Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3716. 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 17-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_NMe3CH2OH_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- NMe3CH2OH OPT ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.33912 1.33251 -1.2574 H -0.69563 0.828 -2.13106 H -0.69593 2.34127 -1.2575 N -0.85246 0.60656 0. C -0.36245 1.29952 1.20025 H -0.71751 2.30889 1.19927 H -0.72072 0.79625 2.0739 H 0.70755 1.29781 1.20123 C -2.32246 0.60658 0. H -2.67913 0.1024 -0.87378 H -2.67913 0.10195 0.87352 H -2.67911 1.61539 0.00026 C -0.36248 -0.77938 0. H -0.71934 -1.28384 -0.87354 H 0.70752 -0.77939 -0.00023 H -0.71896 -1.28371 0.87377 O 1.09088 1.33272 -1.25727 H 1.41132 1.78519 -2.04098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,17) 1.43 estimate D2E/DX2 ! ! R5 R(4,5) 1.47 estimate D2E/DX2 ! ! R6 R(4,9) 1.47 estimate D2E/DX2 ! ! R7 R(4,13) 1.47 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! R10 R(5,8) 1.07 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4713 estimate D2E/DX2 ! ! A8 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,13) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A12 A(9,4,13) 109.4712 estimate D2E/DX2 ! ! A13 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A14 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A15 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A16 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A17 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A25 A(4,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(4,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(4,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A31 A(1,17,18) 109.4982 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,9) -60.0111 estimate D2E/DX2 ! ! D3 D(2,1,4,13) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,4,9) 59.9889 estimate D2E/DX2 ! ! D6 D(3,1,4,13) 179.9889 estimate D2E/DX2 ! ! D7 D(17,1,4,5) 59.9889 estimate D2E/DX2 ! ! D8 D(17,1,4,9) 179.9889 estimate D2E/DX2 ! ! D9 D(17,1,4,13) -60.0111 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 60.0003 estimate D2E/DX2 ! ! D11 D(3,1,17,18) -59.9998 estimate D2E/DX2 ! ! D12 D(4,1,17,18) -179.9997 estimate D2E/DX2 ! ! D13 D(1,4,5,6) 59.8889 estimate D2E/DX2 ! ! D14 D(1,4,5,7) 179.8889 estimate D2E/DX2 ! ! D15 D(1,4,5,8) -60.1111 estimate D2E/DX2 ! ! D16 D(9,4,5,6) -60.1111 estimate D2E/DX2 ! ! D17 D(9,4,5,7) 59.8889 estimate D2E/DX2 ! ! D18 D(9,4,5,8) 179.8889 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 179.8889 estimate D2E/DX2 ! ! D20 D(13,4,5,7) -60.1111 estimate D2E/DX2 ! ! D21 D(13,4,5,8) 59.8889 estimate D2E/DX2 ! ! D22 D(1,4,9,10) 59.9853 estimate D2E/DX2 ! ! D23 D(1,4,9,11) 179.9853 estimate D2E/DX2 ! ! D24 D(1,4,9,12) -60.0147 estimate D2E/DX2 ! ! D25 D(5,4,9,10) 179.9853 estimate D2E/DX2 ! ! D26 D(5,4,9,11) -60.0147 estimate D2E/DX2 ! ! D27 D(5,4,9,12) 59.9853 estimate D2E/DX2 ! ! D28 D(13,4,9,10) -60.0147 estimate D2E/DX2 ! ! D29 D(13,4,9,11) 59.9853 estimate D2E/DX2 ! ! D30 D(13,4,9,12) 179.9853 estimate D2E/DX2 ! ! D31 D(1,4,13,14) -60.0131 estimate D2E/DX2 ! ! D32 D(1,4,13,15) 59.9869 estimate D2E/DX2 ! ! D33 D(1,4,13,16) 179.9869 estimate D2E/DX2 ! ! D34 D(5,4,13,14) 179.9868 estimate D2E/DX2 ! ! D35 D(5,4,13,15) -60.0131 estimate D2E/DX2 ! ! D36 D(5,4,13,16) 59.9869 estimate D2E/DX2 ! ! D37 D(9,4,13,14) 59.9869 estimate D2E/DX2 ! ! D38 D(9,4,13,15) 179.9869 estimate D2E/DX2 ! ! D39 D(9,4,13,16) -60.0131 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339117 1.332514 -1.257405 2 1 0 -0.695630 0.828002 -2.131056 3 1 0 -0.695931 2.341267 -1.257503 4 7 0 -0.852459 0.606557 0.000000 5 6 0 -0.362451 1.299516 1.200250 6 1 0 -0.717507 2.308889 1.199273 7 1 0 -0.720720 0.796247 2.073900 8 1 0 0.707548 1.297809 1.201229 9 6 0 -2.322459 0.606575 0.000000 10 1 0 -2.679132 0.102401 -0.873781 11 1 0 -2.679132 0.101953 0.873522 12 1 0 -2.679113 1.615385 0.000259 13 6 0 -0.362476 -0.779378 0.000000 14 1 0 -0.719338 -1.283843 -0.873536 15 1 0 0.707524 -0.779391 -0.000231 16 1 0 -0.718960 -1.283710 0.873767 17 8 0 1.090883 1.332723 -1.257275 18 1 0 1.411315 1.785195 -2.040979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 N 1.540000 2.148263 2.148263 0.000000 5 C 2.457987 3.380967 2.690168 1.470000 0.000000 6 H 2.670534 3.644804 2.457083 2.086720 1.070000 7 H 3.395703 4.205151 3.672322 2.086720 1.070000 8 H 2.672376 3.646059 3.017270 2.086720 1.070000 9 C 2.457987 2.690168 2.689993 1.470000 2.400500 10 H 2.671332 2.457949 3.015435 2.086720 3.331921 11 H 3.395703 3.672726 3.672721 2.086720 2.628292 12 H 2.671576 3.016071 2.458024 2.086720 2.628056 13 C 2.457987 2.689993 3.380966 1.470000 2.400500 14 H 2.671562 2.458009 3.645463 2.086720 3.331921 15 H 2.671345 3.015454 3.645397 2.086720 2.628279 16 H 3.395703 3.672714 4.205151 2.086720 2.628068 17 O 1.430000 2.051796 2.051796 2.425826 2.855295 18 H 1.970513 2.315934 2.315931 3.267943 3.726620 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.629068 2.627281 3.331921 0.000000 10 H 3.607507 3.606331 4.147802 1.070000 0.000000 11 H 2.970631 2.399652 3.606530 1.070000 1.747303 12 H 2.401350 2.967538 3.607306 1.070000 1.747303 13 C 3.331920 2.629067 2.627281 2.400500 2.628292 14 H 4.147802 3.607514 3.606325 2.628068 2.400513 15 H 3.606521 2.970612 2.399638 3.331921 3.606949 16 H 3.607315 2.401363 2.967557 2.628280 2.969428 17 O 3.202780 3.829678 2.488454 3.709304 3.984190 18 H 3.912208 4.738757 3.353318 4.415406 4.574484 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628056 3.331922 0.000000 14 H 2.968743 3.606905 1.070000 0.000000 15 H 3.606889 4.147803 1.070000 1.747303 0.000000 16 H 2.400486 3.606934 1.070000 1.747303 1.747303 17 O 4.502011 3.984239 2.855514 3.204773 2.487598 18 H 5.297110 4.574614 3.726790 3.914281 3.352174 16 17 18 16 H 0.000000 17 O 3.829176 0.000000 18 H 4.738353 0.960000 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7929381 2.6858454 2.6690245 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.4425124360 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.77D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 11588 IAlg= 4 N= 150 NDim= 150 NE2= 1789255 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.383332626 A.U. after 13 cycles NFock= 13 Conv=0.62D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33561 -14.64824 -10.46906 -10.40838 -10.39861 Alpha occ. eigenvalues -- -10.39860 -1.23207 -1.18675 -0.93600 -0.93201 Alpha occ. eigenvalues -- -0.91479 -0.80696 -0.72930 -0.71099 -0.70893 Alpha occ. eigenvalues -- -0.67177 -0.64687 -0.61096 -0.59875 -0.58641 Alpha occ. eigenvalues -- -0.57929 -0.57559 -0.57530 -0.53689 -0.46170 Alpha virt. eigenvalues -- -0.11630 -0.09409 -0.07255 -0.05576 -0.05010 Alpha virt. eigenvalues -- -0.03725 -0.02157 -0.01311 -0.01251 -0.00353 Alpha virt. eigenvalues -- -0.00072 0.00712 0.02326 0.02529 0.04569 Alpha virt. eigenvalues -- 0.05349 0.05805 0.29199 0.29942 0.30392 Alpha virt. eigenvalues -- 0.31421 0.31981 0.38990 0.42717 0.43437 Alpha virt. eigenvalues -- 0.47408 0.52549 0.55596 0.56231 0.58364 Alpha virt. eigenvalues -- 0.62771 0.62961 0.64157 0.68651 0.69138 Alpha virt. eigenvalues -- 0.69891 0.70357 0.71276 0.72780 0.73862 Alpha virt. eigenvalues -- 0.74702 0.74846 0.76141 0.79382 0.79941 Alpha virt. eigenvalues -- 0.84961 0.88975 1.00258 1.04757 1.11638 Alpha virt. eigenvalues -- 1.14017 1.27322 1.29361 1.29570 1.30800 Alpha virt. eigenvalues -- 1.32046 1.43275 1.44961 1.52775 1.61394 Alpha virt. eigenvalues -- 1.61771 1.64986 1.65677 1.66364 1.71251 Alpha virt. eigenvalues -- 1.71977 1.72102 1.77964 1.78346 1.83681 Alpha virt. eigenvalues -- 1.83838 1.85297 1.88846 1.90522 1.90756 Alpha virt. eigenvalues -- 1.93044 1.94378 1.94797 1.96730 1.97571 Alpha virt. eigenvalues -- 1.98031 2.10147 2.12586 2.16485 2.21571 Alpha virt. eigenvalues -- 2.23643 2.24887 2.37826 2.37930 2.42754 Alpha virt. eigenvalues -- 2.45180 2.46210 2.49991 2.50461 2.51596 Alpha virt. eigenvalues -- 2.52783 2.52816 2.57458 2.65031 2.69333 Alpha virt. eigenvalues -- 2.71350 2.73923 2.75671 2.79677 2.80946 Alpha virt. eigenvalues -- 2.81186 2.85146 3.03952 3.09283 3.09972 Alpha virt. eigenvalues -- 3.13079 3.24956 3.25848 3.26240 3.27771 Alpha virt. eigenvalues -- 3.27990 3.30178 3.36548 3.38694 3.79723 Alpha virt. eigenvalues -- 4.02052 4.33187 4.35234 4.35778 4.35844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.715840 0.389099 0.389089 0.230594 -0.040896 -0.002859 2 H 0.389099 0.556042 -0.044090 -0.032830 0.004928 -0.000057 3 H 0.389089 -0.044090 0.556050 -0.032826 -0.007100 0.003716 4 N 0.230594 -0.032830 -0.032826 6.815335 0.238733 -0.030168 5 C -0.040896 0.004928 -0.007100 0.238733 4.935660 0.391684 6 H -0.002859 -0.000057 0.003716 -0.030168 0.391684 0.507729 7 H 0.004247 -0.000145 -0.000062 -0.030445 0.394946 -0.025068 8 H -0.005790 0.000314 -0.000194 -0.028296 0.393968 -0.021632 9 C -0.041574 -0.000980 -0.000970 0.249421 -0.048767 -0.003591 10 H -0.003183 0.003948 -0.000707 -0.030143 0.004900 0.000008 11 H 0.003717 -0.000100 -0.000099 -0.028695 -0.003725 -0.000510 12 H -0.003190 -0.000705 0.003947 -0.030147 -0.004024 0.003574 13 C -0.040891 -0.007088 0.004924 0.238764 -0.052679 0.004631 14 H -0.002862 0.003712 -0.000058 -0.030177 0.004632 -0.000258 15 H -0.005799 -0.000198 0.000317 -0.028300 -0.003181 0.000067 16 H 0.004246 -0.000062 -0.000145 -0.030445 -0.004016 0.000054 17 O 0.237102 -0.035868 -0.035873 -0.045451 -0.000748 -0.000718 18 H -0.017017 -0.002139 -0.002140 0.003824 0.000112 -0.000020 7 8 9 10 11 12 1 C 0.004247 -0.005790 -0.041574 -0.003183 0.003717 -0.003190 2 H -0.000145 0.000314 -0.000980 0.003948 -0.000100 -0.000705 3 H -0.000062 -0.000194 -0.000970 -0.000707 -0.000099 0.003947 4 N -0.030445 -0.028296 0.249421 -0.030143 -0.028695 -0.030147 5 C 0.394946 0.393968 -0.048767 0.004900 -0.003725 -0.004024 6 H -0.025068 -0.021632 -0.003591 0.000008 -0.000510 0.003574 7 H 0.503706 -0.022940 -0.004036 0.000065 0.003519 -0.000556 8 H -0.022940 0.468018 0.004227 -0.000226 0.000039 0.000023 9 C -0.004036 0.004227 4.914199 0.392588 0.396716 0.392592 10 H 0.000065 -0.000226 0.392588 0.501503 -0.023178 -0.024409 11 H 0.003519 0.000039 0.396716 -0.023178 0.489069 -0.023178 12 H -0.000556 0.000023 0.392592 -0.024409 -0.023178 0.501499 13 C -0.004029 -0.003169 -0.048767 -0.004038 -0.003710 0.004900 14 H 0.000053 0.000067 -0.003591 0.003579 -0.000513 0.000009 15 H -0.000538 0.003143 0.004227 0.000023 0.000039 -0.000226 16 H 0.003416 -0.000544 -0.004037 -0.000552 0.003514 0.000064 17 O 0.000143 0.009380 0.001656 -0.000001 -0.000064 -0.000001 18 H 0.000000 -0.000226 -0.000105 -0.000004 0.000003 -0.000004 13 14 15 16 17 18 1 C -0.040891 -0.002862 -0.005799 0.004246 0.237102 -0.017017 2 H -0.007088 0.003712 -0.000198 -0.000062 -0.035868 -0.002139 3 H 0.004924 -0.000058 0.000317 -0.000145 -0.035873 -0.002140 4 N 0.238764 -0.030177 -0.028300 -0.030445 -0.045451 0.003824 5 C -0.052679 0.004632 -0.003181 -0.004016 -0.000748 0.000112 6 H 0.004631 -0.000258 0.000067 0.000054 -0.000718 -0.000020 7 H -0.004029 0.000053 -0.000538 0.003416 0.000143 0.000000 8 H -0.003169 0.000067 0.003143 -0.000544 0.009380 -0.000226 9 C -0.048767 -0.003591 0.004227 -0.004037 0.001656 -0.000105 10 H -0.004038 0.003579 0.000023 -0.000552 -0.000001 -0.000004 11 H -0.003710 -0.000513 0.000039 0.003514 -0.000064 0.000003 12 H 0.004900 0.000009 -0.000226 0.000064 -0.000001 -0.000004 13 C 4.935732 0.391684 0.393948 0.394954 -0.000802 0.000113 14 H 0.391684 0.507754 -0.021638 -0.025067 -0.000712 -0.000020 15 H 0.393948 -0.021638 0.467988 -0.022931 0.009422 -0.000228 16 H 0.394954 -0.025067 -0.022931 0.503673 0.000143 0.000000 17 O -0.000802 -0.000712 0.009422 0.000143 8.095572 0.298889 18 H 0.000113 -0.000020 -0.000228 0.000000 0.298889 0.359406 Mulliken charges: 1 1 C 0.190126 2 H 0.166221 3 H 0.166222 4 N -0.398746 5 C -0.204427 6 H 0.173419 7 H 0.177725 8 H 0.203837 9 C -0.199208 10 H 0.179828 11 H 0.187156 12 H 0.179832 13 C -0.204477 14 H 0.173406 15 H 0.203866 16 H 0.177735 17 O -0.532070 18 H 0.359555 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.522569 4 N -0.398746 5 C 0.350555 9 C 0.347607 13 C 0.350530 17 O -0.172515 Electronic spatial extent (au): = 755.6744 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3395 Y= 3.7941 Z= -1.5256 Tot= 5.9627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2051 YY= -26.6498 ZZ= -25.6445 XY= -1.5079 XZ= -1.9478 YZ= -4.2518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7053 YY= -0.1500 ZZ= 0.8553 XY= -1.5079 XZ= -1.9478 YZ= -4.2518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.8340 YYY= -62.3533 ZZZ= 7.2020 XYY= 19.0363 XXY= -18.4660 XXZ= 3.3973 XZZ= 24.1058 YZZ= -10.3556 YYZ= -2.1989 XYZ= -5.3726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.5511 YYYY= -275.0737 ZZZZ= -195.3981 XXXY= 18.8253 XXXZ= 15.5404 YYYX= 21.3361 YYYZ= 11.2703 ZZZX= 4.8951 ZZZY= 2.1564 XXYY= -97.8816 XXZZ= -83.3194 YYZZ= -61.5323 XXYZ= 0.1899 YYXZ= -4.1679 ZZXY= 24.8490 N-N= 2.874425124360D+02 E-N=-1.237227015296D+03 KE= 2.870472992132D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036179345 0.000315891 -0.000546276 2 1 -0.012800989 -0.013156772 -0.008785489 3 1 -0.012807786 0.014184025 0.006997435 4 7 0.014155230 0.011643002 -0.020164995 5 6 0.007433987 0.006821141 0.007636988 6 1 -0.005196291 0.013930482 -0.000149597 7 1 -0.005943298 -0.007671828 0.011098074 8 1 0.013702159 0.000372578 -0.001290089 9 6 -0.007349935 0.003678465 -0.006356556 10 1 -0.005275168 -0.007318991 -0.012036584 11 1 -0.003487542 -0.006954067 0.012037184 12 1 -0.005272473 0.014080755 0.000328755 13 6 0.007422522 -0.010033854 -0.002095723 14 1 -0.005217228 -0.006840494 -0.012124635 15 1 0.013706491 0.000929995 -0.000978890 16 1 -0.005923325 -0.005766367 0.012203618 17 8 -0.024148907 -0.012020516 0.020822030 18 1 0.000823208 0.003806554 -0.006595248 ------------------------------------------------------------------- Cartesian Forces: Max 0.036179345 RMS 0.010922441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023798662 RMS 0.008396926 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05007 0.05007 0.05135 0.05172 0.05812 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.11238 0.13704 0.14557 0.14558 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.35740 0.35740 0.35740 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.95446298D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05948785 RMS(Int)= 0.00170810 Iteration 2 RMS(Cart)= 0.00135003 RMS(Int)= 0.00115910 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115910 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01764 0.00000 0.04502 0.04502 2.06703 R2 2.02201 0.01764 0.00000 0.04502 0.04502 2.06703 R3 2.91018 -0.01720 0.00000 -0.05644 -0.05644 2.85373 R4 2.70231 -0.02333 0.00000 -0.05432 -0.05432 2.64799 R5 2.77790 0.02380 0.00000 0.06313 0.06313 2.84102 R6 2.77790 0.02139 0.00000 0.05673 0.05673 2.83463 R7 2.77790 0.02380 0.00000 0.06314 0.06314 2.84103 R8 2.02201 0.01487 0.00000 0.03794 0.03794 2.05994 R9 2.02201 0.01466 0.00000 0.03741 0.03741 2.05942 R10 2.02201 0.01370 0.00000 0.03496 0.03496 2.05697 R11 2.02201 0.01504 0.00000 0.03837 0.03837 2.06038 R12 2.02201 0.01427 0.00000 0.03642 0.03642 2.05842 R13 2.02201 0.01503 0.00000 0.03836 0.03836 2.06037 R14 2.02201 0.01486 0.00000 0.03793 0.03793 2.05994 R15 2.02201 0.01371 0.00000 0.03498 0.03498 2.05699 R16 2.02201 0.01466 0.00000 0.03740 0.03740 2.05941 R17 1.81414 0.00745 0.00000 0.01298 0.01298 1.82712 A1 1.91063 0.00240 0.00000 0.03376 0.02912 1.93976 A2 1.91063 -0.00319 0.00000 -0.04377 -0.04281 1.86782 A3 1.91063 0.01312 0.00000 0.07565 0.07108 1.98171 A4 1.91063 -0.00319 0.00000 -0.04379 -0.04283 1.86780 A5 1.91063 0.01312 0.00000 0.07563 0.07105 1.98169 A6 1.91063 -0.02225 0.00000 -0.09748 -0.09762 1.81302 A7 1.91063 -0.00032 0.00000 -0.00952 -0.00939 1.90125 A8 1.91063 -0.00240 0.00000 -0.02364 -0.02350 1.88713 A9 1.91063 -0.00032 0.00000 -0.00948 -0.00936 1.90128 A10 1.91063 0.00157 0.00000 0.01703 0.01670 1.92733 A11 1.91063 -0.00010 0.00000 0.00857 0.00823 1.91887 A12 1.91063 0.00157 0.00000 0.01704 0.01670 1.92733 A13 1.91063 0.00003 0.00000 -0.00050 -0.00051 1.91013 A14 1.91063 -0.00187 0.00000 -0.01025 -0.01026 1.90037 A15 1.91063 -0.00089 0.00000 -0.00444 -0.00445 1.90618 A16 1.91063 0.00074 0.00000 0.00311 0.00309 1.91373 A17 1.91063 0.00037 0.00000 0.00169 0.00168 1.91232 A18 1.91063 0.00162 0.00000 0.01039 0.01037 1.92101 A19 1.91063 0.00073 0.00000 0.00490 0.00488 1.91552 A20 1.91063 -0.00226 0.00000 -0.01423 -0.01423 1.89640 A21 1.91063 0.00073 0.00000 0.00489 0.00487 1.91550 A22 1.91063 0.00046 0.00000 0.00093 0.00093 1.91156 A23 1.91063 -0.00013 0.00000 0.00260 0.00256 1.91319 A24 1.91063 0.00046 0.00000 0.00092 0.00093 1.91156 A25 1.91063 0.00003 0.00000 -0.00050 -0.00051 1.91012 A26 1.91063 -0.00089 0.00000 -0.00443 -0.00444 1.90619 A27 1.91063 -0.00187 0.00000 -0.01027 -0.01028 1.90035 A28 1.91063 0.00037 0.00000 0.00173 0.00173 1.91236 A29 1.91063 0.00074 0.00000 0.00311 0.00309 1.91372 A30 1.91063 0.00162 0.00000 0.01036 0.01034 1.92098 A31 1.91110 -0.00320 0.00000 -0.01785 -0.01785 1.89326 D1 3.14140 0.00023 0.00000 0.00553 0.00617 -3.13562 D2 -1.04739 0.00048 0.00000 0.00609 0.00679 -1.04060 D3 1.04700 0.00074 0.00000 0.00667 0.00743 1.05444 D4 -1.04739 -0.00074 0.00000 -0.00674 -0.00751 -1.05490 D5 1.04700 -0.00049 0.00000 -0.00619 -0.00689 1.04011 D6 3.14140 -0.00023 0.00000 -0.00560 -0.00624 3.13516 D7 1.04700 -0.00026 0.00000 -0.00063 -0.00069 1.04631 D8 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D9 -1.04739 0.00026 0.00000 0.00051 0.00057 -1.04682 D10 1.04720 0.00950 0.00000 0.06698 0.07189 1.11909 D11 -1.04719 -0.00950 0.00000 -0.06701 -0.07192 -1.11911 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D13 1.04526 -0.00030 0.00000 0.00257 0.00254 1.04780 D14 3.13965 -0.00052 0.00000 -0.00020 -0.00023 3.13943 D15 -1.04914 -0.00022 0.00000 0.00353 0.00351 -1.04563 D16 -1.04914 0.00188 0.00000 0.02692 0.02696 -1.02218 D17 1.04526 0.00165 0.00000 0.02415 0.02419 1.06945 D18 3.13965 0.00195 0.00000 0.02788 0.02792 -3.11561 D19 3.13965 -0.00094 0.00000 -0.00963 -0.00965 3.13001 D20 -1.04914 -0.00117 0.00000 -0.01240 -0.01241 -1.06155 D21 1.04526 -0.00087 0.00000 -0.00867 -0.00868 1.03658 D22 1.04694 0.00037 0.00000 0.00458 0.00459 1.05153 D23 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D24 -1.04745 -0.00037 0.00000 -0.00459 -0.00460 -1.05206 D25 3.14134 -0.00053 0.00000 -0.01112 -0.01123 3.13010 D26 -1.04745 -0.00090 0.00000 -0.01570 -0.01582 -1.06328 D27 1.04694 -0.00127 0.00000 -0.02029 -0.02043 1.02651 D28 -1.04745 0.00127 0.00000 0.02024 0.02038 -1.02708 D29 1.04694 0.00090 0.00000 0.01566 0.01579 1.06273 D30 3.14134 0.00053 0.00000 0.01107 0.01118 -3.13067 D31 -1.04743 0.00030 0.00000 -0.00237 -0.00235 -1.04977 D32 1.04697 0.00023 0.00000 -0.00327 -0.00325 1.04372 D33 3.14136 0.00052 0.00000 0.00041 0.00043 -3.14139 D34 3.14136 0.00095 0.00000 0.00984 0.00986 -3.13196 D35 -1.04743 0.00088 0.00000 0.00894 0.00896 -1.03847 D36 1.04697 0.00117 0.00000 0.01263 0.01264 1.05961 D37 1.04697 -0.00187 0.00000 -0.02670 -0.02674 1.02023 D38 3.14136 -0.00194 0.00000 -0.02760 -0.02764 3.11372 D39 -1.04743 -0.00165 0.00000 -0.02392 -0.02396 -1.07138 Item Value Threshold Converged? Maximum Force 0.023799 0.000015 NO RMS Force 0.008397 0.000010 NO Maximum Displacement 0.226749 0.000060 NO RMS Displacement 0.059477 0.000040 NO Predicted change in Energy=-1.063179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360925 1.330717 -1.254336 2 1 0 -0.759245 0.785728 -2.115022 3 1 0 -0.759617 2.348452 -1.212916 4 7 0 -0.845309 0.615557 -0.015621 5 6 0 -0.327548 1.336532 1.197781 6 1 0 -0.698015 2.361722 1.196270 7 1 0 -0.679388 0.821072 2.091184 8 1 0 0.760680 1.342108 1.174009 9 6 0 -2.345252 0.623242 -0.028836 10 1 0 -2.708524 0.108188 -0.918511 11 1 0 -2.704190 0.108804 0.861685 12 1 0 -2.708454 1.651268 -0.027071 13 6 0 -0.327618 -0.795799 -0.033271 14 1 0 -0.699753 -1.307701 -0.920812 15 1 0 0.760588 -0.778050 -0.051965 16 1 0 -0.677828 -1.311123 0.860846 17 8 0 1.035354 1.271994 -1.151990 18 1 0 1.417891 1.715999 -1.920988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093825 0.000000 3 H 1.093826 1.804412 0.000000 4 N 1.510131 2.108044 2.108028 0.000000 5 C 2.452351 3.385914 2.649930 1.503405 0.000000 6 H 2.679939 3.667719 2.410011 2.130603 1.090075 7 H 3.399067 4.207112 3.640935 2.123298 1.089798 8 H 2.674881 3.665714 3.003572 2.126570 1.088502 9 C 2.437196 2.625641 2.625383 1.500021 2.466679 10 H 2.668066 2.385453 2.983906 2.131714 3.414172 11 H 3.385484 3.619643 3.619579 2.117051 2.696053 12 H 2.668300 2.984646 2.385426 2.131699 2.695930 13 C 2.452383 2.649758 3.385927 1.503410 2.462179 14 H 2.680913 2.410834 3.668292 2.130605 3.408657 15 H 2.674020 3.001915 3.665221 2.126585 2.686515 16 H 3.399079 3.641318 4.207097 2.123285 2.691895 17 O 1.401256 2.093913 2.093895 2.293280 2.717184 18 H 1.938312 2.375494 2.375480 3.156496 3.594061 6 7 8 9 10 6 H 0.000000 7 H 1.781803 0.000000 8 H 1.779860 1.785073 0.000000 9 C 2.690091 2.703466 3.407407 0.000000 10 H 3.686850 3.699170 4.235160 1.090306 0.000000 11 H 3.035181 2.473624 3.691058 1.089270 1.780201 12 H 2.458287 3.048498 3.684164 1.090302 1.782067 13 C 3.408652 2.692828 2.685622 2.466687 2.696211 14 H 4.236356 3.688389 3.680032 2.689206 2.457622 15 H 3.680188 3.037073 2.449099 3.407403 3.683891 16 H 3.688185 2.461704 3.034306 2.704367 3.050292 17 O 3.115510 3.696194 2.343210 3.620891 3.927541 18 H 3.822475 4.614867 3.186021 4.351506 4.540629 11 12 13 14 15 11 H 0.000000 12 H 1.780196 0.000000 13 C 2.695802 3.414170 0.000000 14 H 3.033406 3.686347 1.090073 0.000000 15 H 3.691334 4.235146 1.088511 1.779893 0.000000 16 H 2.474336 3.699676 1.089793 1.781796 1.785057 17 O 4.403644 3.927517 2.717534 3.117510 2.342697 18 H 5.226652 4.540686 3.594358 3.824596 3.185212 16 17 18 16 H 0.000000 17 O 3.695807 0.000000 18 H 4.614553 0.966868 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6037451 2.7871392 2.7824408 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.4508411635 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.58D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.015364 -0.010569 0.018306 Rot= 0.999994 -0.000002 0.002941 0.001697 Ang= -0.39 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.392190213 A.U. after 13 cycles NFock= 13 Conv=0.22D-09 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013312887 -0.002802203 0.004852542 2 1 -0.000983903 0.000275614 -0.001765507 3 1 -0.000990917 0.001388353 -0.001122436 4 7 -0.002961686 0.002028080 -0.003527045 5 6 0.002066800 0.001292251 0.007738205 6 1 -0.001245622 0.000006696 -0.001112598 7 1 -0.001037707 -0.000778417 -0.000388992 8 1 -0.000978759 -0.000574582 -0.001169716 9 6 -0.004714752 -0.001256540 0.002184760 10 1 0.001178319 -0.000665184 -0.000392198 11 1 -0.000226803 -0.000278652 0.000482508 12 1 0.001179904 0.000669816 0.000382032 13 6 0.002060471 -0.007348638 0.002744879 14 1 -0.001242314 0.000965197 -0.000560110 15 1 -0.000978522 0.001300660 -0.000077050 16 1 -0.001040259 0.000724439 0.000477771 17 8 -0.006861924 0.004936178 -0.008543480 18 1 0.003464786 0.000116934 -0.000203566 ------------------------------------------------------------------- Cartesian Forces: Max 0.013312887 RMS 0.003271276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014340351 RMS 0.002488884 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.86D-03 DEPred=-1.06D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3568D-01 Trust test= 8.33D-01 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05054 0.05117 0.05186 0.05903 0.06020 Eigenvalues --- 0.06099 0.06099 0.06130 0.06134 0.06141 Eigenvalues --- 0.06320 0.10894 0.13166 0.14468 0.14604 Eigenvalues --- 0.15788 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16160 Eigenvalues --- 0.24347 0.28902 0.34723 0.35740 0.35751 Eigenvalues --- 0.37035 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38846 0.40590 0.55379 RFO step: Lambda=-2.17999564D-03 EMin= 2.29999986D-03 Quartic linear search produced a step of -0.09051. Iteration 1 RMS(Cart)= 0.03241109 RMS(Int)= 0.00046274 Iteration 2 RMS(Cart)= 0.00056535 RMS(Int)= 0.00014391 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06703 0.00161 -0.00408 0.01368 0.00961 2.07664 R2 2.06703 0.00161 -0.00408 0.01368 0.00961 2.07664 R3 2.85373 0.00996 0.00511 0.01915 0.02426 2.87800 R4 2.64799 -0.00424 0.00492 -0.02111 -0.01619 2.63180 R5 2.84102 0.00365 -0.00571 0.02295 0.01723 2.85826 R6 2.83463 0.00255 -0.00513 0.01878 0.01364 2.84827 R7 2.84103 0.00365 -0.00571 0.02294 0.01722 2.85826 R8 2.05994 0.00043 -0.00343 0.00928 