 2.06143 R8 2.06579 -0.00006 -0.00048 -0.00004 -0.00052 2.06526 R9 2.06740 0.00007 0.00010 0.00023 0.00033 2.06773 R10 2.59583 -0.00034 -0.00028 0.00032 0.00004 2.59587 R11 2.05986 0.00005 0.00042 -0.00019 0.00023 2.06009 R12 2.05850 -0.00016 -0.00077 -0.00001 -0.00078 2.05772 R13 2.06185 0.00002 -0.00043 0.00066 0.00023 2.06208 R14 2.06096 -0.00007 -0.00046 0.00027 -0.00018 2.06077 R15 2.05618 0.00048 0.00101 0.00011 0.00112 2.05729 R16 2.05971 0.00003 0.00019 0.00004 0.00023 2.05993 R17 1.82325 0.00181 0.00392 0.00045 0.00436 1.82761 A1 1.89128 0.00004 0.00028 0.00046 0.00074 1.89202 A2 1.92350 -0.00010 -0.00002 -0.00139 -0.00140 1.92210 A3 1.91987 0.00032 0.00116 0.00115 0.00232 1.92219 A4 1.91461 0.00014 0.00125 0.00018 0.00143 1.91604 A5 1.90042 -0.00037 -0.00187 -0.00035 -0.00222 1.89820 A6 1.91387 -0.00004 -0.00083 -0.00004 -0.00085 1.91302 A7 1.90512 0.00010 0.00035 -0.00067 -0.00032 1.90480 A8 1.90097 -0.00019 -0.00018 -0.00020 -0.00038 1.90059 A9 1.90742 0.00007 0.00066 -0.00073 -0.00008 1.90734 A10 1.91403 0.00004 0.00002 0.00048 0.00050 1.91454 A11 1.92242 -0.00012 -0.00104 -0.00009 -0.00113 1.92129 A12 1.91368 0.00010 0.00020 0.00120 0.00140 1.91508 A13 1.83212 0.00035 -0.00002 -0.00027 -0.00041 1.83171 A14 1.84911 0.00017 0.00001 -0.00075 -0.00065 1.84845 A15 1.93400 -0.00233 -0.00750 0.00216 -0.00531 1.92868 A16 1.92264 0.00004 0.00231 0.00080 0.00320 1.92584 A17 1.92110 0.00056 -0.00051 -0.00135 -0.00185 1.91925 A18 1.99666 0.00111 0.00491 -0.00051 0.00460 2.00126 A19 1.90357 -0.00049 -0.00350 0.00044 -0.00305 1.90051 A20 1.89284 0.00048 0.00640 -0.00248 0.00390 1.89674 A21 1.90367 0.00006 0.00001 -0.00027 -0.00026 1.90341 A22 1.91520 0.00015 0.00057 0.00168 0.00225 1.91745 A23 1.91470 0.00014 -0.00029 0.00073 0.00047 1.91517 A24 1.93346 -0.00036 -0.00314 -0.00014 -0.00330 1.93015 A25 1.89730 0.00014 0.00113 0.00004 0.00116 1.89846 A26 1.89406 -0.00012 0.00080 -0.00147 -0.00067 1.89338 A27 1.89517 0.00026 0.00124 0.00048 0.00172 1.89690 A28 1.92121 -0.00004 -0.00127 0.00055 -0.00071 1.92050 A29 1.92052 -0.00009 -0.00029 0.00053 0.00024 1.92076 A30 1.93480 -0.00014 -0.00150 -0.00016 -0.00166 1.93313 A31 1.94551 -0.00015 -0.00041 -0.00014 -0.00055 1.94496 D1 1.03310 -0.00018 -0.00346 -0.01334 -0.01680 1.01631 D2 3.12249 -0.00018 -0.00333 -0.01327 -0.01660 3.10589 D3 -1.07038 -0.00013 -0.00280 -0.01237 -0.01517 -1.08555 D4 3.12825 -0.00003 -0.00177 -0.01367 -0.01544 3.11281 D5 -1.06556 -0.00004 -0.00164 -0.01360 -0.01524 -1.08080 D6 1.02476 0.00001 -0.00111 -0.01270 -0.01381 1.01095 D7 -1.04263 0.00006 -0.00204 -0.01386 -0.01590 -1.05853 D8 1.04675 0.00006 -0.00191 -0.01379 -0.01570 1.03105 D9 3.13707 0.00010 -0.00138 -0.01290 -0.01428 3.12279 D10 -1.04070 -0.00025 -0.00567 -0.00169 -0.00737 -1.04807 D11 0.99399 0.00003 -0.00302 -0.00124 -0.00423 0.98976 D12 -3.11406 0.00008 -0.00114 -0.00105 -0.00223 -3.11629 D13 -3.14138 -0.00024 -0.00657 -0.00039 -0.00696 3.13484 D14 -1.10670 0.00003 -0.00392 0.00006 -0.00382 -1.11052 D15 1.06844 0.00009 -0.00204 0.00026 -0.00182 1.06662 D16 1.04728 -0.00005 -0.00520 -0.00024 -0.00543 1.04185 D17 3.08197 0.00023 -0.00254 0.00022 -0.00228 3.07968 D18 -1.02609 0.00028 -0.00066 0.00041 -0.00028 -1.02637 D19 1.08377 -0.00006 -0.01844 -0.00804 -0.02650 1.05727 D20 -3.11433 0.00013 -0.01606 -0.00721 -0.02328 -3.13761 D21 -1.00711 0.00002 -0.01608 -0.00903 -0.02510 -1.03221 D22 -3.11842 0.00003 -0.01734 -0.00821 -0.02556 3.13920 D23 -1.03334 0.00021 -0.01496 -0.00738 -0.02235 -1.05568 D24 1.07389 0.00010 -0.01498 -0.00920 -0.02417 1.04972 D25 -1.03212 -0.00037 -0.01936 -0.00856 -0.02793 -1.06005 D26 1.05296 -0.00019 -0.01698 -0.00773 -0.02471 1.02825 D27 -3.12300 -0.00029 -0.01700 -0.00955 -0.02653 3.13366 D28 0.96929 0.00005 0.00660 -0.00412 0.00248 0.97177 D29 3.05870 0.00002 0.00620 -0.00429 0.00190 3.06060 D30 -1.11994 -0.00007 0.00558 -0.00507 0.00051 -1.11943 D31 -1.10084 0.00003 0.00670 -0.00515 0.00155 -1.09929 D32 0.98857 0.00000 0.00630 -0.00532 0.00097 0.98954 D33 3.09312 -0.00009 0.00568 -0.00610 -0.00042 3.09270 D34 3.08737 0.00011 0.00680 -0.00513 0.00167 3.08904 D35 -1.10641 0.00007 0.00640 -0.00530 0.00109 -1.10532 D36 0.99814 -0.00001 0.00578 -0.00608 -0.00030 0.99784 D37 -1.85491 0.00028 0.00704 0.00948 0.01662 -1.83829 D38 2.40952 0.00090 0.01213 0.00934 0.02131 2.43084 D39 0.23387 -0.00045 0.00523 0.00975 0.01503 0.24891 Item Value Threshold Converged? Maximum Force 0.002332 0.000015 NO RMS Force 0.000461 0.000010 NO Maximum Displacement 0.046192 0.000060 NO RMS Displacement 0.011535 0.000040 NO Predicted change in Energy=-4.646485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.475174 -0.428125 -0.212026 2 6 0 -0.061691 -0.967643 1.084473 3 1 0 -0.634523 -1.874003 0.884710 4 1 0 0.774996 -1.199633 1.743810 5 1 0 -0.700311 -0.216019 1.550527 6 6 0 -0.723038 -0.150505 -1.161544 7 1 0 -1.211218 -1.119795 -1.290255 8 1 0 -1.380361 0.537740 -0.621631 9 6 0 1.236226 0.845882 0.033079 10 1 0 2.070941 0.635292 0.701909 11 1 0 1.610228 1.217410 -0.919701 12 1 0 0.569467 1.576033 0.494638 13 6 0 1.383588 -1.443943 -0.861035 14 1 0 0.834591 -2.378207 -0.983413 15 1 0 1.690291 -1.061466 -1.833070 16 1 0 2.248911 -1.600554 -0.216878 17 8 0 -0.277753 0.315167 -2.374744 18 1 0 -0.433669 1.265122 -2.467580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503401 0.000000 3 H 2.127163 1.090657 0.000000 4 H 2.123774 1.090225 1.783136 0.000000 5 H 2.129166 1.090862 1.787890 1.783644 0.000000 6 C 1.553824 2.479856 2.676833 3.433054 2.712957 7 H 2.117759 2.642706 2.373158 3.627254 3.024546 8 H 2.131591 2.629802 2.939701 3.641338 2.397684 9 C 1.504118 2.465541 3.409216 2.706190 2.679638 10 H 2.124289 2.695157 3.694525 2.476283 3.020715 11 H 2.120598 3.403892 4.225120 3.692424 3.673599 12 H 2.127185 2.686364 3.674847 3.050737 2.436942 13 C 1.509409 2.469959 2.702841 2.686129 3.415562 14 H 2.127684 2.658790 2.429486 2.971588 3.667674 15 H 2.122596 3.404453 3.667602 3.694716 4.228296 16 H 2.126207 2.726348 3.098784 2.485450 3.706557 17 O 2.407640 3.695736 3.942562 4.512803 3.983525 18 H 2.963208 4.211969 4.596988 5.027096 4.290695 6 7 8 9 10 6 C 0.000000 7 H 1.092890 0.000000 8 H 1.094195 1.795297 0.000000 9 C 2.501725 3.406623 2.714798 0.000000 10 H 3.449094 4.221565 3.697669 1.090151 0.000000 11 H 2.715476 3.682444 3.081301 1.088898 1.783462 12 H 2.719273 3.691094 2.475063 1.091204 1.783922 13 C 2.490213 2.649966 3.409369 2.462612 2.690440 14 H 2.724077 2.421382 3.679626 3.404308 3.667430 15 H 2.665512 2.952424 3.667962 2.706781 3.074085 16 H 3.439115 3.654553 4.231754 2.659522 2.423809 17 O 1.373675 2.026472 2.082952 2.893337 3.883894 18 H 1.947682 2.771012 2.198372 3.036051 4.088449 11 12 13 14 15 11 H 0.000000 12 H 1.792247 0.000000 13 C 2.671630 3.408944 0.000000 14 H 3.678876 4.229768 1.090514 0.000000 15 H 2.456405 3.692001 1.088672 1.785482 0.000000 16 H 2.973684 3.662990 1.090069 1.786790 1.792972 17 O 2.548659 3.246678 2.854091 3.229144 2.462057 18 H 2.564317 3.142878 3.636267 4.133410 3.213537 16 17 18 16 H 0.000000 17 O 3.835414 0.000000 18 H 4.524820 0.967131 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400506 -0.009698 0.002014 2 6 0 1.569749 0.579341 -0.736985 3 1 0 1.535390 1.666173 -0.652446 4 1 0 2.492644 0.205288 -0.293206 5 1 0 1.519166 0.283436 -1.785727 6 6 0 -0.906597 0.570766 -0.605367 7 1 0 -0.829846 1.651126 -0.459288 8 1 0 -0.875398 0.327960 -1.671825 9 6 0 0.403627 -1.507646 -0.134044 10 1 0 1.326760 -1.899007 0.293850 11 1 0 -0.453193 -1.908517 0.405271 12 1 0 0.347935 -1.769438 -1.191914 13 6 0 0.465980 0.366416 1.462345 14 1 0 0.517178 1.452736 1.543025 15 1 0 -0.432519 -0.002211 1.954301 16 1 0 1.357770 -0.083240 1.899116 17 8 0 -2.004570 0.084137 0.061440 18 1 0 -2.469412 -0.582776 -0.462480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529973 2.6788803 2.6726992 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8667428999 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005085 0.001973 0.000355 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394701505 A.U. after 11 cycles NFock= 11 Conv=0.52D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000235388 0.000114010 -0.000460394 2 6 -0.000132290 -0.000040220 0.000175093 3 1 -0.000014174 -0.000018747 0.000007748 4 1 0.000014461 -0.000015338 -0.000065781 5 1 0.000012577 -0.000016047 -0.000042216 6 6 0.000240799 -0.000083376 0.000388693 7 1 -0.000001939 -0.000061940 0.000023277 8 1 -0.000024735 -0.000063182 -0.000079848 9 6 0.000143061 0.000040339 -0.000003294 10 1 -0.000064134 0.000018093 -0.000004075 11 1 -0.000059605 0.000040896 -0.000066674 12 1 0.000022937 0.000020460 0.000022970 13 6 -0.000126369 0.000102370 0.000068144 14 1 0.000023962 -0.000037290 0.000028115 15 1 0.000009147 0.000016148 -0.000029795 16 1 0.000020562 -0.000012144 -0.000051503 17 8 -0.000089160 0.000371822 -0.000040177 18 1 0.000260288 -0.000375855 0.000129716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460394 RMS 0.000137354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592802 RMS 0.000107444 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -4.54D-05 DEPred=-4.65D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 2.5816D+00 2.8759D-01 Trust test= 9.76D-01 RLast= 9.59D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00151 0.00233 0.00249 0.00313 0.00514 Eigenvalues --- 0.04559 0.04853 0.04952 0.05702 0.05716 Eigenvalues --- 0.05814 0.05831 0.05874 0.05889 0.06033 Eigenvalues --- 0.06340 0.10380 0.13666 0.14211 0.14487 Eigenvalues --- 0.15553 0.15981 0.15994 0.16000 0.16000 Eigenvalues --- 0.16011 0.16023 0.16111 0.16526 0.16808 Eigenvalues --- 0.25782 0.28963 0.31296 0.31427 0.32153 Eigenvalues --- 0.34659 0.34746 0.34780 0.34782 0.34782 Eigenvalues --- 0.34783 0.34786 0.34795 0.34815 0.34951 Eigenvalues --- 0.35018 0.40083 0.56293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.34592026D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91494 0.21731 0.05525 -0.61662 0.42912 Iteration 1 RMS(Cart)= 0.00809486 RMS(Int)= 0.00018273 Iteration 2 RMS(Cart)= 0.00018166 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84102 0.00014 -0.00042 0.00050 0.00008 2.84109 R2 2.93630 -0.00059 0.00363 -0.00175 0.00188 2.93818 R3 2.84237 0.00011 -0.00056 0.00026 -0.00030 2.84207 R4 2.85237 -0.00010 -0.00012 -0.00054 -0.00066 2.85171 R5 2.06104 0.00002 0.00002 0.00006 0.00009 2.06113 R6 2.06023 -0.00003 0.00007 -0.00010 -0.00003 2.06020 R7 2.06143 -0.00004 0.00004 -0.00011 -0.00006 2.06137 R8 2.06526 0.00005 -0.00051 0.00001 -0.00050 2.06477 R9 2.06773 -0.00006 -0.00009 -0.00009 -0.00019 2.06754 R10 2.59587 -0.00003 -0.00191 0.00071 -0.00120 2.59467 R11 2.06009 -0.00005 0.00015 -0.00021 -0.00006 2.06003 R12 2.05772 0.00005 0.00016 0.00003 0.00020 2.05792 R13 2.06208 0.00001 -0.00011 0.00020 0.00009 2.06217 R14 2.06077 0.00002 -0.00009 0.00013 0.00004 2.06081 R15 2.05729 0.00004 0.00015 0.00000 0.00015 2.05744 R16 2.05993 -0.00001 0.00005 -0.00003 0.00002 2.05995 R17 1.82761 -0.00042 -0.00005 -0.00018 -0.00023 1.82738 A1 1.89202 0.00002 -0.00025 0.00024 -0.00001 1.89202 A2 1.92210 0.00004 0.00073 -0.00041 0.00032 1.92241 A3 1.92219 0.00000 0.00066 -0.00028 0.00037 1.92256 A4 1.91604 -0.00004 -0.00039 0.00026 -0.00014 1.91590 A5 1.89820 -0.00003 -0.00078 0.00016 -0.00061 1.89759 A6 1.91302 0.00000 0.00000 0.00005 0.00005 1.91307 A7 1.90480 0.00003 0.00018 -0.00017 0.00001 1.90481 A8 1.90059 -0.00007 0.00032 -0.00038 -0.00006 1.90053 A9 1.90734 -0.00002 0.00039 -0.00044 -0.00005 1.90729 A10 1.91454 0.00001 -0.00023 0.00014 -0.00009 1.91445 A11 1.92129 0.00000 -0.00024 0.00010 -0.00013 1.92116 A12 1.91508 0.00005 -0.00041 0.00073 0.00032 1.91540 A13 1.83171 0.00013 -0.00080 0.00047 -0.00036 1.83135 A14 1.84845 0.00015 -0.00119 0.00122 0.00004 1.84849 A15 1.92868 -0.00048 0.00212 0.00072 0.00285 1.93153 A16 1.92584 -0.00006 0.00096 -0.00035 0.00063 1.92647 A17 1.91925 0.00014 -0.00238 -0.00125 -0.00363 1.91562 A18 2.00126 0.00011 0.00113 -0.00060 0.00059 2.00185 A19 1.90051 0.00001 0.00019 0.00015 0.00034 1.90086 A20 1.89674 -0.00004 0.00134 -0.00082 0.00052 1.89726 A21 1.90341 0.00004 0.00037 0.00010 0.00048 1.90389 A22 1.91745 0.00005 -0.00148 0.00083 -0.00065 1.91679 A23 1.91517 -0.00003 -0.00043 -0.00012 -0.00054 1.91463 A24 1.93015 -0.00002 0.00004 -0.00015 -0.00011 1.93004 A25 1.89846 0.00003 0.00013 0.00020 0.00033 1.89879 A26 1.89338 -0.00002 0.00023 -0.00044 -0.00021 1.89317 A27 1.89690 0.00007 0.00023 0.00051 0.00074 1.89764 A28 1.92050 0.00000 -0.00041 0.00026 -0.00014 1.92035 A29 1.92076 -0.00004 -0.00015 -0.00019 -0.00035 1.92041 A30 1.93313 -0.00003 -0.00001 -0.00034 -0.00035 1.93279 A31 1.94496 -0.00001 0.00083 -0.00025 0.00058 1.94554 D1 1.01631 0.00000 0.00084 -0.00382 -0.00298 1.01333 D2 3.10589 -0.00002 0.00086 -0.00398 -0.00312 3.10277 D3 -1.08555 -0.00001 0.00078 -0.00358 -0.00280 -1.08835 D4 3.11281 -0.00001 0.00065 -0.00361 -0.00296 3.10985 D5 -1.08080 -0.00003 0.00067 -0.00377 -0.00310 -1.08390 D6 1.01095 -0.00002 0.00059 -0.00336 -0.00278 1.00817 D7 -1.05853 0.00002 0.00154 -0.00400 -0.00245 -1.06098 D8 1.03105 0.00000 0.00156 -0.00416 -0.00259 1.02845 D9 3.12279 0.00001 0.00148 -0.00376 -0.00227 3.12052 D10 -1.04807 -0.00001 -0.00328 -0.00214 -0.00542 -1.05349 D11 0.98976 0.00005 -0.00308 -0.00178 -0.00485 0.98491 D12 -3.11629 0.00000 -0.00107 -0.00129 -0.00237 -3.11866 D13 3.13484 -0.00005 -0.00379 -0.00193 -0.00573 3.12911 D14 -1.11052 0.00001 -0.00359 -0.00158 -0.00516 -1.11567 D15 1.06662 -0.00004 -0.00158 -0.00109 -0.00267 1.06394 D16 1.04185 -0.00001 -0.00308 -0.00225 -0.00533 1.03652 D17 3.07968 0.00005 -0.00288 -0.00189 -0.00476 3.07492 D18 -1.02637 -0.00001 -0.00087 -0.00140 -0.00228 -1.02865 D19 1.05727 0.00000 -0.00074 0.00008 -0.00066 1.05661 D20 -3.13761 0.00003 -0.00163 0.00069 -0.00094 -3.13855 D21 -1.03221 0.00001 -0.00056 0.00008 -0.00048 -1.03269 D22 3.13920 0.00003 -0.00084 0.00028 -0.00055 3.13865 D23 -1.05568 0.00006 -0.00172 0.00089 -0.00084 -1.05652 D24 1.04972 0.00004 -0.00066 0.00028 -0.00038 1.04935 D25 -1.06005 -0.00003 -0.00202 0.00067 -0.00136 -1.06141 D26 1.02825 0.00001 -0.00291 0.00127 -0.00164 1.02661 D27 3.13366 -0.00002 -0.00185 0.00067 -0.00118 3.13248 D28 0.97177 -0.00003 -0.00263 -0.00401 -0.00664 0.96513 D29 3.06060 -0.00002 -0.00291 -0.00383 -0.00674 3.05386 D30 -1.11943 -0.00003 -0.00265 -0.00419 -0.00684 -1.12627 D31 -1.09929 -0.00004 -0.00225 -0.00423 -0.00648 -1.10577 D32 0.98954 -0.00003 -0.00253 -0.00405 -0.00658 0.98296 D33 3.09270 -0.00004 -0.00227 -0.00442 -0.00669 3.08601 D34 3.08904 0.00002 -0.00130 -0.00467 -0.00597 3.08307 D35 -1.10532 0.00003 -0.00158 -0.00449 -0.00607 -1.11139 D36 0.99784 0.00002 -0.00132 -0.00486 -0.00618 0.99166 D37 -1.83829 0.00014 0.04392 0.00448 0.04841 -1.78988 D38 2.43084 0.00018 0.04514 0.00423 0.04933 2.48017 D39 0.24891 0.00005 0.04478 0.00618 0.05098 0.29989 Item Value Threshold Converged? Maximum Force 0.000593 0.000015 NO RMS Force 0.000107 0.000010 NO Maximum Displacement 0.053568 0.000060 NO RMS Displacement 0.008078 0.000040 NO Predicted change in Energy=-9.254682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.473957 -0.428448 -0.212401 2 6 0 -0.061783 -0.967188 1.084935 3 1 0 -0.636375 -1.872677 0.886020 4 1 0 0.775586 -1.200633 1.742870 5 1 0 -0.698624 -0.214639 1.551851 6 6 0 -0.725746 -0.152821 -1.162247 7 1 0 -1.209296 -1.123726 -1.293997 8 1 0 -1.385969 0.531280 -0.620807 9 6 0 1.233888 0.846449 0.030556 10 1 0 2.068907 0.637997 0.699622 11 1 0 1.608023 1.217069 -0.922644 12 1 0 0.566965 1.577107 0.491187 13 6 0 1.382376 -1.443730 -0.861433 14 1 0 0.836380 -2.380660 -0.976836 15 1 0 1.682407 -1.064418 -1.836872 16 1 0 2.252034 -1.594705 -0.221768 17 8 0 -0.285560 0.314940 -2.375787 18 1 0 -0.405322 1.271554 -2.450981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503442 0.000000 3 H 2.127243 1.090704 0.000000 4 H 2.123754 1.090211 1.783106 0.000000 5 H 2.129142 1.090828 1.787819 1.783807 0.000000 6 C 1.554820 2.480699 2.676059 3.433892 2.714938 7 H 2.118159 2.645866 2.375213 3.628805 3.030854 8 H 2.132416 2.628389 2.934524 3.641265 2.397766 9 C 1.503957 2.465717 3.409303 2.707878 2.678591 10 H 2.124373 2.695353 3.695509 2.478226 3.018694 11 H 2.120915 3.404352 4.225533 3.693670 3.673355 12 H 2.127426 2.687248 3.674906 3.053862 2.436612 13 C 1.509061 2.470028 2.704246 2.685085 3.415431 14 H 2.127637 2.656219 2.428433 2.965292 3.666353 15 H 2.122196 3.404205 3.666630 3.695325 4.227869 16 H 2.126452 2.730385 3.106022 2.488975 3.709001 17 O 2.410338 3.697368 3.943111 4.515122 3.984648 18 H 2.945231 4.199130 4.590769 5.009455 4.279891 6 7 8 9 10 6 C 0.000000 7 H 1.092627 0.000000 8 H 1.094096 1.795395 0.000000 9 C 2.502296 3.406637 2.717950 0.000000 10 H 3.449933 4.221943 3.700147 1.090119 0.000000 11 H 2.716706 3.681645 3.086325 1.089003 1.783112 12 H 2.719853 3.692761 2.478757 1.091251 1.783592 13 C 2.490204 2.646937 3.409150 2.462237 2.691061 14 H 2.727248 2.421831 3.680352 3.403980 3.666323 15 H 2.661828 2.942818 3.666060 2.709218 3.079188 16 H 3.439579 3.654079 4.232506 2.656975 2.422283 17 O 1.373042 2.023195 2.082705 2.895118 3.886647 18 H 1.947396 2.778913 2.204362 3.004289 4.055799 11 12 13 14 15 11 H 0.000000 12 H 1.792302 0.000000 13 C 2.671052 3.408803 0.000000 14 H 3.679949 4.229846 1.090535 0.000000 15 H 2.458969 3.693470 1.088750 1.785473 0.000000 16 H 2.968510 3.661715 1.090077 1.786596 1.792829 17 O 2.551689 3.246445 2.858006 3.237603 2.462915 18 H 2.528308 3.113689 3.618743 4.129600 3.192571 16 17 18 16 H 0.000000 17 O 3.837437 0.000000 18 H 4.499597 0.967010 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400864 -0.009787 0.002178 2 6 0 1.570207 0.584157 -0.732809 3 1 0 1.535309 1.670504 -0.641887 4 1 0 2.493024 0.208005 -0.290678 5 1 0 1.520107 0.294549 -1.783297 6 6 0 -0.906919 0.577320 -0.599881 7 1 0 -0.831243 1.655501 -0.439779 8 1 0 -0.874349 0.347710 -1.669117 9 6 0 0.402016 -1.506439 -0.145871 10 1 0 1.325134 -1.902639 0.277495 11 1 0 -0.454306 -1.911198 0.391538 12 1 0 0.344751 -1.760190 -1.205663 13 6 0 0.466848 0.354505 1.465121 14 1 0 0.525637 1.439771 1.554613 15 1 0 -0.435146 -0.011533 1.952767 16 1 0 1.354497 -0.104679 1.900435 17 8 0 -2.006885 0.086324 0.059090 18 1 0 -2.447303 -0.605143 -0.453758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522076 2.6782403 2.6713034 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8553080768 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003924 0.000011 0.000207 Ang= -0.45 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394703315 A.U. after 10 cycles NFock= 10 Conv=0.99D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000271966 0.000031660 -0.000418222 2 6 -0.000089906 -0.000015471 0.000135381 3 1 0.000010166 0.000001775 -0.000009861 4 1 0.000014123 -0.000005392 -0.000028564 5 1 0.000007935 -0.000006720 -0.000020303 6 6 0.000292913 -0.000108662 0.000274104 7 1 -0.000097770 -0.000014003 -0.000001790 8 1 -0.000016614 0.000049969 0.000027787 9 6 0.000085812 0.000084816 0.000059837 10 1 -0.000033050 0.000004593 -0.000003971 11 1 0.000005375 -0.000018706 -0.000018614 12 1 -0.000011679 -0.000004376 0.000007347 13 6 0.000016722 0.000008150 -0.000014711 14 1 0.000002938 -0.000005835 0.000017078 15 1 0.000002682 0.000002471 -0.000002062 16 1 -0.000003638 -0.000002112 -0.000010523 17 8 0.000210432 0.000192259 0.000026210 18 1 -0.000124475 -0.000194414 -0.000019125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418222 RMS 0.000107253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405100 RMS 0.000055145 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.81D-06 DEPred=-9.25D-06 R= 1.96D-01 Trust test= 1.96D-01 RLast= 8.97D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00190 0.00246 0.00313 0.00395 0.00497 Eigenvalues --- 0.04522 0.04854 0.04965 0.05624 0.05702 Eigenvalues --- 0.05805 0.05827 0.05873 0.05886 0.06013 Eigenvalues --- 0.06275 0.10396 0.13469 0.13853 0.14485 Eigenvalues --- 0.15028 0.15978 0.15996 0.16000 0.16001 Eigenvalues --- 0.16010 0.16024 0.16103 0.16334 0.16802 Eigenvalues --- 0.24875 0.27240 0.31290 0.31426 0.32175 Eigenvalues --- 0.34625 0.34742 0.34780 0.34782 0.34782 Eigenvalues --- 0.34784 0.34787 0.34805 0.34817 0.34910 Eigenvalues --- 0.34980 0.38997 0.54048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.14239712D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77996 0.18042 -0.05943 0.00125 0.09780 Iteration 1 RMS(Cart)= 0.00692195 RMS(Int)= 0.00017824 Iteration 2 RMS(Cart)= 0.00018181 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84109 0.00010 0.00043 0.00021 0.00064 2.84173 R2 2.93818 -0.00041 -0.00403 -0.00071 -0.00474 2.93344 R3 2.84207 0.00009 0.00069 0.00029 0.00098 2.84305 R4 2.85171 0.00001 0.00034 0.00010 0.00044 2.85215 R5 2.06113 -0.00001 -0.00003 0.00000 -0.00003 2.06110 R6 2.06020 -0.00001 -0.00007 0.00000 -0.00007 2.06013 R7 2.06137 -0.00002 -0.00002 -0.00006 -0.00008 2.06129 R8 2.06477 0.00006 0.00060 0.00006 0.00066 2.06542 R9 2.06754 0.00006 0.00008 0.00008 0.00016 2.06770 R10 2.59467 0.00002 0.00187 -0.00016 0.00170 2.59638 R11 2.06003 -0.00003 -0.00006 -0.00008 -0.00014 2.05989 R12 2.05792 0.00001 -0.00017 0.00005 -0.00011 2.05781 R13 2.06217 0.00001 -0.00003 -0.00001 -0.00004 2.06212 R14 2.06081 0.00000 0.00001 0.00000 0.00001 2.06082 R15 2.05744 0.00000 -0.00008 0.00002 -0.00006 2.05738 R16 2.05995 -0.00001 -0.00003 -0.00003 -0.00006 2.05989 R17 1.82738 -0.00018 0.00009 -0.00049 -0.00040 1.82698 A1 1.89202 -0.00002 0.00031 -0.00015 0.00015 1.89217 A2 1.92241 -0.00001 -0.00022 0.00002 -0.00019 1.92222 A3 1.92256 0.00001 -0.00033 -0.00007 -0.00040 1.92216 A4 1.91590 0.00002 0.00000 0.00014 0.00014 1.91604 A5 1.89759 0.00000 0.00038 0.00005 0.00043 1.89802 A6 1.91307 -0.00001 -0.00013 0.00001 -0.00012 1.91295 A7 1.90481 -0.00001 -0.00004 -0.00001 -0.00005 1.90476 A8 1.90053 -0.00004 -0.00029 -0.00022 -0.00050 1.90002 A9 1.90729 -0.00001 -0.00015 0.00002 -0.00013 1.90716 A10 1.91445 0.00001 0.00016 -0.00004 0.00012 1.91457 A11 1.92116 0.00001 0.00016 0.00008 0.00023 1.92140 A12 1.91540 0.00003 0.00016 0.00016 0.00032 1.91572 A13 1.83135 0.00004 0.00113 0.00021 0.00132 1.83267 A14 1.84849 0.00005 0.00072 0.00036 0.00111 1.84960 A15 1.93153 -0.00009 -0.00441 0.00004 -0.00436 1.92717 A16 1.92647 -0.00003 -0.00059 -0.00025 -0.00083 1.92564 A17 1.91562 0.00002 0.00400 -0.00032 0.00366 1.91928 A18 2.00185 0.00001 -0.00092 0.00000 -0.00090 2.00096 A19 1.90086 0.00000 -0.00042 0.00000 -0.00043 1.90043 A20 1.89726 -0.00003 -0.00066 0.00008 -0.00057 1.89668 A21 1.90389 -0.00001 -0.00048 0.00007 -0.00042 1.90347 A22 1.91679 0.00001 0.00136 -0.00012 0.00125 1.91804 A23 1.91463 0.00000 0.00046 -0.00018 0.00028 1.91490 A24 1.93004 0.00002 -0.00029 0.00016 -0.00013 1.92991 A25 1.89879 -0.00001 -0.00016 0.00004 -0.00012 1.89867 A26 1.89317 0.00000 0.00011 0.00005 0.00016 1.89333 A27 1.89764 0.00001 -0.00044 0.00015 -0.00029 1.89735 A28 1.92035 0.00001 0.00020 0.00005 0.00025 1.92060 A29 1.92041 -0.00001 0.00022 -0.00019 0.00003 1.92044 A30 1.93279 0.00000 0.00004 -0.00008 -0.00004 1.93275 A31 1.94554 -0.00005 -0.00074 -0.00009 -0.00083 1.94471 D1 1.01333 0.00000 0.00069 0.00050 0.00119 1.01452 D2 3.10277 -0.00001 0.00069 0.00032 0.00101 3.10377 D3 -1.08835 0.00000 0.00062 0.00040 0.00101 -1.08734 D4 3.10985 0.00001 0.00075 0.00059 0.00134 3.11119 D5 -1.08390 0.00000 0.00075 0.00041 0.00116 -1.08274 D6 1.00817 0.00000 0.00068 0.00049 0.00116 1.00933 D7 -1.06098 0.00000 0.00023 0.00057 0.00080 -1.06018 D8 1.02845 -0.00001 0.00023 0.00039 0.00062 1.02908 D9 3.12052 0.00000 0.00016 0.00047 0.00063 3.12115 D10 -1.05349 0.00000 0.00504 -0.00060 0.00445 -1.04905 D11 0.98491 0.00001 0.00522 -0.00062 0.00460 0.98951 D12 -3.11866 -0.00001 0.00194 -0.00036 0.00158 -3.11709 D13 3.12911 0.00001 0.00512 -0.00062 0.00451 3.13362 D14 -1.11567 0.00001 0.00529 -0.00064 0.00466 -1.11101 D15 1.06394 0.00000 0.00202 -0.00038 0.00163 1.06558 D16 1.03652 0.00001 0.00504 -0.00074 0.00431 1.04083 D17 3.07492 0.00001 0.00522 -0.00076 0.00446 3.07938 D18 -1.02865 0.00000 0.00194 -0.00050 0.00144 -1.02721 D19 1.05661 0.00000 0.00278 -0.00178 0.00099 1.05761 D20 -3.13855 0.00000 0.00379 -0.00188 0.00191 -3.13664 D21 -1.03269 0.00001 0.00276 -0.00160 0.00116 -1.03153 D22 3.13865 -0.00001 0.00302 -0.00187 0.00115 3.13980 D23 -1.05652 -0.00001 0.00403 -0.00196 0.00207 -1.05445 D24 1.04935 -0.00001 0.00300 -0.00169 0.00131 1.05066 D25 -1.06141 -0.00001 0.00341 -0.00172 0.00169 -1.05972 D26 1.02661 -0.00001 0.00442 -0.00181 0.00261 1.02922 D27 3.13248 0.00000 0.00339 -0.00153 0.00185 3.13433 D28 0.96513 -0.00001 0.00252 -0.00085 0.00167 0.96680 D29 3.05386 0.00000 0.00274 -0.00075 0.00199 3.05585 D30 -1.12627 0.00000 0.00260 -0.00073 0.00187 -1.12440 D31 -1.10577 0.00000 0.00211 -0.00066 0.00145 -1.10431 D32 0.98296 0.00001 0.00233 -0.00055 0.00178 0.98474 D33 3.08601 0.00001 0.00219 -0.00053 0.00166 3.08767 D34 3.08307 -0.00002 0.00196 -0.00086 0.00110 3.08416 D35 -1.11139 -0.00001 0.00217 -0.00075 0.00142 -1.10997 D36 0.99166 -0.00001 0.00204 -0.00074 0.00130 0.99296 D37 -1.78988 -0.00008 -0.04771 -0.00008 -0.04775 -1.83763 D38 2.48017 -0.00009 -0.04879 -0.00017 -0.04898 2.43119 D39 0.29989 -0.00008 -0.05056 0.00043 -0.05015 0.24974 Item Value Threshold Converged? Maximum Force 0.000405 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.047187 0.000060 NO RMS Displacement 0.006939 0.000040 NO Predicted change in Energy=-9.139361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.474565 -0.428136 -0.212218 2 6 0 -0.062391 -0.967856 1.084600 3 1 0 -0.636563 -1.873350 0.884584 4 1 0 0.774742 -1.201470 1.742712 5 1 0 -0.699657 -0.215591 1.551299 6 6 0 -0.722344 -0.150995 -1.161044 7 1 0 -1.210499 -1.120189 -1.291277 8 1 0 -1.380791 0.536955 -0.622150 9 6 0 1.235761 0.846228 0.032787 10 1 0 2.070630 0.635587 0.701237 11 1 0 1.608826 1.218194 -0.920241 12 1 0 0.569221 1.576215 0.494982 13 6 0 1.382988 -1.443814 -0.861164 14 1 0 0.835828 -2.379762 -0.979015 15 1 0 1.685774 -1.063415 -1.835293 16 1 0 2.250961 -1.596907 -0.219770 17 8 0 -0.274910 0.315635 -2.373389 18 1 0 -0.430292 1.265422 -2.465369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503781 0.000000 3 H 2.127493 1.090688 0.000000 4 H 2.123653 1.090174 1.783140 0.000000 5 H 2.129311 1.090788 1.787920 1.783942 0.000000 6 C 1.552311 2.479055 2.675530 3.431699 2.713207 7 H 2.117250 2.643133 2.372978 3.626690 3.026466 8 H 2.131148 2.629758 2.938314 3.641567 2.398781 9 C 1.504476 2.466254 3.409877 2.707295 2.679399 10 H 2.124460 2.695881 3.695576 2.477656 3.020199 11 H 2.120907 3.404580 4.225732 3.693479 3.673328 12 H 2.127561 2.686797 3.674943 3.051984 2.436478 13 C 1.509293 2.470153 2.703835 2.684933 3.415541 14 H 2.127753 2.656837 2.428453 2.966462 3.666584 15 H 2.122494 3.404554 3.667012 3.694747 4.228249 16 H 2.126422 2.729228 3.103839 2.487354 3.708217 17 O 2.405321 3.694618 3.941679 4.510617 3.983188 18 H 2.960337 4.210126 4.595283 5.024501 4.289473 6 7 8 9 10 6 C 0.000000 7 H 1.092975 0.000000 8 H 1.094182 1.795232 0.000000 9 C 2.500772 3.406484 2.714947 0.000000 10 H 3.447826 4.221217 3.697755 1.090046 0.000000 11 H 2.714225 3.681616 3.080707 1.088944 1.783784 12 H 2.719157 3.691710 2.476004 1.091229 1.783690 13 C 2.488720 2.648755 3.408672 2.462745 2.690327 14 H 2.725516 2.423115 3.680759 3.404511 3.666103 15 H 2.661983 2.947469 3.665613 2.709054 3.077127 16 H 3.437616 3.654737 4.231419 2.657692 2.421736 17 O 1.373944 2.026791 2.082977 2.890215 3.880368 18 H 1.947510 2.770984 2.198083 3.031871 4.083957 11 12 13 14 15 11 H 0.000000 12 H 1.792153 0.000000 13 C 2.672223 3.409094 0.000000 14 H 3.680525 4.230071 1.090537 0.000000 15 H 2.459467 3.693849 1.088719 1.785607 0.000000 16 H 2.971160 3.661670 1.090047 1.786594 1.792754 17 O 2.544546 3.244869 2.851510 3.231591 2.456747 18 H 2.558839 3.139952 3.633375 4.135175 3.209083 16 17 18 16 H 0.000000 17 O 3.830916 0.000000 18 H 4.519377 0.966798 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.399923 -0.009667 0.002240 2 6 0 1.571140 0.560907 -0.748794 3 1 0 1.537320 1.649504 -0.690367 4 1 0 2.492640 0.196985 -0.293957 5 1 0 1.522025 0.239909 -1.790123 6 6 0 -0.904501 0.558248 -0.618744 7 1 0 -0.827717 1.641653 -0.496552 8 1 0 -0.873640 0.292188 -1.679638 9 6 0 0.400854 -1.510686 -0.099686 10 1 0 1.322686 -1.893512 0.338346 11 1 0 -0.457790 -1.897760 0.446850 12 1 0 0.346616 -1.796487 -1.151427 13 6 0 0.464368 0.399373 1.453618 14 1 0 0.522211 1.486928 1.509749 15 1 0 -0.437517 0.047487 1.951703 16 1 0 1.352167 -0.045486 1.903191 17 8 0 -2.002819 0.086388 0.058578 18 1 0 -2.467077 -0.591892 -0.450439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531704 2.6814027 2.6751405 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9255663598 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.015280 0.000429 0.000382 Ang= 1.75 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394703703 A.U. after 11 cycles NFock= 11 Conv=0.38D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000081565 0.000063048 0.000005116 2 6 0.000011674 -0.000013715 0.000033024 3 1 0.000003213 0.000002195 -0.000006719 4 1 -0.000002464 -0.000006985 0.000004341 5 1 0.000006598 0.000008068 -0.000000563 6 6 0.000133555 0.000018037 0.000044046 7 1 0.000022064 -0.000015435 0.000023080 8 1 -0.000019468 -0.000065981 -0.000045812 9 6 0.000020183 0.000007262 -0.000009364 10 1 -0.000005116 -0.000006846 0.000001624 11 1 -0.000024439 -0.000019973 -0.000012683 12 1 -0.000004601 -0.000012637 0.000007716 13 6 0.000001764 -0.000000509 -0.000008730 14 1 -0.000005649 -0.000001372 0.000011023 15 1 0.000001824 0.000016662 0.000008899 16 1 0.000000610 -0.000002060 0.000003757 17 8 -0.000225342 0.000102177 -0.000112981 18 1 0.000167160 -0.000071937 0.000054227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225342 RMS 0.000053260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104597 RMS 0.000025474 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -3.88D-07 DEPred=-9.14D-07 R= 4.25D-01 Trust test= 4.25D-01 RLast= 8.63D-02 DXMaxT set to 1.54D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00208 0.00246 0.00337 0.00402 0.00522 Eigenvalues --- 0.04523 0.04869 0.04995 0.05700 0.05728 Eigenvalues --- 0.05790 0.05837 0.05870 0.05886 0.06039 Eigenvalues --- 0.06446 0.09699 0.13624 0.14206 0.14491 Eigenvalues --- 0.15431 0.15951 0.15997 0.15999 0.16000 Eigenvalues --- 0.16019 0.16094 0.16243 0.16686 0.16807 Eigenvalues --- 0.21611 0.30872 0.31283 0.31681 0.32484 Eigenvalues --- 0.34593 0.34719 0.34779 0.34782 0.34782 Eigenvalues --- 0.34784 0.34808 0.34815 0.34823 0.34923 Eigenvalues --- 0.35094 0.40151 0.54684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.53249157D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71200 0.48613 -0.18423 -0.02852 0.01463 Iteration 1 RMS(Cart)= 0.00344021 RMS(Int)= 0.00004049 Iteration 2 RMS(Cart)= 0.00004120 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84173 0.00002 -0.00015 0.00017 0.00002 2.84175 R2 2.93344 -0.00004 0.00160 -0.00060 0.00100 2.93444 R3 2.84305 -0.00004 -0.00035 0.00005 -0.00030 2.84275 R4 2.85215 -0.00002 -0.00027 0.00005 -0.00022 2.85193 R5 2.06110 0.00000 0.00002 -0.00002 0.00001 2.06111 R6 2.06013 0.00000 0.00002 0.00000 0.00002 2.06014 R7 2.06129 0.00000 0.00001 -0.00001 0.00000 2.06129 R8 2.06542 0.00000 -0.00026 0.00003 -0.00023 2.06520 R9 2.06770 -0.00005 -0.00009 0.00000 -0.00008 2.06762 R10 2.59638 0.00004 -0.00068 0.00018 -0.00050 2.59588 R11 2.05989 0.00000 0.00002 -0.00001 0.00001 2.05989 R12 2.05781 0.00000 0.00008 -0.00002 0.00006 2.05786 R13 2.06212 0.00000 0.00004 -0.00001 0.00003 2.06215 R14 2.06082 0.00000 0.00001 -0.00001 0.00000 2.06082 R15 2.05738 0.00000 0.00005 -0.00001 0.00004 2.05742 R16 2.05989 0.00000 0.00001 0.00000 0.00002 2.05991 R17 1.82698 -0.00010 0.00001 -0.00006 -0.00005 1.82693 A1 1.89217 0.00002 -0.00002 0.00006 0.00005 1.89222 A2 1.92222 0.00000 0.00016 -0.00016 0.00000 1.92222 A3 1.92216 -0.00001 0.00021 -0.00004 0.00017 1.92233 A4 1.91604 -0.00001 -0.00011 0.00013 0.00002 1.91606 A5 1.89802 -0.00001 -0.00029 0.00010 -0.00019 1.89784 A6 1.91295 0.00000 0.00004 -0.00009 -0.00005 1.91290 A7 1.90476 -0.00001 0.00002 -0.00014 -0.00011 1.90465 A8 1.90002 0.00001 0.00011 0.00000 0.00011 1.90014 A9 1.90716 -0.00001 0.00002 -0.00002 0.00000 1.90716 A10 1.91457 0.00000 -0.00005 0.00001 -0.00004 1.91453 A11 1.92140 0.00001 -0.00008 0.00007 -0.00001 1.92138 A12 1.91572 0.00000 -0.00002 0.00007 0.00005 1.91577 A13 1.83267 -0.00001 -0.00043 0.00015 -0.00027 1.83240 A14 1.84960 -0.00001 -0.00028 0.00003 -0.00025 1.84935 A15 1.92717 0.00006 0.00166 0.00031 0.00198 1.92915 A16 1.92564 -0.00001 0.00036 -0.00027 0.00008 1.92572 A17 1.91928 0.00000 -0.00164 -0.00001 -0.00165 1.91763 A18 2.00096 -0.00002 0.00035 -0.00017 0.00018 2.00113 A19 1.90043 0.00000 0.00022 -0.00009 0.00013 1.90056 A20 1.89668 -0.00004 0.00016 -0.00008 0.00008 1.89677 A21 1.90347 -0.00001 0.00020 -0.00011 0.00010 1.90357 A22 1.91804 0.00002 -0.00043 0.00006 -0.00037 1.91766 A23 1.91490 0.00001 -0.00017 0.00005 -0.00012 1.91479 A24 1.92991 0.00002 0.00003 0.00016 0.00019 1.93010 A25 1.89867 -0.00001 0.00010 -0.00007 0.00002 1.89870 A26 1.89333 -0.00002 -0.00013 0.00003 -0.00010 1.89323 A27 1.89735 0.00000 0.00024 -0.00005 0.00019 1.89754 A28 1.92060 0.00002 -0.00007 0.00010 0.00003 1.92063 A29 1.92044 0.00000 -0.00007 -0.00002 -0.00009 1.92036 A30 1.93275 0.00001 -0.00006 0.00001 -0.00004 1.93270 A31 1.94471 0.00004 0.00035 -0.00002 0.00034 1.94505 D1 1.01452 0.00000 -0.00112 -0.00036 -0.00148 1.01304 D2 3.10377 0.00000 -0.00111 -0.00042 -0.00153 3.10225 D3 -1.08734 0.00000 -0.00105 -0.00035 -0.00140 -1.08874 