0.00585 2.06579 R9 2.05942 0.00038 -0.00339 0.00906 0.00567 2.06509 R10 2.05697 -0.00096 -0.00316 0.00527 0.00211 2.05908 R11 2.06038 0.00024 -0.00347 0.00892 0.00544 2.06582 R12 2.05842 0.00060 -0.00330 0.00937 0.00607 2.06449 R13 2.06037 0.00024 -0.00347 0.00891 0.00544 2.06581 R14 2.05994 0.00043 -0.00343 0.00927 0.00584 2.06578 R15 2.05699 -0.00096 -0.00317 0.00528 0.00211 2.05910 R16 2.05941 0.00038 -0.00339 0.00905 0.00567 2.06508 R17 1.82712 0.00159 -0.00117 0.00538 0.00421 1.83132 A1 1.93976 0.00030 -0.00264 -0.01502 -0.01756 1.92219 A2 1.86782 -0.00296 0.00387 -0.01805 -0.01454 1.85328 A3 1.98171 -0.00386 -0.00643 0.00451 -0.00154 1.98017 A4 1.86780 -0.00297 0.00388 -0.01808 -0.01457 1.85323 A5 1.98169 -0.00386 -0.00643 0.00450 -0.00155 1.98014 A6 1.81302 0.01434 0.00884 0.04295 0.05167 1.86469 A7 1.90125 0.00117 0.00085 0.01683 0.01762 1.91887 A8 1.88713 -0.00004 0.00213 -0.00342 -0.00112 1.88601 A9 1.90128 0.00117 0.00085 0.01686 0.01764 1.91892 A10 1.92733 -0.00094 -0.00151 -0.01361 -0.01519 1.91214 A11 1.91887 -0.00037 -0.00075 -0.00218 -0.00336 1.91551 A12 1.92733 -0.00094 -0.00151 -0.01360 -0.01518 1.91215 A13 1.91013 -0.00183 0.00005 -0.01125 -0.01126 1.89887 A14 1.90037 -0.00123 0.00093 -0.00939 -0.00851 1.89186 A15 1.90618 -0.00121 0.00040 -0.00671 -0.00634 1.89985 A16 1.91373 0.00120 -0.00028 0.00527 0.00491 1.91864 A17 1.91232 0.00157 -0.00015 0.00959 0.00940 1.92172 A18 1.92101 0.00145 -0.00094 0.01219 0.01124 1.93224 A19 1.91552 -0.00167 -0.00044 -0.00834 -0.00880 1.90671 A20 1.89640 0.00061 0.00129 0.00045 0.00174 1.89814 A21 1.91550 -0.00167 -0.00044 -0.00837 -0.00883 1.90667 A22 1.91156 0.00055 -0.00008 0.00351 0.00343 1.91499 A23 1.91319 0.00162 -0.00023 0.00919 0.00892 1.92211 A24 1.91156 0.00055 -0.00008 0.00350 0.00342 1.91498 A25 1.91012 -0.00184 0.00005 -0.01127 -0.01128 1.89884 A26 1.90619 -0.00121 0.00040 -0.00671 -0.00633 1.89986 A27 1.90035 -0.00123 0.00093 -0.00939 -0.00851 1.89184 A28 1.91236 0.00157 -0.00016 0.00962 0.00943 1.92179 A29 1.91372 0.00121 -0.00028 0.00527 0.00491 1.91864 A30 1.92098 0.00145 -0.00094 0.01217 0.01122 1.93220 A31 1.89326 0.00564 0.00162 0.02761 0.02923 1.92249 D1 -3.13562 0.00184 -0.00056 0.02638 0.02573 -3.10989 D2 -1.04060 0.00137 -0.00061 0.01770 0.01690 -1.02370 D3 1.05444 0.00090 -0.00067 0.00904 0.00810 1.06254 D4 -1.05490 -0.00090 0.00068 -0.01003 -0.00908 -1.06399 D5 1.04011 -0.00137 0.00062 -0.01871 -0.01791 1.02220 D6 3.13516 -0.00184 0.00057 -0.02737 -0.02671 3.10844 D7 1.04631 0.00047 0.00006 0.00816 0.00831 1.05462 D8 3.14133 0.00000 0.00001 -0.00052 -0.00052 3.14081 D9 -1.04682 -0.00047 -0.00005 -0.00918 -0.00932 -1.05614 D10 1.11909 -0.00325 -0.00651 -0.00663 -0.01373 1.10536 D11 -1.11911 0.00325 0.00651 0.00651 0.01361 -1.10550 D12 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D13 1.04780 -0.00043 -0.00023 -0.00300 -0.00325 1.04455 D14 3.13943 -0.00080 0.00002 -0.00896 -0.00893 3.13049 D15 -1.04563 -0.00050 -0.00032 -0.00381 -0.00415 -1.04978 D16 -1.02218 -0.00054 -0.00244 -0.00104 -0.00345 -1.02564 D17 1.06945 -0.00091 -0.00219 -0.00700 -0.00914 1.06031 D18 -3.11561 -0.00061 -0.00253 -0.00185 -0.00435 -3.11996 D19 3.13001 0.00150 0.00087 0.02650 0.02734 -3.12583 D20 -1.06155 0.00113 0.00112 0.02054 0.02166 -1.03989 D21 1.03658 0.00143 0.00079 0.02569 0.02645 1.06303 D22 1.05153 -0.00005 -0.00042 0.00038 -0.00002 1.05151 D23 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14131 D24 -1.05206 0.00005 0.00042 -0.00046 -0.00005 -1.05211 D25 3.13010 0.00081 0.00102 0.01084 0.01184 -3.14124 D26 -1.06328 0.00086 0.00143 0.01044 0.01184 -1.05144 D27 1.02651 0.00091 0.00185 0.01000 0.01181 1.03833 D28 -1.02708 -0.00091 -0.00184 -0.01012 -0.01192 -1.03900 D29 1.06273 -0.00086 -0.00143 -0.01052 -0.01192 1.05081 D30 -3.13067 -0.00081 -0.00101 -0.01096 -0.01195 3.14057 D31 -1.04977 0.00043 0.00021 0.00345 0.00368 -1.04609 D32 1.04372 0.00050 0.00029 0.00429 0.00460 1.04832 D33 -3.14139 0.00080 -0.00004 0.00942 0.00938 -3.13201 D34 -3.13196 -0.00150 -0.00089 -0.02604 -0.02690 3.12432 D35 -1.03847 -0.00142 -0.00081 -0.02520 -0.02598 -1.06445 D36 1.05961 -0.00113 -0.00114 -0.02007 -0.02121 1.03840 D37 1.02023 0.00054 0.00242 0.00150 0.00390 1.02413 D38 3.11372 0.00062 0.00250 0.00235 0.00482 3.11854 D39 -1.07138 0.00092 0.00217 0.00748 0.00960 -1.06178 Item Value Threshold Converged? Maximum Force 0.014340 0.000015 NO RMS Force 0.002489 0.000010 NO Maximum Displacement 0.147853 0.000060 NO RMS Displacement 0.032176 0.000040 NO Predicted change in Energy=-1.199546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338877 1.335650 -1.263090 2 1 0 -0.760074 0.788533 -2.117991 3 1 0 -0.761166 2.349155 -1.217435 4 7 0 -0.829393 0.614806 -0.014405 5 6 0 -0.331966 1.329093 1.222564 6 1 0 -0.713064 2.353655 1.214889 7 1 0 -0.707028 0.798720 2.101337 8 1 0 0.757584 1.334630 1.211765 9 6 0 -2.336512 0.624536 -0.030905 10 1 0 -2.690431 0.106937 -0.926388 11 1 0 -2.700894 0.109370 0.860918 12 1 0 -2.690185 1.658922 -0.029756 13 6 0 -0.332233 -0.813677 -0.014436 14 1 0 -0.714802 -1.319737 -0.904688 15 1 0 0.757312 -0.807318 -0.026222 16 1 0 -0.706036 -1.308922 0.885119 17 8 0 1.053005 1.312723 -1.221612 18 1 0 1.417605 1.761639 -1.999228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098909 0.000000 3 H 1.098911 1.801816 0.000000 4 N 1.522970 2.111886 2.111848 0.000000 5 C 2.485672 3.410981 2.679242 1.512525 0.000000 6 H 2.704945 3.682377 2.432804 2.132672 1.093170 7 H 3.426835 4.219673 3.663472 2.127242 1.092798 8 H 2.706867 3.699835 3.039223 2.130759 1.089618 9 C 2.452450 2.620683 2.619900 1.507241 2.466939 10 H 2.674493 2.368705 2.972257 2.133801 3.416726 11 H 3.405039 3.619660 3.619216 2.127010 2.688927 12 H 2.674746 2.973823 2.368145 2.133767 2.690407 13 C 2.485716 2.678631 3.410967 1.512524 2.474193 14 H 2.705707 2.432890 3.682489 2.132649 3.418781 15 H 2.706249 3.037219 3.699741 2.130776 2.703747 16 H 3.426860 3.663455 4.219632 2.127225 2.685688 17 O 1.392688 2.089384 2.089360 2.342618 2.809344 18 H 1.951562 2.388164 2.388184 3.209946 3.691618 6 7 8 9 10 6 H 0.000000 7 H 1.789874 0.000000 8 H 1.789198 1.795446 0.000000 9 C 2.679074 2.689240 3.409090 0.000000 10 H 3.680053 3.685047 4.238837 1.093187 0.000000 11 H 3.018870 2.447313 3.685841 1.092482 1.787338 12 H 2.437376 3.035526 3.678811 1.093179 1.792375 13 C 3.418810 2.686408 2.703052 2.466954 2.690777 14 H 4.241040 3.677514 3.700400 2.678364 2.437002 15 H 3.700556 3.041407 2.473975 3.409102 3.678735 16 H 3.677400 2.433381 3.039284 2.689946 3.037110 17 O 3.184192 3.795248 2.451342 3.657897 3.943905 18 H 3.901382 4.717617 3.305819 4.388701 4.556861 11 12 13 14 15 11 H 0.000000 12 H 1.787323 0.000000 13 C 2.688645 3.416711 0.000000 14 H 3.017328 3.679681 1.093163 0.000000 15 H 3.685990 4.238819 1.089628 1.789245 0.000000 16 H 2.447774 3.685369 1.092792 1.789861 1.795421 17 O 4.458334 3.943583 2.810291 3.186759 2.451727 18 H 5.279437 4.556677 3.692368 3.903851 3.305794 16 17 18 16 H 0.000000 17 O 3.795466 0.000000 18 H 4.717802 0.969095 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5563891 2.7146928 2.7047548 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2940157331 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.017208 0.009317 -0.015975 Rot= 0.999997 -0.000014 -0.002087 -0.001219 Ang= -0.28 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393042743 A.U. after 12 cycles NFock= 12 Conv=0.43D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003098105 0.000459727 -0.000790157 2 1 0.000156324 0.000881149 0.000745610 3 1 0.000155651 -0.001086828 -0.000390855 4 7 0.000100232 0.000247381 -0.000426230 5 6 0.000528685 0.000649121 0.001481529 6 1 0.000468329 -0.001712816 -0.000286002 7 1 0.000702429 0.000727622 -0.001691172 8 1 -0.001126126 -0.000112723 -0.000572178 9 6 -0.002132557 0.000153252 -0.000257931 10 1 0.000748257 0.000798976 0.001432731 11 1 0.000963577 0.000781302 -0.001355919 12 1 0.000748697 -0.001642779 0.000024013 13 6 0.000524569 -0.001602649 0.000181294 14 1 0.000475064 0.001106053 0.001338736 15 1 -0.001124674 0.000556623 -0.000182990 16 1 0.000698375 0.001096647 -0.001479103 17 8 -0.004374444 -0.000585483 0.000995698 18 1 -0.000610492 -0.000714575 0.001232925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004374444 RMS 0.001170843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005251224 RMS 0.001114365 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.53D-04 DEPred=-1.20D-03 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8411D-01 Trust test= 7.11D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00762 0.00766 0.00766 0.01295 Eigenvalues --- 0.05049 0.05173 0.05351 0.05565 0.06096 Eigenvalues --- 0.06164 0.06170 0.06181 0.06231 0.06239 Eigenvalues --- 0.06375 0.11024 0.13408 0.14448 0.14465 Eigenvalues --- 0.14732 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16124 Eigenvalues --- 0.26395 0.30183 0.35624 0.35740 0.36203 Eigenvalues --- 0.37039 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37471 Eigenvalues --- 0.39116 0.44387 0.55851 RFO step: Lambda=-1.80896609D-04 EMin= 2.30002200D-03 Quartic linear search produced a step of -0.20772. Iteration 1 RMS(Cart)= 0.01144538 RMS(Int)= 0.00006554 Iteration 2 RMS(Cart)= 0.00007271 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07664 -0.00108 -0.00200 -0.00018 -0.00217 2.07446 R2 2.07664 -0.00108 -0.00200 -0.00017 -0.00217 2.07447 R3 2.87800 -0.00247 -0.00504 0.00153 -0.00351 2.87449 R4 2.63180 -0.00490 0.00336 -0.01332 -0.00996 2.62184 R5 2.85826 -0.00090 -0.00358 0.00211 -0.00147 2.85678 R6 2.84827 -0.00033 -0.00283 0.00239 -0.00044 2.84783 R7 2.85826 -0.00090 -0.00358 0.00209 -0.00149 2.85677 R8 2.06579 -0.00177 -0.00121 -0.00264 -0.00385 2.06194 R9 2.06509 -0.00195 -0.00118 -0.00308 -0.00426 2.06083 R10 2.05908 -0.00112 -0.00044 -0.00236 -0.00279 2.05629 R11 2.06582 -0.00179 -0.00113 -0.00283 -0.00396 2.06187 R12 2.06449 -0.00180 -0.00126 -0.00261 -0.00387 2.06062 R13 2.06581 -0.00180 -0.00113 -0.00283 -0.00396 2.06185 R14 2.06578 -0.00177 -0.00121 -0.00264 -0.00386 2.06192 R15 2.05910 -0.00112 -0.00044 -0.00235 -0.00279 2.05631 R16 2.06508 -0.00195 -0.00118 -0.00308 -0.00426 2.06082 R17 1.83132 -0.00155 -0.00087 -0.00114 -0.00201 1.82931 A1 1.92219 -0.00076 0.00365 -0.00528 -0.00158 1.92061 A2 1.85328 0.00144 0.00302 0.00115 0.00423 1.85751 A3 1.98017 0.00148 0.00032 0.00258 0.00291 1.98309 A4 1.85323 0.00144 0.00303 0.00118 0.00427 1.85750 A5 1.98014 0.00149 0.00032 0.00267 0.00300 1.98314 A6 1.86469 -0.00525 -0.01073 -0.00233 -0.01303 1.85166 A7 1.91887 -0.00047 -0.00366 -0.00140 -0.00508 1.91378 A8 1.88601 0.00055 0.00023 0.00616 0.00637 1.89239 A9 1.91892 -0.00048 -0.00366 -0.00146 -0.00515 1.91377 A10 1.91214 0.00023 0.00316 0.00071 0.00390 1.91603 A11 1.91551 -0.00004 0.00070 -0.00455 -0.00380 1.91171 A12 1.91215 0.00023 0.00315 0.00072 0.00391 1.91606 A13 1.89887 -0.00034 0.00234 -0.00497 -0.00263 1.89624 A14 1.89186 -0.00006 0.00177 -0.00222 -0.00044 1.89141 A15 1.89985 -0.00076 0.00132 -0.00595 -0.00463 1.89522 A16 1.91864 0.00032 -0.00102 0.00386 0.00285 1.92149 A17 1.92172 0.00041 -0.00195 0.00388 0.00192 1.92364 A18 1.93224 0.00040 -0.00233 0.00502 0.00268 1.93493 A19 1.90671 -0.00013 0.00183 -0.00322 -0.00139 1.90532 A20 1.89814 -0.00052 -0.00036 -0.00196 -0.00232 1.89581 A21 1.90667 -0.00013 0.00183 -0.00323 -0.00139 1.90528 A22 1.91499 0.00028 -0.00071 0.00218 0.00146 1.91646 A23 1.92211 0.00020 -0.00185 0.00393 0.00209 1.92420 A24 1.91498 0.00029 -0.00071 0.00218 0.00147 1.91645 A25 1.89884 -0.00034 0.00234 -0.00498 -0.00263 1.89622 A26 1.89986 -0.00077 0.00131 -0.00599 -0.00467 1.89519 A27 1.89184 -0.00006 0.00177 -0.00219 -0.00041 1.89143 A28 1.92179 0.00041 -0.00196 0.00389 0.00193 1.92372 A29 1.91864 0.00032 -0.00102 0.00386 0.00285 1.92149 A30 1.93220 0.00041 -0.00233 0.00502 0.00269 1.93489 A31 1.92249 -0.00006 -0.00607 0.00867 0.00260 1.92509 D1 -3.10989 -0.00058 -0.00534 -0.00032 -0.00565 -3.11554 D2 -1.02370 -0.00025 -0.00351 0.00344 -0.00006 -1.02376 D3 1.06254 0.00008 -0.00168 0.00717 0.00551 1.06805 D4 -1.06399 -0.00008 0.00189 -0.00525 -0.00339 -1.06737 D5 1.02220 0.00025 0.00372 -0.00150 0.00221 1.02441 D6 3.10844 0.00059 0.00555 0.00224 0.00777 3.11622 D7 1.05462 -0.00033 -0.00173 -0.00272 -0.00445 1.05016 D8 3.14081 0.00000 0.00011 0.00103 0.00114 -3.14124 D9 -1.05614 0.00034 0.00194 0.00476 0.00671 -1.04943 D10 1.10536 0.00076 0.00285 -0.00146 0.00142 1.10678 D11 -1.10550 -0.00076 -0.00283 0.00134 -0.00152 -1.10702 D12 3.14156 0.00000 0.00001 -0.00011 -0.00010 3.14147 D13 1.04455 0.00046 0.00068 0.01044 0.01112 1.05567 D14 3.13049 0.00061 0.00186 0.01093 0.01278 -3.13991 D15 -1.04978 0.00061 0.00086 0.01219 0.01305 -1.03673 D16 -1.02564 -0.00007 0.00072 0.00331 0.00403 -1.02160 D17 1.06031 0.00008 0.00190 0.00381 0.00569 1.06600 D18 -3.11996 0.00009 0.00090 0.00507 0.00596 -3.11400 D19 -3.12583 -0.00047 -0.00568 0.00482 -0.00084 -3.12668 D20 -1.03989 -0.00032 -0.00450 0.00531 0.00082 -1.03907 D21 1.06303 -0.00032 -0.00549 0.00657 0.00109 1.06411 D22 1.05151 0.00004 0.00000 0.00035 0.00035 1.05186 D23 3.14131 0.00000 0.00001 -0.00009 -0.00008 3.14123 D24 -1.05211 -0.00004 0.00001 -0.00052 -0.00050 -1.05261 D25 -3.14124 -0.00008 -0.00246 0.00274 0.00029 -3.14095 D26 -1.05144 -0.00012 -0.00246 0.00230 -0.00014 -1.05158 D27 1.03833 -0.00016 -0.00245 0.00188 -0.00056 1.03776 D28 -1.03900 0.00016 0.00248 -0.00198 0.00048 -1.03851 D29 1.05081 0.00012 0.00248 -0.00241 0.00005 1.05086 D30 3.14057 0.00008 0.00248 -0.00284 -0.00037 3.14020 D31 -1.04609 -0.00045 -0.00076 -0.01016 -0.01092 -1.05702 D32 1.04832 -0.00061 -0.00096 -0.01193 -0.01288 1.03544 D33 -3.13201 -0.00060 -0.00195 -0.01067 -0.01261 3.13857 D34 3.12432 0.00048 0.00559 -0.00458 0.00099 3.12531 D35 -1.06445 0.00032 0.00540 -0.00635 -0.00096 -1.06541 D36 1.03840 0.00032 0.00441 -0.00509 -0.00069 1.03771 D37 1.02413 0.00008 -0.00081 -0.00306 -0.00387 1.02026 D38 3.11854 -0.00008 -0.00100 -0.00483 -0.00583 3.11272 D39 -1.06178 -0.00008 -0.00199 -0.00358 -0.00556 -1.06734 Item Value Threshold Converged? Maximum Force 0.005251 0.000015 NO RMS Force 0.001114 0.000010 NO Maximum Displacement 0.050866 0.000060 NO RMS Displacement 0.011454 0.000040 NO Predicted change in Energy=-1.480382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340846 1.335299 -1.262086 2 1 0 -0.757723 0.792349 -2.120279 3 1 0 -0.757245 2.350176 -1.220634 4 7 0 -0.835698 0.616095 -0.016434 5 6 0 -0.331063 1.329846 1.216966 6 1 0 -0.715848 2.350862 1.211146 7 1 0 -0.695807 0.797010 2.095794 8 1 0 0.756771 1.337822 1.192405 9 6 0 -2.342632 0.623400 -0.029204 10 1 0 -2.695817 0.105668 -0.922343 11 1 0 -2.700908 0.108113 0.862517 12 1 0 -2.695851 1.655723 -0.026636 13 6 0 -0.330931 -0.808880 -0.017853 14 1 0 -0.716765 -1.314750 -0.904292 15 1 0 0.756888 -0.791470 -0.038324 16 1 0 -0.694513 -1.303201 0.883663 17 8 0 1.044805 1.299928 -1.201659 18 1 0 1.426031 1.744722 -1.972311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097760 0.000000 3 H 1.097762 1.798940 0.000000 4 N 1.521112 2.112655 2.112650 0.000000 5 C 2.479077 3.407073 2.676677 1.511745 0.000000 6 H 2.699791 3.678193 2.432132 2.128552 1.091131 7 H 3.419226 4.216530 3.662621 2.124572 1.090546 8 H 2.688735 3.683084 3.023220 2.125591 1.088140 9 C 2.456409 2.629272 2.629584 1.507006 2.469497 10 H 2.678303 2.379662 2.980748 2.131021 3.415745 11 H 3.404381 3.625082 3.625492 2.123583 2.689689 12 H 2.678629 2.980787 2.380355 2.130985 2.691647 13 C 2.479055 2.676991 3.407060 1.511735 2.469601 14 H 2.700387 2.433140 3.678776 2.128521 3.412095 15 H 2.688077 3.022758 3.682444 2.125570 2.694323 16 H 3.419210 3.663195 4.216535 2.124571 2.678829 17 O 1.387419 2.085811 2.085849 2.325656 2.782742 18 H 1.947795 2.386984 2.387109 3.196041 3.664832 6 7 8 9 10 6 H 0.000000 7 H 1.788144 0.000000 8 H 1.787515 1.794037 0.000000 9 C 2.677502 2.694029 3.407202 0.000000 10 H 3.675996 3.686074 4.232106 1.091092 0.000000 11 H 3.015282 2.452749 3.684637 1.090435 1.784869 12 H 2.436336 3.040111 3.675285 1.091082 1.790240 13 C 3.412121 2.679463 2.693724 2.469513 2.692059 14 H 4.232232 3.668854 3.688304 2.676873 2.436095 15 H 3.688412 3.031180 2.459386 3.407194 3.675257 16 H 3.668770 2.424902 3.029282 2.694701 3.041675 17 O 3.166384 3.762426 2.411626 3.647885 3.936563 18 H 3.884515 4.685065 3.260200 4.385869 4.558351 11 12 13 14 15 11 H 0.000000 12 H 1.784857 0.000000 13 C 2.689372 3.415727 0.000000 14 H 3.013798 3.675700 1.091122 0.000000 15 H 3.684714 4.232056 1.088151 1.787562 0.000000 16 H 2.453136 3.686357 1.090540 1.788131 1.794016 17 O 4.439775 3.936975 2.782285 3.166716 2.410433 18 H 5.267482 4.558891 3.664383 3.884920 3.258884 16 17 18 16 H 0.000000 17 O 3.761658 0.000000 18 H 4.684349 0.968029 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5736238 2.7354186 2.7244194 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9758188643 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.006221 -0.003027 0.004881 Rot= 1.000000 0.000039 0.000610 0.000392 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393208201 A.U. after 11 cycles NFock= 11 Conv=0.60D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715561 -0.000134070 0.000208103 2 1 -0.000233753 0.000278568 0.000170244 3 1 -0.000237633 -0.000288748 -0.000157474 4 7 -0.000510632 0.000092196 -0.000157995 5 6 0.000007418 0.000298414 0.000447311 6 1 0.000127821 -0.000381743 0.000107497 7 1 0.000212159 0.000222254 -0.000396087 8 1 -0.000317969 0.000086723 -0.000007442 9 6 -0.000138983 0.000052243 -0.000082135 10 1 0.000150637 0.000209050 0.000322515 11 1 0.000235037 0.000184471 -0.000316493 12 1 0.000150411 -0.000382201 -0.000022003 13 6 0.000009768 -0.000544601 -0.000029400 14 1 0.000134654 0.000098679 0.000381231 15 1 -0.000325482 -0.000043791 -0.000075524 16 1 0.000202551 0.000234475 -0.000392320 17 8 -0.000202841 0.000293485 -0.000477222 18 1 0.000021275 -0.000275404 0.000477193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715561 RMS 0.000274444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498676 RMS 0.000179823 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-04 DEPred=-1.48D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 8.4853D-01 1.3491D-01 Trust test= 1.12D+00 RLast= 4.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00743 0.00766 0.00766 0.01295 Eigenvalues --- 0.05117 0.05125 0.05262 0.05637 0.06102 Eigenvalues --- 0.06185 0.06190 0.06219 0.06244 0.06246 Eigenvalues --- 0.06370 0.10934 0.13351 0.14463 0.14612 Eigenvalues --- 0.14734 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16307 Eigenvalues --- 0.26371 0.30174 0.34215 0.35740 0.36167 Eigenvalues --- 0.36956 0.37101 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38247 0.44044 0.55327 RFO step: Lambda=-1.42693355D-05 EMin= 2.30083155D-03 Quartic linear search produced a step of 0.09332. Iteration 1 RMS(Cart)= 0.00340580 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07446 -0.00018 -0.00020 -0.00027 -0.00047 2.07399 R2 2.07447 -0.00018 -0.00020 -0.00027 -0.00047 2.07399 R3 2.87449 -0.00022 -0.00033 -0.00032 -0.00065 2.87384 R4 2.62184 -0.00018 -0.00093 -0.00012 -0.00105 2.62079 R5 2.85678 0.00024 -0.00014 0.00108 0.00094 2.85773 R6 2.84783 -0.00040 -0.00004 -0.00101 -0.00105 2.84678 R7 2.85677 0.00025 -0.00014 0.00111 0.00097 2.85773 R8 2.06194 -0.00040 -0.00036 -0.00088 -0.00124 2.06070 R9 2.06083 -0.00050 -0.00040 -0.00114 -0.00154 2.05929 R10 2.05629 -0.00032 -0.00026 -0.00074 -0.00100 2.05529 R11 2.06187 -0.00041 -0.00037 -0.00091 -0.00128 2.06059 R12 2.06062 -0.00042 -0.00036 -0.00094 -0.00130 2.05933 R13 2.06185 -0.00041 -0.00037 -0.00090 -0.00127 2.06058 R14 2.06192 -0.00040 -0.00036 -0.00088 -0.00124 2.06068 R15 2.05631 -0.00032 -0.00026 -0.00076 -0.00102 2.05528 R16 2.06082 -0.00050 -0.00040 -0.00114 -0.00154 2.05928 R17 1.82931 -0.00050 -0.00019 -0.00081 -0.00100 1.82831 A1 1.92061 -0.00020 -0.00015 -0.00318 -0.00333 1.91729 A2 1.85751 -0.00002 0.00039 -0.00120 -0.00081 1.85670 A3 1.98309 0.00022 0.00027 0.00234 0.00261 1.98570 A4 1.85750 -0.00002 0.00040 -0.00130 -0.00091 1.85660 A5 1.98314 0.00021 0.00028 0.00214 0.00242 1.98556 A6 1.85166 -0.00021 -0.00122 0.00091 -0.00031 1.85135 A7 1.91378 -0.00005 -0.00047 -0.00011 -0.00059 1.91320 A8 1.89239 0.00006 0.00059 -0.00026 0.00033 1.89272 A9 1.91377 -0.00004 -0.00048 0.00002 -0.00047 1.91330 A10 1.91603 -0.00002 0.00036 -0.00038 -0.00002 1.91602 A11 1.91171 0.00009 -0.00035 0.00111 0.00076 1.91246 A12 1.91606 -0.00003 0.00036 -0.00040 -0.00003 1.91603 A13 1.89624 0.00012 -0.00025 0.00085 0.00060 1.89684 A14 1.89141 -0.00001 -0.00004 -0.00017 -0.00022 1.89120 A15 1.89522 0.00003 -0.00043 0.00040 -0.00003 1.89518 A16 1.92149 -0.00005 0.00027 -0.00049 -0.00022 1.92127 A17 1.92364 -0.00006 0.00018 -0.00040 -0.00022 1.92342 A18 1.93493 -0.00001 0.00025 -0.00014 0.00011 1.93504 A19 1.90532 0.00000 -0.00013 -0.00001 -0.00014 1.90518 A20 1.89581 -0.00014 -0.00022 -0.00086 -0.00108 1.89473 A21 1.90528 0.00000 -0.00013 -0.00002 -0.00015 1.90513 A22 1.91646 0.00007 0.00014 0.00040 0.00053 1.91699 A23 1.92420 0.00001 0.00019 0.00009 0.00029 1.92448 A24 1.91645 0.00007 0.00014 0.00039 0.00052 1.91697 A25 1.89622 0.00012 -0.00025 0.00084 0.00059 1.89681 A26 1.89519 0.00004 -0.00044 0.00050 0.00006 1.89525 A27 1.89143 -0.00002 -0.00004 -0.00025 -0.00029 1.89114 A28 1.92372 -0.00007 0.00018 -0.00043 -0.00026 1.92346 A29 1.92149 -0.00005 0.00027 -0.00050 -0.00023 1.92126 A30 1.93489 -0.00001 0.00025 -0.00012 0.00014 1.93502 A31 1.92509 0.00043 0.00024 0.00319 0.00343 1.92852 D1 -3.11554 0.00015 -0.00053 0.00041 -0.00012 -3.11566 D2 -1.02376 0.00012 -0.00001 -0.00028 -0.00029 -1.02404 D3 1.06805 0.00010 0.00051 -0.00091 -0.00040 1.06765 D4 -1.06737 -0.00011 -0.00032 -0.00446 -0.00477 -1.07215 D5 1.02441 -0.00013 0.00021 -0.00514 -0.00494 1.01947 D6 3.11622 -0.00015 0.00073 -0.00577 -0.00505 3.11117 D7 1.05016 0.00001 -0.00042 -0.00217 -0.00258 1.04758 D8 -3.14124 -0.00001 0.00011 -0.00285 -0.00274 3.13920 D9 -1.04943 -0.00003 0.00063 -0.00348 -0.00286 -1.05229 D10 1.10678 0.00004 0.00013 -0.00028 -0.00015 1.10664 D11 -1.10702 -0.00004 -0.00014 0.00024 0.00010 -1.10692 D12 3.14147 0.00000 -0.00001 0.00010 0.00009 3.14155 D13 1.05567 0.00006 0.00104 0.00523 0.00627 1.06193 D14 -3.13991 0.00006 0.00119 0.00503 0.00622 -3.13370 D15 -1.03673 0.00006 0.00122 0.00499 0.00620 -1.03053 D16 -1.02160 0.00004 0.00038 0.00585 0.00622 -1.01538 D17 1.06600 0.00004 0.00053 0.00564 0.00618 1.07218 D18 -3.11400 0.00003 0.00056 0.00561 0.00616 -3.10784 D19 -3.12668 0.00003 -0.00008 0.00587 0.00580 -3.12088 D20 -1.03907 0.00003 0.00008 0.00567 0.00575 -1.03332 D21 1.06411 0.00003 0.00010 0.00563 0.00573 1.06985 D22 1.05186 0.00001 0.00003 0.00018 0.00022 1.05207 D23 3.14123 0.00000 -0.00001 0.00014 0.00014 3.14137 D24 -1.05261 0.00000 -0.00005 0.00009 0.00004 -1.05257 D25 -3.14095 -0.00003 0.00003 -0.00033 -0.00030 -3.14125 D26 -1.05158 -0.00004 -0.00001 -0.00037 -0.00038 -1.05196 D27 1.03776 -0.00004 -0.00005 -0.00042 -0.00048 1.03729 D28 -1.03851 0.00004 0.00005 0.00056 0.00060 -1.03791 D29 1.05086 0.00004 0.00000 0.00052 0.00052 1.05138 D30 3.14020 0.00003 -0.00003 0.00046 0.00043 3.14063 D31 -1.05702 -0.00007 -0.00102 -0.00479 -0.00581 -1.06283 D32 1.03544 -0.00006 -0.00120 -0.00454 -0.00574 1.02970 D33 3.13857 -0.00006 -0.00118 -0.00453 -0.00571 3.13286 D34 3.12531 -0.00003 0.00009 -0.00536 -0.00527 3.12004 D35 -1.06541 -0.00002 -0.00009 -0.00511 -0.00520 -1.07061 D36 1.03771 -0.00002 -0.00006 -0.00510 -0.00517 1.03254 D37 1.02026 -0.00004 -0.00036 -0.00534 -0.00571 1.01455 D38 3.11272 -0.00003 -0.00054 -0.00509 -0.00563 3.10708 D39 -1.06734 -0.00003 -0.00052 -0.00508 -0.00560 -1.07295 Item Value Threshold Converged? Maximum Force 0.000499 0.000015 NO RMS Force 0.000180 0.000010 NO Maximum Displacement 0.011817 0.000060 NO RMS Displacement 0.003406 0.000040 NO Predicted change in Energy=-8.624534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340149 1.334629 -1.261947 2 1 0 -0.757065 0.791319 -2.119572 3 1 0 -0.760354 2.347745 -1.222525 4 7 0 -0.836051 0.616037 -0.016777 5 6 0 -0.331111 1.330450 1.216726 6 1 0 -0.719955 2.349238 1.214049 7 1 0 -0.690943 0.794942 2.094944 8 1 0 0.756077 1.343280 1.189239 9 6 0 -2.342423 0.624215 -0.029862 10 1 0 -2.695360 0.106735 -0.922420 11 1 0 -2.699849 0.109445 0.861661 12 1 0 -2.694669 1.656160 -0.027478 13 6 0 -0.331979 -0.809727 -0.018548 14 1 0 -0.722151 -1.317000 -0.901473 15 1 0 0.755191 -0.793084 -0.044577 16 1 0 -0.691158 -1.301801 0.884976 17 8 0 1.044867 1.301192 -1.198649 18 1 0 1.429929 1.744936 -1.967333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097509 0.000000 3 H 1.097511 1.796431 0.000000 4 N 1.520770 2.111565 2.111485 0.000000 5 C 2.478693 3.406315 