D4 3.11119 0.00000 -0.00118 -0.00025 -0.00143 3.10976 D5 -1.08274 0.00000 -0.00116 -0.00031 -0.00147 -1.08421 D6 1.00933 0.00000 -0.00110 -0.00024 -0.00134 1.00799 D7 -1.06018 0.00000 -0.00089 -0.00049 -0.00138 -1.06156 D8 1.02908 0.00000 -0.00087 -0.00055 -0.00143 1.02765 D9 3.12115 0.00000 -0.00081 -0.00048 -0.00130 3.11985 D10 -1.04905 0.00002 -0.00183 0.00001 -0.00182 -1.05087 D11 0.98951 -0.00001 -0.00175 -0.00022 -0.00197 0.98754 D12 -3.11709 0.00000 -0.00050 -0.00022 -0.00072 -3.11781 D13 3.13362 0.00001 -0.00195 0.00008 -0.00186 3.13176 D14 -1.11101 -0.00002 -0.00186 -0.00014 -0.00201 -1.11302 D15 1.06558 -0.00001 -0.00061 -0.00015 -0.00076 1.06482 D16 1.04083 0.00002 -0.00176 0.00005 -0.00170 1.03913 D17 3.07938 -0.00001 -0.00167 -0.00017 -0.00185 3.07753 D18 -1.02721 0.00000 -0.00042 -0.00018 -0.00060 -1.02781 D19 1.05761 -0.00001 -0.00031 -0.00080 -0.00111 1.05650 D20 -3.13664 0.00000 -0.00061 -0.00083 -0.00144 -3.13808 D21 -1.03153 -0.00001 -0.00035 -0.00075 -0.00110 -1.03264 D22 3.13980 0.00001 -0.00030 -0.00074 -0.00104 3.13876 D23 -1.05445 0.00002 -0.00060 -0.00077 -0.00137 -1.05582 D24 1.05066 0.00001 -0.00035 -0.00069 -0.00103 1.04963 D25 -1.05972 0.00000 -0.00070 -0.00059 -0.00129 -1.06100 D26 1.02922 0.00000 -0.00100 -0.00062 -0.00162 1.02760 D27 3.13433 0.00000 -0.00074 -0.00054 -0.00128 3.13305 D28 0.96680 0.00001 -0.00163 0.00041 -0.00123 0.96557 D29 3.05585 0.00001 -0.00174 0.00050 -0.00124 3.05461 D30 -1.12440 0.00001 -0.00175 0.00050 -0.00125 -1.12565 D31 -1.10431 -0.00001 -0.00156 0.00029 -0.00127 -1.10558 D32 0.98474 -0.00001 -0.00167 0.00038 -0.00128 0.98346 D33 3.08767 -0.00001 -0.00167 0.00038 -0.00129 3.08638 D34 3.08416 0.00000 -0.00128 0.00012 -0.00115 3.08301 D35 -1.10997 0.00001 -0.00138 0.00022 -0.00117 -1.11114 D36 0.99296 0.00001 -0.00139 0.00022 -0.00117 0.99178 D37 -1.83763 0.00009 0.02231 0.00051 0.02283 -1.81480 D38 2.43119 0.00007 0.02283 0.00015 0.02298 2.45417 D39 0.24974 0.00010 0.02342 0.00066 0.02408 0.27382 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.023315 0.000060 NO RMS Displacement 0.003437 0.000040 NO Predicted change in Energy=-3.236134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.474070 -0.428253 -0.212443 2 6 0 -0.062181 -0.967603 1.084831 3 1 0 -0.637210 -1.872634 0.885161 4 1 0 0.775271 -1.201976 1.742279 5 1 0 -0.698521 -0.214891 1.552070 6 6 0 -0.723658 -0.152060 -1.161374 7 1 0 -1.210008 -1.121932 -1.292316 8 1 0 -1.383091 0.534198 -0.621619 9 6 0 1.234701 0.846436 0.031661 10 1 0 2.069277 0.636853 0.700814 11 1 0 1.608555 1.217418 -0.921477 12 1 0 0.567766 1.576798 0.492725 13 6 0 1.382635 -1.443619 -0.861406 14 1 0 0.836301 -2.380262 -0.977577 15 1 0 1.683733 -1.063856 -1.836330 16 1 0 2.251667 -1.595264 -0.221085 17 8 0 -0.279504 0.315137 -2.374407 18 1 0 -0.417955 1.268262 -2.458238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503789 0.000000 3 H 2.127420 1.090692 0.000000 4 H 2.123749 1.090182 1.783126 0.000000 5 H 2.129319 1.090787 1.787915 1.783979 0.000000 6 C 1.552838 2.479536 2.675099 3.432247 2.714288 7 H 2.117412 2.644267 2.373406 3.627190 3.029005 8 H 2.131382 2.629102 2.935910 3.641544 2.398894 9 C 1.504320 2.466132 3.409672 2.708004 2.678695 10 H 2.124423 2.695340 3.695481 2.477982 3.018412 11 H 2.120853 3.404547 4.225615 3.693701 3.673220 12 H 2.127504 2.687266 3.674855 3.053855 2.436359 13 C 1.509175 2.470207 2.704501 2.684485 3.415531 14 H 2.127670 2.656389 2.428727 2.964743 3.666555 15 H 2.122330 3.404506 3.667072 3.694702 4.228136 16 H 2.126462 2.730067 3.105854 2.487815 3.708520 17 O 2.407196 3.695805 3.941965 4.512349 3.984185 18 H 2.952536 4.204640 4.592562 5.016992 4.284977 6 7 8 9 10 6 C 0.000000 7 H 1.092855 0.000000 8 H 1.094139 1.795149 0.000000 9 C 2.501099 3.406462 2.716082 0.000000 10 H 3.448277 4.221326 3.698406 1.090049 0.000000 11 H 2.715187 3.681626 3.083286 1.088974 1.783577 12 H 2.718965 3.691882 2.476817 1.091243 1.783629 13 C 2.488890 2.647822 3.408592 2.462479 2.690793 14 H 2.726195 2.422774 3.680556 3.404242 3.666089 15 H 2.661291 2.945006 3.665340 2.709287 3.078660 16 H 3.437956 3.654418 4.231608 2.657066 2.421881 17 O 1.373679 2.025321 2.082825 2.892103 3.882944 18 H 1.947466 2.774842 2.200797 3.018079 4.069964 11 12 13 14 15 11 H 0.000000 12 H 1.792307 0.000000 13 C 2.671285 3.408900 0.000000 14 H 3.680057 4.229920 1.090540 0.000000 15 H 2.459028 3.693634 1.088741 1.785643 0.000000 16 H 2.969060 3.661561 1.090057 1.786550 1.792751 17 O 2.547526 3.245012 2.853963 3.234398 2.458750 18 H 2.543809 3.126504 3.625781 4.132462 3.200412 16 17 18 16 H 0.000000 17 O 3.833178 0.000000 18 H 4.509048 0.966769 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400140 -0.009680 0.002224 2 6 0 1.571081 0.569942 -0.742300 3 1 0 1.536420 1.657801 -0.671788 4 1 0 2.492837 0.201733 -0.291430 5 1 0 1.522276 0.260504 -1.787137 6 6 0 -0.904994 0.566008 -0.611385 7 1 0 -0.828725 1.647532 -0.474192 8 1 0 -0.873422 0.314581 -1.675775 9 6 0 0.400968 -1.509194 -0.117931 10 1 0 1.323438 -1.897403 0.313984 11 1 0 -0.456644 -1.903046 0.425434 12 1 0 0.345153 -1.782295 -1.172973 13 6 0 0.464942 0.381579 1.458358 14 1 0 0.524047 1.468303 1.527737 15 1 0 -0.437452 0.024676 1.951979 16 1 0 1.352137 -0.069684 1.902735 17 8 0 -2.004470 0.086760 0.058292 18 1 0 -2.457269 -0.599032 -0.450928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530056 2.6804389 2.6738625 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9080427402 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.006029 -0.000064 -0.000085 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394707197 A.U. after 10 cycles NFock= 10 Conv=0.40D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000049032 0.000017179 -0.000024074 2 6 -0.000002863 -0.000009528 0.000006104 3 1 0.000002960 0.000000297 -0.000000316 4 1 0.000000052 0.000002083 -0.000000033 5 1 0.000002174 0.000003104 -0.000001960 6 6 0.000074410 0.000029343 0.000011379 7 1 -0.000003890 0.000002716 -0.000009141 8 1 -0.000019982 -0.000008873 -0.000000908 9 6 0.000009505 0.000017114 0.000006442 10 1 0.000001067 0.000000197 -0.000000516 11 1 -0.000001075 -0.000006734 0.000002697 12 1 -0.000000729 -0.000002509 0.000001279 13 6 0.000029387 -0.000023899 -0.000008081 14 1 -0.000000951 0.000000305 0.000000723 15 1 -0.000006364 -0.000000335 0.000006991 16 1 -0.000003242 0.000001134 0.000005146 17 8 -0.000037023 -0.000008968 -0.000002038 18 1 0.000005598 -0.000012625 0.000006305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074410 RMS 0.000016309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042108 RMS 0.000008091 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.49D-06 DEPred=-3.24D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 2.5816D+00 1.2393D-01 Trust test= 1.08D+00 RLast= 4.13D-02 DXMaxT set to 1.54D+00 ITU= 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00208 0.00246 0.00349 0.00385 0.00530 Eigenvalues --- 0.04528 0.04871 0.05005 0.05699 0.05729 Eigenvalues --- 0.05796 0.05836 0.05872 0.05884 0.06072 Eigenvalues --- 0.06380 0.09396 0.13634 0.14270 0.14500 Eigenvalues --- 0.15482 0.15936 0.15997 0.15999 0.16001 Eigenvalues --- 0.16018 0.16104 0.16261 0.16630 0.16791 Eigenvalues --- 0.21628 0.30558 0.31267 0.31595 0.32487 Eigenvalues --- 0.34574 0.34710 0.34779 0.34782 0.34782 Eigenvalues --- 0.34784 0.34813 0.34822 0.34822 0.34930 Eigenvalues --- 0.35123 0.39825 0.53679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.30419492D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08796 -0.08114 -0.01066 -0.00299 0.00683 Iteration 1 RMS(Cart)= 0.00022264 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84175 0.00000 -0.00001 0.00003 0.00002 2.84177 R2 2.93444 -0.00002 0.00008 -0.00012 -0.00005 2.93439 R3 2.84275 0.00001 -0.00002 0.00006 0.00003 2.84279 R4 2.85193 0.00002 0.00000 0.00007 0.00006 2.85199 R5 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R6 2.06014 0.00000 0.00001 -0.00001 0.00000 2.06014 R7 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R8 2.06520 0.00000 -0.00001 0.00000 -0.00001 2.06519 R9 2.06762 0.00001 -0.00001 0.00003 0.00002 2.06765 R10 2.59588 -0.00002 -0.00003 -0.00007 -0.00010 2.59578 R11 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.05786 -0.00001 0.00001 -0.00002 -0.00001 2.05786 R13 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R14 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R15 2.05742 -0.00001 -0.00001 -0.00001 -0.00001 2.05741 R16 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R17 1.82693 -0.00001 -0.00004 0.00000 -0.00003 1.82690 A1 1.89222 0.00000 0.00000 -0.00003 -0.00003 1.89219 A2 1.92222 0.00000 0.00001 -0.00003 -0.00002 1.92220 A3 1.92233 -0.00001 -0.00001 -0.00005 -0.00005 1.92228 A4 1.91606 0.00000 -0.00001 0.00006 0.00005 1.91611 A5 1.89784 0.00001 0.00000 0.00005 0.00005 1.89789 A6 1.91290 0.00000 0.00000 -0.00001 -0.00001 1.91289 A7 1.90465 0.00000 -0.00001 0.00002 0.00001 1.90466 A8 1.90014 0.00000 0.00001 -0.00003 -0.00002 1.90012 A9 1.90716 0.00000 0.00000 -0.00003 -0.00003 1.90714 A10 1.91453 0.00000 -0.00001 0.00001 0.00000 1.91453 A11 1.92138 0.00000 0.00001 0.00002 0.00003 1.92141 A12 1.91577 0.00000 0.00000 0.00001 0.00000 1.91577 A13 1.83240 0.00000 -0.00001 0.00001 -0.00001 1.83239 A14 1.84935 0.00000 -0.00001 0.00009 0.00008 1.84943 A15 1.92915 0.00004 0.00017 0.00007 0.00024 1.92939 A16 1.92572 -0.00001 -0.00002 -0.00009 -0.00011 1.92561 A17 1.91763 -0.00002 -0.00009 -0.00016 -0.00026 1.91737 A18 2.00113 -0.00001 -0.00002 0.00009 0.00006 2.00120 A19 1.90056 0.00000 0.00003 -0.00002 0.00001 1.90057 A20 1.89677 -0.00001 -0.00003 0.00000 -0.00002 1.89674 A21 1.90357 0.00000 0.00001 0.00000 0.00001 1.90357 A22 1.91766 0.00000 -0.00004 0.00000 -0.00003 1.91763 A23 1.91479 0.00000 -0.00001 0.00001 0.00000 1.91478 A24 1.93010 0.00000 0.00004 0.00000 0.00004 1.93014 A25 1.89870 0.00000 -0.00001 0.00001 0.00000 1.89870 A26 1.89323 -0.00001 0.00000 -0.00004 -0.00004 1.89319 A27 1.89754 -0.00001 0.00000 -0.00001 -0.00001 1.89752 A28 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A29 1.92036 0.00000 -0.00001 0.00001 0.00001 1.92037 A30 1.93270 0.00001 0.00001 0.00004 0.00005 1.93275 A31 1.94505 -0.00001 0.00003 -0.00006 -0.00003 1.94501 D1 1.01304 0.00000 0.00000 0.00001 0.00001 1.01305 D2 3.10225 0.00000 0.00000 0.00001 0.00001 3.10226 D3 -1.08874 0.00000 0.00000 -0.00001 -0.00002 -1.08875 D4 3.10976 0.00000 0.00000 0.00004 0.00004 3.10981 D5 -1.08421 0.00000 -0.00001 0.00005 0.00004 -1.08417 D6 1.00799 0.00000 -0.00001 0.00002 0.00002 1.00801 D7 -1.06156 0.00000 0.00000 -0.00001 -0.00001 -1.06157 D8 1.02765 0.00000 0.00000 -0.00001 -0.00001 1.02764 D9 3.11985 0.00000 0.00000 -0.00003 -0.00004 3.11982 D10 -1.05087 0.00000 -0.00006 -0.00021 -0.00027 -1.05114 D11 0.98754 -0.00001 -0.00009 -0.00027 -0.00037 0.98717 D12 -3.11781 0.00001 -0.00003 -0.00006 -0.00009 -3.11789 D13 3.13176 0.00000 -0.00006 -0.00020 -0.00026 3.13149 D14 -1.11302 -0.00001 -0.00010 -0.00026 -0.00036 -1.11338 D15 1.06482 0.00001 -0.00003 -0.00005 -0.00008 1.06474 D16 1.03913 0.00000 -0.00006 -0.00026 -0.00032 1.03881 D17 3.07753 -0.00001 -0.00010 -0.00031 -0.00041 3.07712 D18 -1.02781 0.00000 -0.00003 -0.00010 -0.00014 -1.02795 