2.677514 1.512244 0.000000 6 H 2.702636 3.679880 2.436909 2.128943 1.090475 7 H 3.418045 4.215036 3.663551 2.124247 1.089731 8 H 2.685163 3.680012 3.020781 2.125612 1.087611 9 C 2.455977 2.628340 2.626012 1.506452 2.469439 10 H 2.677690 2.378827 2.975977 2.129932 3.415128 11 H 3.402788 3.623135 3.621526 2.121799 2.688465 12 H 2.677884 2.979785 2.376552 2.129890 2.690825 13 C 2.478784 2.675508 3.406272 1.512247 2.471085 14 H 2.703147 2.435157 3.678979 2.128918 3.413015 15 H 2.684943 3.017093 3.680929 2.125663 2.698210 16 H 3.418076 3.662349 4.214917 2.124206 2.677394 17 O 1.386864 2.086870 2.086783 2.324674 2.779966 18 H 1.949127 2.390712 2.390702 3.195895 3.662143 6 7 8 9 10 6 H 0.000000 7 H 1.786800 0.000000 8 H 1.786404 1.792998 0.000000 9 C 2.674962 2.696541 3.406459 0.000000 10 H 3.673628 3.687248 4.230906 1.090417 0.000000 11 H 3.010121 2.454912 3.684166 1.089749 1.784088 12 H 2.433360 3.043236 3.672321 1.090410 1.789313 13 C 3.413045 2.677810 2.697787 2.469454 2.691181 14 H 4.232817 3.666031 3.692333 2.674566 2.433313 15 H 3.692477 3.031614 2.467054 3.406489 3.672409 16 H 3.665952 2.420816 3.030432 2.696876 3.044253 17 O 3.167666 3.757270 2.405656 3.646655 3.936030 18 H 3.886949 4.680030 3.252592 4.386394 4.559996 11 12 13 14 15 11 H 0.000000 12 H 1.784074 0.000000 13 C 2.688206 3.415110 0.000000 14 H 3.009099 3.673469 1.090466 0.000000 15 H 3.684173 4.230913 1.087609 1.786420 0.000000 16 H 2.454994 3.687297 1.089726 1.786782 1.792983 17 O 4.437120 3.934688 2.782862 3.172632 2.408690 18 H 5.266223 4.558862 3.664476 3.891395 3.254813 16 17 18 16 H 0.000000 17 O 3.759102 0.000000 18 H 4.681590 0.967500 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5732058 2.7362332 2.7265295 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0328457044 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.000327 0.000173 0.000576 Rot= 1.000000 -0.000089 0.000193 0.000025 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393216943 A.U. after 9 cycles NFock= 9 Conv=0.87D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187263 -0.000054409 0.000143330 2 1 0.000027318 0.000032968 -0.000073855 3 1 0.000029901 0.000052193 -0.000067098 4 7 -0.000110873 0.000021307 -0.000040276 5 6 -0.000022373 -0.000058165 0.000036815 6 1 -0.000058555 0.000014202 -0.000017611 7 1 0.000014331 -0.000042157 0.000041180 8 1 0.000028762 0.000015977 -0.000012351 9 6 0.000212205 -0.000003791 0.000002097 10 1 -0.000046164 -0.000007379 -0.000025193 11 1 -0.000054705 -0.000016463 0.000021427 12 1 -0.000044592 0.000017809 -0.000002513 13 6 -0.000039477 0.000022636 0.000061963 14 1 -0.000060355 0.000006085 -0.000017129 15 1 0.000053857 0.000017627 -0.000015866 16 1 0.000028450 -0.000023823 0.000055480 17 8 -0.000112729 0.000017030 -0.000097100 18 1 -0.000032265 -0.000011647 0.000006699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212205 RMS 0.000060522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149840 RMS 0.000040310 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.74D-06 DEPred=-8.62D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.4853D-01 8.3025D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00597 0.00766 0.00766 0.01295 Eigenvalues --- 0.05109 0.05125 0.05339 0.05633 0.06112 Eigenvalues --- 0.06180 0.06198 0.06217 0.06241 0.06247 Eigenvalues --- 0.06371 0.11316 0.13349 0.14460 0.14667 Eigenvalues --- 0.14925 0.15933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.16080 0.17101 Eigenvalues --- 0.26311 0.30130 0.35134 0.35744 0.36522 Eigenvalues --- 0.37092 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.38097 Eigenvalues --- 0.39130 0.43482 0.55257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.86023042D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03240 -0.03240 Iteration 1 RMS(Cart)= 0.00294849 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07399 0.00003 -0.00002 0.00008 0.00007 2.07406 R2 2.07399 0.00003 -0.00002 0.00009 0.00008 2.07407 R3 2.87384 0.00012 -0.00002 0.00026 0.00024 2.87408 R4 2.62079 -0.00015 -0.00003 -0.00067 -0.00071 2.62009 R5 2.85773 -0.00001 0.00003 0.00015 0.00018 2.85791 R6 2.84678 -0.00007 -0.00003 -0.00022 -0.00025 2.84653 R7 2.85773 -0.00003 0.00003 0.00010 0.00013 2.85786 R8 2.06070 0.00003 -0.00004 -0.00002 -0.00006 2.06064 R9 2.05929 0.00005 -0.00005 -0.00001 -0.00006 2.05924 R10 2.05529 0.00003 -0.00003 0.00000 -0.00003 2.05526 R11 2.06059 0.00004 -0.00004 -0.00001 -0.00005 2.06054 R12 2.05933 0.00004 -0.00004 0.00000 -0.00004 2.05929 R13 2.06058 0.00003 -0.00004 -0.00003 -0.00007 2.06051 R14 2.06068 0.00003 -0.00004 -0.00002 -0.00006 2.06062 R15 2.05528 0.00005 -0.00003 0.00007 0.00004 2.05532 R16 2.05928 0.00005 -0.00005 -0.00001 -0.00006 2.05922 R17 1.82831 -0.00002 -0.00003 -0.00015 -0.00018 1.82813 A1 1.91729 -0.00003 -0.00011 -0.00073 -0.00084 1.91644 A2 1.85670 0.00003 -0.00003 0.00031 0.00028 1.85698 A3 1.98570 -0.00009 0.00008 -0.00041 -0.00032 1.98537 A4 1.85660 0.00005 -0.00003 0.00059 0.00056 1.85716 A5 1.98556 -0.00006 0.00008 0.00007 0.00015 1.98571 A6 1.85135 0.00011 -0.00001 0.00032 0.00031 1.85166 A7 1.91320 0.00003 -0.00002 0.00024 0.00022 1.91342 A8 1.89272 0.00000 0.00001 0.00028 0.00029 1.89301 A9 1.91330 0.00000 -0.00002 -0.00009 -0.00011 1.91319 A10 1.91602 -0.00001 0.00000 -0.00008 -0.00008 1.91593 A11 1.91246 -0.00002 0.00002 -0.00031 -0.00029 1.91217 A12 1.91603 0.00001 0.00000 -0.00002 -0.00002 1.91601 A13 1.89684 -0.00006 0.00002 -0.00037 -0.00036 1.89648 A14 1.89120 0.00001 -0.00001 0.00005 0.00004 1.89124 A15 1.89518 0.00000 0.00000 -0.00002 -0.00002 1.89517 A16 1.92127 0.00002 -0.00001 0.00012 0.00011 1.92138 A17 1.92342 0.00003 -0.00001 0.00016 0.00016 1.92358 A18 1.93504 -0.00001 0.00000 0.00005 0.00006 1.93509 A19 1.90518 0.00003 0.00000 0.00019 0.00019 1.90537 A20 1.89473 0.00005 -0.00004 0.00018 0.00014 1.89488 A21 1.90513 0.00004 0.00000 0.00021 0.00020 1.90534 A22 1.91699 -0.00004 0.00002 -0.00018 -0.00016 1.91683 A23 1.92448 -0.00004 0.00001 -0.00023 -0.00022 1.92426 A24 1.91697 -0.00004 0.00002 -0.00016 -0.00015 1.91683 A25 1.89681 -0.00006 0.00002 -0.00034 -0.00032 1.89649 A26 1.89525 -0.00002 0.00000 -0.00021 -0.00021 1.89505 A27 1.89114 0.00004 -0.00001 0.00022 0.00021 1.89135 A28 1.92346 0.00004 -0.00001 0.00020 0.00019 1.92365 A29 1.92126 0.00001 -0.00001 0.00012 0.00011 1.92137 A30 1.93502 -0.00001 0.00000 0.00000 0.00000 1.93502 A31 1.92852 -0.00005 0.00011 0.00004 0.00015 1.92868 D1 -3.11566 0.00000 0.00000 0.00510 0.00510 -3.11056 D2 -1.02404 0.00000 -0.00001 0.00531 0.00530 -1.01874 D3 1.06765 0.00001 -0.00001 0.00540 0.00539 1.07304 D4 -1.07215 0.00000 -0.00015 0.00469 0.00454 -1.06761 D5 1.01947 0.00001 -0.00016 0.00490 0.00474 1.02422 D6 3.11117 0.00002 -0.00016 0.00499 0.00482 3.11600 D7 1.04758 0.00002 -0.00008 0.00525 0.00517 1.05275 D8 3.13920 0.00002 -0.00009 0.00546 0.00537 -3.13861 D9 -1.05229 0.00003 -0.00009 0.00555 0.00545 -1.04683 D10 1.10664 -0.00008 0.00000 -0.00086 -0.00086 1.10578 D11 -1.10692 0.00009 0.00000 0.00047 0.00047 -1.10644 D12 3.14155 -0.00001 0.00000 -0.00050 -0.00049 3.14106 D13 1.06193 0.00003 0.00020 0.00350 0.00370 1.06563 D14 -3.13370 0.00002 0.00020 0.00345 0.00365 -3.13005 D15 -1.03053 0.00003 0.00020 0.00353 0.00373 -1.02680 D16 -1.01538 0.00001 0.00020 0.00306 0.00326 -1.01212 D17 1.07218 0.00001 0.00020 0.00301 0.00321 1.07539 D18 -3.10784 0.00001 0.00020 0.00309 0.00329 -3.10455 D19 -3.12088 0.00003 0.00019 0.00334 0.00353 -3.11735 D20 -1.03332 0.00002 0.00019 0.00329 0.00347 -1.02985 D21 1.06985 0.00003 0.00019 0.00337 0.00355 1.07340 D22 1.05207 -0.00001 0.00001 -0.00036 -0.00035 1.05172 D23 3.14137 -0.00001 0.00000 -0.00035 -0.00035 3.14102 D24 -1.05257 -0.00001 0.00000 -0.00032 -0.00032 -1.05289 D25 -3.14125 0.00002 -0.00001 0.00005 0.00004 -3.14121 D26 -1.05196 0.00002 -0.00001 0.00006 0.00004 -1.05192 D27 1.03729 0.00002 -0.00002 0.00009 0.00007 1.03736 D28 -1.03791 -0.00002 0.00002 -0.00041 -0.00039 -1.03830 D29 1.05138 -0.00001 0.00002 -0.00040 -0.00038 1.05100 D30 3.14063 -0.00001 0.00001 -0.00037 -0.00035 3.14028 D31 -1.06283 -0.00001 -0.00019 -0.00348 -0.00366 -1.06649 D32 1.02970 -0.00002 -0.00019 -0.00355 -0.00374 1.02596 D33 3.13286 -0.00002 -0.00018 -0.00355 -0.00374 3.12912 D34 3.12004 -0.00003 -0.00017 -0.00352 -0.00369 3.11635 D35 -1.07061 -0.00004 -0.00017 -0.00360 -0.00376 -1.07438 D36 1.03254 -0.00004 -0.00017 -0.00359 -0.00376 1.02878 D37 1.01455 -0.00001 -0.00018 -0.00320 -0.00339 1.01116 D38 3.10708 -0.00001 -0.00018 -0.00328 -0.00346 3.10362 D39 -1.07295 -0.00001 -0.00018 -0.00328 -0.00346 -1.07641 Item Value Threshold Converged? Maximum Force 0.000150 0.000015 NO RMS Force 0.000040 0.000010 NO Maximum Displacement 0.009700 0.000060 NO RMS Displacement 0.002948 0.000040 NO Predicted change in Energy=-1.201767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339431 1.335461 -1.261416 2 1 0 -0.759789 0.795546 -2.119550 3 1 0 -0.755776 2.350145 -1.220281 4 7 0 -0.836143 0.616502 -0.016623 5 6 0 -0.332406 1.330659 1.217641 6 1 0 -0.724725 2.348085 1.216571 7 1 0 -0.689744 0.792682 2.095330 8 1 0 0.754693 1.347071 1.189193 9 6 0 -2.342377 0.623875 -0.030597 10 1 0 -2.694694 0.106648 -0.923516 11 1 0 -2.700196 0.108556 0.860426 12 1 0 -2.695378 1.655523 -0.028000 13 6 0 -0.331320 -0.809067 -0.018178 14 1 0 -0.723681 -1.317183 -0.899609 15 1 0 0.755784 -0.791671 -0.047137 16 1 0 -0.687714 -1.300509 0.886751 17 8 0 1.045193 1.296587 -1.200925 18 1 0 1.430551 1.739803 -1.969646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097544 0.000000 3 H 1.097551 1.795962 0.000000 4 N 1.520899 2.111916 2.112053 0.000000 5 C 2.479071 3.406735 2.676202 1.512341 0.000000 6 H 2.704492 3.679851 2.437050 2.128746 1.090445 7 H 3.418343 4.215463 3.663785 2.124339 1.089700 8 H 2.683789 3.680437 3.015499 2.125672 1.087595 9 C 2.456229 2.626363 2.629194 1.506317 2.469337 10 H 2.677950 2.376749 2.980059 2.129934 3.415136 11 H 3.403045 3.621794 3.624201 2.121772 2.688413 12 H 2.678477 2.976684 2.380355 2.129894 2.690872 13 C 2.478852 2.678457 3.406734 1.512315 2.470967 14 H 2.704639 2.439914 3.681461 2.128720 3.412757 15 H 2.683032 3.018462 3.678599 2.125586 2.699649 16 H 3.418224 3.665581 4.215624 2.124393 2.675588 17 O 1.386491 2.086355 2.086588 2.324761 2.783595 18 H 1.948826 2.389913 2.390417 3.195936 3.665271 6 7 8 9 10 6 H 0.000000 7 H 1.786818 0.000000 8 H 1.786464 1.792994 0.000000 9 C 2.673037 2.698010 3.406280 0.000000 10 H 3.672163 3.688346 4.230893 1.090392 0.000000 11 H 3.007459 2.456610 3.684869 1.089729 1.783952 12 H 2.431475 3.045585 3.671470 1.090373 1.789123 13 C 3.412767 2.676002 2.699278 2.469378 2.691414 14 H 4.232305 3.663651 3.694176 2.672651 2.431616 15 H 3.694175 3.031483 2.470370 3.406266 3.671623 16 H 3.663657 2.417047 3.030130 2.698646 3.047150 17 O 3.175302 3.758886 2.408236 3.646621 3.934421 18 H 3.894509 4.681529 3.254118 4.386365 4.558424 11 12 13 14 15 11 H 0.000000 12 H 1.783937 0.000000 13 C 2.688039 3.415124 0.000000 14 H 3.006171 3.672094 1.090435 0.000000 15 H 3.684817 4.230797 1.087629 1.786530 0.000000 16 H 2.456876 3.688578 1.089692 1.786800 1.792972 17 O 4.437175 3.936555 2.779831 3.170410 2.403291 18 H 5.266246 4.560744 3.661851 3.889840 3.249571 16 17 18 16 H 0.000000 17 O 3.755830 0.000000 18 H 4.678626 0.967405 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733274 2.7360898 2.7261999 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0322764457 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.000389 -0.001041 0.000122 Rot= 1.000000 0.000176 -0.000005 0.000174 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393217781 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084513 -0.000054786 -0.000013709 2 1 0.000008645 -0.000040710 -0.000021493 3 1 0.000008224 0.000030625 0.000032372 4 7 -0.000035840 -0.000009308 0.000018683 5 6 -0.000048758 -0.000020665 -0.000090712 6 1 -0.000039608 0.000042104 0.000008876 7 1 0.000010669 -0.000033112 0.000055954 8 1 0.000070136 -0.000009089 -0.000017517 9 6 0.000144531 0.000009423 -0.000006244 10 1 -0.000029223 -0.000025701 -0.000038087 11 1 -0.000041734 -0.000020206 0.000048692 12 1 -0.000032155 0.000058795 -0.000006160 13 6 -0.000016711 0.000044522 -0.000006725 14 1 -0.000029201 -0.000025369 -0.000040074 15 1 0.000021688 -0.000009200 -0.000002883 16 1 -0.000019598 -0.000015294 0.000059279 17 8 0.000108438 0.000039452 0.000072662 18 1 0.000005011 0.000038520 -0.000052917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144531 RMS 0.000044398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111258 RMS 0.000031907 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.38D-07 DEPred=-1.20D-06 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4924D-02 Trust test= 6.97D-01 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.00472 0.00766 0.00787 0.01299 Eigenvalues --- 0.05074 0.05159 0.05340 0.05909 0.06115 Eigenvalues --- 0.06196 0.06218 0.06224 0.06240 0.06282 Eigenvalues --- 0.06558 0.11360 0.13352 0.14644 0.14650 Eigenvalues --- 0.15100 0.15850 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16070 0.16329 0.17136 Eigenvalues --- 0.26419 0.30552 0.35108 0.35783 0.36360 Eigenvalues --- 0.37087 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37294 0.37957 Eigenvalues --- 0.40078 0.44362 0.55657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.23426376D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75306 0.33282 -0.08589 Iteration 1 RMS(Cart)= 0.00230214 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07406 0.00003 -0.00006 0.00012 0.00006 2.07412 R2 2.07407 0.00003 -0.00006 0.00012 0.00006 2.07413 R3 2.87408 0.00001 -0.00012 0.00019 0.00007 2.87416 R4 2.62009 0.00011 0.00008 -0.00027 -0.00018 2.61991 R5 2.85791 -0.00005 0.00004 -0.00004 -0.00001 2.85791 R6 2.84653 -0.00004 -0.00003 -0.00019 -0.00022 2.84631 R7 2.85786 -0.00001 0.00005 -0.00001 0.00004 2.85790 R8 2.06064 0.00005 -0.00009 0.00012 0.00003 2.06067 R9 2.05924 0.00006 -0.00012 0.00014 0.00002 2.05926 R10 2.05526 0.00007 -0.00008 0.00016 0.00008 2.05534 R11 2.06054 0.00005 -0.00010 0.00012 0.00003 2.06057 R12 2.05929 0.00006 -0.00010 0.00015 0.00005 2.05934 R13 2.06051 0.00007 -0.00009 0.00013 0.00004 2.06055 R14 2.06062 0.00006 -0.00009 0.00012 0.00003 2.06065 R15 2.05532 0.00002 -0.00010 0.00012 0.00002 2.05534 R16 2.05922 0.00006 -0.00012 0.00015 0.00003 2.05925 R17 1.82813 0.00006 -0.00004 0.00001 -0.00003 1.82810 A1 1.91644 0.00003 -0.00008 -0.00018 -0.00026 1.91619 A2 1.85698 -0.00001 -0.00014 0.00036 0.00022 1.85721 A3 1.98537 0.00000 0.00030 -0.00015 0.00015 1.98552 A4 1.85716 -0.00004 -0.00022 0.00018 -0.00004 1.85712 A5 1.98571 -0.00006 0.00017 -0.00047 -0.00030 1.98541 A6 1.85166 0.00009 -0.00010 0.00038 0.00027 1.85194 A7 1.91342 -0.00003 -0.00010 -0.00003 -0.00014 1.91328 A8 1.89301 0.00000 -0.00004 0.00016 0.00012 1.89313 A9 1.91319 0.00004 -0.00001 0.00017 0.00016 1.91335 A10 1.91593 0.00002 0.00002 -0.00002 0.00000 1.91594 A11 1.91217 0.00000 0.00014 -0.00023 -0.00009 1.91208 A12 1.91601 -0.00002 0.00000 -0.00005 -0.00005 1.91596 A13 1.89648 0.00000 0.00014 -0.00026 -0.00012 1.89636 A14 1.89124 0.00003 -0.00003 0.00015 0.00012 1.89136 A15 1.89517 -0.00003 0.00000 -0.00019 -0.00019 1.89498 A16 1.92138 -0.00001 -0.00005 0.00011 0.00007 1.92145 A17 1.92358 0.00002 -0.00006 0.00021 0.00016 1.92373 A18 1.93509 -0.00001 0.00000 -0.00004 -0.00004 1.93505 A19 1.90537 0.00001 -0.00006 0.00018 0.00012 1.90550 A20 1.89488 0.00003 -0.00013 0.00028 0.00015 1.89503 A21 1.90534 0.00001 -0.00006 0.00017 0.00011 1.90544 A22 1.91683 -0.00002 0.00008 -0.00019 -0.00011 1.91672 A23 1.92426 -0.00001 0.00008 -0.00023 -0.00015 1.92410 A24 1.91683 -0.00002 0.00008 -0.00020 -0.00012 1.91671 A25 1.89649 0.00000 0.00013 -0.00028 -0.00015 1.89634 A26 1.89505 0.00002 0.00006 -0.00007 -0.00001 1.89503 A27 1.89135 -0.00002 -0.00008 0.00005 -0.00002 1.89133 A28 1.92365 0.00000 -0.00007 0.00018 0.00011 1.92376 A29 1.92137 0.00001 -0.00005 0.00011 0.00006 1.92143 A30 1.93502 0.00000 0.00001 0.00000 0.00001 1.93503 A31 1.92868 -0.00004 0.00026 -0.00029 -0.00003 1.92865 D1 -3.11056 -0.00001 -0.00127 -0.00285 -0.00412 -3.11469 D2 -1.01874 -0.00001 -0.00133 -0.00280 -0.00413 -1.02287 D3 1.07304 -0.00002 -0.00136 -0.00266 -0.00402 1.06902 D4 -1.06761 0.00000 -0.00153 -0.00280 -0.00433 -1.07194 D5 1.02422 0.00000 -0.00160 -0.00274 -0.00434 1.01988 D6 3.11600 -0.00001 -0.00162 -0.00260 -0.00423 3.11177 D7 1.05275 -0.00005 -0.00150 -0.00306 -0.00456 1.04819 D8 -3.13861 -0.00004 -0.00156 -0.00300 -0.00456 3.14001 D9 -1.04683 -0.00005 -0.00159 -0.00286 -0.00446 -1.05129 D10 1.10578 -0.00001 0.00020 -0.00045 -0.00025 1.10552 D11 -1.10644 0.00000 -0.00011 0.00035 0.00024 -1.10620 D12 3.14106 0.00003 0.00013 0.00015 0.00028 3.14134 D13 1.06563 0.00000 -0.00038 0.00297 0.00259 1.06822 D14 -3.13005 0.00000 -0.00037 0.00304 0.00268 -3.12737 D15 -1.02680 -0.00001 -0.00039 0.00297 0.00259 -1.02421 D16 -1.01212 0.00001 -0.00027 0.00280 0.00253 -1.00959 D17 1.07539 0.00002 -0.00026 0.00288 0.00262 1.07801 D18 -3.10455 0.00001 -0.00028 0.00281 0.00253 -3.10202 D19 -3.11735 0.00002 -0.00037 0.00302 0.00265 -3.11471 D20 -1.02985 0.00003 -0.00036 0.00310 0.00273 -1.02711 D21 1.07340 0.00002 -0.00039 0.00303 0.00264 1.07604 D22 1.05172 0.00002 0.00011 0.00019 0.00030 1.05202 D23 3.14102 0.00002 0.00010 0.00023 0.00033 3.14135 D24 -1.05289 0.00002 0.00008 0.00026 0.00034 -1.05255 D25 -3.14121 -0.00001 -0.00004 0.00024 0.00020 -3.14101 D26 -1.05192 -0.00001 -0.00004 0.00028 0.00023 -1.05168 D27 1.03736 -0.00001 -0.00006 0.00031 0.00025 1.03761 D28 -1.03830 -0.00001 0.00015 -0.00009 0.00006 -1.03824 D29 1.05100 -0.00001 0.00014 -0.00005 0.00009 1.05109 D30 3.14028 0.00000 0.00012 -0.00002 0.00011 3.14038 D31 -1.06649 -0.00002 0.00041 -0.00264 -0.00224 -1.06873 D32 1.02596 -0.00001 0.00043 -0.00263 -0.00220 1.02376 D33 3.12912 -0.00001 0.00043 -0.00264 -0.00221 3.12691 D34 3.11635 0.00000 0.00046 -0.00257 -0.00211 3.11425 D35 -1.07438 0.00001 0.00048 -0.00255 -0.00207 -1.07645 D36 1.02878 0.00001 0.00049 -0.00257 -0.00208 1.02670 D37 1.01116 -0.00001 0.00035 -0.00237 -0.00202 1.00914 D38 3.10362 0.00000 0.00037 -0.00236 -0.00198 3.10163 D39 -1.07641 -0.00001 0.00037 -0.00237 -0.00200 -1.07841 Item Value Threshold Converged? Maximum Force 0.000111 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.007376 0.000060 NO RMS Displacement 0.002302 0.000040 NO Predicted change in Energy=-7.125308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338985 1.334688 -1.261743 2 1 0 -0.756166 0.792583 -2.120090 3 1 0 -0.758300 2.348272 -1.222918 4 7 0 -0.836187 0.616163 -0.016848 5 6 0 -0.331795 1.330184 1.217222 6 1 0 -0.725599 2.347052 1.217252 7 1 0 -0.687080 0.791151 2.095112 8 1 0 0.755281 1.348023 1.187154 9 6 0 -2.342304 0.624546 -0.030612 10 1 0 -2.695228 0.107246 -0.923266 11 1 0 -2.700510 0.109842 0.860642 12 1 0 -2.694727 1.656417 -0.028395 13 6 0 -0.332385 -0.809792 -0.018033 14 1 0 -0.726997 -1.318363 -0.898214 15 1 0 0.754681 -0.793192 -0.049196 16 1 0 -0.687317 -1.300079 0.888114 17 8 0 1.045543 1.300265 -1.198592 18 1 0 1.430921 1.743706 -1.967151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097578 0.000000 3 H 1.097581 1.795854 0.000000 4 N 1.520937 2.112144 2.112078 0.000000 5 C 2.478979 3.406869 2.678188 1.512338 0.000000 6 H 2.705507 3.681733 2.440390 2.128663 1.090459 7 H 3.418344 4.215768 3.665927 2.124436 1.089713 8 H 2.682292 3.678430 3.016599 2.125561 1.087638 9 C 2.456271 2.628685 2.627145 1.506203 2.469243 10 H 2.678257 2.379503 2.977193 2.129935 3.415125 11 H 3.403170 3.623724 3.622702 2.121803 2.688344 12 H 2.678465 2.979835 2.378087 2.129890 2.690992 13 C 2.479042 2.676908 3.406834 1.512338 2.470902 14 H 2.705806 2.439247 3.681118 2.128643 3.412632 15 H 2.682210 3.014290 3.679067 2.125604 2.700550 16 H 3.418365 3.665142 4.215681 2.124407 2.674508 17 O 1.386395 2.086397 2.086327 2.324956 2.781027 18 H 1.948708 2.389848 2.389994 3.196062 3.663113 6 7 8 9 10 6 H 0.000000 7 H 1.786883 0.000000 8 H 1.786608 1.793014 0.000000 9 C 2.671690 2.699301 3.406083 0.000000 10 H 3.671238 3.689307 4.230769 1.090406 0.000000 11 H 3.005420 2.458047 3.685402 1.089755 1.783918 12 H 2.430243 3.047723 3.670861 1.090396 1.789057 13 C 3.412654 2.674735 2.700307 2.469263 2.691362 14 H 4.232076 3.662190 3.695337 2.671488 2.430416 15 H 3.695436 3.030985 2.472521 3.406118 3.671056 16 H 3.662152 2.414556 3.030339 2.699485 3.048502 17 O 3.173170 3.756283 2.403813 3.646680 3.936047 18 H 3.892946 4.679238 3.250030 4.386334 4.559912 11 12 13 14 15 11 H 0.000000 12 H 1.783904 0.000000 13 C 2.688087 3.415107 0.000000 14 H 3.004679 3.671221 1.090450 0.000000 15 H 3.685325 4.230772 1.087639 1.786618 0.000000 16 H 2.457962 3.689248 1.089707 1.786862 1.792998 17 O 4.437394 3.935203 2.782938 3.176372 2.405884 18 H 5.266369 4.559316 3.664513 3.895575 3.251416 16 17 18 16 H 0.000000 17 O 3.757518 0.000000 18 H 4.680182 0.967388 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734976 2.7359292 2.7259860 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0308299738 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000227 0.000680 0.000259 Rot= 1.000000 -0.000149 0.000115 -0.000083 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218236 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184911 0.000047612 -0.000045993 2 1 0.000006063 -0.000057380 0.000014756 3 1 0.000004517 0.000018384 0.000054340 4 7 0.000013951 -0.000027540 0.000043869 5 6 -0.000014203 0.000004698 -0.000073102 6 1 -0.000010660 0.000043305 0.000011977 7 1 -0.000017735 -0.000023739 0.000035523 8 1 0.000024896 -0.000000859 0.000008354 9 6 0.000059522 0.000008161 -0.000018258 10 1 -0.000015591 -0.000024929 -0.000042980 11 1 -0.000020034 -0.000024159 0.000038587 12 1 -0.000015019 0.000045103 0.000001262 13 6 -0.000025010 0.000076466 -0.000045995 14 1 -0.000012183 -0.000033299 -0.000028928 15 1 0.000040593 0.000002990 0.000006916 16 1 -0.000008834 -0.000023599 0.000038096 17 8 0.000159316 -0.000065740 0.000071223 18 1 0.000015323 0.000034527 -0.000069645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184911 RMS 0.000048258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174472 RMS 0.000028457 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.55D-07 DEPred=-7.13D-07 R= 6.39D-01 Trust test= 6.39D-01 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00338 0.00528 0.00766 0.00802 0.01304 Eigenvalues --- 0.05113 0.05158 0.05372 0.06094 0.06111 Eigenvalues --- 0.06195 0.06220 0.06225 0.06239 0.06343 Eigenvalues --- 0.06576 0.11686 0.13354 0.14463 0.14700 Eigenvalues --- 0.14887 0.15908 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.16263 0.16358 0.17179 Eigenvalues --- 0.26346 0.31106 0.35283 0.35806 0.35998 Eigenvalues --- 0.36884 0.37098 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37248 0.37363 Eigenvalues --- 0.38426 0.44980 0.55783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.32094273D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78942 0.18012 -0.01745 0.04791 Iteration 1 RMS(Cart)= 0.00054716 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07412 0.00001 0.00001 0.00001 0.00001 2.07413 R2 2.07413 0.00002 0.00001 0.00001 0.00002 2.07414 R3 2.87416 -0.00003 0.00001 -0.00010 -0.00009 2.87407 R4 2.61991 0.00017 0.00011 0.00035 0.00046 2.62037 R5 2.85791 -0.00001 -0.00005 -0.00007 -0.00012 2.85779 R6 2.84631 -0.00001 0.00010 -0.00015 -0.00005 2.84626 R7 2.85790 -0.00002 -0.00006 -0.00007 -0.00013 2.85777 R8 2.06067 0.00004 0.00006 0.00005 0.00011 2.06078 R9 2.05926 0.00005 0.00007 0.00005 0.00012 2.05938 R10 2.05534 0.00002 0.00003 0.00005 0.00008 2.05541 R11 2.06057 0.00005 0.00006 0.00007 0.00013 2.06069 R12 2.05934 0.00005 0.00005 0.00007 0.00012 2.05946 R13 2.06055 0.00005 0.00005 0.00007 0.00012 2.06067 R14 2.06065 0.00004 0.00006 0.00005 0.00011 2.06076 R15 2.05534 0.00004 0.00004 0.00005 0.00009 2.05543 R16 2.05925 0.00004 0.00007 0.00005 0.00012 2.05937 R17 1.82810 0.00008 0.00006 0.00007 0.00013 1.82823 A1 1.91619 0.00005 0.00024 0.00026 0.00050 1.91669 A2 1.85721 -0.00005 -0.00002 -0.00023 -0.00024 1.85697 A3 1.98552 -0.00001 -0.00015 -0.00001 -0.00016 1.98536 A4 1.85712 -0.00004 0.00003 -0.00021 -0.00017 1.85695 A5 1.98541 0.00001 -0.00006 0.00002 -0.00004 1.98538 A6 1.85194 0.00003 -0.00005 0.00012 0.00006 1.85200 A7 1.91328 0.00001 0.00005 -0.00004 0.00001 1.91329 A8 1.89313 -0.00001 -0.00005 -0.00010 -0.00015 1.89297 A9 1.91335 -0.00001 -0.00001 -0.00005 -0.00006 1.91329 A10 1.91594 0.00000 0.00000 0.00002 0.00002 1.91596 A11 1.91208 0.00001 -0.00001 0.00015 0.00015 1.91223 A12 1.91596 0.00001 0.00001 0.00002 0.00003 1.91599 A13 1.89636 0.00002 0.00001 0.00013 0.00014 1.89650 A14 1.89136 -0.00001 -0.00002 -0.00001 -0.00003 1.89133 A15 1.89498 