D19 1.05650 0.00000 0.00009 -0.00013 -0.00003 1.05646 D20 -3.13808 0.00000 0.00005 -0.00013 -0.00008 -3.13816 D21 -1.03264 0.00000 0.00008 -0.00012 -0.00004 -1.03268 D22 3.13876 0.00000 0.00009 -0.00014 -0.00004 3.13871 D23 -1.05582 0.00000 0.00005 -0.00014 -0.00009 -1.05592 D24 1.04963 0.00000 0.00008 -0.00014 -0.00005 1.04957 D25 -1.06100 0.00001 0.00009 -0.00005 0.00005 -1.06096 D26 1.02760 0.00000 0.00005 -0.00005 0.00000 1.02760 D27 3.13305 0.00001 0.00009 -0.00005 0.00004 3.13309 D28 0.96557 0.00000 -0.00009 0.00000 -0.00009 0.96548 D29 3.05461 0.00000 -0.00008 -0.00003 -0.00011 3.05450 D30 -1.12565 0.00000 -0.00007 -0.00001 -0.00009 -1.12574 D31 -1.10558 0.00000 -0.00009 0.00003 -0.00006 -1.10564 D32 0.98346 0.00000 -0.00008 0.00000 -0.00008 0.98337 D33 3.08638 0.00000 -0.00007 0.00001 -0.00006 3.08632 D34 3.08301 0.00000 -0.00008 -0.00007 -0.00015 3.08286 D35 -1.11114 0.00000 -0.00008 -0.00010 -0.00017 -1.11131 D36 0.99178 0.00000 -0.00007 -0.00008 -0.00015 0.99163 D37 -1.81480 0.00000 0.00138 0.00003 0.00141 -1.81339 D38 2.45417 -0.00001 0.00135 0.00008 0.00143 2.45560 D39 0.27382 0.00002 0.00148 0.00026 0.00174 0.27555 Item Value Threshold Converged? Maximum Force 0.000042 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.001033 0.000060 NO RMS Displacement 0.000223 0.000040 NO Predicted change in Energy=-2.663817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.474046 -0.428229 -0.212506 2 6 0 -0.062197 -0.967556 1.084795 3 1 0 -0.637211 -1.872603 0.885161 4 1 0 0.775274 -1.201891 1.742232 5 1 0 -0.698522 -0.214816 1.552006 6 6 0 -0.723696 -0.152087 -1.161393 7 1 0 -1.209858 -1.122022 -1.292517 8 1 0 -1.383374 0.533882 -0.621543 9 6 0 1.234710 0.846461 0.031600 10 1 0 2.069271 0.636877 0.700772 11 1 0 1.608622 1.217374 -0.921537 12 1 0 0.567786 1.576851 0.492636 13 6 0 1.382645 -1.443664 -0.861391 14 1 0 0.836341 -2.380343 -0.977420 15 1 0 1.683645 -1.063990 -1.836371 16 1 0 2.251701 -1.595185 -0.221075 17 8 0 -0.279927 0.315196 -2.374472 18 1 0 -0.417408 1.268495 -2.457709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503801 0.000000 3 H 2.127435 1.090690 0.000000 4 H 2.123745 1.090181 1.783126 0.000000 5 H 2.129310 1.090786 1.787931 1.783978 0.000000 6 C 1.552812 2.479501 2.675077 3.432206 2.714240 7 H 2.117381 2.644352 2.373516 3.627235 3.029158 8 H 2.131426 2.628956 2.935657 3.641442 2.398726 9 C 1.504338 2.466139 3.409687 2.707968 2.678680 10 H 2.124446 2.695335 3.695475 2.477930 3.018387 11 H 2.120849 3.404544 4.225622 3.693641 3.673213 12 H 2.127524 2.687292 3.674891 3.053842 2.436365 13 C 1.509209 2.470199 2.704487 2.684438 3.415524 14 H 2.127698 2.656326 2.428655 2.964623 3.666511 15 H 2.122325 3.404478 3.667011 3.694666 4.228110 16 H 2.126481 2.730080 3.105887 2.487789 3.708511 17 O 2.407333 3.695860 3.941995 4.512456 3.984139 18 H 2.952033 4.204216 4.592340 5.016453 4.284513 6 7 8 9 10 6 C 0.000000 7 H 1.092850 0.000000 8 H 1.094151 1.795086 0.000000 9 C 2.501136 3.406483 2.716369 0.000000 10 H 3.448302 4.221329 3.698632 1.090050 0.000000 11 H 2.715264 3.681607 3.083698 1.088971 1.783553 12 H 2.719000 3.691978 2.477136 1.091243 1.783628 13 C 2.488944 2.647715 3.408676 2.462517 2.690810 14 H 2.726295 2.422722 3.680555 3.404274 3.666069 15 H 2.661288 2.944742 3.665462 2.709370 3.078758 16 H 3.437982 3.654349 4.231675 2.657020 2.421814 17 O 1.373625 2.025091 2.082829 2.892326 3.883212 18 H 1.947383 2.774927 2.200966 3.017327 4.069215 11 12 13 14 15 11 H 0.000000 12 H 1.792330 0.000000 13 C 2.671293 3.408943 0.000000 14 H 3.680096 4.229961 1.090540 0.000000 15 H 2.459101 3.693705 1.088733 1.785638 0.000000 16 H 2.968954 3.661525 1.090056 1.786555 1.792774 17 O 2.547855 3.245103 2.854321 3.234770 2.459131 18 H 2.543075 3.125735 3.625497 4.132452 3.200152 16 17 18 16 H 0.000000 17 O 3.833513 0.000000 18 H 4.508585 0.966752 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400116 -0.009683 0.002206 2 6 0 1.570938 0.570478 -0.742110 3 1 0 1.536252 1.658287 -0.670886 4 1 0 2.492761 0.202001 -0.291598 5 1 0 1.521988 0.261687 -1.787130 6 6 0 -0.905084 0.566356 -0.610865 7 1 0 -0.828955 1.647764 -0.472725 8 1 0 -0.873525 0.315984 -1.675517 9 6 0 0.401045 -1.509138 -0.118898 10 1 0 1.323611 -1.897557 0.312626 11 1 0 -0.456427 -1.903379 0.424400 12 1 0 0.345078 -1.781583 -1.174100 13 6 0 0.465185 0.380663 1.458609 14 1 0 0.524370 1.467341 1.528660 15 1 0 -0.437169 0.023513 1.952108 16 1 0 1.352429 -0.070941 1.902540 17 8 0 -2.004630 0.086752 0.058332 18 1 0 -2.456685 -0.599509 -0.450884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528642 2.6803242 2.6737313 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9056259806 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000320 -0.000048 -0.000020 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707235 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000024765 0.000006326 -0.000007078 2 6 0.000001077 -0.000002090 0.000003944 3 1 0.000001043 0.000001135 -0.000000979 4 1 -0.000000402 0.000001285 0.000001195 5 1 -0.000000125 0.000000879 0.000000366 6 6 0.000023162 -0.000008279 0.000009638 7 1 -0.000004706 -0.000001480 0.000002722 8 1 -0.000003241 -0.000000851 0.000000954 9 6 0.000003607 0.000005139 0.000002483 10 1 -0.000000449 -0.000000346 -0.000000326 11 1 0.000000312 -0.000001444 0.000000140 12 1 -0.000001524 -0.000001439 -0.000000918 13 6 0.000013680 -0.000008820 -0.000004392 14 1 -0.000001320 0.000001691 0.000000696 15 1 -0.000000912 -0.000000217 0.000001246 16 1 -0.000002314 0.000001808 0.000002195 17 8 -0.000002745 -0.000001794 -0.000006795 18 1 -0.000000377 0.000008497 -0.000005090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024765 RMS 0.000006067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012829 RMS 0.000003115 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.77D-08 DEPred=-2.66D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.85D-03 DXMaxT set to 1.54D+00 ITU= 0 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00211 0.00245 0.00351 0.00406 0.00537 Eigenvalues --- 0.04459 0.04874 0.04998 0.05681 0.05721 Eigenvalues --- 0.05800 0.05837 0.05867 0.05877 0.06008 Eigenvalues --- 0.06373 0.08812 0.13649 0.14268 0.14468 Eigenvalues --- 0.15481 0.15938 0.15942 0.15999 0.16004 Eigenvalues --- 0.16025 0.16089 0.16285 0.16675 0.17021 Eigenvalues --- 0.20874 0.29382 0.31046 0.31488 0.32034 Eigenvalues --- 0.34556 0.34715 0.34777 0.34780 0.34782 Eigenvalues --- 0.34785 0.34810 0.34818 0.34827 0.34939 Eigenvalues --- 0.35106 0.40300 0.54634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.85325272D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09445 0.02228 -0.09081 -0.05663 0.03071 Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84177 0.00000 0.00002 0.00000 0.00002 2.84179 R2 2.93439 -0.00001 -0.00007 -0.00003 -0.00010 2.93429 R3 2.84279 0.00000 0.00000 0.00002 0.00002 2.84281 R4 2.85199 0.00001 0.00001 0.00003 0.00004 2.85203 R5 2.06111 0.00000 0.00000 0.00000 0.00000 2.06110 R6 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R7 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R8 2.06519 0.00000 0.00001 0.00000 0.00001 2.06520 R9 2.06765 0.00000 0.00000 0.00001 0.00001 2.06765 R10 2.59578 0.00001 0.00001 0.00002 0.00003 2.59581 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R12 2.05786 0.00000 0.00000 0.00000 0.00000 2.05785 R13 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R14 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R15 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.05991 0.00000 0.00000 0.00000 0.00000 2.05990 R17 1.82690 0.00001 -0.00001 0.00003 0.00002 1.82691 A1 1.89219 0.00000 0.00001 0.00000 0.00001 1.89220 A2 1.92220 0.00000 -0.00002 0.00000 -0.00002 1.92218 A3 1.92228 0.00000 -0.00001 -0.00001 -0.00002 1.92226 A4 1.91611 0.00000 0.00002 0.00001 0.00002 1.91614 A5 1.89789 0.00000 0.00001 0.00001 0.00003 1.89792 A6 1.91289 0.00000 -0.00001 -0.00001 -0.00002 1.91288 A7 1.90466 0.00000 -0.00001 0.00000 -0.00001 1.90465 A8 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A9 1.90714 0.00000 0.00000 0.00000 0.00000 1.90713 A10 1.91453 0.00000 0.00000 0.00001 0.00001 1.91454 A11 1.92141 0.00000 0.00001 0.00000 0.00001 1.92142 A12 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A13 1.83239 0.00000 0.00001 0.00001 0.00002 1.83241 A14 1.84943 0.00000 0.00001 0.00000 0.00000 1.84943 A15 1.92939 0.00001 0.00005 0.00001 0.00006 1.92945 A16 1.92561 0.00000 -0.00004 -0.00002 -0.00006 1.92555 A17 1.91737 0.00000 -0.00001 0.00001 0.00000 1.91737 A18 2.00120 0.00000 -0.00001 0.00000 -0.00002 2.00118 A19 1.90057 0.00000 -0.00001 0.00000 -0.00001 1.90056 A20 1.89674 0.00000 -0.00002 0.00002 -0.00001 1.89674 A21 1.90357 0.00000 -0.00001 0.00000 -0.00001 1.90356 A22 1.91763 0.00000 0.00001 0.00000 0.00000 1.91763 A23 1.91478 0.00000 0.00001 0.00000 0.00001 1.91480 A24 1.93014 0.00000 0.00003 -0.00001 0.00001 1.93016 A25 1.89870 0.00000 -0.00001 -0.00001 -0.00002 1.89868 A26 1.89319 0.00000 -0.00001 0.00000 0.00000 1.89319 A27 1.89752 0.00000 -0.00001 -0.00001 -0.00002 1.89750 A28 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92064 A29 1.92037 0.00000 0.00000 0.00001 0.00002 1.92038 A30 1.93275 0.00000 0.00001 0.00002 0.00002 1.93277 A31 1.94501 0.00001 0.00000 0.00004 0.00003 1.94504 D1 1.01305 0.00000 -0.00005 0.00008 0.00003 1.01307 D2 3.10226 0.00000 -0.00006 0.00009 0.00003 3.10229 D3 -1.08875 0.00000 -0.00005 0.00008 0.00003 -1.08873 D4 3.10981 0.00000 -0.00004 0.00008 0.00005 3.10985 D5 -1.08417 0.00000 -0.00004 0.00009 0.00005 -1.08412 D6 1.00801 0.00000 -0.00004 0.00009 0.00005 1.00805 D7 -1.06157 0.00000 -0.00007 0.00007 0.00000 -1.06157 D8 1.02764 0.00000 -0.00007 0.00008 0.00000 1.02765 D9 3.11982 0.00000 -0.00007 0.00007 0.00000 3.11982 D10 -1.05114 0.00000 0.00004 0.00001 0.00005 -1.05109 D11 0.98717 0.00000 0.00000 -0.00001 0.00000 0.98717 D12 -3.11789 0.00000 0.00002 -0.00001 0.00001 -3.11788 D13 3.13149 0.00000 0.00005 0.00001 0.00006 3.13155 D14 -1.11338 0.00000 0.00001 -0.00001 0.00000 -1.11338 D15 1.06474 0.00000 0.00003 -0.00001 0.00002 1.06476 D16 1.03881 0.00000 0.00005 0.00001 0.00005 1.03886 D17 3.07712 0.00000 0.00001 -0.00001 0.00000 3.07712 D18 -1.02795 0.00000 0.00002 -0.00002 0.00001 -1.02794 D19 1.05646 0.00000 -0.00009 0.00003 -0.00006 1.05640 D20 -3.13816 0.00000 -0.00010 0.00003 -0.00007 -3.13823 D21 -1.03268 0.00000 -0.00009 0.00003 -0.00006 -1.03274 D22 3.13871 0.00000 -0.00008 0.00003 -0.00005 3.13867 D23 -1.05592 0.00000 -0.00009 0.00004 -0.00005 -1.05597 D24 1.04957 0.00000 -0.00008 0.00003 -0.00005 1.04953 D25 -1.06096 0.00000 -0.00006 0.00005 -0.00001 -1.06097 D26 1.02760 0.00000 -0.00007 0.00005 -0.00002 1.02759 D27 3.13309 0.00000 -0.00006 0.00005 -0.00001 3.13308 D28 0.96548 0.00000 0.00010 -0.00001 0.00009 0.96557 D29 3.05450 0.00000 0.00010 -0.00002 0.00008 3.05458 D30 -1.12574 0.00000 0.00010 -0.00001 0.00009 -1.12565 D31 -1.10564 0.00000 0.00008 -0.00001 0.00007 -1.10557 D32 0.98337 0.00000 0.00009 -0.00003 0.00006 0.98344 D33 3.08632 0.00000 0.00009 -0.00002 0.00008 3.08639 D34 3.08286 0.00000 0.00006 -0.00002 0.00004 3.08289 D35 -1.11131 0.00000 0.00007 -0.00004 0.00003 -1.11128 D36 0.99163 0.00000 0.00007 -0.00003 0.00004 0.99168 D37 -1.81339 0.00000 0.00007 0.00002 0.00009 -1.81330 D38 2.45560 0.00000 0.00003 0.00000 0.00003 2.45564 D39 0.27555 0.00000 0.00011 0.00002 0.00013 0.27568 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000130 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-2.408086D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.474029 -0.428222 -0.212529 2 6 0 -0.062190 -0.967557 1.084790 3 1 0 -0.637176 -1.872621 0.885157 4 1 0 0.775292 -1.201859 1.742223 5 1 0 -0.698533 -0.214830 1.551997 6 6 0 -0.723682 -0.152090 -1.161374 7 1 0 -1.209896 -1.122010 -1.292467 8 1 0 -1.383364 0.533878 -0.621519 9 6 0 1.234714 0.846465 0.031599 10 1 0 2.069244 0.636861 0.700802 11 1 0 1.608668 1.217357 -0.921529 12 1 0 0.567776 1.576859 0.492605 13 6 0 1.382661 -1.443669 -0.861398 14 1 0 0.836329 -2.380325 -0.977477 15 1 0 1.683714 -1.063975 -1.836352 16 1 0 2.251664 -1.595211 -0.221019 17 8 0 -0.279994 0.315192 -2.374504 18 1 0 -0.417408 1.268510 -2.457738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503812 0.000000 3 H 2.127435 1.090688 0.000000 4 H 2.123754 1.090180 1.783129 0.000000 5 H 2.129317 1.090786 1.787935 1.783977 0.000000 6 C 1.552761 2.479479 2.675070 3.432174 2.714214 7 H 2.117359 2.644321 2.373493 3.627215 3.029099 8 H 2.131388 2.628935 2.935661 3.641408 2.398693 9 C 1.504349 2.466141 3.409686 2.707939 2.678694 10 H 2.124450 2.695296 3.695429 2.477854 3.018361 11 H 2.120852 3.404546 4.225623 3.693602 3.673236 12 H 2.127523 2.687303 3.674904 3.053830 2.436391 13 C 1.509231 2.470208 2.704477 2.684439 3.415537 14 H 2.127701 2.656350 2.428659 2.964671 3.666526 15 H 2.122339 3.404490 3.667022 3.694650 4.228127 16 H 2.126481 2.730020 3.105797 2.487713 3.708464 17 O 2.407353 3.695890 3.942016 4.512484 3.984157 18 H 2.952036 4.204245 4.592379 5.016465 4.284542 6 7 8 9 10 6 C 0.000000 7 H 1.092855 0.000000 8 H 1.094156 1.795056 0.000000 9 C 2.501122 3.406487 2.716359 0.000000 10 H 3.448272 4.221315 3.698600 1.090049 0.000000 11 H 2.715284 3.681647 3.083732 1.088970 1.783553 12 H 2.718967 3.691950 2.477101 1.091241 1.783634 13 C 2.488944 2.647760 3.408684 2.462529 2.690813 14 H 2.726259 2.422729 3.680533 3.404279 3.666075 15 H 2.661331 2.944853 3.665504 2.709358 3.078737 16 H 3.437957 3.654355 4.231648 2.657026 2.421813 17 O 1.373643 2.025110 2.082836 2.892390 3.883284 18 H 1.947425 2.774973 2.201012 3.017354 4.069249 11 12 13 14 15 11 H 0.000000 12 H 1.792337 0.000000 13 C 2.671283 3.408952 0.000000 14 H 3.680075 4.229961 1.090539 0.000000 15 H 2.459066 3.693692 1.088731 1.785639 0.000000 16 H 2.968956 3.661525 1.090054 1.786562 1.792785 17 O 2.547956 3.245124 2.854383 3.234761 2.459240 18 H 2.543135 3.125730 3.625529 4.132436 3.200206 16 17 18 16 H 0.000000 17 O 3.833593 0.000000 18 H 4.508631 0.966760 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400096 -0.009675 0.002196 2 6 0 1.570924 0.570595 -0.742047 3 1 0 1.536238 1.658391 -0.670645 4 1 0 2.492747 0.202037 -0.291603 5 1 0 1.521958 0.261965 -1.787113 6 6 0 -0.905073 0.566412 -0.610769 7 1 0 -0.828951 1.647815 -0.472545 8 1 0 -0.873521 0.316187 -1.675460 9 6 0 0.401074 -1.509126 -0.119104 10 1 0 1.323677 -1.897559 0.312326 11 1 0 -0.456355 -1.903462 0.424191 12 1 0 0.345064 -1.781422 -1.174341 13 6 0 0.465209 0.380465 1.458674 14 1 0 0.524319 1.467136 1.528862 15 1 0 -0.437099 0.023182 1.952157 16 1 0 1.352514 -0.071146 1.902470 17 8 0 -2.004670 0.086753 0.058341 18 1 0 -2.456705 -0.599500 -0.450919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528460 2.6802875 2.6736989 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9047016301 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000005 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707239 A.U. after 6 cycles NFock= 6 Conv=0.88D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003688 0.000001734 0.000000132 2 6 0.000000452 0.000000148 -0.000000886 3 1 0.000000087 0.000000359 0.000000159 4 1 -0.000000254 0.000000986 0.000000523 5 1 -0.000000543 0.000000459 0.000000216 6 6 0.000002237 0.000001341 -0.000001682 7 1 -0.000000007 -0.000000277 -0.000000482 8 1 -0.000000418 -0.000000255 -0.000000059 9 6 -0.000000050 0.000000595 0.000000232 10 1 -0.000000356 0.000000303 -0.000000196 11 1 -0.000000081 0.000000142 -0.000000286 12 1 -0.000000704 0.000000064 -0.000000806 13 6 0.000004061 -0.000002785 -0.000000802 14 1 -0.000000065 0.000000528 0.000000405 15 1 -0.000000233 -0.000000033 0.000000321 16 1 -0.000000521 0.000000867 0.000000964 17 8 0.000001424 -0.000004353 0.000002491 18 1 -0.000001343 0.000000175 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004353 RMS 0.000001279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003785 RMS 0.000000680 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -4.07D-09 DEPred=-2.41D-09 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.65D-04 DXMaxT set to 1.54D+00 ITU= 0 0 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00210 0.00246 0.00355 0.00400 0.00540 Eigenvalues --- 0.04292 0.04873 0.05008 0.05504 0.05728 Eigenvalues --- 0.05780 0.05831 0.05843 0.05887 0.05968 Eigenvalues --- 0.06610 0.08415 0.13630 0.14287 0.14444 Eigenvalues --- 0.15478 0.15606 0.15957 0.15999 0.16008 Eigenvalues --- 0.16026 0.16105 0.16158 0.16802 0.17376 Eigenvalues --- 0.20612 0.28998 0.30895 0.31559 0.32056 Eigenvalues --- 0.34545 0.34717 0.34755 0.34780 0.34782 Eigenvalues --- 0.34784 0.34807 0.34823 0.34833 0.34935 Eigenvalues --- 0.35150 0.43628 0.54380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.01514083D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.01678 0.01182 -0.03306 0.00649 -0.00203 Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R2 2.93429 0.00000 -0.00002 0.00000 -0.00002 2.93427 R3 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R4 2.85203 0.00000 0.00000 0.00001 0.00001 2.85204 R5 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R6 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R7 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R8 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R9 2.06765 0.00000 0.00000 0.00000 0.00000 2.06766 R10 2.59581 0.00000 0.00000 -0.00001 0.00000 2.59581 R11 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R12 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R13 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R14 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89220 0.00000 0.00000 0.00000 0.00000 1.89221 A2 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A3 1.92226 0.00000 0.00000 0.00000 0.00000 1.92225 A4 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A5 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A6 1.91288 0.00000 0.00000 0.00000 0.00000 1.91287 A7 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A8 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A9 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A10 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A11 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A12 1.91577 0.00000 0.00000 0.00000 0.00000 1.91576 A13 1.83241 0.00000 0.00000 0.00000 0.00001 1.83242 A14 1.84943 0.00000 0.00001 0.00000 0.00001 1.84944 A15 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92944 A16 1.92555 0.00000 -0.00001 0.00000 -0.00001 1.92554 A17 1.91737 0.00000 0.00001 0.00000 0.00001 1.91738 A18 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A19 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A20 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A21 1.90356 0.00000 0.00000 0.00000 0.00000 1.90355 A22 1.91763 0.00000 0.00000 0.00000 0.00000 1.91764 A23 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A24 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A25 1.89868 0.00000 0.00000 -0.00001 -0.00001 1.89867 A26 1.89319 0.00000 0.00000 0.00000 0.00000 1.89318 A27 1.89750 0.00000 0.00000 0.00000 -0.00001 1.89749 A28 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A29 1.92038 0.00000 0.00000 0.00001 0.00001 1.92039 A30 1.93277 0.00000 0.00000 0.00001 0.00001 1.93278 A31 1.94504 0.00000 0.00000 0.00000 -0.00001 1.94504 D1 1.01307 0.00000 0.00001 0.00001 0.00002 1.01309 D2 3.10229 0.00000 0.00001 0.00001 0.00002 3.10231 D3 -1.08873 0.00000 0.00001 0.00001 0.00002 -1.08871 D4 3.10985 0.00000 0.00001 0.00001 0.00002 3.10988 D5 -1.08412 0.00000 0.00001 0.00001 0.00002 -1.08409 D6 1.00805 0.00000 0.00001 0.00001 0.00002 1.00808 D7 -1.06157 0.00000 0.00001 0.00001 0.00002 -1.06155 D8 1.02765 0.00000 0.00001 0.00001 0.00002 1.02766 D9 3.11982 0.00000 0.00001 0.00001 0.00002 3.11983 D10 -1.05109 0.00000 0.00001 0.00002 0.00004 -1.05105 D11 0.98717 0.00000 0.00001 0.00002 0.00003 0.98720 D12 -3.11788 0.00000 0.00000 0.00003 0.00003 -3.11785 D13 3.13155 0.00000 0.00001 0.00002 0.00003 3.13159 D14 -1.11338 0.00000 0.00001 0.00002 0.00003 -1.11334 D15 1.06476 0.00000 0.00000 0.00002 0.00003 1.06479 D16 1.03886 0.00000 0.00001 0.00003 0.00004 1.03889 D17 3.07712 0.00000 0.00001 0.00003 0.00003 3.07715 D18 -1.02794 0.00000 0.00000 0.00003 0.00003 -1.02791 D19 1.05640 0.00000 0.00001 0.00001 0.00002 1.05642 D20 -3.13823 0.00000 0.00001 0.00001 0.00002 -3.13821 D21 -1.03274 0.00000 0.00001 0.00001 0.00001 -1.03272 D22 3.13867 0.00000 0.00000 0.00002 0.00002 3.13869 D23 -1.05597 0.00000 0.00001 0.00001 0.00002 -1.05595 D24 1.04953 0.00000 0.00000 0.00001 0.00002 1.04954 D25 -1.06097 0.00000 0.00001 0.00001 0.00002 -1.06095 D26 1.02759 0.00000 0.00001 0.00001 0.00002 1.02761 D27 3.13308 0.00000 0.00001 0.00001 0.00002 3.13310 D28 0.96557 0.00000 0.00001 0.00003 0.00004 0.96561 D29 3.05458 0.00000 0.00001 0.00003 0.00003 3.05461 D30 -1.12565 0.00000 0.00001 0.00003 0.00004 -1.12561 D31 -1.10557 0.00000 0.00001 0.00003 0.00004 -1.10554 D32 0.98344 0.00000 0.00001 0.00002 0.00003 0.98347 D33 3.08639 0.00000 0.00001 0.00003 0.00004 3.08643 D34 3.08289 0.00000 0.00000 0.00003 0.00004 3.08293 D35 -1.11128 0.00000 0.00000 0.00003 0.00003 -1.11125 D36 0.99168 0.00000 0.00000 0.00003 0.00003 0.99171 D37 -1.81330 0.00000 -0.00016 0.00000 -0.00016 -1.81345 D38 2.45564 0.00000 -0.00016 0.00000 -0.00016 2.45548 D39 0.27568 0.00000 -0.00016 0.00000 -0.00016 0.27553 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000139 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-2.286769D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.474028 -0.428218 -0.212528 2 6 0 -0.062190 -0.967560 1.084789 3 1 0 -0.637160 -1.872632 0.885153 4 1 0 0.775293 -1.201845 1.742228 5 1 0 -0.698547 -0.214841 1.551993 6 6 0 -0.723672 -0.152081 -1.161368 7 1 0 -1.209914 -1.121989 -1.292441 8 1 0 -1.383341 0.533913 -0.621527 9 6 0 1.234719 0.846465 0.031609 10 1 0 2.069258 0.636846 0.700796 11 1 0 1.608657 1.217370 -0.921520 12 1 0 0.567786 1.576850 0.492635 13 6 0 1.382665 -1.443668 -0.861401 14 1 0 0.836316 -2.380308 -0.977517 15 1 0 1.683746 -1.063952 -1.836338 16 1 0 2.251645 -1.595236 -0.220998 17 8 0 -0.279962 0.315170 -2.374499 18 1 0 -0.417482 1.268467 -2.457798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503812 0.000000 3 H 2.127433 1.090688 0.000000 4 H 2.123754 1.090180 1.783130 0.000000 5 H 2.129318 1.090786 1.787936 1.783976 0.000000 6 C 1.552751 2.479473 2.675075 3.432167 2.714203 7 H 2.117355 2.644303 2.373483 