0.00001 0.00004 -0.00001 0.00003 1.89501 A16 1.92145 -0.00001 -0.00001 -0.00004 -0.00005 1.92140 A17 1.92373 -0.00001 -0.00003 0.00002 -0.00001 1.92372 A18 1.93505 0.00000 0.00000 -0.00008 -0.00008 1.93497 A19 1.90550 0.00000 -0.00003 0.00003 0.00000 1.90550 A20 1.89503 0.00001 0.00002 0.00006 0.00007 1.89510 A21 1.90544 0.00000 -0.00002 0.00003 0.00001 1.90545 A22 1.91672 0.00000 0.00000 -0.00003 -0.00003 1.91669 A23 1.92410 0.00000 0.00003 -0.00005 -0.00002 1.92408 A24 1.91671 0.00000 0.00000 -0.00003 -0.00003 1.91669 A25 1.89634 0.00002 0.00001 0.00013 0.00014 1.89649 A26 1.89503 -0.00001 0.00001 -0.00002 -0.00001 1.89502 A27 1.89133 0.00000 0.00001 -0.00001 0.00001 1.89133 A28 1.92376 0.00000 -0.00002 0.00001 0.00000 1.92376 A29 1.92143 -0.00001 -0.00001 -0.00004 -0.00004 1.92139 A30 1.93503 0.00000 -0.00001 -0.00008 -0.00009 1.93494 A31 1.92865 -0.00003 -0.00016 -0.00013 -0.00029 1.92836 D1 -3.11469 0.00000 0.00072 0.00023 0.00095 -3.11374 D2 -1.02287 0.00000 0.00072 0.00017 0.00089 -1.02198 D3 1.06902 -0.00001 0.00070 0.00009 0.00080 1.06981 D4 -1.07194 0.00001 0.00100 0.00032 0.00132 -1.07061 D5 1.01988 0.00001 0.00101 0.00026 0.00127 1.02115 D6 3.11177 0.00000 0.00099 0.00019 0.00117 3.11294 D7 1.04819 0.00002 0.00093 0.00030 0.00123 1.04942 D8 3.14001 0.00002 0.00093 0.00024 0.00117 3.14118 D9 -1.05129 0.00001 0.00091 0.00017 0.00108 -1.05021 D10 1.10552 0.00003 0.00009 0.00010 0.00018 1.10571 D11 -1.10620 -0.00003 -0.00007 -0.00028 -0.00035 -1.10655 D12 3.14134 -0.00001 -0.00005 -0.00011 -0.00016 3.14118 D13 1.06822 0.00000 -0.00096 0.00074 -0.00022 1.06800 D14 -3.12737 0.00000 -0.00097 0.00076 -0.00021 -3.12758 D15 -1.02421 -0.00001 -0.00096 0.00065 -0.00031 -1.02452 D16 -1.00959 0.00001 -0.00093 0.00088 -0.00005 -1.00964 D17 1.07801 0.00001 -0.00094 0.00090 -0.00005 1.07796 D18 -3.10202 0.00000 -0.00093 0.00079 -0.00014 -3.10216 D19 -3.11471 0.00000 -0.00094 0.00075 -0.00019 -3.11490 D20 -1.02711 -0.00001 -0.00096 0.00077 -0.00019 -1.02730 D21 1.07604 -0.00001 -0.00094 0.00066 -0.00028 1.07576 D22 1.05202 -0.00001 -0.00006 0.00001 -0.00005 1.05196 D23 3.14135 -0.00001 -0.00007 0.00002 -0.00004 3.14130 D24 -1.05255 -0.00001 -0.00006 0.00003 -0.00003 -1.05258 D25 -3.14101 0.00000 -0.00003 -0.00009 -0.00012 -3.14113 D26 -1.05168 -0.00001 -0.00003 -0.00007 -0.00011 -1.05179 D27 1.03761 0.00000 -0.00003 -0.00006 -0.00009 1.03751 D28 -1.03824 0.00001 -0.00003 0.00013 0.00010 -1.03815 D29 1.05109 0.00001 -0.00003 0.00014 0.00010 1.05119 D30 3.14038 0.00001 -0.00003 0.00015 0.00012 3.14050 D31 -1.06873 0.00001 0.00086 -0.00063 0.00023 -1.06850 D32 1.02376 0.00001 0.00085 -0.00055 0.00030 1.02407 D33 3.12691 0.00000 0.00085 -0.00066 0.00019 3.12710 D34 3.11425 0.00000 0.00081 -0.00065 0.00016 3.11440 D35 -1.07645 0.00000 0.00080 -0.00057 0.00023 -1.07622 D36 1.02670 0.00000 0.00080 -0.00068 0.00012 1.02682 D37 1.00914 -0.00001 0.00080 -0.00078 0.00002 1.00916 D38 3.10163 0.00000 0.00079 -0.00070 0.00009 3.10173 D39 -1.07841 -0.00001 0.00079 -0.00081 -0.00002 -1.07842 Item Value Threshold Converged? Maximum Force 0.000174 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.001948 0.000060 NO RMS Displacement 0.000547 0.000040 NO Predicted change in Energy=-1.591410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339072 1.334842 -1.261561 2 1 0 -0.757015 0.793060 -2.119749 3 1 0 -0.757588 2.348733 -1.221887 4 7 0 -0.836153 0.616221 -0.016731 5 6 0 -0.332014 1.330310 1.217329 6 1 0 -0.725819 2.347239 1.217366 7 1 0 -0.687440 0.791253 2.095227 8 1 0 0.755109 1.348141 1.187508 9 6 0 -2.342242 0.624445 -0.030725 10 1 0 -2.694997 0.107142 -0.923526 11 1 0 -2.700625 0.109624 0.860472 12 1 0 -2.694803 1.656336 -0.028506 13 6 0 -0.332179 -0.809600 -0.018082 14 1 0 -0.726516 -1.318228 -0.898424 15 1 0 0.754940 -0.792836 -0.048977 16 1 0 -0.687188 -1.300120 0.887987 17 8 0 1.045711 1.299361 -1.199227 18 1 0 1.430738 1.742789 -1.968058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097585 0.000000 3 H 1.097590 1.796184 0.000000 4 N 1.520890 2.111924 2.111913 0.000000 5 C 2.478904 3.406663 2.677326 1.512277 0.000000 6 H 2.705475 3.681410 2.439461 2.128754 1.090516 7 H 3.418315 4.215551 3.665231 2.124410 1.089778 8 H 2.682414 3.678666 3.015729 2.125562 1.087679 9 C 2.456076 2.627812 2.627388 1.506177 2.469190 10 H 2.678040 2.378489 2.977802 2.129963 3.415126 11 H 3.403103 3.623040 3.622875 2.121882 2.688445 12 H 2.678292 2.978853 2.378313 2.129920 2.690942 13 C 2.478895 2.676941 3.406639 1.512269 2.470922 14 H 2.705691 2.439283 3.681331 2.128731 3.412740 15 H 2.682207 3.014824 3.678711 2.125571 2.700509 16 H 3.418299 3.665072 4.215525 2.124398 2.674654 17 O 1.386640 2.086510 2.086524 2.325164 2.781875 18 H 1.948792 2.389824 2.390128 3.196190 3.663895 6 7 8 9 10 6 H 0.000000 7 H 1.786954 0.000000 8 H 1.786682 1.793050 0.000000 9 C 2.671811 2.699235 3.406084 0.000000 10 H 3.671391 3.689331 4.230813 1.090473 0.000000 11 H 3.005686 2.458079 3.685509 1.089821 1.784008 12 H 2.430317 3.047641 3.670908 1.090461 1.789151 13 C 3.412758 2.674887 2.700276 2.469210 2.691311 14 H 4.232282 3.662429 3.695383 2.671600 2.430479 15 H 3.695448 3.031074 2.472383 3.406105 3.671084 16 H 3.662405 2.414803 3.030383 2.699478 3.048485 17 O 3.174317 3.757049 2.404856 3.646798 3.935771 18 H 3.893973 4.679999 3.251126 4.386266 4.559395 11 12 13 14 15 11 H 0.000000 12 H 1.783994 0.000000 13 C 2.688190 3.415105 0.000000 14 H 3.004927 3.671368 1.090508 0.000000 15 H 3.685439 4.230790 1.087687 1.786703 0.000000 16 H 2.458061 3.689324 1.089771 1.786936 1.793034 17 O 4.437664 3.935666 2.782337 3.175380 2.405183 18 H 5.266495 4.559542 3.664011 3.894571 3.250995 16 17 18 16 H 0.000000 17 O 3.757220 0.000000 18 H 4.679947 0.967459 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5735075 2.7358197 2.7259546 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0269214429 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.000020 -0.000179 -0.000046 Rot= 1.000000 0.000037 -0.000017 0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218411 A.U. after 8 cycles NFock= 8 Conv=0.49D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035849 0.000015840 -0.000030378 2 1 0.000010370 -0.000006948 0.000002129 3 1 0.000010277 0.000001247 0.000007834 4 7 0.000007647 -0.000010008 0.000015806 5 6 0.000002356 0.000001384 -0.000006022 6 1 -0.000002840 0.000003487 0.000001884 7 1 -0.000000795 -0.000000533 0.000006166 8 1 0.000004101 0.000000445 0.000001410 9 6 -0.000005026 0.000006501 -0.000011317 10 1 -0.000001574 -0.000004362 -0.000004263 11 1 -0.000000054 -0.000002617 0.000005531 12 1 -0.000001857 0.000005672 0.000000296 13 6 0.000002424 0.000004662 -0.000003096 14 1 -0.000001637 -0.000003567 -0.000001689 15 1 0.000004004 -0.000001551 0.000001414 16 1 -0.000001298 -0.000004697 0.000003984 17 8 0.000009983 -0.000010741 0.000024191 18 1 -0.000000233 0.000005787 -0.000013879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035849 RMS 0.000009401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013828 RMS 0.000004108 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.75D-07 DEPred=-1.59D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.60D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00364 0.00531 0.00766 0.00806 0.01300 Eigenvalues --- 0.04996 0.05159 0.05340 0.06008 0.06109 Eigenvalues --- 0.06120 0.06195 0.06220 0.06252 0.06318 Eigenvalues --- 0.06363 0.11944 0.13354 0.14475 0.14736 Eigenvalues --- 0.14891 0.15918 0.16000 0.16000 0.16000 Eigenvalues --- 0.16042 0.16062 0.16234 0.16369 0.17184 Eigenvalues --- 0.26720 0.31867 0.35166 0.35809 0.36427 Eigenvalues --- 0.36654 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37361 0.37617 Eigenvalues --- 0.38074 0.45058 0.55194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07181 -0.05080 -0.02491 -0.00590 0.00980 Iteration 1 RMS(Cart)= 0.00004390 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 2.07413 0.00000 0.00001 -0.00002 -0.00001 2.07412 R2 2.07414 0.00000 0.00001 -0.00002 -0.00001 2.07413 R3 2.87407 0.00001 0.00000 0.00004 0.00004 2.87411 R4 2.62037 0.00001 0.00004 0.00001 0.00006 2.62043 R5 2.85779 0.00001 -0.00002 0.00002 0.00001 2.85780 R6 2.84626 0.00001 0.00000 0.00001 0.00001 2.84628 R7 2.85777 0.00001 -0.00002 0.00002 0.00001 2.85778 R8 2.06078 0.00000 0.00002 -0.00001 0.00001 2.06079 R9 2.05938 0.00001 0.00002 -0.00001 0.00002 2.05940 R10 2.05541 0.00000 0.00002 0.00000 0.00001 2.05543 R11 2.06069 0.00001 0.00002 0.00000 0.00002 2.06071 R12 2.05946 0.00001 0.00002 0.00000 0.00002 2.05948 R13 2.06067 0.00001 0.00002 0.00000 0.00002 2.06069 R14 2.06076 0.00000 0.00002 -0.00001 0.00001 2.06077 R15 2.05543 0.00000 0.00002 0.00000 0.00001 2.05544 R16 2.05937 0.00001 0.00002 -0.00001 0.00002 2.05939 R17 1.82823 0.00001 0.00002 0.00001 0.00003 1.82826 A1 1.91669 0.00001 0.00007 0.00008 0.00015 1.91684 A2 1.85697 0.00000 -0.00001 0.00003 0.00002 1.85699 A3 1.98536 0.00000 -0.00003 -0.00003 -0.00006 1.98530 A4 1.85695 0.00000 -0.00001 0.00002 0.00002 1.85696 A5 1.98538 0.00000 -0.00003 -0.00003 -0.00007 1.98531 A6 1.85200 -0.00001 0.00001 -0.00007 -0.00005 1.85195 A7 1.91329 0.00000 0.00000 -0.00001 0.00000 1.91329 A8 1.89297 0.00000 -0.00001 -0.00004 -0.00005 1.89292 A9 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A10 1.91596 0.00000 0.00000 0.00002 0.00002 1.91598 A11 1.91223 0.00000 0.00000 0.00001 0.00002 1.91224 A12 1.91599 0.00000 0.00000 0.00002 0.00002 1.91601 A13 1.89650 0.00000 0.00000 0.00001 0.00001 1.89651 A14 1.89133 0.00000 0.00000 0.00002 0.00002 1.89136 A15 1.89501 0.00000 0.00000 0.00002 0.00001 1.89502 A16 1.92140 0.00000 0.00000 -0.00003 -0.00003 1.92137 A17 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A18 1.93497 0.00000 -0.00001 -0.00002 -0.00002 1.93494 A19 1.90550 0.00000 0.00000 0.00001 0.00001 1.90551 A20 1.89510 0.00000 0.00002 -0.00004 -0.00002 1.89508 A21 1.90545 0.00000 0.00000 0.00001 0.00001 1.90546 A22 1.91669 0.00000 -0.00001 0.00001 0.00000 1.91669 A23 1.92408 0.00000 -0.00001 0.00002 0.00001 1.92410 A24 1.91669 0.00000 -0.00001 0.00000 0.00000 1.91668 A25 1.89649 0.00000 0.00000 0.00001 0.00001 1.89650 A26 1.89502 0.00000 0.00000 0.00002 0.00002 1.89504 A27 1.89133 0.00000 0.00000 0.00002 0.00002 1.89135 A28 1.92376 0.00000 0.00000 -0.00001 0.00000 1.92375 A29 1.92139 0.00000 0.00000 -0.00003 -0.00003 1.92137 A30 1.93494 0.00000 -0.00001 -0.00001 -0.00002 1.93492 A31 1.92836 -0.00001 -0.00006 -0.00004 -0.00009 1.92827 D1 -3.11374 -0.00001 -0.00004 -0.00005 -0.00008 -3.11383 D2 -1.02198 -0.00001 -0.00004 -0.00005 -0.00009 -1.02208 D3 1.06981 0.00000 -0.00004 -0.00006 -0.00010 1.06971 D4 -1.07061 0.00000 0.00003 0.00007 0.00010 -1.07051 D5 1.02115 0.00001 0.00003 0.00006 0.00009 1.02124 D6 3.11294 0.00001 0.00003 0.00006 0.00008 3.11303 D7 1.04942 0.00000 0.00000 0.00001 0.00000 1.04942 D8 3.14118 0.00000 -0.00001 0.00000 -0.00001 3.14117 D9 -1.05021 0.00000 -0.00001 0.00000 -0.00001 -1.05023 D10 1.10571 0.00000 0.00001 -0.00005 -0.00004 1.10567 D11 -1.10655 -0.00001 -0.00002 -0.00011 -0.00013 -1.10669 D12 3.14118 0.00000 0.00000 -0.00008 -0.00008 3.14109 D13 1.06800 0.00000 -0.00004 0.00009 0.00005 1.06806 D14 -3.12758 0.00000 -0.00003 0.00008 0.00004 -3.12754 D15 -1.02452 0.00000 -0.00004 0.00008 0.00004 -1.02449 D16 -1.00964 0.00000 -0.00002 0.00013 0.00011 -1.00953 D17 1.07796 0.00000 -0.00002 0.00012 0.00010 1.07806 D18 -3.10216 0.00000 -0.00003 0.00012 0.00009 -3.10207 D19 -3.11490 0.00000 -0.00003 0.00009 0.00006 -3.11484 D20 -1.02730 0.00000 -0.00003 0.00008 0.00005 -1.02725 D21 1.07576 0.00000 -0.00003 0.00008 0.00004 1.07580 D22 1.05196 0.00000 0.00000 0.00005 0.00005 1.05202 D23 3.14130 0.00000 0.00000 0.00004 0.00004 3.14134 D24 -1.05258 0.00000 0.00001 0.00002 0.00002 -1.05255 D25 -3.14113 0.00000 0.00000 0.00003 0.00003 -3.14110 D26 -1.05179 0.00000 0.00000 0.00001 0.00001 -1.05178 D27 1.03751 0.00000 0.00000 0.00000 0.00000 1.03751 D28 -1.03815 0.00000 0.00000 0.00007 0.00007 -1.03807 D29 1.05119 0.00000 0.00001 0.00005 0.00006 1.05125 D30 3.14050 0.00000 0.00001 0.00004 0.00004 3.14054 D31 -1.06850 0.00000 0.00004 -0.00003 0.00001 -1.06850 D32 1.02407 0.00000 0.00005 -0.00003 0.00002 1.02409 D33 3.12710 0.00000 0.00004 -0.00002 0.00002 3.12712 D34 3.11440 0.00000 0.00003 -0.00003 0.00000 3.11440 D35 -1.07622 0.00000 0.00004 -0.00002 0.00002 -1.07620 D36 1.02682 0.00000 0.00003 -0.00002 0.00001 1.02683 D37 1.00916 0.00000 0.00003 -0.00007 -0.00005 1.00911 D38 3.10173 0.00000 0.00003 -0.00007 -0.00003 3.10170 D39 -1.07842 0.00000 0.00003 -0.00006 -0.00004 -1.07846 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000044 0.000040 NO Predicted change in Energy=-5.571708D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339104 1.334858 -1.261568 2 1 0 -0.756965 0.793034 -2.119764 3 1 0 -0.757543 2.348773 -1.221848 4 7 0 -0.836158 0.616213 -0.016714 5 6 0 -0.332012 1.330316 1.217338 6 1 0 -0.725875 2.347229 1.217421 7 1 0 -0.687366 0.791240 2.095266 8 1 0 0.755117 1.348209 1.187492 9 6 0 -2.342255 0.624460 -0.030748 10 1 0 -2.695008 0.107118 -0.923539 11 1 0 -2.700647 0.109665 0.860473 12 1 0 -2.694813 1.656363 -0.028558 13 6 0 -0.332176 -0.809608 -0.018088 14 1 0 -0.726520 -1.318246 -0.898431 15 1 0 0.754950 -0.792855 -0.048988 16 1 0 -0.687168 -1.300166 0.887978 17 8 0 1.045707 1.299361 -1.199193 18 1 0 1.430684 1.742748 -1.968094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097579 0.000000 3 H 1.097585 1.796267 0.000000 4 N 1.520913 2.111955 2.111941 0.000000 5 C 2.478920 3.406685 2.677305 1.512280 0.000000 6 H 2.705527 3.681480 2.439476 2.128772 1.090523 7 H 3.418354 4.215604 3.665253 2.124437 1.089788 8 H 2.682424 3.678662 3.015658 2.125580 1.087686 9 C 2.456053 2.627841 2.627411 1.506184 2.469216 10 H 2.678039 2.378538 2.977881 2.129983 3.415160 11 H 3.403093 3.623080 3.622889 2.121878 2.688452 12 H 2.678254 2.978881 2.378316 2.129941 2.690984 13 C 2.478916 2.676928 3.406662 1.512272 2.470941 14 H 2.705720 2.439279 3.681384 2.128749 3.412769 15 H 2.682251 3.014804 3.678731 2.125592 2.700541 16 H 3.418341 3.665088 4.215576 2.124424 2.674706 17 O 1.386670 2.086491 2.086502 2.325159 2.781849 18 H 1.948770 2.389722 2.390081 3.196176 3.663901 6 7 8 9 10 6 H 0.000000 7 H 1.786951 0.000000 8 H 1.786694 1.793049 0.000000 9 C 2.671805 2.699335 3.406118 0.000000 10 H 3.671416 3.689422 4.230854 1.090483 0.000000 11 H 3.005633 2.458161 3.685545 1.089832 1.784023 12 H 2.430324 3.047771 3.670934 1.090471 1.789177 13 C 3.412785 2.674909 2.700335 2.469236 2.691320 14 H 4.232320 3.662469 3.695444 2.671624 2.430480 15 H 3.695506 3.031082 2.472457 3.406140 3.671103 16 H 3.662448 2.414855 3.030477 2.699547 3.048518 17 O 3.174359 3.757018 2.404807 3.646785 3.935781 18 H 3.894054 4.680000 3.251119 4.386223 4.559355 11 12 13 14 15 11 H 0.000000 12 H 1.784009 0.000000 13 C 2.688232 3.415139 0.000000 14 H 3.004971 3.671396 1.090515 0.000000 15 H 3.685487 4.230833 1.087694 1.786712 0.000000 16 H 2.458146 3.689410 1.089781 1.786933 1.793035 17 O 4.437654 3.935648 2.782323 3.175392 2.405178 18 H 5.266465 4.559494 3.663976 3.894534 3.250980 16 17 18 16 H 0.000000 17 O 3.757217 0.000000 18 H 4.679933 0.967475 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733866 2.7358279 2.7259564 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0253237697 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.000011 0.000003 0.000007 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218416 A.U. after 6 cycles NFock= 6 Conv=0.82D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000279 0.000002625 -0.000006744 2 1 0.000000723 -0.000000309 0.000002341 3 1 0.000000482 -0.000002198 0.000002021 4 7 0.000001252 -0.000001687 0.000001309 5 6 0.000002198 0.000001903 0.000001732 6 1 -0.000001081 -0.000000748 -0.000000713 7 1 -0.000000795 0.000000086 -0.000001059 8 1 -0.000000861 -0.000000146 -0.000001018 9 6 -0.000008339 0.000000336 -0.000000849 10 1 0.000001650 -0.000000201 0.000001110 11 1 -0.000000326 0.000000806 -0.000000646 12 1 0.000001445 -0.000001136 -0.000000441 13 6 0.000002171 -0.000002127 0.000000014 14 1 -0.000000132 0.000000773 0.000000793 15 1 -0.000000790 0.000001144 0.000000689 16 1 -0.000001077 0.000001224 -0.000000040 17 8 0.000002456 0.000002028 0.000001424 18 1 0.000000743 -0.000002371 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008339 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005463 RMS 0.000001077 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.70D-09 DEPred=-5.57D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.54D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00358 0.00530 0.00766 0.00785 0.01242 Eigenvalues --- 0.05158 0.05258 0.05291 0.05806 0.06111 Eigenvalues --- 0.06118 0.06195 0.06220 0.06243 0.06309 Eigenvalues --- 0.06360 0.12017 0.13353 0.14747 0.14883 Eigenvalues --- 0.15097 0.15869 0.15999 0.16000 0.16000 Eigenvalues --- 0.16025 0.16088 0.16366 0.16453 0.17186 Eigenvalues --- 0.26316 0.32357 0.34198 0.35809 0.36495 Eigenvalues --- 0.37021 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37244 0.37299 0.37362 0.37785 Eigenvalues --- 0.39011 0.44873 0.55507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00986 0.00119 -0.00756 -0.00411 0.00062 Iteration 1 RMS(Cart)= 0.00002593 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 2.07412 0.00000 0.00000 -0.00001 -0.00001 2.07412 R2 2.07413 0.00000 0.00000 -0.00001 0.00000 2.07413 R3 2.87411 0.00000 0.00000 0.00001 0.00001 2.87412 R4 2.62043 0.00000 0.00001 0.00000 0.00001 2.62044 R5 2.85780 0.00000 0.00000 0.00000 0.00000 2.85780 R6 2.84628 0.00001 0.00000 0.00002 0.00002 2.84629 R7 2.85778 0.00000 0.00000 0.00000 0.00000 2.85778 R8 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R9 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R10 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R11 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R12 2.05948 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91684 0.00000 0.00001 0.00002 0.00002 1.91686 A2 1.85699 0.00000 0.00000 -0.00001 -0.00001 1.85698 A3 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A4 1.85696 0.00000 0.00000 -0.00001 -0.00001 1.85695 A5 1.98531 0.00000 0.00000 0.00000 0.00000 1.98531 A6 1.85195 0.00000 0.00000 -0.00001 0.00000 1.85194 A7 1.91329 0.00000 0.00000 -0.00001 -0.00001 1.91328 A8 1.89292 0.00000 0.00000 0.00001 0.00001 1.89292 A9 1.91329 0.00000 0.00000 -0.00001 -0.00001 1.91329 A10 1.91598 0.00000 0.00000 0.00001 0.00001 1.91598 A11 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A12 1.91601 0.00000 0.00000 0.00001 0.00001 1.91601 A13 1.89651 0.00000 0.00000 -0.00001 -0.00001 1.89651 A14 1.89136 0.00000 0.00000 -0.00001 -0.00001 1.89135 A15 1.89502 0.00000 0.00000 -0.00001 -0.00001 1.89502 A16 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A17 1.92372 0.00000 0.00000 0.00001 0.00001 1.92373 A18 1.93494 0.00000 0.00000 0.00001 0.00001 1.93495 A19 1.90551 0.00000 0.00000 -0.00001 -0.00001 1.90550 A20 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A21 1.90546 0.00000 0.00000 -0.00001 -0.00001 1.90545 A22 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A23 1.92410 0.00000 0.00000 0.00001 0.00001 1.92410 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A25 1.89650 0.00000 0.00000 -0.00001 0.00000 1.89650 A26 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89503 A27 1.89135 0.00000 0.00000 -0.00001 -0.00001 1.89135 A28 1.92375 0.00000 0.00000 0.00001 0.00001 1.92376 A29 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A30 1.93492 0.00000 0.00000 0.00001 0.00001 1.93493 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 -3.11383 0.00000 -0.00001 0.00000 -0.00001 -3.11384 D2 -1.02208 0.00000 -0.00001 0.00000 -0.00001 -1.02208 D3 1.06971 0.00000 -0.00001 0.00001 0.00000 1.06971 D4 -1.07051 0.00000 0.00000 0.00000 0.00000 -1.07051 D5 1.02124 0.00000 0.00000 0.00001 0.00001 1.02125 D6 3.11303 0.00000 0.00000 0.00002 0.00001 3.11304 D7 1.04942 0.00000 -0.00001 0.00000 -0.00001 1.04942 D8 3.14117 0.00000 -0.00001 0.00001 0.00000 3.14117 D9 -1.05023 0.00000 -0.00001 0.00001 0.00001 -1.05022 D10 1.10567 0.00000 0.00000 -0.00007 -0.00007 1.10559 D11 -1.10669 0.00000 0.00000 -0.00010 -0.00011 -1.10679 D12 3.14109 0.00000 0.00000 -0.00009 -0.00009 3.14101 D13 1.06806 0.00000 0.00000 0.00005 0.00006 1.06811 D14 -3.12754 0.00000 0.00001 0.00005 0.00005 -3.12749 D15 -1.02449 0.00000 0.00000 0.00005 0.00005 -1.02443 D16 -1.00953 0.00000 0.00001 0.00004 0.00005 -1.00948 D17 1.07806 0.00000 0.00001 0.00004 0.00004 1.07810 D18 -3.10207 0.00000 0.00001 0.00004 0.00005 -3.10203 D19 -3.11484 0.00000 0.00001 0.00004 0.00004 -3.11480 D20 -1.02725 0.00000 0.00001 0.00003 0.00004 -1.02721 D21 1.07580 0.00000 0.00000 0.00003 0.00004 1.07584 D22 1.05202 0.00000 0.00000 0.00003 0.00003 1.05205 D23 3.14134 0.00000 0.00000 0.00003 0.00003 3.14137 D24 -1.05255 0.00000 0.00000 0.00003 0.00003 -1.05253 D25 -3.14110 0.00000 0.00000 0.00003 0.00003 -3.14108 D26 -1.05178 0.00000 0.00000 0.00003 0.00003 -1.05175 D27 1.03751 0.00000 0.00000 0.00002 0.00002 1.03754 D28 -1.03807 0.00000 0.00000 0.00003 0.00003 -1.03804 D29 1.05125 0.00000 0.00000 0.00003 0.00003 1.05128 D30 3.14054 0.00000 0.00000 0.00003 0.00003 3.14057 D31 -1.06850 0.00000 0.00000 -0.00001 -0.00001 -1.06851 D32 1.02409 0.00000 0.00000 0.00000 -0.00001 1.02408 D33 3.12712 0.00000 0.00000 0.00000 0.00000 3.12712 D34 3.11440 0.00000 0.00000 0.00001 0.00001 3.11441 D35 -1.07620 0.00000 0.00000 0.00001 0.00001 -1.07619 D36 1.02683 0.00000 0.00000 0.00001 0.00001 1.02684 D37 1.00911 0.00000 -0.00001 0.00000 0.00000 1.00911 D38 3.10170 0.00000 0.00000 0.00001 0.00000 3.10170 D39 -1.07846 0.00000 -0.00001 0.00001 0.00000 -1.07845 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-4.578613D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339100 1.334869 -1.261566 2 1 0 -0.756955 0.793040 -2.119757 3 1 0 -0.757536 2.348782 -1.221826 4 7 0 -0.836165 0.616215 -0.016713 5 6 0 -0.332011 1.330315 1.217338 6 1 0 -0.725917 2.347212 1.217447 7 1 0 -0.687328 0.791208 2.095263 8 1 0 0.755116 1.348244 1.187459 9 6 0 -2.342270 0.624460 -0.030748 10 1 0 -2.695014 0.107094 -0.923527 11 1 0 -2.700665 0.109687 0.860486 12 1 0 -2.694821 1.656364 -0.028582 13 6 0 -0.332173 -0.809602 -0.018094 14 1 0 -0.726518 -1.318234 -0.898439 15 1 0 0.754952 -0.792836 -0.048991 16 1 0 -0.687168 -1.300163 0.887971 17 8 0 1.045716 1.299367 -1.199176 18 1 0 1.430704 1.742689 -1.968111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097576 0.000000 3 H 1.097582 1.796277 0.000000 4 N 1.520920 2.111950 2.111934 0.000000 5 C 2.478919 3.406676 2.677287 1.512280 0.000000 6 H 2.705544 3.681486 2.439478 2.128768 1.090523 7 H 3.418352 4.215595 3.665248 2.124433 1.089788 8 H 2.682389 3.678625 3.015600 2.125575 1.087686 9 C 2.456071 2.627850 2.627419 1.506193 2.469228 10 H 2.678066 2.378562 2.977913 2.129985 3.415165 11 H 3.403111 3.623096 3.622888 2.121888 2.688456 12 H 2.678252 2.978870 2.378308 2.129943 2.691003 13 C 2.478917 2.676918 3.406654 1.512271 2.470939 14 H 2.705719 2.439267 3.681378 2.128745 3.412764 15 H 2.682241 3.014786 3.678712 2.125587 2.700528 16 H 3.418341 3.665077 4.215565 2.124419 2.674702 17 O 1.386675 2.086495 2.086505 2.325165 2.781840 18 H 1.948775 2.389703 2.390122 3.196183 3.663919 6 7 8 9 10 6 H 0.000000 7 H 1.786952 0.000000 8 H 1.786700 1.793053 0.000000 9 C 2.671789 2.699363 3.406125 0.000000 10 H 3.671408 3.689432 4.230852 1.090482 0.000000 11 H 3.005589 2.458185 3.685561 1.089833 1.784023 12 H 2.430317 3.047826 3.670934 1.090470 1.789180 13 C 3.412780 2.674884 2.700343 2.469247 2.691312 14 H 4.232312 3.662449 3.695445 2.671629 2.430467 15 H 3.695502 3.031038 2.472454 3.406148 3.671097 16 H 3.662430 2.414826 3.030500 2.699551 3.048498 17 O 3.174386 3.756993 2.404758 3.646803 3.935805 18 H 3.894128 4.679998 3.251096 4.386244 4.559372 11 12 13 14 15 11 H 0.000000 12 H 1.784008 0.000000 13 C 2.688262 3.415144 0.000000 14 H 3.005002 3.671390 1.090514 0.000000 15 H 3.685511 4.230832 1.087693 1.786717 0.000000 16 H 2.458171 3.689416 1.089781 1.786934 1.793039 17 O 4.437671 3.935652 2.782316 3.175389 2.405157 18 H 5.266485 4.559515 3.663944 3.894490 3.250930 16 17 18 16 H 0.000000 17 O 3.757209 0.000000 18 H 4.679906 0.967476 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733931 2.7358193 2.7259452 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0250227249 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.000001 0.000004 0.000004 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218417 A.U. after 6 cycles NFock= 6 Conv=0.45D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002008 -0.000000627 -0.000001068 2 1 0.000000490 0.000000860 0.000000115 3 1 0.000000235 -0.000000843 -0.000000073 4 7 0.000001176 -0.000001018 0.000000139 5 6 -0.000000039 0.000000795 0.000001149 6 1 -0.000000296 -0.000000338 -0.000000233 7 1 -0.000000319 0.000000708 -0.000000653 8 1 -0.000000988 0.000000301 -0.000000091 9 6 -0.000002783 0.000000157 -0.000000485 10 1 0.000000927 -0.000000021 0.000000378 11 1 0.000000472 0.000000747 -0.000000722 12 1 0.000000705 -0.000000623 -0.000000827 13 6 -0.000000011 -0.000000999 0.000000622 14 1 0.000000507 0.000000114 0.000000773 15 1 -0.000000826 0.000000173 0.000000712 16 1 -0.000000438 0.000000539 -0.000000326 17 8 -0.000001069 0.000002699 0.000000236 18 1 0.000000251 -0.000002623 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002783 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001562 RMS 0.000000452 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.36D-10 DEPred=-4.58D-10 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.32D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.00472 0.00553 0.00766 0.00981 Eigenvalues --- 0.05157 0.05275 0.05433 0.06107 0.06118 Eigenvalues --- 0.06195 0.06209 0.06219 0.06267 0.06355 Eigenvalues --- 0.06747 0.12896 0.13354 0.14651 0.14864 Eigenvalues --- 0.14890 0.15731 0.15995 0.16000 0.16000 Eigenvalues --- 0.16009 0.16085 0.16364 0.16589 0.17804 Eigenvalues --- 0.26782 0.32446 0.35793 0.36375 0.36589 Eigenvalues --- 0.37028 0.37057 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37261 0.37362 0.37855 Eigenvalues --- 0.39044 0.46556 0.55791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.73962 -0.68678 -0.06502 0.00939 0.00279 Iteration 1 RMS(Cart)= 0.00004590 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 2.07412 0.00000 0.00000 0.00000 -0.00001 2.07411 R2 2.07413 0.00000 0.00000 0.00000 -0.00001 2.07412 R3 2.87412 0.00000 0.00001 0.00000 0.00002 2.87414 R4 2.62044 0.00000 0.00001 0.00000 0.00000 2.62044 R5 2.85780 0.00000 0.00000 0.00000 0.00000 2.85780 R6 2.84629 0.00000 0.00001 0.00000 0.00001 2.84631 R7 2.85778 0.00000 0.00000 0.00000 0.00000 2.85778 R8 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R9 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R10 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R11 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05948 R13 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91686 0.00000 0.00002 0.00000 0.00002 1.91688 A2 1.85698 0.00000 -0.00001 0.00000 -0.00001 1.85697 A3 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A4 1.85695 0.00000 -0.00001 0.00000 -0.00001 1.85694 A5 1.98531 0.00000 0.00000 0.00000 0.00000 1.98531 A6 1.85194 0.00000 -0.00001 0.00000 -0.00001 1.85194 A7 1.91328 0.00000 -0.00001 0.00000 -0.00001 1.91327 A8 1.89292 0.00000 0.00000 -0.00001 0.00000 1.89292 A9 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A10 1.91598 0.00000 0.00001 0.00000 0.00000 1.91599 A11 1.91224 0.00000 0.00000 0.00001 0.00000 1.91224 A12 1.91601 0.00000 0.00000 0.00000 0.00000 1.91602 A13 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A14 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A15 1.89502 0.00000 0.00000 0.00000 -0.00001 1.89501 A16 1.92138 0.00000 0.00000 0.00000 0.00000 1.92137 A17 1.92373 0.00000 0.00001 0.00000 0.00001 1.92374 A18 1.93495 0.00000 0.00000 0.00000 0.00001 1.93496 A19 1.90550 0.00000 0.00000 0.00000 -0.00001 1.90549 A20 1.89508 0.00000 0.00000 -0.00001 -0.00001 1.89507 A21 1.90545 0.00000 -0.00001 0.00000 -0.00001 1.90544 A22 1.91669 0.00000 0.00000 0.00000 0.00001 1.91670 A23 1.92410 0.00000 0.00001 0.00001 0.00001 1.92412 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A25 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A26 1.89503 0.00000 0.00000 0.00000 -0.00001 1.89503 A27 1.89135 0.00000 0.00000 0.00000 0.00000 1.89134 A28 1.92376 0.00000 0.00001 0.00000 0.00001 1.92377 A29 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A30 1.93493 0.00000 0.00001 0.00000 0.00001 1.93493 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92826 D1 -3.11384 0.00000 -0.00001 0.00001 0.00000 -3.11384 D2 -1.02208 0.00000 -0.00001 0.00001 0.00000 -1.02209 D3 1.06971 0.00000 0.00000 0.00000 0.00000 1.06971 D4 -1.07051 0.00000 0.00000 0.00001 0.00001 -1.07049 D5 1.02125 0.00000 0.00001 0.00000 0.00001 1.02126 D6 3.11304 0.00000 0.00001 0.00000 0.00001 3.11305 D7 1.04942 0.00000 -0.00001 0.00001 0.00000 1.04942 D8 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D9 -1.05022 0.00000 0.00000 0.00000 0.00000 -1.05022 D10 1.10559 0.00000 -0.00006 -0.00014 -0.00019 1.10540 D11 -1.10679 0.00000 -0.00008 -0.00014 -0.00022 -1.10702 D12 3.14101 0.00000 -0.00007 -0.00014 -0.00020 3.14080 D13 1.06811 0.00000 0.00004 0.00003 0.00007 1.06818 D14 -3.12749 0.00000 0.00003 0.00003 0.00006 -3.12743 D15 -1.02443 0.00000 0.00004 0.00003 0.00006 -1.02437 D16 -1.00948 0.00000 0.00004 0.00003 0.00007 -1.00941 D17 1.07810 0.00000 0.00003 0.00003 0.00007 1.07817 D18 -3.10203 0.00000 0.00003 0.00003 0.00007 -3.10196 D19 -3.11480 0.00000 0.00003 0.00004 0.00006 -3.11473 D20 -1.02721 0.00000 0.00002 0.00004 0.00006 -1.02715 D21 1.07584 0.00000 0.00003 0.00003 0.00006 1.07590 D22 1.05205 0.00000 0.00003 0.00003 0.00006 1.05211 D23 3.14137 0.00000 0.00002 0.00003 0.00006 3.14143 D24 -1.05253 0.00000 0.00002 0.00003 0.00005 -1.05247 D25 -3.14108 0.00000 0.00002 0.00003 0.00005 -3.14102 D26 -1.05175 0.00000 0.00002 0.00003 0.00005 -1.05170 D27 1.03754 0.00000 0.00002 0.00003 0.00005 1.03759 D28 -1.03804 0.00000 0.00003 0.00003 0.00006 -1.03798 D29 1.05128 0.00000 0.00002 0.00003 0.00006 1.05134 D30 3.14057 0.00000 0.00002 0.00003 0.00005 3.14062 D31 -1.06851 0.00000 0.00000 0.00002 0.00002 -1.06849 D32 1.02408 0.00000 0.00000 0.00002 0.00002 1.02410 D33 3.12712 0.00000 0.00000 0.00002 0.00002 3.12714 D34 3.11441 0.00000 0.00001 0.00002 0.00002 3.11443 D35 -1.07619 0.00000 0.00001 0.00002 0.00003 -1.07616 D36 1.02684 0.00000 0.00001 0.00002 0.00003 1.02687 D37 1.00911 0.00000 0.00000 0.00002 0.00002 1.00913 D38 3.10170 0.00000 0.00000 0.00002 0.00002 3.10172 D39 -1.07845 0.00000 0.00001 0.00002 0.00002 -1.07843 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000240 0.000060 NO RMS Displacement 0.000046 0.000040 NO Predicted change in Energy=-4.430329D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339097 1.334894 -1.261558 2 1 0 -0.756947 0.793069 -2.119749 3 1 0 -0.757531 2.348803 -1.221791 4 7 0 -0.836166 0.616219 -0.016708 5 6 0 -0.332017 1.330315 1.217350 6 1 0 -0.725983 2.347188 1.217497 7 1 0 -0.687280 0.791162 2.095267 8 1 0 0.755108 1.348300 1.187432 9 6 0 -2.342279 0.624461 -0.030750 10 1 0 -2.695009 0.107051 -0.923507 11 1 0 -2.700672 0.109728 0.860507 12 1 0 -2.694823 1.656366 -0.028629 13 6 0 -0.332168 -0.809596 -0.018101 14 1 0 -0.726491 -1.318213 -0.898464 15 1 0 0.754957 -0.792818 -0.048972 16 1 0 -0.687188 -1.300170 0.887945 17 8 0 1.045721 1.299391 -1.199157 18 1 0 1.430713 1.742562 -1.968176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097573 0.000000 3 H 1.097579 1.796284 0.000000 4 N 1.520929 2.111951 2.111932 0.000000 5 C 2.478922 3.406674 2.677272 1.512282 0.000000 6 H 2.705574 3.681501 2.439493 2.128768 1.090523 7 H 3.418355 4.215593 3.665250 2.124432 1.089787 8 H 2.682353 3.678592 3.015533 2.125570 1.087685 9 C 2.456083 2.627855 2.627425 1.506200 2.469238 10 H 2.678096 2.378592 2.977960 2.129984 3.415168 11 H 3.403120 3.623113 3.622875 2.121891 2.688437 12 H 2.678228 2.978830 2.378278 2.129942 2.691027 13 C 2.478925 2.676919 3.406653 1.512272 2.470943 14 H 2.705714 2.439258 3.681373 2.128744 3.412767 15 H 2.682252 3.014799 3.678709 2.125582 2.700513 16 H 3.418347 3.665071 4.215559 2.124415 2.674716 17 O 1.386677 2.086495 2.086503 2.325168 2.781838 18 H 1.948776 2.389637 2.390194 3.196188 3.663978 6 7 8 9 10 6 H 0.000000 7 H 1.786951 0.000000 8 H 1.786704 1.793056 0.000000 9 C 2.671763 2.699400 3.406129 0.000000 10 H 3.671399 3.689442 4.230847 1.090480 0.000000 11 H 3.005505 2.458197 3.685560 1.089833 1.784025 12 H 2.430307 3.047908 3.670930 1.090468 1.789186 13 C 3.412781 2.674857 2.700369 2.469256 2.691285 14 H 4.232310 3.662435 3.695456 2.671643 2.430445 15 H 3.695505 3.030973 2.472464 3.406153 3.671081 16 H 3.662421 2.414808 3.030562 2.699543 3.048438 17 O 3.174434 3.756969 2.404716 3.646813 3.935824 18 H 3.894281 4.680024 3.251115 4.386255 4.559365 11 12 13 14 15 11 H 0.000000 12 H 1.784009 0.000000 13 C 2.688293 3.415145 0.000000 14 H 3.005060 3.671384 1.090514 0.000000 15 H 3.685527 4.230827 1.087692 1.786719 0.000000 16 H 2.458187 3.689419 1.089781 1.786932 1.793042 17 O 4.437676 3.935636 2.782318 3.175374 2.405162 18 H 5.266491 4.559530 3.663884 3.894375 3.250868 16 17 18 16 H 0.000000 17 O 3.757217 0.000000 18 H 4.679866 0.967476 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733836 2.7358106 2.7259367 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0246954121 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000002 0.000013 0.000004 Rot= 1.000000 -0.000002 0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218418 A.U. after 6 cycles NFock= 6 Conv=0.59D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003604 -0.000004412 0.000005319 2 1 -0.000000360 0.000001339 -0.000001991 3 1 -0.000000626 0.000000754 -0.000001439 4 7 -0.000000534 0.000000424 -0.000002378 5 6 -0.000001669 -0.000000811 -0.000000466 6 1 0.000000247 0.000000287 -0.000000274 7 1 -0.000000079 0.000000773 -0.000000037 8 1 -0.000000378 0.000000658 0.000000833 9 6 0.000003518 -0.000000521 0.000000724 10 1 -0.000000376 0.000000135 -0.000000477 11 1 -0.000000056 0.000000563 -0.000000720 12 1 -0.000000586 -0.000000004 -0.000001144 13 6 -0.000001551 0.000001247 0.000001172 14 1 0.000000786 -0.000000231 0.000000368 15 1 -0.000000132 -0.000000706 0.000000739 16 1 0.000000059 -0.000000034 0.000000020 17 8 -0.000002280 0.000003282 -0.000000484 18 1 0.000000412 -0.000002743 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005319 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002660 RMS 0.000000690 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 1 2 3 4 5 6 7 8 9 10 11 DE= -6.93D-10 DEPred=-4.43D-10 R= 1.57D+00 Trust test= 1.57D+00 RLast= 4.47D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00387 0.00538 0.00766 0.00941 Eigenvalues --- 0.05157 0.05337 0.05504 0.06107 0.06118 Eigenvalues --- 0.06195 0.06195 0.06219 0.06290 0.06354 Eigenvalues --- 0.06731 0.13289 0.13356 0.14765 0.14876 Eigenvalues --- 0.15087 0.15961 0.15999 0.16000 0.16000 Eigenvalues --- 0.16051 0.16363 0.16487 0.17108 0.19292 Eigenvalues --- 0.28177 0.32914 0.35551 0.35796 0.36556 Eigenvalues --- 0.37063 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37250 0.37255 0.37362 0.37510 0.38010 Eigenvalues --- 0.43265 0.54540 0.56880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.04140826D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.14017 -0.91504 -0.23124 0.00312 0.00299 Iteration 1 RMS(Cart)= 0.00009857 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07411 0.00000 -0.00001 0.00000 -0.00001 2.07410 R2 2.07412 0.00000 -0.00001 0.00000 -0.00001 2.07412 R3 2.87414 0.00000 0.00002 0.00000 0.00002 2.87416 R4 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R5 2.85780 0.00000 0.00000 0.00000 0.00000 2.85780 R6 2.84631 0.00000 0.00002 0.00000 0.00002 2.84633 R7 2.85778 0.00000 0.00000 0.00000 0.00000 2.85778 R8 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R9 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R10 2.05543 0.00000 0.00000 0.00000 0.00000 2.05542 R11 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R12 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R13 2.06069 0.00000 0.00000 0.00000 -0.00001 2.06068 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R16 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91688 0.00000 0.00002 0.00000 0.00002 1.91690 A2 1.85697 0.00000 -0.00001 0.00000 0.00000 1.85696 A3 1.98530 0.00000 0.00000 0.00000 0.00001 1.98531 A4 1.85694 0.00000 -0.00001 0.00000 -0.00002 1.85692 A5 1.98531 0.00000 0.00000 0.00000 -0.00001 1.98530 A6 1.85194 0.00000 -0.00001 0.00000 -0.00001 1.85193 A7 1.91327 0.00000 -0.00001 0.00000 -0.00001 1.91326 A8 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A9 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A10 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A11 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A12 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A13 1.89651 0.00000 0.00000 0.00000 0.00000 1.89650 A14 1.89135 0.00000 -0.00001 0.00000 0.00000 1.89134 A15 1.89501 0.00000 -0.00001 0.00000 -0.00001 1.89500 A16 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A17 1.92374 0.00000 0.00001 0.00000 0.00001 1.92375 A18 1.93496 0.00000 0.00001 0.00000 0.00001 1.93496 A19 1.90549 0.00000 -0.00001 0.00000 -0.00001 1.90548 A20 1.89507 0.00000 -0.00001 0.00000 -0.00001 1.89507 A21 1.90544 0.00000 -0.00001 0.00000 -0.00001 1.90543 A22 1.91670 0.00000 0.00001 0.00000 0.00001 1.91670 A23 1.92412 0.00000 0.00002 0.00000 0.00002 1.92414 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91669 A25 1.89650 0.00000 0.00000 0.00000 0.00000 1.89649 A26 1.89503 0.00000 -0.00001 0.00000 0.00000 1.89502 A27 1.89134 0.00000 -0.00001 0.00000 -0.00001 1.89134 A28 1.92377 0.00000 0.00001 0.00000 0.00001 1.92377 A29 1.92137 0.00000 0.00000 0.00000 0.00000 1.92136 A30 1.93493 0.00000 0.00001 0.00000 0.00001 1.93494 A31 1.92826 0.00000 0.00000 0.00000 0.00000 1.92827 D1 -3.11384 0.00000 -0.00001 0.00001 0.00000 -3.11383 D2 -1.02209 0.00000 -0.00001 0.00001 0.00000 -1.02209 D3 1.06971 0.00000 0.00000 0.00001 0.00001 1.06972 D4 -1.07049 0.00000 0.00001 0.00001 0.00002 -1.07047 D5 1.02126 0.00000 0.00001 0.00001 0.00002 1.02128 D6 3.11305 0.00000 0.00001 0.00001 0.00002 3.11308 D7 1.04942 0.00000 0.00000 0.00001 0.00000 1.04942 D8 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D9 -1.05022 0.00000 0.00000 0.00001 0.00001 -1.05021 D10 1.10540 0.00000 -0.00024 -0.00024 -0.00048 1.10493 D11 -1.10702 0.00000 -0.00027 -0.00023 -0.00051 -1.10752 D12 3.14080 0.00000 -0.00025 -0.00023 -0.00048 3.14032 D13 1.06818 0.00000 0.00009 0.00002 0.00011 1.06829 D14 -3.12743 0.00000 0.00008 0.00002 0.00011 -3.12732 D15 -1.02437 0.00000 0.00008 0.00002 0.00011 -1.02427 D16 -1.00941 0.00000 0.00009 0.00003 0.00012 -1.00929 D17 1.07817 0.00000 0.00009 0.00003 0.00011 1.07828 D18 -3.10196 0.00000 0.00009 0.00003 0.00011 -3.10185 D19 -3.11473 0.00000 0.00008 0.00003 0.00011 -3.11462 D20 -1.02715 0.00000 0.00008 0.00003 0.00010 -1.02705 D21 1.07590 0.00000 0.00008 0.00003 0.00010 1.07600 D22 1.05211 0.00000 0.00007 0.00004 0.00012 1.05222 D23 3.14143 0.00000 0.00007 0.00004 0.00012 3.14155 D24 -1.05247 0.00000 0.00007 0.00004 0.00011 -1.05236 D25 -3.14102 0.00000 0.00007 0.00004 0.00011 -3.14092 D26 -1.05170 0.00000 0.00006 0.00004 0.00010 -1.05159 D27 1.03759 0.00000 0.00006 0.00004 0.00010 1.03768 D28 -1.03798 0.00000 0.00007 0.00004 0.00011 -1.03787 D29 1.05134 0.00000 0.00007 0.00004 0.00011 1.05145 D30 3.14062 0.00000 0.00007 0.00004 0.00011 3.14073 D31 -1.06849 0.00000 0.00002 0.00004 0.00005 -1.06843 D32 1.02410 0.00000 0.00002 0.00003 0.00006 1.02416 D33 3.12714 0.00000 0.00003 0.00004 0.00006 3.12720 D34 3.11443 0.00000 0.00003 0.00004 0.00007 3.11450 D35 -1.07616 0.00000 0.00003 0.00004 0.00007 -1.07609 D36 1.02687 0.00000 0.00004 0.00004 0.00007 1.02695 D37 1.00913 0.00000 0.00002 0.00004 0.00006 1.00919 D38 3.10172 0.00000 0.00002 0.00004 0.00006 3.10178 D39 -1.07843 0.00000 0.00003 0.00004 0.00007 -1.07836 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000560 0.000060 NO RMS Displacement 0.000099 0.000040 NO Predicted change in Energy=-7.911758D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339092 1.334949 -1.261535 2 1 0 -0.756933 0.793144 -2.119737 3 1 0 -0.757526 2.348851 -1.221720 4 7 0 -0.836170 0.616231 -0.016697 5 6 0 -0.332030 1.330313 1.217374 6 1 0 -0.726102 2.347143 1.217591 7 1 0 -0.687200 0.791078 2.095278 8 1 0 0.755090 1.348401 1.187398 9 6 0 -2.342295 0.624460 -0.030753 10 1 0 -2.695002 0.106965 -0.923465 11 1 0 -2.700683 0.109804 0.860549 12 1 0 -2.694834 1.656364 -0.028721 13 6 0 -0.332153 -0.809577 -0.018117 14 1 0 -0.726417 -1.318160 -0.898525 15 1 0 0.754971 -0.792779 -0.048916 16 1 0 -0.687234 -1.300189 0.887884 17 8 0 1.045727 1.299451 -1.199117 18 1 0 1.430729 1.742265 -1.968336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097567 0.000000 3 H 1.097575 1.796291 0.000000 4 N 1.520941 2.111954 2.111927 0.000000 5 C 2.478924 3.406670 2.677246 1.512284 0.000000 6 H 2.705620 3.681524 2.439514 2.128765 1.090521 7 H 3.418357 4.215592 3.665252 2.124430 1.089786 8 H 2.682292 3.678541 3.015420 2.125565 1.087684 9 C 2.456103 2.627866 2.627436 1.506213 2.469254 10 H 2.678161 2.378659 2.978057 2.129985 3.415173 11 H 3.403136 3.623151 3.622849 2.121896 2.688398 12 H 2.678182 2.978751 2.378223 2.129942 2.691079 13 C 2.478937 2.676930 3.406651 1.512271 2.470945 14 H 2.705695 2.439240 3.681358 2.128740 3.412767 15 H 2.682283 3.014847 3.678717 2.125576 2.700478 16 H 3.418356 3.665062 4.215551 2.124409 2.674748 17 O 1.386680 2.086497 2.086498 2.325175 2.781833 18 H 1.948780 2.389481 2.390365 3.196198 3.664120 6 7 8 9 10 6 H 0.000000 7 H 1.786948 0.000000 8 H 1.786708 1.793057 0.000000 9 C 2.671718 2.699464 3.406138 0.000000 10 H 3.671387 3.689456 4.230844 1.090477 0.000000 11 H 3.005351 2.458211 3.685556 1.089831 1.784026 12 H 2.430303 3.048062 3.670935 1.090465 1.789191 13 C 3.412778 2.674808 2.700414 2.469269 2.691237 14 H 4.232304 3.662415 3.695468 2.671678 2.430418 15 H 3.695501 3.030846 2.472473 3.406163 3.671060 16 H 3.662410 2.414788 3.030683 2.699518 3.048311 17 O 3.174510 3.756929 2.404646 3.646831 3.935868 18 H 3.894603 4.680100 3.251196 4.386277 4.559344 11 12 13 14 15 11 H 0.000000 12 H 1.784008 0.000000 13 C 2.688355 3.415148 0.000000 14 H 3.005188 3.671379 1.090513 0.000000 15 H 3.685556 4.230823 1.087690 1.786720 0.000000 16 H 2.458212 3.689422 1.089780 1.786929 1.793045 17 O 4.437688 3.935608 2.782322 3.175332 2.405188 18 H 5.266507 4.559579 3.663743 3.894096 3.250734 16 17 18 16 H 0.000000 17 O 3.757240 0.000000 18 H 4.679775 0.967476 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733738 2.7357964 2.7259202 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0241791283 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000006 0.000033 0.000009 Rot= 1.000000 -0.000005 0.000003 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218419 A.U. after 7 cycles NFock= 7 Conv=0.20D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005702 -0.000009265 0.000013331 2 1 -0.000001507 0.000001758 -0.000004839 3 1 -0.000001851 0.000003039 -0.000003012 4 7 -0.000002519 0.000002381 -0.000005926 5 6 -0.000004256 -0.000002503 -0.000002510 6 1 0.000000944 0.000001572 -0.000000190 7 1 0.000000047 0.000000677 0.000001017 8 1 0.000000563 0.000000970 0.000001855 9 6 0.000013178 -0.000001353 0.000002245 10 1 -0.000002038 0.000000197 -0.000002062 11 1 -0.000000652 0.000000014 -0.000000382 12 1 -0.000002226 0.000001270 -0.000001517 13 6 -0.000003940 0.000003903 0.000001584 14 1 0.000000964 -0.000001076 -0.000000409 15 1 0.000000915 -0.000001572 0.000000708 16 1 0.000000658 -0.000000871 0.000000819 17 8 -0.000004125 0.000003816 -0.000000548 18 1 0.000000145 -0.000002957 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013331 RMS 0.000003637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008357 RMS 0.000001690 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.13D-09 DEPred=-7.91D-10 R= 1.43D+00 Trust test= 1.43D+00 RLast= 9.86D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00375 0.00540 0.00766 0.00961 Eigenvalues --- 0.05157 0.05310 0.05448 0.06099 0.06107 Eigenvalues --- 0.06160 0.06195 0.06220 0.06298 0.06354 Eigenvalues --- 0.06590 0.13186 0.13353 0.14799 0.14876 Eigenvalues --- 0.15169 0.15977 0.15999 0.16000 0.16000 Eigenvalues --- 0.16068 0.16365 0.16483 0.17203 0.19105 Eigenvalues --- 0.27860 0.33122 0.35796 0.36027 0.36574 Eigenvalues --- 0.37038 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37243 0.37257 0.37362 0.37600 0.38099 Eigenvalues --- 0.44315 0.55441 0.82676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.19383731D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16113 1.29211 -1.51255 -0.00592 0.06523 Iteration 1 RMS(Cart)= 0.00014756 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 0.00000 -0.00001 0.00000 -0.00001 2.07409 R2 2.07412 0.00000 -0.00001 0.00000 -0.00001 2.07411 R3 2.87416 -0.00001 0.00002 0.00001 0.00003 2.87419 R4 2.62044 0.00000 0.00000 0.00000 0.00000 2.62045 R5 2.85780 0.00000 0.00000 0.00000 0.00001 2.85781 R6 2.84633 -0.00001 0.00002 0.00001 0.00003 2.84636 R7 2.85778 0.00000 0.00000 0.00000 0.00000 2.85778 R8 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R9 2.05940 0.00000 0.00000 0.00000 0.00000 2.05939 R10 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R11 2.06070 0.00000 -0.00001 0.00000 -0.00001 2.06069 R12 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R13 2.06068 0.00000 -0.00001 0.00000 -0.00001 2.06067 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05544 0.00000 0.00000 0.00000 -0.00001 2.05543 R16 2.05939 0.00000 0.00000 0.00000 0.00000 2.05938 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91690 0.00000 0.00002 0.00000 0.00002 1.91692 A2 1.85696 0.00000 -0.00001 0.00001 0.00000 1.85696 A3 1.98531 0.00000 0.00001 0.00000 0.00001 1.98532 A4 1.85692 0.00000 -0.00002 0.00000 -0.00002 1.85690 A5 1.98530 0.00000 0.00000 -0.00001 -0.00001 1.98530 A6 1.85193 0.00000 -0.00001 0.00000 0.00000 1.85193 A7 1.91326 0.00000 -0.00001 0.00000 -0.00001 1.91325 A8 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A9 1.91329 0.00000 0.00000 0.00001 0.00001 1.91330 A10 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A11 1.91224 0.00000 0.00000 0.00000 0.00000 1.91225 A12 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A13 1.89650 0.00000 0.00000 0.00000 -0.00001 1.89650 A14 1.89134 0.00000 -0.00001 0.00000 0.00000 1.89134 A15 1.89500 0.00000 -0.00001 0.00000 -0.00001 1.89499 A16 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A17 1.92375 0.00000 0.00001 0.00000 0.00001 1.92376 A18 1.93496 0.00000 0.00001 0.00000 0.00001 1.93497 A19 1.90548 0.00000 -0.00001 0.00000 -0.00001 1.90547 A20 1.89507 0.00000 -0.00001 0.00000 -0.00001 1.89506 A21 1.90543 0.00000 -0.00001 0.00000 -0.00001 1.90542 A22 1.91670 0.00000 0.00001 0.00000 0.00001 1.91671 A23 1.92414 0.00000 0.00002 0.00000 0.00002 1.92416 A24 1.91669 0.00000 0.00001 0.00000 0.00001 1.91669 A25 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A26 1.89502 0.00000 -0.00001 0.00001 0.00000 1.89502 A27 1.89134 0.00000 -0.00001 0.00000 -0.00001 1.89133 A28 1.92377 0.00000 0.00001 0.00000 0.00001 1.92378 A29 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A30 1.93494 0.00000 0.00001 0.00000 0.00001 1.93495 A31 1.92827 0.00000 0.00000 0.00000 0.00001 1.92828 D1 -3.11383 0.00000 0.00001 0.00001 0.00001 -3.11382 D2 -1.02209 0.00000 0.00000 0.00000 0.00001 -1.02208 D3 1.06972 0.00000 0.00001 0.00001 0.00002 1.06973 D4 -1.07047 0.00000 0.00002 0.00001 0.00002 -1.07045 D5 1.02128 0.00000 0.00001 0.00001 0.00002 1.02130 D6 3.11308 0.00000 0.00002 0.00001 0.00003 3.11311 D7 1.04942 0.00000 0.00000 0.00000 0.00000 1.04943 D8 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D9 -1.05021 0.00000 0.00001 0.00000 0.00001 -1.05020 D10 1.10493 0.00000 -0.00035 -0.00040 -0.00075 1.10417 D11 -1.10752 0.00000 -0.00039 -0.00039 -0.00078 -1.10831 D12 3.14032 0.00000 -0.00036 -0.00039 -0.00075 3.13957 D13 1.06829 0.00000 0.00011 0.00003 0.00014 1.06843 D14 -3.12732 0.00000 0.00010 0.00003 0.00013 -3.12719 D15 -1.02427 0.00000 0.00010 0.00003 0.00014 -1.02413 D16 -1.00929 0.00000 0.00011 0.00004 0.00015 -1.00915 D17 1.07828 0.00000 0.00011 0.00004 0.00014 1.07842 D18 -3.10185 0.00000 0.00011 0.00004 0.00014 -3.10171 D19 -3.11462 0.00000 0.00011 0.00004 0.00014 -3.11448 D20 -1.02705 0.00000 0.00010 0.00004 0.00013 -1.02692 D21 1.07600 0.00000 0.00010 0.00004 0.00014 1.07614 D22 1.05222 0.00000 0.00010 0.00007 0.00017 1.05239 D23 3.14155 0.00000 0.00010 0.00007 0.00017 -3.14147 D24 -1.05236 0.00000 0.00009 0.00007 0.00016 -1.05220 D25 -3.14092 0.00000 0.00009 0.00006 0.00015 -3.14076 D26 -1.05159 0.00000 0.00009 0.00006 0.00015 -1.05144 D27 1.03768 0.00000 0.00008 0.00006 0.00014 1.03783 D28 -1.03787 0.00000 0.00010 0.00006 0.00016 -1.03771 D29 1.05145 0.00000 0.00010 0.00006 0.00016 1.05161 D30 3.14073 0.00000 0.00009 0.00006 0.00015 3.14088 D31 -1.06843 0.00000 0.00004 0.00005 0.00009 -1.06834 D32 1.02416 0.00000 0.00004 0.00005 0.00009 1.02425 D33 3.12720 0.00000 0.00004 0.00006 0.00010 3.12730 D34 3.11450 0.00000 0.00005 0.00006 0.00010 3.11460 D35 -1.07609 0.00000 0.00005 0.00006 0.00011 -1.07599 D36 1.02695 0.00000 0.00005 0.00006 0.00011 1.02706 D37 1.00919 0.00000 0.00004 0.00006 0.00010 1.00928 D38 3.10178 0.00000 0.00004 0.00006 0.00010 3.10188 D39 -1.07836 0.00000 0.00005 0.00006 0.00011 -1.07826 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000864 0.000060 NO RMS Displacement 0.000148 0.000040 NO Predicted change in Energy=-1.051830D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339086 1.335033 -1.261499 2 1 0 -0.756914 0.793264 -2.119719 3 1 0 -0.757527 2.348925 -1.221617 4 7 0 -0.836172 0.616249 -0.016683 5 6 0 -0.332051 1.330309 1.217413 6 1 0 -0.726263 2.347082 1.217725 7 1 0 -0.687103 0.790963 2.095294 8 1 0 0.755062 1.348536 1.187367 9 6 0 -2.342312 0.624456 -0.030754 10 1 0 -2.694988 0.106843 -0.923404 11 1 0 -2.700693 0.109907 0.860610 12 1 0 -2.694849 1.656357 -0.028848 13 6 0 -0.332130 -0.809549 -0.018140 14 1 0 -0.726295 -1.318079 -0.898619 15 1 0 0.754993 -0.792724 -0.048823 16 1 0 -0.687307 -1.300219 0.887788 17 8 0 1.045734 1.299550 -1.199062 18 1 0 1.430749 1.741808 -1.968593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097560 0.000000 3 H 1.097570 1.796293 0.000000 4 N 1.520957 2.111961 2.111923 0.000000 5 C 2.478926 3.406667 2.677215 1.512287 0.000000 6 H 2.705679 3.681552 2.439543 2.128761 1.090518 7 H 3.418360 4.215592 3.665257 2.124427 1.089784 8 H 2.682216 3.678480 3.015279 2.125560 1.087681 9 C 2.456128 2.627881 2.627450 1.506228 2.469271 10 H 2.678251 2.378754 2.978190 2.129985 3.415177 11 H 3.403155 3.623205 3.622812 2.121901 2.688336 12 H 2.678115 2.978635 2.378144 2.129942 2.691150 13 C 2.478955 2.676954 3.406652 1.512270 2.470948 14 H 2.705663 2.439219 3.681334 2.128734 3.412767 15 H 2.682338 3.014935 3.678739 2.125569 2.700424 16 H 3.418369 3.665054 4.215540 2.124401 2.674797 17 O 1.386681 2.086499 2.086491 2.325186 2.781832 18 H 1.948786 2.389236 2.390631 3.196212 3.664347 6 7 8 9 10 6 H 0.000000 7 H 1.786943 0.000000 8 H 1.786712 1.793058 0.000000 9 C 2.671657 2.699541 3.406147 0.000000 10 H 3.671373 3.689466 4.230839 1.090472 0.000000 11 H 3.005138 2.458216 3.685541 1.089829 1.784026 12 H 2.430304 3.048267 3.670943 1.090460 1.789197 13 C 3.412773 2.674742 2.700475 2.469284 2.691165 14 H 4.232294 3.662391 3.695483 2.671731 2.430384 15 H 3.695489 3.030667 2.472480 3.406175 3.671033 16 H 3.662401 2.414770 3.030855 2.699470 3.048118 17 O 3.174611 3.756882 2.404564 3.646855 3.935929 18 H 3.895084 4.680233 3.251353 4.386307 4.559302 11 12 13 14 15 11 H 0.000000 12 H 1.784006 0.000000 13 C 2.688436 3.415149 0.000000 14 H 3.005375 3.671372 1.090510 0.000000 15 H 3.685590 4.230816 1.087687 1.786719 0.000000 16 H 2.458234 3.689416 1.089777 1.786922 1.793048 17 O 4.437704 3.935565 2.782334 3.175269 2.405242 18 H 5.266527 4.559658 3.663527 3.893660 3.250541 16 17 18 16 H 0.000000 17 O 3.757283 0.000000 18 H 4.679638 0.967475 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733632 2.7357752 2.7258961 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0235116429 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000012 0.000054 0.000012 Rot= 1.000000 -0.000008 0.000004 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218420 A.U. after 7 cycles NFock= 7 Conv=0.30D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007031 -0.000014777 0.000022146 2 1 -0.000002763 0.000001425 -0.000008290 3 1 -0.000003228 0.000006224 -0.000004100 4 7 -0.000004861 0.000004644 -0.000010123 5 6 -0.000007352 -0.000004427 -0.000005659 6 1 0.000001564 0.000003632 -0.000000104 7 1 0.000000055 0.000000208 0.000002765 8 1 0.000002304 0.000001234 0.000003000 9 6 0.000025705 -0.000002107 0.000003673 10 1 -0.000004369 -0.000000049 -0.000004563 11 1 -0.000001650 -0.000001017 0.000000549 12 1 -0.000004528 0.000003478 -0.000001893 13 6 -0.000006728 0.000007614 0.000001664 14 1 0.000000857 -0.000002365 -0.000001746 15 1 0.000002749 -0.000002479 0.000000652 16 1 0.000001301 -0.000002088 0.000002372 17 8 -0.000006032 0.000003552 0.000001449 18 1 -0.000000056 -0.000002702 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025705 RMS 0.000006320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015248 RMS 0.000003056 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.29D-09 DEPred=-1.05D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.50D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00370 0.00543 0.00766 0.00995 Eigenvalues --- 0.05157 0.05257 0.05469 0.06031 0.06107 Eigenvalues --- 0.06141 0.06195 0.06220 0.06303 0.06354 Eigenvalues --- 0.06436 0.12991 0.13352 0.14810 0.14877 Eigenvalues --- 0.15239 0.15984 0.15999 0.16000 0.16001 Eigenvalues --- 0.16096 0.16366 0.16470 0.17248 0.18430 Eigenvalues --- 0.27560 0.33179 0.35795 0.35898 0.36542 Eigenvalues --- 0.37063 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37243 0.37258 0.37362 0.37566 0.38094 Eigenvalues --- 0.44406 0.55150 0.97337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.83157602D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.71409 -4.87626 5.71170 -2.03835 -0.51117 Iteration 1 RMS(Cart)= 0.00019450 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07409 0.00001 -0.00001 0.00000 -0.00002 2.07407 R2 2.07411 0.00001 -0.00001 0.00000 -0.00001 2.07410 R3 2.87419 -0.00001 0.00003 0.00001 0.00003 2.87422 R4 2.62045 -0.00001 0.00000 0.00000 0.00000 2.62045 R5 2.85781 0.00000 0.00001 0.00000 0.00001 2.85782 R6 2.84636 -0.00002 0.00002 0.00001 0.00003 2.84639 R7 2.85778 0.00000 0.00000 0.00000 0.00000 2.85777 R8 2.06078 0.00000 0.00000 0.00000 -0.00001 2.06078 R9 2.05939 0.00000 0.00000 0.00000 -0.00001 2.05939 R10 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R11 2.06069 0.00000 -0.00001 0.00000 -0.00001 2.06068 R12 2.05948 0.00000 0.00000 0.00000 -0.00001 2.05947 R13 2.06067 0.00000 -0.00001 0.00000 -0.00001 2.06066 R14 2.06077 0.00000 0.00000 0.00000 -0.00001 2.06076 R15 2.05543 0.00000 0.00000 0.00000 -0.00001 2.05542 R16 2.05938 0.00000 0.00000 0.00000 -0.00001 2.05937 R17 1.82826 0.00000 0.00000 0.00000 -0.00001 1.82826 A1 1.91692 0.00000 0.00002 -0.00001 0.00001 1.91693 A2 1.85696 0.00000 -0.00001 0.00001 0.00000 1.85696 A3 1.98532 0.00000 0.00001 0.00001 0.00002 1.98534 A4 1.85690 0.00000 -0.00002 -0.00001 -0.00002 1.85688 A5 1.98530 0.00000 0.00000 -0.00001 -0.00001 1.98529 A6 1.85193 0.00000 0.00000 0.00000 0.00000 1.85193 A7 1.91325 0.00000 -0.00001 -0.00001 -0.00002 1.91323 A8 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A9 1.91330 0.00000 0.00000 0.00001 0.00001 1.91331 A10 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A11 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A12 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A13 1.89650 0.00000 0.00000 0.00000 -0.00001 1.89649 A14 1.89134 0.00000 -0.00001 0.00000 0.00000 1.89133 A15 1.89499 0.00000 -0.00001 0.00001 -0.00001 1.89499 A16 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A17 1.92376 0.00000 0.00001 0.00000 0.00001 1.92377 A18 1.93497 0.00000 0.00001 0.00000 0.00001 1.93498 A19 1.90547 0.00000 -0.00001 0.00000 -0.00001 1.90545 A20 1.89506 0.00000 -0.00001 0.00000 -0.00001 1.89505 A21 1.90542 0.00000 -0.00002 0.00000 -0.00001 1.90540 A22 1.91671 0.00000 0.00001 0.00000 0.00001 1.91672 A23 1.92416 0.00000 0.00002 0.00000 0.00002 1.92418 A24 1.91669 0.00000 0.00001 0.00000 0.00001 1.91670 A25 1.89649 0.00000 0.00000 0.00000 0.00000 1.89648 A26 1.89502 0.00000 -0.00001 0.00001 0.00000 1.89502 A27 1.89133 0.00000 -0.00001 0.00000 -0.00001 1.89132 A28 1.92378 0.00000 0.00001 -0.00001 0.00000 1.92378 A29 1.92136 0.00000 0.00000 0.00000 -0.00001 1.92135 A30 1.93495 0.00000 0.00001 0.00000 0.00001 1.93497 A31 1.92828 0.00000 0.00000 0.00001 0.00001 1.92829 D1 -3.11382 0.00000 0.00000 0.00002 0.00002 -3.11380 D2 -1.02208 0.00000 0.00000 0.00001 0.00001 -1.02206 D3 1.06973 0.00000 0.00000 0.00002 0.00002 1.06976 D4 -1.07045 0.00000 0.00001 0.00001 0.00002 -1.07043 D5 1.02130 0.00000 0.00001 0.00000 0.00001 1.02131 D6 3.11311 0.00000 0.00001 0.00001 0.00002 3.11313 D7 1.04943 0.00000 0.00000 0.00000 0.00000 1.04943 D8 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14117 D9 -1.05020 0.00000 0.00000 0.00000 0.00000 -1.05020 D10 1.10417 -0.00001 -0.00032 -0.00073 -0.00105 1.10312 D11 -1.10831 0.00000 -0.00035 -0.00071 -0.00107 -1.10937 D12 3.13957 0.00000 -0.00033 -0.00071 -0.00104 3.13853 D13 1.06843 0.00000 0.00009 0.00007 0.00016 1.06859 D14 -3.12719 0.00000 0.00008 0.00007 0.00015 -3.12704 D15 -1.02413 0.00000 0.00008 0.00007 0.00015 -1.02398 D16 -1.00915 0.00000 0.00009 0.00008 0.00017 -1.00898 D17 1.07842 0.00000 0.00008 0.00008 0.00016 1.07858 D18 -3.10171 0.00000 0.00008 0.00008 0.00016 -3.10154 D19 -3.11448 0.00000 0.00009 0.00008 0.00017 -3.11432 D20 -1.02692 0.00000 0.00008 0.00008 0.00016 -1.02676 D21 1.07614 0.00000 0.00008 0.00008 0.00016 1.07630 D22 1.05239 0.00000 0.00008 0.00012 0.00021 1.05260 D23 -3.14147 0.00000 0.00008 0.00013 0.00021 -3.14127 D24 -1.05220 0.00000 0.00008 0.00012 0.00020 -1.05200 D25 -3.14076 0.00000 0.00007 0.00011 0.00019 -3.14058 D26 -1.05144 0.00000 0.00007 0.00011 0.00019 -1.05126 D27 1.03783 0.00000 0.00007 0.00011 0.00018 1.03801 D28 -1.03771 0.00000 0.00008 0.00011 0.00019 -1.03752 D29 1.05161 0.00000 0.00008 0.00011 0.00019 1.05180 D30 3.14088 0.00000 0.00007 0.00011 0.00018 3.14106 D31 -1.06834 0.00000 0.00003 0.00009 0.00012 -1.06822 D32 1.02425 0.00000 0.00003 0.00009 0.00012 1.02437 D33 3.12730 0.00000 0.00004 0.00010 0.00013 3.12744 D34 3.11460 0.00000 0.00003 0.00010 0.00013 3.11473 D35 -1.07599 0.00000 0.00004 0.00010 0.00013 -1.07586 D36 1.02706 0.00000 0.00004 0.00010 0.00015 1.02721 D37 1.00928 0.00000 0.00003 0.00010 0.00013 1.00941 D38 3.10188 0.00000 0.00003 0.00010 0.00013 3.10201 D39 -1.07826 0.00000 0.00004 0.00010 0.00014 -1.07811 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.001175 0.000060 NO RMS Displacement 0.000194 0.000040 NO Predicted change in Energy=-1.412132D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339078 1.335146 -1.261447 2 1 0 -0.756890 0.793429 -2.119698 3 1 0 -0.757540 2.349021 -1.221489 4 7 0 -0.836172 0.616275 -0.016664 5 6 0 -0.332082 1.330303 1.217468 6 1 0 -0.726457 2.347009 1.217892 7 1 0 -0.686998 0.790824 2.095317 8 1 0 0.755024 1.348699 1.187349 9 6 0 -2.342329 0.624450 -0.030755 10 1 0 -2.694967 0.106695 -0.923330 11 1 0 -2.700700 0.110028 0.860682 12 1 0 -2.694871 1.656343 -0.029000 13 6 0 -0.332098 -0.809509 -0.018170 14 1 0 -0.726132 -1.317971 -0.898743 15 1 0 0.755026 -0.792655 -0.048702 16 1 0 -0.687400 -1.300258 0.887663 17 8 0 1.045742 1.299697 -1.198988 18 1 0 1.430770 1.741186 -1.968950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097552 0.000000 3 H 1.097566 1.796287 0.000000 4 N 1.520974 2.111971 2.111917 0.000000 5 C 2.478930 3.406666 2.677184 1.512291 0.000000 6 H 2.705745 3.681582 2.439580 2.128757 1.090515 7 H 3.418362 4.215595 3.665264 2.124425 1.089781 8 H 2.682134 3.678419 3.015128 2.125558 1.087679 9 C 2.456157 2.627900 2.627461 1.506246 2.469288 10 H 2.678363 2.378875 2.978347 2.129985 3.415181 11 H 3.403176 3.623272 3.622761 2.121906 2.688256 12 H 2.678031 2.978491 2.378041 2.129942 2.691237 13 C 2.478978 2.676992 3.406654 1.512268 2.470951 14 H 2.705623 2.439199 3.681302 2.128728 3.412767 15 H 2.682415 3.015059 3.678779 2.125564 2.700359 16 H 3.418386 3.665049 4.215529 2.124392 2.674860 17 O 1.386681 2.086504 2.086484 2.325200 2.781833 18 H 1.948792 2.388897 2.390996 3.196228 3.664660 6 7 8 9 10 6 H 0.000000 7 H 1.786937 0.000000 8 H 1.786714 1.793059 0.000000 9 C 2.671586 2.699626 3.406158 0.000000 10 H 3.671358 3.689472 4.230837 1.090465 0.000000 11 H 3.004882 2.458211 3.685518 1.089825 1.784025 12 H 2.430311 3.048508 3.670957 1.090455 1.789200 13 C 3.412767 2.674667 2.700550 2.469297 2.691077 14 H 4.232284 3.662368 3.695501 2.671797 2.430348 15 H 3.695476 3.030454 2.472492 3.406188 3.671002 16 H 3.662395 2.414757 3.031068 2.699405 3.047875 17 O 3.174723 3.756832 2.404480 3.646883 3.936007 18 H 3.895718 4.680427 3.251599 4.386340 4.559232 11 12 13 14 15 11 H 0.000000 12 H 1.784001 0.000000 13 C 2.688532 3.415148 0.000000 14 H 3.005607 3.671366 1.090507 0.000000 15 H 3.685628 4.230811 1.087683 1.786716 0.000000 16 H 2.458253 3.689404 1.089774 1.786914 1.793051 17 O 4.437723 3.935512 2.782360 3.175196 2.405330 18 H 5.266549 4.559771 3.663236 3.893073 3.250283 16 17 18 16 H 0.000000 17 O 3.757348 0.000000 18 H 4.679452 0.967471 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733502 2.7357474 2.7258650 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0226960642 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000020 0.000077 0.000015 Rot= 1.000000 -0.000011 0.000005 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218422 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006896 -0.000020052 0.000030252 2 1 -0.000003580 0.000000048 -0.000011885 3 1 -0.000004226 0.000010064 -0.000004214 4 7 -0.000007267 0.000006803 -0.000014303 5 6 -0.000010670 -0.000006086 -0.000009345 6 1 0.000002071 0.000006077 -0.000000076 7 1 -0.000000011 -0.000000544 0.000004835 8 1 0.000004456 0.000001208 0.000003931 9 6 0.000039524 -0.000002684 0.000004837 10 1 -0.000006872 -0.000000683 -0.000007786 11 1 -0.000002783 -0.000002466 0.000002023 12 1 -0.000006998 0.000006496 -0.000002154 13 6 -0.000009646 0.000011631 0.000001286 14 1 0.000000477 -0.000003835 -0.000003361 15 1 0.000004963 -0.000003025 0.000000634 16 1 0.000001991 -0.000003409 0.000004390 17 8 -0.000008480 0.000002074 0.000006262 18 1 0.000000156 -0.000001616 -0.000005326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039524 RMS 0.000009215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022951 RMS 0.000004661 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.77D-09 DEPred=-1.41D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.01D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00368 0.00549 0.00766 0.01062 Eigenvalues --- 0.05157 0.05222 0.05459 0.05945 0.06107 Eigenvalues --- 0.06138 0.06196 0.06220 0.06299 0.06354 Eigenvalues --- 0.06420 0.12876 0.13352 0.14810 0.14877 Eigenvalues --- 0.15204 0.15991 0.16000 0.16000 0.16002 Eigenvalues --- 0.16123 0.16361 0.16437 0.17261 0.17756 Eigenvalues --- 0.27399 0.33315 0.35795 0.35907 0.36548 Eigenvalues --- 0.37072 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37243 0.37260 0.37362 0.37568 0.38068 Eigenvalues --- 0.44396 0.54658 1.21956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.78266339D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91004 0.46820 0.00000 1.30920 -1.68744 Iteration 1 RMS(Cart)= 0.00042187 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07407 0.00001 -0.00002 -0.00001 -0.00003 2.07404 R2 2.07410 0.00001 -0.00001 0.00000 -0.00002 2.07408 R3 2.87422 -0.00002 0.00005 0.00002 0.00006 2.87429 R4 2.62045 -0.00001 0.00001 0.00000 0.00000 2.62045 R5 2.85782 0.00000 0.00001 0.00001 0.00001 2.85783 R6 2.84639 -0.00002 0.00004 0.00003 0.00007 2.84646 R7 2.85777 0.00000 0.00000 -0.00001 -0.00001 2.85776 R8 2.06078 0.00000 0.00000 -0.00001 -0.00001 2.06077 R9 2.05939 0.00000 0.00000 0.00000 -0.00001 2.05938 R10 2.05542 0.00000 0.00000 0.00000 -0.00001 2.05541 R11 2.06068 0.00001 -0.00001 -0.00001 -0.00002 2.06066 R12 2.05947 0.00000 0.00000 -0.00001 -0.00001 2.05946 R13 2.06066 0.00001 -0.00001 -0.00001 -0.00002 2.06064 R14 2.06076 0.00000 0.00000 0.00000 -0.00001 2.06075 R15 2.05542 0.00000 -0.00001 -0.00001 -0.00001 2.05541 R16 2.05937 0.00000 0.00000 0.00000 -0.00001 2.05937 R17 1.82826 0.00000 0.00000 -0.00002 -0.00002 1.82824 A1 1.91693 0.00000 0.00005 -0.00004 0.00001 1.91694 A2 1.85696 0.00000 -0.00001 0.00002 0.00001 1.85697 A3 1.98534 0.00000 0.00001 0.00003 0.00004 1.98537 A4 1.85688 0.00000 -0.00003 -0.00002 -0.00004 1.85684 A5 1.98529 0.00000 -0.00001 0.00000 -0.00001 1.98528 A6 1.85193 0.00000 -0.00001 0.00001 0.00000 1.85193 A7 1.91323 0.00000 -0.00002 -0.00001 -0.00003 1.91320 A8 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A9 1.91331 0.00000 0.00000 0.00003 0.00003 1.91334 A10 1.91599 0.00000 0.00001 -0.00001 0.00000 1.91599 A11 1.91225 0.00000 0.00001 0.00000 0.00000 1.91225 A12 1.91602 0.00000 0.00001 -0.00001 0.00000 1.91603 A13 1.89649 0.00000 -0.00001 -0.00001 -0.00001 1.89648 A14 1.89133 0.00000 -0.00001 0.00000 -0.00001 1.89133 A15 1.89499 0.00000 -0.00002 0.00001 -0.00001 1.89498 A16 1.92137 0.00000 0.00000 0.00000 -0.00001 1.92137 A17 1.92377 0.00000 0.00002 0.00000 0.00002 1.92379 A18 1.93498 0.00000 0.00001 0.00000 0.00001 1.93499 A19 1.90545 0.00001 -0.00002 0.00000 -0.00002 1.90543 A20 1.89505 0.00000 -0.00001 0.00000 -0.00002 1.89503 A21 1.90540 0.00001 -0.00002 0.00000 -0.00003 1.90538 A22 1.91672 0.00000 0.00001 0.00001 0.00002 1.91674 A23 1.92418 -0.00001 0.00004 0.00000 0.00004 1.92421 A24 1.91670 0.00000 0.00001 0.00000 0.00001 1.91671 A25 1.89648 0.00000 0.00000 0.00000 -0.00001 1.89648 A26 1.89502 0.00000 -0.00001 0.00002 0.00000 1.89502 A27 1.89132 0.00000 -0.00001 0.00000 -0.00001 1.89131 A28 1.92378 0.00000 0.00001 -0.00001 0.00000 1.92379 A29 1.92135 0.00000 0.00000 -0.00001 -0.00001 1.92134 A30 1.93497 0.00000 0.00002 0.00001 0.00002 1.93499 A31 1.92829 0.00000 0.00000 0.00002 0.00002 1.92831 D1 -3.11380 0.00000 0.00000 0.00006 0.00006 -3.11374 D2 -1.02206 0.00000 0.00000 0.00004 0.00004 -1.02202 D3 1.06976 0.00000 0.00001 0.00005 0.00006 1.06981 D4 -1.07043 0.00000 0.00004 0.00001 0.00005 -1.07038 D5 1.02131 0.00000 0.00003 -0.00001 0.00003 1.02134 D6 3.11313 0.00000 0.00004 0.00001 0.00005 3.11317 D7 1.04943 0.00000 0.00001 0.00001 0.00001 1.04944 D8 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D9 -1.05020 0.00000 0.00001 0.00000 0.00001 -1.05019 D10 1.10312 -0.00001 -0.00070 -0.00156 -0.00225 1.10087 D11 -1.10937 0.00000 -0.00077 -0.00152 -0.00229 -1.11166 D12 3.13853 0.00000 -0.00072 -0.00151 -0.00223 3.13631 D13 1.06859 0.00000 0.00019 0.00016 0.00035 1.06894 D14 -3.12704 0.00000 0.00018 0.00015 0.00033 -3.12670 D15 -1.02398 0.00000 0.00018 0.00016 0.00034 -1.02364 D16 -1.00898 0.00000 0.00020 0.00017 0.00037 -1.00861 D17 1.07858 0.00000 0.00019 0.00016 0.00035 1.07893 D18 -3.10154 0.00000 0.00019 0.00017 0.00036 -3.10118 D19 -3.11432 0.00000 0.00019 0.00018 0.00037 -3.11395 D20 -1.02676 0.00000 0.00018 0.00017 0.00035 -1.02641 D21 1.07630 0.00000 0.00018 0.00018 0.00036 1.07666 D22 1.05260 0.00000 0.00019 0.00026 0.00045 1.05305 D23 -3.14127 0.00000 0.00019 0.00027 0.00045 -3.14081 D24 -1.05200 0.00000 0.00018 0.00026 0.00044 -1.05157 D25 -3.14058 0.00000 0.00017 0.00024 0.00041 -3.14017 D26 -1.05126 0.00000 0.00017 0.00025 0.00041 -1.05085 D27 1.03801 0.00000 0.00015 0.00024 0.00040 1.03840 D28 -1.03752 0.00000 0.00018 0.00023 0.00042 -1.03711 D29 1.05180 0.00000 0.00018 0.00024 0.00042 1.05221 D30 3.14106 0.00000 0.00017 0.00023 0.00040 3.14146 D31 -1.06822 0.00000 0.00008 0.00019 0.00027 -1.06795 D32 1.02437 0.00000 0.00008 0.00019 0.00027 1.02465 D33 3.12744 0.00000 0.00009 0.00021 0.00030 3.12774 D34 3.11473 0.00000 0.00009 0.00020 0.00029 3.11503 D35 -1.07586 0.00000 0.00010 0.00019 0.00029 -1.07556 D36 1.02721 0.00000 0.00011 0.00021 0.00032 1.02752 D37 1.00941 0.00000 0.00008 0.00021 0.00029 1.00970 D38 3.10201 0.00000 0.00008 0.00021 0.00029 3.10230 D39 -1.07811 0.00000 0.00009 0.00022 0.00032 -1.07780 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.002531 0.000060 NO RMS Displacement 0.000422 0.000040 NO Predicted change in Energy=-2.222237D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339061 1.335389 -1.261334 2 1 0 -0.756846 0.793791 -2.119654 3 1 0 -0.757567 2.349231 -1.221211 4 7 0 -0.836168 0.616332 -0.016624 5 6 0 -0.332147 1.330291 1.217585 6 1 0 -0.726884 2.346852 1.218260 7 1 0 -0.686764 0.790518 2.095369 8 1 0 0.754945 1.349061 1.187312 9 6 0 -2.342361 0.624438 -0.030758 10 1 0 -2.694924 0.106371 -0.923169 11 1 0 -2.700715 0.110297 0.860840 12 1 0 -2.694917 1.656315 -0.029342 13 6 0 -0.332028 -0.809424 -0.018233 14 1 0 -0.725774 -1.317740 -0.899015 15 1 0 0.755097 -0.792517 -0.048432 16 1 0 -0.687608 -1.300348 0.887391 17 8 0 1.045761 1.300007 -1.198832 18 1 0 1.430808 1.739847 -1.969717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097536 0.000000 3 H 1.097557 1.796271 0.000000 4 N 1.521007 2.111994 2.111906 0.000000 5 C 2.478934 3.406665 2.677115 1.512299 0.000000 6 H 2.705892 3.681652 2.439666 2.128751 1.090510 7 H 3.418368 4.215606 3.665283 2.124424 1.089776 8 H 2.681959 3.678295 3.014799 2.125558 1.087675 9 C 2.456212 2.627931 2.627482 1.506281 2.469322 10 H 2.678606 2.379132 2.978691 2.129990 3.415190 11 H 3.403217 3.623415 3.622649 2.121921 2.688079 12 H 2.677845 2.978165 2.377816 2.129946 2.691431 13 C 2.479027 2.677076 3.406661 1.512263 2.470957 14 H 2.705534 2.439157 3.681235 2.128716 3.412771 15 H 2.682592 3.015345 3.678878 2.125557 2.700224 16 H 3.418423 3.665042 4.215509 2.124376 2.675003 17 O 1.386683 2.086518 2.086472 2.325228 2.781838 18 H 1.948802 2.388165 2.391777 3.196254 3.665330 6 7 8 9 10 6 H 0.000000 7 H 1.786926 0.000000 8 H 1.786718 1.793059 0.000000 9 C 2.671427 2.699815 3.406182 0.000000 10 H 3.671328 3.689490 4.230839 1.090454 0.000000 11 H 3.004319 2.458203 3.685472 1.089819 1.784023 12 H 2.430330 3.049046 3.670994 1.090444 1.789204 13 C 3.412756 2.674503 2.700724 2.469323 2.690886 14 H 4.232267 3.662323 3.695553 2.671942 2.430273 15 H 3.695458 3.029990 2.472533 3.406218 3.670941 16 H 3.662387 2.414732 3.031547 2.699260 3.047343 17 O 3.174979 3.756725 2.404301 3.646939 3.936176 18 H 3.897087 4.680840 3.252128 4.386400 4.559076 11 12 13 14 15 11 H 0.000000 12 H 1.783992 0.000000 13 C 2.688743 3.415148 0.000000 14 H 3.006123 3.671356 1.090503 0.000000 15 H 3.685714 4.230808 1.087676 1.786709 0.000000 16 H 2.458298 3.689382 1.089770 1.786898 1.793057 17 O 4.437764 3.935395 2.782412 3.175031 2.405527 18 H 5.266590 4.560004 3.662603 3.891797 3.249737 16 17 18 16 H 0.000000 17 O 3.757491 0.000000 18 H 4.679053 0.967463 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733180 2.7356912 2.7258026 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0209569938 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000045 0.000164 0.000032 Rot= 1.000000 -0.000024 0.000010 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218424 A.U. after 7 cycles NFock= 7 Conv=0.83D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007539 -0.000030488 0.000046110 2 1 -0.000004614 -0.000002864 -0.000018637 3 1 -0.000005673 0.000017433 -0.000004020 4 7 -0.000013458 0.000011073 -0.000022627 5 6 -0.000016625 -0.000008558 -0.000015064 6 1 0.000003267 0.000010125 -0.000000387 7 1 -0.000000119 -0.000001764 0.000007960 8 1 0.000007863 0.000000729 0.000005306 9 6 0.000065854 -0.000003916 0.000007339 10 1 -0.000011237 -0.000001833 -0.000013878 11 1 -0.000004508 -0.000005209 0.000004497 12 1 -0.000011293 0.000012152 -0.000002449 13 6 -0.000014730 0.000017809 0.000000625 14 1 -0.000000274 -0.000006078 -0.000005957 15 1 0.000008515 -0.000003433 0.000000616 16 1 0.000003541 -0.000005289 0.000007742 17 8 -0.000015661 -0.000000813 0.000016145 18 1 0.000001615 0.000000926 -0.000013321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065854 RMS 0.000014945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038881 RMS 0.000007856 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.33D-09 DEPred=-2.22D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.34D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00367 0.00548 0.00766 0.01054 Eigenvalues --- 0.05157 0.05225 0.05458 0.05911 0.06107 Eigenvalues --- 0.06135 0.06196 0.06220 0.06294 0.06354 Eigenvalues --- 0.06433 0.12797 0.13352 0.14788 0.14877 Eigenvalues --- 0.15035 0.15995 0.16000 0.16000 0.16006 Eigenvalues --- 0.16127 0.16335 0.16385 0.16943 0.17458 Eigenvalues --- 0.27415 0.33504 0.35795 0.35982 0.36531 Eigenvalues --- 0.37074 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.37260 0.37363 0.37569 0.38095 Eigenvalues --- 0.44135 0.53733 0.99951 Eigenvalue 1 is 7.75D-05 Eigenvector: D11 D10 D12 D23 D22 1 0.53548 0.52667 0.52059 -0.09854 -0.09836 D24 D29 D28 D26 D25 1 -0.09546 -0.09064 -0.09046 -0.08878 -0.08860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.50159231D-09. DidBck=T Rises=F RFO-DIIS coefs: -1.55383 4.99876 0.00000 -2.44493 0.00000 Iteration 1 RMS(Cart)= 0.00037034 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07404 0.00002 0.00001 -0.00003 -0.00002 2.07402 R2 2.07408 0.00002 0.00000 0.00000 -0.00001 2.07408 R3 2.87429 -0.00003 -0.00001 0.00004 0.00004 2.87432 R4 2.62045 -0.00001 0.00000 0.00001 0.00001 2.62046 R5 2.85783 0.00000 -0.00001 0.00002 0.00001 2.85784 R6 2.84646 -0.00004 -0.00002 0.00007 0.00005 2.84650 R7 2.85776 0.00000 0.00001 -0.00002 -0.00001 2.85775 R8 2.06077 0.00001 0.00000 0.00000 0.00000 2.06076 R9 2.05938 0.00001 0.00000 0.00000 0.00000 2.05938 