3.627208 3.029062 8 H 2.131384 2.628949 2.935699 3.641414 2.398701 9 C 1.504350 2.466140 3.409685 2.707926 2.678704 10 H 2.124448 2.695300 3.695425 2.477845 3.018386 11 H 2.120852 3.404545 4.225621 3.693596 3.673239 12 H 2.127521 2.687292 3.674900 3.053799 2.436390 13 C 1.509237 2.470211 2.704469 2.684449 3.415543 14 H 2.127702 2.656365 2.428663 2.964711 3.666534 15 H 2.122342 3.404492 3.667026 3.694650 4.228132 16 H 2.126482 2.729998 3.105754 2.487696 3.708453 17 O 2.407332 3.695876 3.942004 4.512465 3.984152 18 H 2.952079 4.204280 4.592394 5.016510 4.284580 6 7 8 9 10 6 C 0.000000 7 H 1.092856 0.000000 8 H 1.094156 1.795053 0.000000 9 C 2.501116 3.406486 2.716342 0.000000 10 H 3.448263 4.221311 3.698591 1.090049 0.000000 11 H 2.715268 3.681647 3.083693 1.088970 1.783556 12 H 2.718968 3.691943 2.477089 1.091241 1.783636 13 C 2.488942 2.647780 3.408688 2.462532 2.690801 14 H 2.726235 2.422725 3.680528 3.404280 3.666074 15 H 2.661345 2.944904 3.665510 2.709344 3.078699 16 H 3.437950 3.654359 4.231645 2.657039 2.421810 17 O 1.373641 2.025115 2.082836 2.892385 3.883266 18 H 1.947419 2.774940 2.200987 3.017449 4.069341 11 12 13 14 15 11 H 0.000000 12 H 1.792337 0.000000 13 C 2.671294 3.408955 0.000000 14 H 3.680073 4.229959 1.090539 0.000000 15 H 2.459057 3.693686 1.088731 1.785638 0.000000 16 H 2.968993 3.661528 1.090053 1.786565 1.792790 17 O 2.547940 3.245146 2.854349 3.234693 2.459217 18 H 2.543226 3.125845 3.625560 4.132408 3.200242 16 17 18 16 H 0.000000 17 O 3.833570 0.000000 18 H 4.508693 0.966760 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400091 -0.009674 0.002194 2 6 0 1.570926 0.570519 -0.742099 3 1 0 1.536239 1.658322 -0.670806 4 1 0 2.492745 0.202004 -0.291611 5 1 0 1.521969 0.261783 -1.787135 6 6 0 -0.905067 0.566325 -0.610849 7 1 0 -0.828946 1.647750 -0.472786 8 1 0 -0.873520 0.315950 -1.675507 9 6 0 0.401087 -1.509140 -0.118929 10 1 0 1.323681 -1.897510 0.312576 11 1 0 -0.456357 -1.903418 0.424384 12 1 0 0.345112 -1.781556 -1.174137 13 6 0 0.465185 0.380635 1.458634 14 1 0 0.524246 1.467318 1.528692 15 1 0 -0.437111 0.023372 1.952152 16 1 0 1.352510 -0.070889 1.902477 17 8 0 -2.004654 0.086754 0.058336 18 1 0 -2.456764 -0.599475 -0.450891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528485 2.6803002 2.6737160 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9050447918 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2OH)_optimisation3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000004 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707237 A.U. after 6 cycles NFock= 6 Conv=0.51D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000588 0.000000727 0.000000976 2 6 0.000000232 0.000000256 -0.000000646 3 1 -0.000000043 0.000000143 0.000000409 4 1 -0.000000266 0.000000783 0.000000364 5 1 -0.000000440 0.000000333 -0.000000156 6 6 -0.000000431 -0.000000681 -0.000000292 7 1 0.000000425 -0.000000689 0.000000164 8 1 -0.000000024 -0.000000463 -0.000000404 9 6 -0.000000447 0.000000095 -0.000000262 10 1 -0.000000308 0.000000663 -0.000000085 11 1 -0.000000136 0.000000213 -0.000000183 12 1 -0.000000438 0.000000389 -0.000000602 13 6 0.000001028 -0.000000831 0.000000122 14 1 0.000000427 -0.000000021 0.000000548 15 1 0.000000215 -0.000000183 0.000000431 16 1 0.000000032 0.000000518 0.000000751 17 8 0.000000640 -0.000000789 -0.000000398 18 1 0.000000123 -0.000000463 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001028 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000803 RMS 0.000000164 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= 1.41D-09 DEPred=-2.29D-10 R=-6.17D+00 Trust test=-6.17D+00 RLast= 3.22D-04 DXMaxT set to 7.68D-01 ITU= -1 0 0 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00199 0.00247 0.00356 0.00412 0.00542 Eigenvalues --- 0.04336 0.04887 0.05015 0.05518 0.05729 Eigenvalues --- 0.05756 0.05836 0.05844 0.05886 0.05981 Eigenvalues --- 0.06649 0.08718 0.13649 0.14262 0.14463 Eigenvalues --- 0.15218 0.15500 0.15958 0.15999 0.16010 Eigenvalues --- 0.16024 0.16108 0.16303 0.16836 0.17576 Eigenvalues --- 0.20337 0.29047 0.30578 0.31621 0.32131 Eigenvalues --- 0.34565 0.34718 0.34738 0.34780 0.34782 Eigenvalues --- 0.34783 0.34813 0.34825 0.34840 0.34931 Eigenvalues --- 0.35201 0.45455 0.53476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.78857653D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.04176 -0.03570 -0.01154 0.00586 -0.00037 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R2 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R3 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R4 2.85204 0.00000 0.00000 0.00000 0.00000 2.85205 R5 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R6 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R7 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R8 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R9 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R10 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R11 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R12 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R13 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R14 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A2 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A3 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A4 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A5 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A6 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A7 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A8 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A9 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A10 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A11 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A12 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A13 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A14 1.84944 0.00000 0.00000 0.00000 0.00000 1.84943 A15 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A16 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A17 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A18 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A19 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A20 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A21 1.90355 0.00000 0.00000 0.00000 0.00000 1.90356 A22 1.91764 0.00000 0.00000 0.00000 0.00000 1.91763 A23 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A24 1.93016 0.00000 0.00000 0.00000 0.00000 1.93015 A25 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A26 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A27 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A28 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A29 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A30 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A31 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 D1 1.01309 0.00000 0.00000 0.00001 0.00001 1.01310 D2 3.10231 0.00000 0.00000 0.00001 0.00001 3.10231 D3 -1.08871 0.00000 0.00000 0.00001 0.00001 -1.08870 D4 3.10988 0.00000 0.00000 0.00001 0.00001 3.10988 D5 -1.08409 0.00000 0.00000 0.00001 0.00001 -1.08408 D6 1.00808 0.00000 0.00000 0.00001 0.00001 1.00808 D7 -1.06155 0.00000 0.00000 0.00001 0.00001 -1.06154 D8 1.02766 0.00000 0.00000 0.00001 0.00001 1.02767 D9 3.11983 0.00000 0.00000 0.00001 0.00001 3.11984 D10 -1.05105 0.00000 0.00000 0.00000 0.00000 -1.05105 D11 0.98720 0.00000 0.00000 0.00000 0.00000 0.98721 D12 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D13 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D14 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D15 1.06479 0.00000 0.00000 0.00000 0.00000 1.06479 D16 1.03889 0.00000 0.00000 0.00000 0.00000 1.03890 D17 3.07715 0.00000 0.00000 0.00000 0.00000 3.07715 D18 -1.02791 0.00000 0.00000 0.00000 0.00000 -1.02791 D19 1.05642 0.00000 0.00000 0.00000 0.00000 1.05642 D20 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D21 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D22 3.13869 0.00000 0.00000 0.00001 0.00001 3.13869 D23 -1.05595 0.00000 0.00000 0.00000 0.00000 -1.05594 D24 1.04954 0.00000 0.00000 0.00000 0.00000 1.04955 D25 -1.06095 0.00000 0.00000 0.00000 0.00000 -1.06094 D26 1.02761 0.00000 0.00000 0.00000 0.00000 1.02761 D27 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D28 0.96561 0.00000 0.00000 0.00000 0.00001 0.96562 D29 3.05461 0.00000 0.00000 0.00000 0.00000 3.05462 D30 -1.12561 0.00000 0.00000 0.00000 0.00000 -1.12560 D31 -1.10554 0.00000 0.00000 0.00000 0.00001 -1.10553 D32 0.98347 0.00000 0.00000 0.00000 0.00000 0.98347 D33 3.08643 0.00000 0.00000 0.00000 0.00000 3.08644 D34 3.08293 0.00000 0.00000 0.00000 0.00001 3.08294 D35 -1.11125 0.00000 0.00000 0.00000 0.00000 -1.11125 D36 0.99171 0.00000 0.00000 0.00000 0.00001 0.99172 D37 -1.81345 0.00000 -0.00001 0.00000 -0.00001 -1.81346 D38 2.45548 0.00000 -0.00001 0.00000 0.00000 2.45547 D39 0.27553 0.00000 -0.00001 0.00000 -0.00001 0.27552 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-6.329230D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5038 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5528 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0908 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R10 R(6,17) 1.3736 -DE/DX = 0.0 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.089 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.4154 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1328 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.137 -DE/DX = 0.0 ! ! A4 A(6,1,9) 109.7866 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.7427 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.5995 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1281 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8688 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.2708 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.6953 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0895 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.7652 -DE/DX = 0.0 ! ! A13 A(1,6,7) 104.99 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.9648 -DE/DX = 0.0 ! ! A15 A(1,6,17) 110.5487 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.3256 -DE/DX = 0.0 ! ! A17 A(7,6,17) 109.8577 -DE/DX = 0.0 ! ! A18 A(8,6,17) 114.659 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.894 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.6748 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.0656 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8725 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.71 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5898 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.7857 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.4714 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.7184 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.0444 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.0302 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.7401 -DE/DX = 0.0 ! ! A31 A(6,17,18) 111.4423 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.0459 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 177.7491 