R10 2.05541 0.00001 0.00000 0.00001 0.00000 2.05541 R11 2.06066 0.00002 0.00000 -0.00002 -0.00001 2.06065 R12 2.05946 0.00001 0.00000 -0.00001 0.00000 2.05946 R13 2.06064 0.00002 0.00000 -0.00001 -0.00001 2.06063 R14 2.06075 0.00001 0.00000 0.00000 0.00000 2.06075 R15 2.05541 0.00001 0.00000 0.00000 0.00000 2.05541 R16 2.05937 0.00001 0.00000 0.00000 0.00000 2.05937 R17 1.82824 0.00001 0.00002 -0.00003 -0.00002 1.82822 A1 1.91694 0.00000 0.00004 -0.00005 -0.00001 1.91693 A2 1.85697 0.00001 -0.00002 0.00004 0.00002 1.85699 A3 1.98537 0.00000 -0.00003 0.00007 0.00004 1.98541 A4 1.85684 0.00001 0.00001 -0.00004 -0.00003 1.85680 A5 1.98528 0.00000 0.00000 -0.00001 -0.00001 1.98527 A6 1.85193 0.00000 -0.00001 0.00000 -0.00001 1.85192 A7 1.91320 0.00000 0.00001 -0.00003 -0.00003 1.91317 A8 1.89292 0.00000 0.00000 -0.00001 -0.00001 1.89292 A9 1.91334 0.00000 -0.00003 0.00006 0.00003 1.91337 A10 1.91599 0.00000 0.00001 -0.00001 0.00000 1.91599 A11 1.91225 0.00000 -0.00001 0.00001 0.00001 1.91226 A12 1.91603 0.00000 0.00001 -0.00001 0.00000 1.91602 A13 1.89648 0.00000 0.00000 0.00000 -0.00001 1.89647 A14 1.89133 0.00000 -0.00001 0.00001 0.00000 1.89133 A15 1.89498 0.00000 -0.00002 0.00003 0.00001 1.89499 A16 1.92137 0.00000 0.00001 -0.00002 -0.00001 1.92136 A17 1.92379 -0.00001 0.00001 -0.00001 0.00000 1.92380 A18 1.93499 -0.00001 0.00001 -0.00001 0.00000 1.93499 A19 1.90543 0.00001 -0.00001 0.00000 -0.00001 1.90542 A20 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A21 1.90538 0.00001 0.00000 0.00000 -0.00001 1.90537 A22 1.91674 0.00000 0.00000 0.00001 0.00001 1.91675 A23 1.92421 -0.00001 0.00001 0.00000 0.00001 1.92423 A24 1.91671 0.00000 0.00001 -0.00001 0.00000 1.91671 A25 1.89648 0.00000 -0.00001 0.00001 0.00000 1.89648 A26 1.89502 0.00000 -0.00002 0.00004 0.00001 1.89503 A27 1.89131 0.00001 0.00000 0.00000 0.00000 1.89131 A28 1.92379 0.00000 0.00002 -0.00002 -0.00001 1.92378 A29 1.92134 0.00000 0.00001 -0.00003 -0.00002 1.92132 A30 1.93499 -0.00001 0.00000 0.00001 0.00001 1.93500 A31 1.92831 -0.00001 0.00000 0.00000 0.00000 1.92831 D1 -3.11374 0.00000 -0.00006 0.00010 0.00004 -3.11370 D2 -1.02202 0.00000 -0.00004 0.00006 0.00002 -1.02201 D3 1.06981 0.00000 -0.00005 0.00007 0.00003 1.06984 D4 -1.07038 0.00000 -0.00002 0.00004 0.00002 -1.07036 D5 1.02134 0.00000 0.00000 -0.00001 0.00000 1.02133 D6 3.11317 0.00000 0.00000 0.00001 0.00001 3.11318 D7 1.04944 0.00000 -0.00002 0.00001 -0.00001 1.04943 D8 3.14116 0.00000 0.00001 -0.00004 -0.00003 3.14112 D9 -1.05019 0.00000 0.00000 -0.00002 -0.00002 -1.05021 D10 1.10087 -0.00001 0.00135 -0.00345 -0.00210 1.09877 D11 -1.11166 0.00000 0.00132 -0.00343 -0.00211 -1.11377 D12 3.13631 0.00000 0.00131 -0.00337 -0.00206 3.13424 D13 1.06894 0.00000 -0.00016 0.00042 0.00026 1.06920 D14 -3.12670 0.00000 -0.00015 0.00040 0.00025 -3.12645 D15 -1.02364 0.00000 -0.00016 0.00041 0.00026 -1.02338 D16 -1.00861 0.00000 -0.00018 0.00046 0.00029 -1.00832 D17 1.07893 0.00000 -0.00017 0.00045 0.00027 1.07921 D18 -3.10118 0.00000 -0.00018 0.00046 0.00028 -3.10090 D19 -3.11395 0.00000 -0.00019 0.00047 0.00029 -3.11366 D20 -1.02641 0.00000 -0.00018 0.00046 0.00027 -1.02613 D21 1.07666 0.00000 -0.00019 0.00047 0.00028 1.07694 D22 1.05305 0.00000 -0.00024 0.00060 0.00036 1.05341 D23 -3.14081 0.00000 -0.00025 0.00061 0.00037 -3.14045 D24 -1.05157 0.00000 -0.00024 0.00060 0.00036 -1.05121 D25 -3.14017 0.00000 -0.00022 0.00055 0.00033 -3.13984 D26 -1.05085 0.00000 -0.00023 0.00056 0.00033 -1.05052 D27 1.03840 0.00000 -0.00022 0.00054 0.00032 1.03872 D28 -1.03711 0.00000 -0.00022 0.00055 0.00033 -1.03678 D29 1.05221 0.00000 -0.00022 0.00056 0.00033 1.05255 D30 3.14146 0.00000 -0.00022 0.00054 0.00032 -3.14140 D31 -1.06795 0.00000 -0.00017 0.00040 0.00022 -1.06773 D32 1.02465 0.00000 -0.00017 0.00039 0.00022 1.02487 D33 3.12774 0.00000 -0.00018 0.00043 0.00024 3.12798 D34 3.11503 0.00000 -0.00017 0.00040 0.00023 3.11526 D35 -1.07556 0.00000 -0.00016 0.00039 0.00023 -1.07533 D36 1.02752 0.00000 -0.00018 0.00043 0.00025 1.02778 D37 1.00970 0.00000 -0.00018 0.00041 0.00023 1.00994 D38 3.10230 0.00000 -0.00018 0.00041 0.00023 3.10253 D39 -1.07780 0.00000 -0.00019 0.00044 0.00025 -1.07754 Item Value Threshold Converged? Maximum Force 0.000039 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.002309 0.000060 NO RMS Displacement 0.000370 0.000040 NO Predicted change in Energy=-4.990529D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339051 1.335606 -1.261228 2 1 0 -0.756792 0.794108 -2.119617 3 1 0 -0.757621 2.349412 -1.220977 4 7 0 -0.836160 0.616384 -0.016590 5 6 0 -0.332206 1.330282 1.217689 6 1 0 -0.727228 2.346730 1.218569 7 1 0 -0.686590 0.790272 2.095421 8 1 0 0.754879 1.349359 1.187317 9 6 0 -2.342377 0.624427 -0.030764 10 1 0 -2.694887 0.106120 -0.923048 11 1 0 -2.700729 0.110504 0.860958 12 1 0 -2.694962 1.656288 -0.029615 13 6 0 -0.331962 -0.809346 -0.018292 14 1 0 -0.725470 -1.317544 -0.899247 15 1 0 0.755168 -0.792404 -0.048219 16 1 0 -0.687763 -1.300425 0.887161 17 8 0 1.045776 1.300314 -1.198669 18 1 0 1.430822 1.738625 -1.970413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097525 0.000000 3 H 1.097554 1.796253 0.000000 4 N 1.521026 2.112015 2.111896 0.000000 5 C 2.478932 3.406665 2.677069 1.512304 0.000000 6 H 2.706002 3.681711 2.439737 2.128751 1.090509 7 H 3.418371 4.215625 3.665305 2.124429 1.089776 8 H 2.681836 3.678215 3.014572 2.125570 1.087676 9 C 2.456243 2.627961 2.627476 1.506305 2.469343 10 H 2.678799 2.379352 2.978946 2.130001 3.415200 11 H 3.403244 3.623539 3.622545 2.121939 2.687939 12 H 2.677690 2.977913 2.377615 2.129957 2.691592 13 C 2.479064 2.677147 3.406668 1.512258 2.470962 14 H 2.705468 2.439131 3.681183 2.128711 3.412778 15 H 2.682747 3.015582 3.678981 2.125561 2.700130 16 H 3.418455 3.665044 4.215500 2.124369 2.675123 17 O 1.386688 2.086539 2.086467 2.325242 2.781819 18 H 1.948799 2.387474 2.392488 3.196256 3.665925 6 7 8 9 10 6 H 0.000000 7 H 1.786920 0.000000 8 H 1.786720 1.793060 0.000000 9 C 2.671304 2.699963 3.406206 0.000000 10 H 3.671313 3.689509 4.230859 1.090448 0.000000 11 H 3.003880 2.458198 3.685444 1.089817 1.784021 12 H 2.430360 3.049479 3.671040 1.090438 1.789202 13 C 3.412752 2.674382 2.700874 2.469338 2.690739 14 H 4.232263 3.662299 3.695612 2.672060 2.430225 15 H 3.695458 3.029640 2.472589 3.406244 3.670907 16 H 3.662394 2.414726 3.031940 2.699146 3.046929 17 O 3.175148 3.756629 2.404153 3.646972 3.936322 18 H 3.898278 4.681219 3.252643 4.386422 4.558895 11 12 13 14 15 11 H 0.000000 12 H 1.783984 0.000000 13 C 2.688915 3.415150 0.000000 14 H 3.006541 3.671354 1.090503 0.000000 15 H 3.685793 4.230820 1.087674 1.786704 0.000000 16 H 2.458341 3.689374 1.089770 1.786888 1.793062 17 O 4.437793 3.935293 2.782466 3.174924 2.405713 18 H 5.266607 4.560216 3.662013 3.890650 3.249222 16 17 18 16 H 0.000000 17 O 3.757617 0.000000 18 H 4.678670 0.967453 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5732848 2.7356570 2.7257636 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0196814672 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000047 0.000158 0.000033 Rot= 1.000000 -0.000023 0.000010 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393218431 A.U. after 7 cycles NFock= 7 Conv=0.75D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009600 -0.000037437 0.000056433 2 1 -0.000004070 -0.000005506 -0.000022456 3 1 -0.000005541 0.000022111 -0.000002675 4 7 -0.000020192 0.000013593 -0.000027942 5 6 -0.000019528 -0.000008157 -0.000015399 6 1 0.000004360 0.000011166 -0.000001192 7 1 -0.000000070 -0.000002062 0.000007945 8 1 0.000008197 -0.000000554 0.000005068 9 6 0.000080151 -0.000004926 0.000009425 10 1 -0.000012579 -0.000002625 -0.000017495 11 1 -0.000004412 -0.000006816 0.000005448 12 1 -0.000012588 0.000015503 -0.000002175 13 6 -0.000016994 0.000017973 0.000000130 14 1 -0.000000762 -0.000006297 -0.000006399 15 1 0.000009032 -0.000002100 0.000000699 16 1 0.000004963 -0.000004965 0.000008573 17 8 -0.000025003 -0.000002558 0.000023525 18 1 0.000005434 0.000003656 -0.000021512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080151 RMS 0.000018369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050635 RMS 0.000009798 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.65D-09 DEPred=-4.99D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.92D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00038 0.00291 0.00375 0.00611 0.00766 Eigenvalues --- 0.04298 0.05157 0.05343 0.05478 0.06106 Eigenvalues --- 0.06123 0.06195 0.06215 0.06249 0.06311 Eigenvalues --- 0.06356 0.10606 0.13005 0.13351 0.14841 Eigenvalues --- 0.14875 0.15686 0.15938 0.15997 0.16000 Eigenvalues --- 0.16000 0.16103 0.16328 0.16558 0.17332 Eigenvalues --- 0.26919 0.32795 0.34936 0.35795 0.36382 Eigenvalues --- 0.36547 0.37177 0.37222 0.37229 0.37230 Eigenvalues --- 0.37230 0.37253 0.37354 0.37562 0.37872 Eigenvalues --- 0.38249 0.46474 0.54455 Use linear search instead of GDIIS. RFO step: Lambda=-3.77746026D-04 EMin=-3.77629797D-04 I= 1 Eig= -3.78D-04 Dot1= 3.97D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.97D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.16D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02937423 RMS(Int)= 0.02708010 Iteration 2 RMS(Cart)= 0.02360877 RMS(Int)= 0.00170232 Iteration 3 RMS(Cart)= 0.00168237 RMS(Int)= 0.00000446 Iteration 4 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000292 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07402 0.00002 0.00000 -0.00022 -0.00022 2.07381 R2 2.07408 0.00002 0.00000 0.00209 0.00209 2.07617 R3 2.87432 -0.00004 0.00000 -0.00199 -0.00199 2.87233 R4 2.62046 -0.00002 0.00000 -0.00087 -0.00087 2.61959 R5 2.85784 -0.00001 0.00000 0.00094 0.00094 2.85878 R6 2.84650 -0.00005 0.00000 -0.00120 -0.00120 2.84530 R7 2.85775 -0.00001 0.00000 -0.00249 -0.00249 2.85526 R8 2.06076 0.00001 0.00000 0.00033 0.00033 2.06110 R9 2.05938 0.00001 0.00000 0.00033 0.00033 2.05971 R10 2.05541 0.00001 0.00000 0.00063 0.00063 2.05604 R11 2.06065 0.00002 0.00000 0.00074 0.00074 2.06139 R12 2.05946 0.00001 0.00000 0.00033 0.00033 2.05978 R13 2.06063 0.00002 0.00000 0.00066 0.00066 2.06129 R14 2.06075 0.00001 0.00000 0.00059 0.00059 2.06134 R15 2.05541 0.00001 0.00000 0.00009 0.00009 2.05550 R16 2.05937 0.00001 0.00000 0.00031 0.00031 2.05967 R17 1.82822 0.00002 0.00000 0.00046 0.00046 1.82868 A1 1.91693 0.00000 0.00000 -0.00125 -0.00124 1.91569 A2 1.85699 0.00001 0.00000 0.00482 0.00482 1.86181 A3 1.98541 0.00000 0.00000 0.00317 0.00316 1.98857 A4 1.85680 0.00001 0.00000 -0.00325 -0.00325 1.85355 A5 1.98527 0.00000 0.00000 -0.00399 -0.00400 1.98128 A6 1.85192 0.00000 0.00000 0.00078 0.00077 1.85269 A7 1.91317 0.00000 0.00000 -0.00424 -0.00425 1.90893 A8 1.89292 0.00000 0.00000 0.00058 0.00057 1.89349 A9 1.91337 0.00000 0.00000 0.00379 0.00378 1.91715 A10 1.91599 0.00000 0.00000 -0.00095 -0.00095 1.91503 A11 1.91226 0.00000 0.00000 0.00024 0.00025 1.91251 A12 1.91602 0.00000 0.00000 0.00059 0.00059 1.91661 A13 1.89647 0.00000 0.00000 0.00038 0.00038 1.89685 A14 1.89133 0.00000 0.00000 0.00003 0.00003 1.89136 A15 1.89499 0.00000 0.00000 0.00029 0.00029 1.89528 A16 1.92136 0.00000 0.00000 0.00111 0.00111 1.92247 A17 1.92380 -0.00001 0.00000 -0.00098 -0.00098 1.92282 A18 1.93499 -0.00001 0.00000 -0.00081 -0.00081 1.93418 A19 1.90542 0.00001 0.00000 0.00006 0.00006 1.90548 A20 1.89503 0.00000 0.00000 -0.00031 -0.00031 1.89472 A21 1.90537 0.00001 0.00000 0.00017 0.00017 1.90554 A22 1.91675 0.00000 0.00000 0.00059 0.00059 1.91734 A23 1.92423 -0.00001 0.00000 -0.00046 -0.00046 1.92376 A24 1.91671 0.00000 0.00000 -0.00005 -0.00005 1.91666 A25 1.89648 0.00000 0.00000 0.00115 0.00115 1.89763 A26 1.89503 0.00000 0.00000 -0.00109 -0.00109 1.89394 A27 1.89131 0.00001 0.00000 0.00078 0.00078 1.89208 A28 1.92378 0.00000 0.00000 -0.00006 -0.00006 1.92373 A29 1.92132 0.00000 0.00000 -0.00068 -0.00069 1.92064 A30 1.93500 -0.00001 0.00000 -0.00006 -0.00006 1.93494 A31 1.92831 -0.00001 0.00000 0.00108 0.00108 1.92939 D1 -3.11370 0.00000 0.00000 -0.00870 -0.00870 -3.12240 D2 -1.02201 0.00000 0.00000 -0.01201 -0.01201 -1.03402 D3 1.06984 0.00000 0.00000 -0.00872 -0.00871 1.06113 D4 -1.07036 0.00000 0.00000 -0.00938 -0.00938 -1.07974 D5 1.02133 0.00000 0.00000 -0.01269 -0.01269 1.00864 D6 3.11318 0.00000 0.00000 -0.00939 -0.00939 3.10379 D7 1.04943 0.00000 0.00000 -0.01531 -0.01531 1.03412 D8 3.14112 0.00000 0.00000 -0.01861 -0.01862 3.12251 D9 -1.05021 0.00000 0.00000 -0.01532 -0.01532 -1.06553 D10 1.09877 -0.00001 0.00000 -0.34617 -0.34617 0.75259 D11 -1.11377 0.00000 0.00000 -0.34370 -0.34370 -1.45747 D12 3.13424 0.00000 0.00000 -0.33806 -0.33806 2.79618 D13 1.06920 0.00000 0.00000 0.00719 0.00719 1.07640 D14 -3.12645 0.00000 0.00000 0.00876 0.00876 -3.11769 D15 -1.02338 0.00000 0.00000 0.00798 0.00798 -1.01540 D16 -1.00832 0.00000 0.00000 0.00965 0.00965 -0.99867 D17 1.07921 0.00000 0.00000 0.01122 0.01122 1.09043 D18 -3.10090 0.00000 0.00000 0.01044 0.01043 -3.09047 D19 -3.11366 0.00000 0.00000 0.00936 0.00936 -3.10430 D20 -1.02613 0.00000 0.00000 0.01093 0.01094 -1.01520 D21 1.07694 0.00000 0.00000 0.01015 0.01015 1.08709 D22 1.05341 0.00000 0.00000 0.02433 0.02433 1.07774 D23 -3.14045 0.00000 0.00000 0.02489 0.02489 -3.11555 D24 -1.05121 0.00000 0.00000 0.02475 0.02475 -1.02646 D25 -3.13984 0.00000 0.00000 0.01895 0.01895 -3.12089 D26 -1.05052 0.00000 0.00000 0.01952 0.01952 -1.03100 D27 1.03872 0.00000 0.00000 0.01938 0.01938 1.05810 D28 -1.03678 0.00000 0.00000 0.01903 0.01903 -1.01775 D29 1.05255 0.00000 0.00000 0.01959 0.01960 1.07214 D30 -3.14140 0.00000 0.00000 0.01945 0.01945 -3.12195 D31 -1.06773 0.00000 0.00000 0.00993 0.00993 -1.05779 D32 1.02487 0.00000 0.00000 0.00990 0.00990 1.03477 D33 3.12798 0.00000 0.00000 0.00965 0.00965 3.13762 D34 3.11526 0.00000 0.00000 0.01265 0.01265 3.12791 D35 -1.07533 0.00000 0.00000 0.01262 0.01262 -1.06271 D36 1.02778 0.00000 0.00000 0.01237 0.01237 1.04014 D37 1.00994 0.00000 0.00000 0.01330 0.01331 1.02324 D38 3.10253 0.00000 0.00000 0.01327 0.01327 3.11581 D39 -1.07754 0.00000 0.00000 0.01302 0.01302 -1.06453 Item Value Threshold Converged? Maximum Force 0.000051 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.388759 0.000060 NO RMS Displacement 0.051159 0.000040 NO Predicted change in Energy=-7.193884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342558 1.367507 -1.245628 2 1 0 -0.741567 0.832543 -2.116786 3 1 0 -0.781863 2.373193 -1.194072 4 7 0 -0.836295 0.625437 -0.014421 5 6 0 -0.341285 1.330974 1.228862 6 1 0 -0.752778 2.340935 1.244655 7 1 0 -0.683559 0.772436 2.099998 8 1 0 0.745574 1.369178 1.196530 9 6 0 -2.341867 0.621554 -0.031062 10 1 0 -2.689017 0.092689 -0.919724 11 1 0 -2.697413 0.112880 0.864995 12 1 0 -2.702801 1.650859 -0.039777 13 6 0 -0.320272 -0.794568 -0.030122 14 1 0 -0.696399 -1.293999 -0.923974 15 1 0 0.767005 -0.766827 -0.044327 16 1 0 -0.683981 -1.302841 0.862808 17 8 0 1.041535 1.363860 -1.168831 18 1 0 1.430391 1.532903 -2.038689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097411 0.000000 3 H 1.098659 1.796282 0.000000 4 N 1.519972 2.114665 2.109311 0.000000 5 C 2.474760 3.406174 2.674125 1.512802 0.000000 6 H 2.705061 3.684381 2.439115 2.129596 1.090686 7 H 3.415202 4.217612 3.663740 2.125018 1.089951 8 H 2.673606 3.671189 3.009334 2.126467 1.088011 9 C 2.455372 2.637371 2.618100 1.505669 2.468404 10 H 2.690212 2.402687 2.985499 2.129782 3.414911 11 H 3.402082 3.637894 3.608061 2.121284 2.677218 12 H 2.665542 2.971540 2.354605 2.129784 2.699728 13 C 2.480427 2.679392 3.406252 1.510940 2.470509 14 H 2.704122 2.438651 3.678118 2.128636 3.413399 15 H 2.688798 3.021400 3.685191 2.123644 2.692599 16 H 3.419478 3.666219 4.213498 2.123908 2.681123 17 O 1.386227 2.088150 2.084268 2.324689 2.768069 18 H 1.949269 2.283419 2.512675 3.171597 3.722433 6 7 8 9 10 6 H 0.000000 7 H 1.787901 0.000000 8 H 1.786529 1.792980 0.000000 9 C 2.666258 2.704472 3.405615 0.000000 10 H 3.672624 3.688175 4.231355 1.090839 0.000000 11 H 2.981606 2.452724 3.679995 1.089991 1.784853 12 H 2.434864 3.070440 3.674111 1.090788 1.789523 13 C 3.412256 2.669249 2.706011 2.468248 2.681337 14 H 4.233069 3.662611 3.697070 2.678469 2.427642 15 H 3.691801 3.011909 2.470364 3.404829 3.667312 16 H 3.664375 2.416074 3.048718 2.692747 3.024086 17 O 3.162144 3.743123 2.383810 3.645949 3.949044 18 H 4.024860 4.709122 3.310955 4.369331 4.505088 11 12 13 14 15 11 H 0.000000 12 H 1.784383 0.000000 13 C 2.697313 3.414184 0.000000 14 H 3.030474 3.671463 1.090813 0.000000 15 H 3.688217 4.229040 1.087724 1.786964 0.000000 16 H 2.461337 3.689802 1.089931 1.786847 1.793200 17 O 4.436342 3.921376 2.794635 3.185056 2.424809 18 H 5.242768 4.592694 3.537836 3.709070 3.115497 16 17 18 16 H 0.000000 17 O 3.770445 0.000000 18 H 4.575008 0.967697 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5741302 2.7381770 2.7306119 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.1203681949 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.008205 0.031115 0.002645 Rot= 0.999983 -0.004047 0.001450 -0.003827 Ang= -0.66 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393291191 A.U. after 14 cycles NFock= 14 Conv=0.68D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508711 0.000244441 -0.000764524 2 1 0.000259776 0.000278153 0.000419082 3 1 0.000473209 -0.000495199 0.000118972 4 7 -0.001344364 -0.000621268 0.000962230 5 6 0.000152527 0.000020234 0.000146267 6 1 0.000002893 -0.000142011 -0.000036206 7 1 -0.000016322 0.000100477 -0.000082299 8 1 -0.000114124 -0.000060183 0.000053664 9 6 -0.000342012 -0.000043218 0.000037759 10 1 0.000024914 0.000116162 0.000164570 11 1 -0.000125495 0.000026649 -0.000166259 12 1 0.000044040 -0.000210774 0.000073722 13 6 0.000147222 -0.000076353 -0.000004823 14 1 -0.000108465 0.000062964 0.000160124 15 1 -0.000061648 -0.000007157 0.000054400 16 1 0.000112828 0.000026912 -0.000086802 17 8 0.000413994 0.001136115 -0.001588872 18 1 -0.000027683 -0.000355943 0.000538994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588872 RMS 0.000423563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151411 RMS 0.000373906 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00050 0.00288 0.00368 0.00603 0.00766 Eigenvalues --- 0.04202 0.05148 0.05328 0.05443 0.06091 Eigenvalues --- 0.06123 0.06195 0.06215 0.06245 0.06306 Eigenvalues --- 0.06348 0.10567 0.13001 0.13334 0.14825 Eigenvalues --- 0.14885 0.15676 0.15908 0.15997 0.15999 Eigenvalues --- 0.16000 0.16101 0.16328 0.16558 0.17325 Eigenvalues --- 0.25674 0.29625 0.32797 0.35741 0.35795 Eigenvalues --- 0.36395 0.37169 0.37218 0.37229 0.37230 Eigenvalues --- 0.37230 0.37250 0.37294 0.37356 0.37598 Eigenvalues --- 0.38242 0.45358 0.53861 RFO step: Lambda=-6.60009758D-04 EMin=-5.03929035D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02598714 RMS(Int)= 0.07008383 Iteration 2 RMS(Cart)= 0.03260207 RMS(Int)= 0.03305946 Iteration 3 RMS(Cart)= 0.02930778 RMS(Int)= 0.00256767 Iteration 4 RMS(Cart)= 0.00251275 RMS(Int)= 0.00003654 Iteration 5 RMS(Cart)= 0.00001252 RMS(Int)= 0.00003570 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07381 -0.00056 0.00000 -0.00538 -0.00538 2.06843 R2 2.07617 -0.00064 0.00000 -0.00232 -0.00232 2.07384 R3 2.87233 0.00196 0.00000 0.01521 0.01521 2.88754 R4 2.61959 0.00032 0.00000 -0.00332 -0.00332 2.61627 R5 2.85878 0.00004 0.00000 0.00185 0.00185 2.86064 R6 2.84530 0.00040 0.00000 -0.00063 -0.00063 2.84467 R7 2.85526 0.00002 0.00000 -0.00382 -0.00382 2.85144 R8 2.06110 -0.00013 0.00000 -0.00138 -0.00138 2.05972 R9 2.05971 -0.00011 0.00000 -0.00156 -0.00156 2.05815 R10 2.05604 -0.00012 0.00000 -0.00024 -0.00024 2.05581 R11 2.06139 -0.00020 0.00000 -0.00020 -0.00020 2.06119 R12 2.05978 -0.00011 0.00000 -0.00065 -0.00065 2.05914 R13 2.06129 -0.00021 0.00000 -0.00046 -0.00046 2.06083 R14 2.06134 -0.00012 0.00000 -0.00083 -0.00083 2.06051 R15 2.05550 -0.00006 0.00000 -0.00069 -0.00069 2.05481 R16 2.05967 -0.00012 0.00000 -0.00170 -0.00170 2.05797 R17 1.82868 -0.00056 0.00000 -0.00055 -0.00055 1.82813 A1 1.91569 0.00027 0.00000 0.00563 0.00560 1.92129 A2 1.86181 -0.00057 0.00000 0.00087 0.00076 1.86256 A3 1.98857 -0.00057 0.00000 0.00047 0.00028 1.98885 A4 1.85355 -0.00047 0.00000 -0.01226 -0.01215 1.84140 A5 1.98128 -0.00073 0.00000 -0.02001 -0.01992 1.96135 A6 1.85269 0.00215 0.00000 0.02636 0.02634 1.87903 A7 1.90893 0.00004 0.00000 -0.01052 -0.01053 1.89840 A8 1.89349 0.00003 0.00000 0.00353 0.00352 1.89701 A9 1.91715 -0.00002 0.00000 0.00103 0.00099 1.91814 A10 1.91503 -0.00002 0.00000 0.00263 0.00264 1.91768 A11 1.91251 -0.00005 0.00000 -0.00204 -0.00206 1.91045 A12 1.91661 0.00001 0.00000 0.00536 0.00535 1.92196 A13 1.89685 -0.00009 0.00000 -0.00061 -0.00062 1.89624 A14 1.89136 0.00001 0.00000 0.00020 0.00020 1.89156 A15 1.89528 0.00005 0.00000 -0.00234 -0.00234 1.89294 A16 1.92247 0.00000 0.00000 0.00213 0.00213 1.92460 A17 1.92282 0.00005 0.00000 0.00150 0.00149 1.92431 A18 1.93418 -0.00002 0.00000 -0.00096 -0.00097 1.93321 A19 1.90548 0.00002 0.00000 -0.00016 -0.00016 1.90533 A20 1.89472 0.00024 0.00000 0.00106 0.00106 1.89578 A21 1.90554 0.00000 0.00000 -0.00028 -0.00028 1.90526 A22 1.91734 -0.00012 0.00000 -0.00025 -0.00025 1.91709 A23 1.92376 -0.00002 0.00000 0.00035 0.00035 1.92411 A24 1.91666 -0.00011 0.00000 -0.00071 -0.00071 1.91595 A25 1.89763 -0.00010 0.00000 0.00085 0.00085 1.89848 A26 1.89394 0.00002 0.00000 -0.00515 -0.00515 1.88879 A27 1.89208 0.00007 0.00000 0.00233 0.00233 1.89441 A28 1.92373 0.00009 0.00000 0.00472 0.00472 1.92844 A29 1.92064 -0.00002 0.00000 -0.00111 -0.00112 1.91952 A30 1.93494 -0.00006 0.00000 -0.00168 -0.00169 1.93326 A31 1.92939 0.00039 0.00000 0.00868 0.00868 1.93808 D1 -3.12240 0.00011 0.00000 -0.01580 -0.01576 -3.13816 D2 -1.03402 0.00013 0.00000 -0.01667 -0.01663 -1.05065 D3 1.06113 0.00015 0.00000 -0.00737 -0.00733 1.05380 D4 -1.07974 -0.00008 0.00000 -0.01486 -0.01484 -1.09458 D5 1.00864 -0.00007 0.00000 -0.01573 -0.01571 0.99293 D6 3.10379 -0.00004 0.00000 -0.00643 -0.00641 3.09738 D7 1.03412 -0.00007 0.00000 -0.03084 -0.03090 1.00322 D8 3.12251 -0.00005 0.00000 -0.03171 -0.03178 3.09073 D9 -1.06553 -0.00003 0.00000 -0.02241 -0.02248 -1.08801 D10 0.75259 -0.00052 0.00000 -0.58443 -0.58444 0.16815 D11 -1.45747 0.00024 0.00000 -0.57517 -0.57526 -2.03273 D12 2.79618 -0.00014 0.00000 -0.56606 -0.56596 2.23022 D13 1.07640 0.00003 0.00000 0.00919 0.00918 1.08558 D14 -3.11769 -0.00002 0.00000 0.01152 0.01151 -3.10618 D15 -1.01540 -0.00001 0.00000 0.00911 0.00910 -1.00630 D16 -0.99867 -0.00002 0.00000 0.00966 0.00966 -0.98901 D17 1.09043 -0.00007 0.00000 0.01199 0.01199 1.10241 D18 -3.09047 -0.00005 0.00000 0.00958 0.00958 -3.08089 D19 -3.10430 0.00000 0.00000 0.00268 0.00269 -3.10161 D20 -1.01520 -0.00005 0.00000 0.00501 0.00502 -1.01018 D21 1.08709 -0.00003 0.00000 0.00260 0.00261 1.08970 D22 1.07774 -0.00006 0.00000 0.01967 0.01967 1.09741 D23 -3.11555 -0.00005 0.00000 0.01990 0.01991 -3.09565 D24 -1.02646 -0.00004 0.00000 0.01951 0.01951 -1.00695 D25 -3.12089 0.00000 0.00000 0.01056 0.01056 -3.11033 D26 -1.03100 0.00001 0.00000 0.01080 0.01079 -1.02020 D27 1.05810 0.00002 0.00000 0.01040 0.01040 1.06850 D28 -1.01775 -0.00006 0.00000 0.01308 0.01308 -1.00467 D29 1.07214 -0.00006 0.00000 0.01331 0.01331 1.08545 D30 -3.12195 -0.00004 0.00000 0.01291 0.01291 -3.10903 D31 -1.05779 -0.00007 0.00000 -0.01494 -0.01495 -1.07274 D32 1.03477 -0.00001 0.00000 -0.01177 -0.01178 1.02299 D33 3.13762 -0.00003 0.00000 -0.01544 -0.01545 3.12217 D34 3.12791 -0.00009 0.00000 -0.00135 -0.00135 3.12656 D35 -1.06271 -0.00003 0.00000 0.00182 0.00182 -1.06089 D36 1.04014 -0.00004 0.00000 -0.00185 -0.00185 1.03829 D37 1.02324 -0.00004 0.00000 -0.00668 -0.00668 1.01657 D38 3.11581 0.00002 0.00000 -0.00351 -0.00350 3.11230 D39 -1.06453 0.00000 0.00000 -0.00718 -0.00718 -1.07170 Item Value Threshold Converged? Maximum Force 0.002151 0.000015 NO RMS Force 0.000374 0.000010 NO Maximum Displacement 0.669194 0.000060 NO RMS Displacement 0.082568 0.000040 NO Predicted change in Energy=-5.870546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352582 1.417883 -1.236953 2 1 0 -0.728890 0.889924 -2.118840 3 1 0 -0.822070 2.406909 -1.161031 4 7 0 -0.841297 0.638973 -0.016582 5 6 0 -0.349007 1.334672 1.234496 6 1 0 -0.780357 2.335027 1.269615 7 1 0 -0.669953 0.754793 2.098746 8 1 0 0.736405 1.393859 1.191233 9 6 0 -2.346382 0.615315 -0.030411 10 1 0 -2.688040 0.084110 -0.919679 11 1 0 -2.694482 0.100364 0.864566 12 1 0 -2.720481 1.639672 -0.035754 13 6 0 -0.299667 -0.768858 -0.055110 14 1 0 -0.673143 -1.264144 -0.951838 15 1 0 0.786186 -0.714968 -0.074265 16 1 0 -0.644478 -1.296988 0.832683 17 8 0 1.028613 1.483388 -1.167915 18 1 0 1.432475 1.178780 -1.992527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094566 