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -62.3784 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.1828 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -62.114 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) 57.7585 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -60.8224 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 58.8807 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 178.7533 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -60.2207 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 56.5626 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -178.6398 -DE/DX = 0.0 ! ! D13 D(9,1,6,7) 179.4267 -DE/DX = 0.0 ! ! D14 D(9,1,6,8) -63.79 -DE/DX = 0.0 ! ! D15 D(9,1,6,17) 61.0077 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) 59.5243 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) 176.3076 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) -58.8947 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 60.5283 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -179.8063 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -59.1706 -DE/DX = 0.0 ! ! D22 D(6,1,9,10) 179.8334 -DE/DX = 0.0 ! ! D23 D(6,1,9,11) -60.5012 -DE/DX = 0.0 ! ! D24 D(6,1,9,12) 60.1345 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -60.7877 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 58.8777 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) 179.5134 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 55.3254 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 175.0164 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -64.4926 -DE/DX = 0.0 ! ! D31 D(6,1,13,14) -63.3425 -DE/DX = 0.0 ! ! D32 D(6,1,13,15) 56.3485 -DE/DX = 0.0 ! ! D33 D(6,1,13,16) 176.8394 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) 176.6389 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) -63.6701 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 56.8208 -DE/DX = 0.0 ! ! D37 D(1,6,17,18) -103.9031 -DE/DX = 0.0 ! ! D38 D(7,6,17,18) 140.6884 -DE/DX = 0.0 ! ! D39 D(8,6,17,18) 15.7864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.474028 -0.428218 -0.212528 2 6 0 -0.062190 -0.967560 1.084789 3 1 0 -0.637160 -1.872632 0.885153 4 1 0 0.775293 -1.201845 1.742228 5 1 0 -0.698547 -0.214841 1.551993 6 6 0 -0.723672 -0.152081 -1.161368 7 1 0 -1.209914 -1.121989 -1.292441 8 1 0 -1.383341 0.533913 -0.621527 9 6 0 1.234719 0.846465 0.031609 10 1 0 2.069258 0.636846 0.700796 11 1 0 1.608657 1.217370 -0.921520 12 1 0 0.567786 1.576850 0.492635 13 6 0 1.382665 -1.443668 -0.861401 14 1 0 0.836316 -2.380308 -0.977517 15 1 0 1.683746 -1.063952 -1.836338 16 1 0 2.251645 -1.595236 -0.220998 17 8 0 -0.279962 0.315170 -2.374499 18 1 0 -0.417482 1.268467 -2.457798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503812 0.000000 3 H 2.127433 1.090688 0.000000 4 H 2.123754 1.090180 1.783130 0.000000 5 H 2.129318 1.090786 1.787936 1.783976 0.000000 6 C 1.552751 2.479473 2.675075 3.432167 2.714203 7 H 2.117355 2.644303 2.373483 3.627208 3.029062 8 H 2.131384 2.628949 2.935699 3.641414 2.398701 9 C 1.504350 2.466140 3.409685 2.707926 2.678704 10 H 2.124448 2.695300 3.695425 2.477845 3.018386 11 H 2.120852 3.404545 4.225621 3.693596 3.673239 12 H 2.127521 2.687292 3.674900 3.053799 2.436390 13 C 1.509237 2.470211 2.704469 2.684449 3.415543 14 H 2.127702 2.656365 2.428663 2.964711 3.666534 15 H 2.122342 3.404492 3.667026 3.694650 4.228132 16 H 2.126482 2.729998 3.105754 2.487696 3.708453 17 O 2.407332 3.695876 3.942004 4.512465 3.984152 18 H 2.952079 4.204280 4.592394 5.016510 4.284580 6 7 8 9 10 6 C 0.000000 7 H 1.092856 0.000000 8 H 1.094156 1.795053 0.000000 9 C 2.501116 3.406486 2.716342 0.000000 10 H 3.448263 4.221311 3.698591 1.090049 0.000000 11 H 2.715268 3.681647 3.083693 1.088970 1.783556 12 H 2.718968 3.691943 2.477089 1.091241 1.783636 13 C 2.488942 2.647780 3.408688 2.462532 2.690801 14 H 2.726235 2.422725 3.680528 3.404280 3.666074 15 H 2.661345 2.944904 3.665510 2.709344 3.078699 16 H 3.437950 3.654359 4.231645 2.657039 2.421810 17 O 1.373641 2.025115 2.082836 2.892385 3.883266 18 H 1.947419 2.774940 2.200987 3.017449 4.069341 11 12 13 14 15 11 H 0.000000 12 H 1.792337 0.000000 13 C 2.671294 3.408955 0.000000 14 H 3.680073 4.229959 1.090539 0.000000 15 H 2.459057 3.693686 1.088731 1.785638 0.000000 16 H 2.968993 3.661528 1.090053 1.786565 1.792790 17 O 2.547940 3.245146 2.854349 3.234693 2.459217 18 H 2.543226 3.125845 3.625560 4.132408 3.200242 16 17 18 16 H 0.000000 17 O 3.833570 0.000000 18 H 4.508693 0.966760 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400091 -0.009674 0.002194 2 6 0 1.570926 0.570519 -0.742099 3 1 0 1.536239 1.658322 -0.670806 4 1 0 2.492745 0.202004 -0.291611 5 1 0 1.521969 0.261783 -1.787135 6 6 0 -0.905067 0.566325 -0.610849 7 1 0 -0.828946 1.647750 -0.472786 8 1 0 -0.873520 0.315950 -1.675507 9 6 0 0.401087 -1.509140 -0.118929 10 1 0 1.323681 -1.897510 0.312576 11 1 0 -0.456357 -1.903418 0.424384 12 1 0 0.345112 -1.781556 -1.174137 13 6 0 0.465185 0.380635 1.458634 14 1 0 0.524246 1.467318 1.528692 15 1 0 -0.437111 0.023372 1.952152 16 1 0 1.352510 -0.070889 1.902477 17 8 0 -2.004654 0.086754 0.058336 18 1 0 -2.456764 -0.599475 -0.450891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528485 2.6803002 2.6737160 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962885 0.232368 -0.029921 -0.027542 -0.029723 0.165877 2 C 0.232368 4.920458 0.389734 0.391297 0.389137 -0.035587 3 H -0.029921 0.389734 0.501421 -0.023139 -0.023641 -0.002557 4 H -0.027542 0.391297 -0.023139 0.496933 -0.023206 0.002799 5 H -0.029723 0.389137 -0.023641 -0.023206 0.506252 -0.003344 6 C 0.165877 -0.035587 -0.002557 0.002799 -0.003344 4.733963 7 H -0.048969 -0.000503 0.004629 -0.000247 -0.000398 0.402651 8 H -0.039510 0.000324 -0.000733 -0.000068 0.003941 0.386352 9 C 0.225054 -0.042114 0.004072 -0.003453 -0.003090 -0.033159 10 H -0.028515 -0.002642 0.000011 0.002948 -0.000388 0.003679 11 H -0.032504 0.004100 -0.000187 -0.000054 0.000036 -0.003738 12 H -0.030478 -0.003162 0.000004 -0.000342 0.003267 -0.002091 13 C 0.234241 -0.043568 -0.003422 -0.002435 0.003939 -0.039804 14 H -0.030275 -0.002715 0.003256 -0.000520 0.000042 -0.002217 15 H -0.028623 0.003707 0.000017 0.000007 -0.000182 -0.005796 16 H -0.029292 -0.003290 -0.000320 0.003097 -0.000009 0.003543 17 O -0.062572 0.002112 0.000045 -0.000081 0.000026 0.274765 18 H 0.000484 -0.000083 0.000004 0.000003 -0.000013 -0.025487 7 8 9 10 11 12 1 N -0.048969 -0.039510 0.225054 -0.028515 -0.032504 -0.030478 2 C -0.000503 0.000324 -0.042114 -0.002642 0.004100 -0.003162 3 H 0.004629 -0.000733 0.004072 0.000011 -0.000187 0.000004 4 H -0.000247 -0.000068 -0.003453 0.002948 -0.000054 -0.000342 5 H -0.000398 0.003941 -0.003090 -0.000388 0.000036 0.003267 6 C 0.402651 0.386352 -0.033159 0.003679 -0.003738 -0.002091 7 H 0.530543 -0.033450 0.004593 -0.000144 0.000225 -0.000034 8 H -0.033450 0.556291 -0.005391 -0.000040 0.000187 0.003612 9 C 0.004593 -0.005391 4.942799 0.392160 0.386633 0.387539 10 H -0.000144 -0.000040 0.392160 0.493681 -0.021882 -0.023187 11 H 0.000225 0.000187 0.386633 -0.021882 0.498280 -0.023882 12 H -0.000034 0.003612 0.387539 -0.023187 -0.023882 0.514768 13 C -0.004801 0.004341 -0.046607 -0.003365 -0.002799 0.003936 14 H 0.003717 -0.000023 0.003874 0.000018 0.000042 -0.000202 15 H -0.000241 0.000336 -0.003006 -0.000307 0.003211 0.000014 16 H -0.000042 -0.000158 -0.003240 0.003395 -0.000539 0.000049 17 O -0.037692 -0.025108 -0.000086 0.000204 0.010584 -0.000482 18 H 0.005453 -0.011227 0.001972 -0.000018 0.000198 -0.000044 13 14 15 16 17 18 1 N 0.234241 -0.030275 -0.028623 -0.029292 -0.062572 0.000484 2 C -0.043568 -0.002715 0.003707 -0.003290 0.002112 -0.000083 3 H -0.003422 0.003256 0.000017 -0.000320 0.000045 0.000004 4 H -0.002435 -0.000520 0.000007 0.003097 -0.000081 0.000003 5 H 0.003939 0.000042 -0.000182 -0.000009 0.000026 -0.000013 6 C -0.039804 -0.002217 -0.005796 0.003543 0.274765 -0.025487 7 H -0.004801 0.003717 -0.000241 -0.000042 -0.037692 0.005453 8 H 0.004341 -0.000023 0.000336 -0.000158 -0.025108 -0.011227 9 C -0.046607 0.003874 -0.003006 -0.003240 -0.000086 0.001972 10 H -0.003365 0.000018 -0.000307 0.003395 0.000204 -0.000018 11 H -0.002799 0.000042 0.003211 -0.000539 0.010584 0.000198 12 H 0.003936 -0.000202 0.000014 0.000049 -0.000482 -0.000044 13 C 4.938281 0.389072 0.389122 0.391115 -0.004475 0.000025 14 H 0.389072 0.506170 -0.021558 -0.024009 -0.000240 0.000003 15 H 0.389122 -0.021558 0.474007 -0.022301 0.011014 -0.000288 16 H 0.391115 -0.024009 -0.022301 0.505071 0.000073 -0.000005 17 O -0.004475 -0.000240 0.011014 0.000073 8.022591 0.297591 18 H 0.000025 0.000003 -0.000288 -0.000005 0.297591 0.377020 Mulliken charges: 1 1 N -0.402986 2 C -0.199572 3 H 0.180728 4 H 0.184004 5 H 0.177351 6 C 0.180153 7 H 0.174711 8 H 0.160323 9 C -0.208549 10 H 0.184393 11 H 0.182088 12 H 0.170717 13 C -0.202795 14 H 0.175562 15 H 0.200867 16 H 0.176863 17 O -0.488271 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402986 2 C 0.342511 6 C 0.515187 9 C 0.328649 13 C 0.350497 17 O -0.133858 Electronic spatial extent (au): = 608.4848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= -0.7879 Z= -1.3319 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0473 ZZ= -30.4791 XY= 2.8294 XZ= 3.0424 YZ= 0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8310 XY= 2.8294 XZ= 3.0424 YZ= 0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8217 YYY= -1.2216 ZZZ= 0.5297 XYY= -1.6877 XXY= -7.7556 XXZ= -7.8373 XZZ= -0.7812 YZZ= 0.3527 YYZ= -0.6179 XYZ= -1.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2900 YYYY= -175.1767 ZZZZ= -176.0175 XXXY= 22.9150 XXXZ= 16.2143 YYYX= 1.3374 YYYZ= 0.9426 ZZZX= 1.9349 ZZZY= 3.3388 XXYY= -82.0811 XXZZ= -82.6882 YYZZ= -62.6009 XXYZ= -1.0194 YYXZ= 1.2740 ZZXY= 1.5992 N-N= 2.849050447918D+02 E-N=-1.231896195915D+03 KE= 2.866401976684D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|KY H12|09-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine scf=conver=9||kyh12_N(CH3)3(CH2OH)_optimsation_6-3 1G||1,1|N,0.4740284788,-0.4282181536,-0.2125277458|C,-0.0621897889,-0. 9675595856,1.0847892815|H,-0.6371595407,-1.8726316136,0.8851527379|H,0 .7752927264,-1.2018452235,1.7422281101|H,-0.6985468076,-0.2148411595,1 .5519931429|C,-0.7236715288,-0.1520805262,-1.1613675732|H,-1.209913649 5,-1.1219894711,-1.2924406003|H,-1.3833408416,0.5339126764,-0.62152703 56|C,1.2347190362,0.84646511,0.0316090995|H,2.0692583624,0.6368462476, 0.7007962078|H,1.6086571438,1.2173701475,-0.9215197636|H,0.567786025,1 .576850102,0.4926349716|C,1.3826654577,-1.4436677879,-0.8614014809|H,0 .8363155746,-2.3803078208,-0.9775168806|H,1.683746078,-1.0639523544,-1 .8363380032|H,2.2516451871,-1.5952361265,-0.2209981759|O,-0.2799621329 ,0.3151702602,-2.3744993073|H,-0.4174815701,1.2684672391,-2.4577980248 ||Version=EM64W-G09RevD.01|State=1-A|HF=-289.3947072|RMSD=5.085e-010|R MSF=4.796e-007|Dipole=-0.0445742,0.2907481,0.787079|Quadrupole=-0.2490 537,1.9097891,-1.6607354,-1.1407448,0.5493086,-2.3269921|PG=C01 [X(C4H 12N1O1)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 14 minutes 9.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 14:33:44 2015.