0.000000 3 H 1.097431 1.796476 0.000000 4 N 1.528021 2.120166 2.106117 0.000000 5 C 2.472851 3.403965 2.666838 1.513784 0.000000 6 H 2.703151 3.684101 2.432066 2.129463 1.089956 7 H 3.415743 4.220162 3.657700 2.125414 1.089126 8 H 2.661307 3.654809 2.998043 2.125515 1.087885 9 C 2.464771 2.655791 2.609911 1.505335 2.471229 10 H 2.708131 2.434254 2.989228 2.129300 3.416935 11 H 3.411266 3.658917 3.595708 2.121513 2.676119 12 H 2.664397 2.977886 2.336420 2.129107 2.707480 13 C 2.486240 2.682307 3.403154 1.508918 2.467864 14 H 2.716122 2.450512 3.680023 2.127166 3.411593 15 H 2.682851 3.008558 3.676093 2.117825 2.683755 16 H 3.426240 3.674398 4.210141 2.123190 2.678506 17 O 1.384470 2.084533 2.068325 2.352694 2.773361 18 H 1.953072 2.184237 2.698640 3.060358 3.689398 6 7 8 9 10 6 H 0.000000 7 H 1.787956 0.000000 8 H 1.786759 1.791599 0.000000 9 C 2.664566 2.713518 3.406189 0.000000 10 H 3.674083 3.692340 4.230628 1.090736 0.000000 11 H 2.970127 2.459714 3.681144 1.089648 1.784331 12 H 2.439588 3.089299 3.676409 1.090544 1.789455 13 C 3.408820 2.664154 2.702621 2.470948 2.679432 14 H 4.230884 3.658166 3.693854 2.679761 2.424589 15 H 3.682735 3.000419 2.459901 3.403610 3.663809 16 H 3.660725 2.411093 3.045661 2.701539 3.025616 17 O 3.152653 3.753273 2.378862 3.665796 3.979084 18 H 4.107932 4.619360 3.266053 4.295015 4.396356 11 12 13 14 15 11 H 0.000000 12 H 1.783459 0.000000 13 C 2.708595 3.414927 0.000000 14 H 3.040890 3.669189 1.090374 0.000000 15 H 3.696108 4.224041 1.087358 1.789237 0.000000 16 H 2.481154 3.699722 1.089033 1.785054 1.791118 17 O 4.461521 3.919428 2.841703 3.239073 2.467308 18 H 5.133979 4.613938 3.247645 3.388885 2.771949 16 17 18 16 H 0.000000 17 O 3.812102 0.000000 18 H 4.292433 0.967406 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5681173 2.7209146 2.7185137 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8167498488 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.016037 0.057647 -0.019766 Rot= 0.999956 -0.005875 -0.000548 -0.007230 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.393940301 A.U. after 14 cycles NFock= 14 Conv=0.92D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003263924 -0.000004550 -0.001195914 2 1 -0.000526495 0.000605839 0.000088270 3 1 0.001887878 -0.000697862 -0.000236752 4 7 -0.002211167 -0.001601270 0.003260898 5 6 -0.000419877 -0.000917029 -0.000828817 6 1 -0.000111773 0.000320725 0.000165630 7 1 -0.000280425 -0.000013073 0.000487306 8 1 0.000066792 0.000151524 0.000084324 9 6 0.000500420 -0.000425052 0.000092160 10 1 -0.000119497 0.000153111 -0.000030591 11 1 -0.000362483 -0.000146240 0.000038510 12 1 -0.000044406 -0.000025088 0.000044517 13 6 -0.000851188 0.001607260 -0.000285554 14 1 -0.000185053 -0.000361445 -0.000200475 15 1 0.000536900 -0.000434398 0.000335192 16 1 0.000246269 -0.000503298 0.000340365 17 8 -0.000966832 0.002374510 -0.003437458 18 1 -0.000422985 -0.000083665 0.001278390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437458 RMS 0.001076579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005050627 RMS 0.000919695 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -6.49D-04 DEPred=-5.87D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 3.0025D+00 Trust test= 1.11D+00 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00069 0.00284 0.00367 0.00532 0.00762 Eigenvalues --- 0.04134 0.04941 0.05349 0.05438 0.05856 Eigenvalues --- 0.06122 0.06189 0.06221 0.06253 0.06309 Eigenvalues --- 0.06317 0.10470 0.12696 0.13083 0.14777 Eigenvalues --- 0.14892 0.15628 0.15887 0.15962 0.15997 Eigenvalues --- 0.16000 0.16102 0.16329 0.16552 0.17279 Eigenvalues --- 0.23748 0.28293 0.32704 0.35314 0.35795 Eigenvalues --- 0.36347 0.37107 0.37171 0.37229 0.37230 Eigenvalues --- 0.37230 0.37251 0.37308 0.37352 0.37540 Eigenvalues --- 0.38085 0.45364 0.53940 Use linear search instead of GDIIS. RFO step: Lambda=-1.70265903D-03 EMin=-6.86721700D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04072730 RMS(Int)= 0.06805214 Iteration 2 RMS(Cart)= 0.03211918 RMS(Int)= 0.03102844 Iteration 3 RMS(Cart)= 0.02731978 RMS(Int)= 0.00230860 Iteration 4 RMS(Cart)= 0.00222464 RMS(Int)= 0.00031599 Iteration 5 RMS(Cart)= 0.00001075 RMS(Int)= 0.00031592 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06843 -0.00018 0.00000 -0.00416 -0.00416 2.06427 R2 2.07384 -0.00145 0.00000 -0.01323 -0.01323 2.06062 R3 2.88754 0.00495 0.00000 0.05066 0.05066 2.93820 R4 2.61627 -0.00139 0.00000 -0.01949 -0.01949 2.59678 R5 2.86064 -0.00053 0.00000 -0.00468 -0.00468 2.85596 R6 2.84467 0.00003 0.00000 -0.00114 -0.00114 2.84353 R7 2.85144 -0.00038 0.00000 -0.00767 -0.00767 2.84377 R8 2.05972 0.00034 0.00000 0.00277 0.00277 2.06249 R9 2.05815 0.00048 0.00000 0.00347 0.00347 2.06162 R10 2.05581 0.00007 0.00000 0.00320 0.00320 2.05900 R11 2.06119 -0.00001 0.00000 0.00033 0.00033 2.06152 R12 2.05914 0.00022 0.00000 0.00172 0.00172 2.06086 R13 2.06083 -0.00001 0.00000 0.00053 0.00053 2.06136 R14 2.06051 0.00039 0.00000 0.00377 0.00377 2.06428 R15 2.05481 0.00051 0.00000 0.00541 0.00541 2.06022 R16 2.05797 0.00044 0.00000 0.00318 0.00318 2.06116 R17 1.82813 -0.00124 0.00000 -0.00929 -0.00929 1.81884 A1 1.92129 0.00027 0.00000 -0.00660 -0.00674 1.91455 A2 1.86256 -0.00147 0.00000 -0.00821 -0.00964 1.85292 A3 1.98885 -0.00092 0.00000 0.02375 0.02243 2.01128 A4 1.84140 -0.00021 0.00000 -0.00916 -0.00828 1.83313 A5 1.96135 -0.00246 0.00000 -0.06671 -0.06628 1.89507 A6 1.87903 0.00505 0.00000 0.07001 0.06947 1.94850 A7 1.89840 0.00042 0.00000 -0.00205 -0.00204 1.89636 A8 1.89701 -0.00010 0.00000 -0.00145 -0.00145 1.89556 A9 1.91814 -0.00007 0.00000 -0.00252 -0.00251 1.91563 A10 1.91768 -0.00021 0.00000 0.00255 0.00255 1.92023 A11 1.91045 0.00000 0.00000 0.00265 0.00264 1.91309 A12 1.92196 -0.00004 0.00000 0.00075 0.00074 1.92270 A13 1.89624 0.00011 0.00000 0.00398 0.00397 1.90021 A14 1.89156 0.00019 0.00000 0.00666 0.00664 1.89821 A15 1.89294 0.00019 0.00000 0.00097 0.00096 1.89390 A16 1.92460 -0.00025 0.00000 -0.00565 -0.00566 1.91894 A17 1.92431 -0.00016 0.00000 -0.00493 -0.00493 1.91939 A18 1.93321 -0.00006 0.00000 -0.00060 -0.00062 1.93260 A19 1.90533 0.00010 0.00000 0.00455 0.00453 1.90986 A20 1.89578 0.00045 0.00000 0.00893 0.00891 1.90469 A21 1.90526 -0.00004 0.00000 0.00078 0.00078 1.90604 A22 1.91709 -0.00021 0.00000 -0.00314 -0.00318 1.91391 A23 1.92411 -0.00012 0.00000 -0.00707 -0.00707 1.91704 A24 1.91595 -0.00017 0.00000 -0.00373 -0.00374 1.91221 A25 1.89848 0.00011 0.00000 0.00802 0.00795 1.90644 A26 1.88879 0.00055 0.00000 0.00907 0.00902 1.89781 A27 1.89441 0.00045 0.00000 0.00881 0.00878 1.90320 A28 1.92844 -0.00017 0.00000 0.00086 0.00077 1.92921 A29 1.91952 -0.00029 0.00000 -0.00732 -0.00736 1.91216 A30 1.93326 -0.00061 0.00000 -0.01850 -0.01851 1.91475 A31 1.93808 0.00016 0.00000 0.00059 0.00059 1.93867 D1 -3.13816 0.00069 0.00000 0.08512 0.08529 -3.05286 D2 -1.05065 0.00063 0.00000 0.08616 0.08633 -0.96432 D3 1.05380 0.00048 0.00000 0.08465 0.08482 1.13862 D4 -1.09458 0.00022 0.00000 0.06937 0.06939 -1.02518 D5 0.99293 0.00015 0.00000 0.07041 0.07043 1.06336 D6 3.09738 0.00001 0.00000 0.06889 0.06892 -3.11689 D7 1.00322 -0.00021 0.00000 0.02223 0.02203 1.02525 D8 3.09073 -0.00027 0.00000 0.02327 0.02307 3.11380 D9 -1.08801 -0.00042 0.00000 0.02175 0.02156 -1.06645 D10 0.16815 -0.00147 0.00000 -0.59800 -0.59870 -0.43055 D11 -2.03273 0.00102 0.00000 -0.55201 -0.55281 -2.58553 D12 2.23022 -0.00045 0.00000 -0.54681 -0.54532 1.68491 D13 1.08558 -0.00004 0.00000 0.01056 0.01056 1.09614 D14 -3.10618 -0.00016 0.00000 0.00993 0.00993 -3.09626 D15 -1.00630 -0.00002 0.00000 0.01363 0.01363 -0.99267 D16 -0.98901 -0.00005 0.00000 0.01206 0.01206 -0.97695 D17 1.10241 -0.00018 0.00000 0.01142 0.01142 1.11384 D18 -3.08089 -0.00003 0.00000 0.01512 0.01513 -3.06576 D19 -3.10161 0.00013 0.00000 0.00785 0.00784 -3.09377 D20 -1.01018 0.00001 0.00000 0.00721 0.00721 -1.00297 D21 1.08970 0.00015 0.00000 0.01091 0.01091 1.10061 D22 1.09741 -0.00029 0.00000 -0.00573 -0.00574 1.09167 D23 -3.09565 -0.00022 0.00000 -0.00157 -0.00156 -3.09721 D24 -1.00695 -0.00018 0.00000 -0.00034 -0.00034 -1.00728 D25 -3.11033 0.00004 0.00000 -0.00759 -0.00760 -3.11793 D26 -1.02020 0.00011 0.00000 -0.00343 -0.00342 -1.02363 D27 1.06850 0.00015 0.00000 -0.00220 -0.00220 1.06630 D28 -1.00467 -0.00012 0.00000 -0.00219 -0.00220 -1.00688 D29 1.08545 -0.00005 0.00000 0.00197 0.00197 1.08742 D30 -3.10903 -0.00001 0.00000 0.00320 0.00320 -3.10583 D31 -1.07274 0.00014 0.00000 -0.00526 -0.00528 -1.07802 D32 1.02299 0.00032 0.00000 0.00569 0.00571 1.02870 D33 3.12217 0.00017 0.00000 -0.00621 -0.00622 3.11595 D34 3.12656 -0.00032 0.00000 -0.00285 -0.00286 3.12370 D35 -1.06089 -0.00014 0.00000 0.00810 0.00812 -1.05276 D36 1.03829 -0.00030 0.00000 -0.00380 -0.00381 1.03448 D37 1.01657 -0.00004 0.00000 -0.00817 -0.00819 1.00838 D38 3.11230 0.00014 0.00000 0.00278 0.00280 3.11510 D39 -1.07170 -0.00002 0.00000 -0.00912 -0.00913 -1.08084 Item Value Threshold Converged? Maximum Force 0.005051 0.000015 NO RMS Force 0.000920 0.000010 NO Maximum Displacement 0.536461 0.000060 NO RMS Displacement 0.078953 0.000040 NO Predicted change in Energy=-1.719949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353386 1.457067 -1.250638 2 1 0 -0.798852 0.976811 -2.124811 3 1 0 -0.779350 2.452479 -1.121208 4 7 0 -0.840251 0.646526 -0.016344 5 6 0 -0.357800 1.338795 1.237475 6 1 0 -0.810068 2.330744 1.289387 7 1 0 -0.658720 0.746787 2.103026 8 1 0 0.727139 1.426526 1.188569 9 6 0 -2.344222 0.601992 -0.034009 10 1 0 -2.681247 0.079535 -0.930413 11 1 0 -2.696581 0.073932 0.852735 12 1 0 -2.733495 1.620992 -0.031044 13 6 0 -0.279328 -0.748831 -0.070595 14 1 0 -0.646408 -1.249481 -0.969412 15 1 0 0.809137 -0.688438 -0.083970 16 1 0 -0.606371 -1.298496 0.812909 17 8 0 1.016129 1.566876 -1.276697 18 1 0 1.406521 0.894898 -1.844524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092367 0.000000 3 H 1.090433 1.784712 0.000000 4 N 1.554831 2.134581 2.117995 0.000000 5 C 2.490926 3.410356 2.642230 1.511309 0.000000 6 H 2.724628 3.672875 2.413862 2.131299 1.091423 7 H 3.441626 4.236408 3.649605 2.129491 1.090965 8 H 2.667996 3.675512 2.942305 2.125307 1.089578 9 C 2.484908 2.626806 2.656149 1.504734 2.470915 10 H 2.723799 2.403144 3.047045 2.132198 3.418169 11 H 3.439157 3.644495 3.637266 2.128173 2.686596 12 H 2.679403 2.922614 2.387155 2.129360 2.707896 13 C 2.502794 2.732682 3.406200 1.504858 2.464830 14 H 2.736851 2.512879 3.707455 2.130905 3.413622 15 H 2.704768 3.086053 3.669403 2.123013 2.686565 16 H 3.451863 3.720789 4.223806 2.127315 2.682787 17 O 1.374157 2.088452 2.008038 2.425217 2.874153 18 H 1.940620 2.224622 2.779799 2.907218 3.578909 6 7 8 9 10 6 H 0.000000 7 H 1.787130 0.000000 8 H 1.786275 1.794124 0.000000 9 C 2.663379 2.725583 3.407024 0.000000 10 H 3.673795 3.706426 4.233388 1.090912 0.000000 11 H 2.973683 2.483715 3.696505 1.090559 1.783223 12 H 2.438618 3.102125 3.674406 1.090827 1.785409 13 C 3.408081 2.665603 2.707518 2.467762 2.682292 14 H 4.236386 3.664029 3.701963 2.680579 2.430715 15 H 3.690988 2.999570 2.469646 3.407547 3.672742 16 H 3.666047 2.418744 3.056978 2.710950 3.040271 17 O 3.240875 3.860076 2.486111 3.710422 4.000335 18 H 4.098331 4.457612 3.153386 4.175144 4.267349 11 12 13 14 15 11 H 0.000000 12 H 1.782083 0.000000 13 C 2.715251 3.411826 0.000000 14 H 3.045464 3.670978 1.092369 0.000000 15 H 3.707921 4.229245 1.090222 1.793708 0.000000 16 H 2.500824 3.709490 1.090718 1.783444 1.783318 17 O 4.532942 3.951488 2.914685 3.284862 2.559665 18 H 4.978417 4.577735 2.948009 3.094947 2.442002 16 17 18 16 H 0.000000 17 O 3.899911 0.000000 18 H 3.990571 0.962491 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5464645 2.6646902 2.6566917 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5126548222 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.020631 0.043567 -0.047883 Rot= 0.999968 -0.001175 -0.005289 -0.005843 Ang= -0.91 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394454553 A.U. after 14 cycles NFock= 14 Conv=0.53D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095678 0.003775583 0.000301503 2 1 0.000689231 -0.002154562 -0.000925992 3 1 -0.001262438 0.000893200 0.000631668 4 7 0.001037986 0.000034704 0.001199048 5 6 0.000144028 -0.000243315 0.000097621 6 1 0.000132106 -0.000615331 -0.000311965 7 1 0.000207694 0.000171880 -0.000594934 8 1 -0.000556507 -0.000020862 -0.000142877 9 6 -0.000428575 0.000323972 -0.000644300 10 1 0.000435543 -0.000117047 -0.000060670 11 1 0.000695942 -0.000044920 -0.000050866 12 1 0.000393769 0.000136799 0.000140623 13 6 0.000073250 -0.000577920 -0.000222839 14 1 0.000208950 0.000718508 0.000386517 15 1 -0.000677854 0.000017512 0.000365686 16 1 0.000041777 0.000391122 -0.000269752 17 8 -0.003854555 -0.000083418 0.003605111 18 1 0.002623977 -0.002605906 -0.003503581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854555 RMS 0.001249458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004951524 RMS 0.000794578 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -5.14D-04 DEPred=-1.72D-03 R= 2.99D-01 Trust test= 2.99D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00289 0.00369 0.00584 0.00767 Eigenvalues --- 0.04245 0.05083 0.05339 0.05450 0.05746 Eigenvalues --- 0.06101 0.06121 0.06151 0.06208 0.06247 Eigenvalues --- 0.06255 0.10761 0.13291 0.14175 0.14855 Eigenvalues --- 0.14919 0.15679 0.15966 0.15998 0.16000 Eigenvalues --- 0.16038 0.16129 0.16329 0.16543 0.17315 Eigenvalues --- 0.27217 0.32715 0.35095 0.35799 0.36354 Eigenvalues --- 0.37075 0.37171 0.37229 0.37230 0.37230 Eigenvalues --- 0.37254 0.37267 0.37352 0.37576 0.38132 Eigenvalues --- 0.44913 0.49128 0.59137 RFO step: Lambda=-1.20446110D-04 EMin= 2.44969370D-03 Quartic linear search produced a step of -0.28531. Iteration 1 RMS(Cart)= 0.01922668 RMS(Int)= 0.00126718 Iteration 2 RMS(Cart)= 0.00130544 RMS(Int)= 0.00004942 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00004931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 0.00141 0.00119 0.00135 0.00254 2.06681 R2 2.06062 0.00138 0.00377 -0.00027 0.00350 2.06412 R3 2.93820 -0.00071 -0.01445 0.00925 -0.00520 2.93300 R4 2.59678 -0.00144 0.00556 -0.00491 0.00065 2.59743 R5 2.85596 -0.00114 0.00133 -0.00261 -0.00128 2.85468 R6 2.84353 -0.00110 0.00032 0.00044 0.00077 2.84430 R7 2.84377 -0.00065 0.00219 -0.00150 0.00069 2.84446 R8 2.06249 -0.00063 -0.00079 -0.00155 -0.00234 2.06015 R9 2.06162 -0.00062 -0.00099 -0.00147 -0.00246 2.05916 R10 2.05900 -0.00055 -0.00091 -0.00159 -0.00250 2.05650 R11 2.06152 -0.00003 -0.00009 -0.00083 -0.00092 2.06060 R12 2.06086 -0.00025 -0.00049 -0.00063 -0.00112 2.05973 R13 2.06136 -0.00001 -0.00015 -0.00067 -0.00082 2.06054 R14 2.06428 -0.00072 -0.00108 -0.00163 -0.00270 2.06158 R15 2.06022 -0.00068 -0.00154 -0.00166 -0.00321 2.05701 R16 2.06116 -0.00043 -0.00091 -0.00112 -0.00203 2.05913 R17 1.81884 0.00495 0.00265 0.00656 0.00921 1.82805 A1 1.91455 0.00059 0.00192 0.01219 0.01417 1.92872 A2 1.85292 0.00033 0.00275 -0.00629 -0.00335 1.84957 A3 2.01128 -0.00026 -0.00640 -0.00636 -0.01261 1.99867 A4 1.83313 -0.00037 0.00236 -0.00276 -0.00058 1.83255 A5 1.89507 0.00165 0.01891 0.00089 0.01971 1.91478 A6 1.94850 -0.00198 -0.01982 0.00279 -0.01701 1.93148 A7 1.89636 0.00015 0.00058 0.00087 0.00146 1.89782 A8 1.89556 -0.00052 0.00041 -0.00316 -0.00275 1.89281 A9 1.91563 0.00031 0.00072 0.00075 0.00146 1.91709 A10 1.92023 0.00032 -0.00073 0.00239 0.00167 1.92189 A11 1.91309 -0.00026 -0.00075 -0.00025 -0.00101 1.91208 A12 1.92270 0.00001 -0.00021 -0.00059 -0.00080 1.92191 A13 1.90021 -0.00041 -0.00113 -0.00252 -0.00366 1.89655 A14 1.89821 -0.00011 -0.00190 -0.00054 -0.00243 1.89577 A15 1.89390 -0.00012 -0.00027 -0.00336 -0.00364 1.89027 A16 1.91894 0.00028 0.00162 0.00112 0.00274 1.92168 A17 1.91939 0.00020 0.00141 0.00239 0.00378 1.92317 A18 1.93260 0.00015 0.00018 0.00272 0.00290 1.93549 A19 1.90986 -0.00041 -0.00129 -0.00387 -0.00517 1.90468 A20 1.90469 -0.00081 -0.00254 -0.00425 -0.00681 1.89788 A21 1.90604 -0.00035 -0.00022 -0.00402 -0.00425 1.90179 A22 1.91391 0.00052 0.00091 0.00302 0.00391 1.91782 A23 1.91704 0.00050 0.00202 0.00586 0.00787 1.92491 A24 1.91221 0.00054 0.00107 0.00315 0.00421 1.91641 A25 1.90644 -0.00048 -0.00227 -0.00210 -0.00436 1.90207 A26 1.89781 0.00002 -0.00257 -0.00063 -0.00319 1.89462 A27 1.90320 -0.00023 -0.00251 -0.00178 -0.00429 1.89891 A28 1.92921 0.00028 -0.00022 0.00347 0.00327 1.93248 A29 1.91216 0.00037 0.00210 0.00161 0.00371 1.91587 A30 1.91475 0.00003 0.00528 -0.00067 0.00461 1.91936 A31 1.93867 0.00135 -0.00017 0.00890 0.00873 1.94740 D1 -3.05286 -0.00077 -0.02434 0.00486 -0.01948 -3.07234 D2 -0.96432 -0.00061 -0.02463 0.00641 -0.01823 -0.98254 D3 1.13862 -0.00073 -0.02420 0.00420 -0.02001 1.11861 D4 -1.02518 -0.00013 -0.01980 0.01462 -0.00519 -1.03038 D5 1.06336 0.00004 -0.02010 0.01617 -0.00394 1.05942 D6 -3.11689 -0.00008 -0.01966 0.01395 -0.00573 -3.12261 D7 1.02525 0.00061 -0.00629 0.01548 0.00921 1.03447 D8 3.11380 0.00078 -0.00658 0.01703 0.01046 3.12427 D9 -1.06645 0.00066 -0.00615 0.01481 0.00868 -1.05777 D10 -0.43055 0.00160 0.17082 -0.02287 0.14804 -0.28251 D11 -2.58553 -0.00028 0.15772 -0.03507 0.12283 -2.46271 D12 1.68491 0.00028 0.15559 -0.03382 0.12150 1.80641 D13 1.09614 -0.00022 -0.00301 0.00887 0.00586 1.10200 D14 -3.09626 -0.00018 -0.00283 0.00843 0.00560 -3.09066 D15 -0.99267 -0.00014 -0.00389 0.00942 0.00553 -0.98714 D16 -0.97695 0.00014 -0.00344 0.01079 0.00735 -0.96960 D17 1.11384 0.00017 -0.00326 0.01035 0.00709 1.12093 D18 -3.06576 0.00021 -0.00432 0.01134 0.00702 -3.05874 D19 -3.09377 0.00009 -0.00224 0.01016 0.00792 -3.08584 D20 -1.00297 0.00013 -0.00206 0.00972 0.00766 -0.99531 D21 1.10061 0.00017 -0.00311 0.01071 0.00759 1.10820 D22 1.09167 0.00006 0.00164 0.00194 0.00358 1.09525 D23 -3.09721 -0.00005 0.00045 0.00071 0.00115 -3.09606 D24 -1.00728 -0.00009 0.00010 -0.00041 -0.00031 -1.00759 D25 -3.11793 0.00011 0.00217 0.00249 0.00466 -3.11327 D26 -1.02363 0.00000 0.00098 0.00126 0.00224 -1.02139 D27 1.06630 -0.00004 0.00063 0.00015 0.00078 1.06708 D28 -1.00688 0.00000 0.00063 0.00335 0.00397 -1.00291 D29 1.08742 -0.00011 -0.00056 0.00211 0.00155 1.08897 D30 -3.10583 -0.00016 -0.00091 0.00100 0.00009 -3.10574 D31 -1.07802 0.00032 0.00151 0.01743 0.01894 -1.05908 D32 1.02870 0.00038 -0.00163 0.02001 0.01837 1.04708 D33 3.11595 0.00030 0.00178 0.01779 0.01957 3.13551 D34 3.12370 0.00012 0.00082 0.01606 0.01688 3.14058 D35 -1.05276 0.00017 -0.00232 0.01864 0.01631 -1.03645 D36 1.03448 0.00009 0.00109 0.01642 0.01751 1.05199 D37 1.00838 -0.00012 0.00234 0.01363 0.01597 1.02435 D38 3.11510 -0.00006 -0.00080 0.01621 0.01540 3.13051 D39 -1.08084 -0.00014 0.00261 0.01399 0.01660 -1.06424 Item Value Threshold Converged? Maximum Force 0.004952 0.000015 NO RMS Force 0.000795 0.000010 NO Maximum Displacement 0.117540 0.000060 NO RMS Displacement 0.019050 0.000040 NO Predicted change in Energy=-3.210228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353710 1.454476 -1.245773 2 1 0 -0.785625 0.958735 -2.119781 3 1 0 -0.784058 2.450392 -1.119139 4 7 0 -0.840281 0.646958 -0.012846 5 6 0 -0.358007 1.337964 1.240923 6 1 0 -0.815309 2.326254 1.292497 7 1 0 -0.655863 0.741983 2.103161 8 1 0 0.725180 1.427699 1.186610 9 6 0 -2.344669 0.604697 -0.034588 10 1 0 -2.674454 0.077962 -0.930588 11 1 0 -2.693094 0.078537 0.854107 12 1 0 -2.727897 1.625523 -0.033505 13 6 0 -0.282325 -0.750077 -0.064515 14 1 0 -0.636967 -1.240451 -0.972210 15 1 0 0.804493 -0.689406 -0.058986 16 1 0 -0.628873 -1.299184 0.810535 17 8 0 1.018034 1.540478 -1.258743 18 1 0 1.406272 0.936172 -1.906724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093709 0.000000 3 H 1.092284 1.796198 0.000000 4 N 1.552078 2.130579 2.116464 0.000000 5 C 2.489427 3.408959 2.643654 1.510633 0.000000 6 H 2.723212 3.676225 2.415032 2.127106 1.090184 7 H 3.437194 4.230492 3.649427 2.126153 1.089663 8 H 2.661054 3.665336 2.939419 2.121066 1.088254 9 C 2.480526 2.627545 2.649217 1.505139 2.472131 10 H 2.716612 2.399503 3.039338 2.128426 3.415990 11 H 3.431533 3.641043 3.628197 2.123117 2.681121 12 H 2.671257 2.927383 2.374347 2.126291 2.706148 13 C 2.502103 2.719829 3.406900 1.505221 2.463699 14 H 2.723546 2.485043 3.696694 2.126976 3.409399 15 H 2.710374 3.080863 3.675017 2.119735 2.674210 16 H 3.447718 3.702637 4.219839 2.123703 2.685731 17 O 1.374499 2.081586 2.023603 2.409143 2.860565 18 H 1.950137 2.202344 2.776814 2.952527 3.630674 6 7 8 9 10 6 H 0.000000 7 H 1.786761 0.000000 8 H 1.786539 1.793753 0.000000 9 C 2.657792 2.727799 3.404796 0.000000 10 H 3.667880 3.703953 4.226326 1.090423 0.000000 11 H 2.961502 2.480042 3.689904 1.089965 1.784792 12 H 2.430494 3.104724 3.667637 1.090390 1.789570 13 C 3.404316 2.657930 2.706121 2.467706 2.675446 14 H 4.228722 3.659004 3.692557 2.683273 2.427199 15 H 3.680281 2.975969 2.457628 3.404779 3.667644 16 H 3.662082 2.416190 3.067700 2.698694 3.018681 17 O 3.238428 3.839521 2.465407 3.698921 3.985111 18 H 4.135549 4.513234 3.205339 4.205274 4.282720 11 12 13 14 15 11 H 0.000000 12 H 1.783881 0.000000 13 C 2.709663 3.409584 0.000000 14 H 3.050053 3.669736 1.090939 0.000000 15 H 3.695482 4.223426 1.088524 1.793164 0.000000 16 H 2.482140 3.697596 1.089645 1.783731 1.783938 17 O 4.513743 3.942137 2.892016 3.248799 2.541141 18 H 5.016226 4.590807 3.014719 3.128232 2.533530 16 17 18 16 H 0.000000 17 O 3.880450 0.000000 18 H 4.064742 0.967364 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5512003 2.6775169 2.6708755 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8282729455 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.005668 -0.009711 0.011541 Rot= 0.999998 0.000534 0.000969 0.001525 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394691313 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001037967 -0.000348563 -0.000280928 2 1 -0.000354941 0.000046795 -0.000201452 3 1 -0.000332211 0.000207734 -0.000166687 4 7 -0.000034795 -0.000232028 0.000668482 5 6 -0.000497562 -0.000558819 -0.001194437 6 1 0.000073199 0.000253268 0.000209460 7 1 0.000125795 -0.000002420 0.000301683 8 1 0.000311581 0.000218534 0.000288843 9 6 0.001405803 0.000102016 0.000103499 10 1 -0.000380153 0.000062832 -0.000108322 11 1 -0.000275577 -0.000045235 0.000002329 12 1 -0.000407606 0.000031851 -0.000064553 13 6 -0.000495470 0.000965816 -0.000063951 14 1 0.000136765 -0.000211368 -0.000148900 15 1 0.000279635 -0.000253323 0.000005965 16 1 0.000009414 -0.000280181 0.000127668 17 8 -0.000082254 -0.000276102 0.000206577 18 1 -0.000519590 0.000319193 0.000314723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405803 RMS 0.000409912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618413 RMS 0.000220003 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -2.37D-04 DEPred=-3.21D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.4270D+00 7.2296D-01 Trust test= 7.38D-01 RLast= 2.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00276 0.00351 0.00380 0.00583 0.00748 Eigenvalues --- 0.04468 0.05122 0.05314 0.05494 0.05764 Eigenvalues --- 0.06146 0.06183 0.06195 0.06237 0.06278 Eigenvalues --- 0.06291 0.11311 0.13281 0.14110 0.14895 Eigenvalues --- 0.14938 0.15600 0.15977 0.15996 0.16002 Eigenvalues --- 0.16026 0.16091 0.16328 0.16588 0.17251 Eigenvalues --- 0.26997 0.32817 0.35159 0.35758 0.36245 Eigenvalues --- 0.37013 0.37089 0.37202 0.37229 0.37230 Eigenvalues --- 0.37231 0.37269 0.37351 0.37414 0.37951 Eigenvalues --- 0.44558 0.49461 0.57226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.05645417D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96359 0.03641 Iteration 1 RMS(Cart)= 0.00553060 RMS(Int)= 0.00003351 Iteration 2 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06681 0.00028 -0.00009 0.00140 0.00131 2.06812 R2 2.06412 0.00030 -0.00013 0.00178 0.00165 2.06577 R3 2.93300 0.00000 0.00019 -0.00356 -0.00337 2.92963 R4 2.59743 -0.00060 -0.00002 0.00036 0.00034 2.59776 R5 2.85468 -0.00036 0.00005 -0.00132 -0.00127 2.85341 R6 2.84430 -0.00035 -0.00003 -0.00158 -0.00161 2.84269 R7 2.84446 -0.00023 -0.00002 -0.00084 -0.00087 2.84359 R8 2.06015 0.00021 0.00009 0.00096 0.00104 2.06119 R9 2.05916 0.00021 0.00009 0.00103 0.00112 2.06029 R10 2.05650 0.00031 0.00009 0.00119 0.00128 2.05778 R11 2.06060 0.00017 0.00003 0.00067 0.00070 2.06130 R12 2.05973 0.00011 0.00004 0.00041 0.00046 2.06019 R13 2.06054 0.00017 0.00003 0.00062 0.00065 2.06119 R14 2.06158 0.00017 0.00010 0.00082 0.00091 2.06249 R15 2.05701 0.00026 0.00012 0.00111 0.00122 2.05824 R16 2.05913 0.00024 0.00007 0.00115 0.00122 2.06035 R17 1.82805 -0.00062 -0.00034 -0.00192 -0.00225 1.82580 A1 1.92872 -0.00023 -0.00052 -0.00658 -0.00710 1.92162 A2 1.84957 0.00013 0.00012 0.00178 0.00191 1.85148 A3 1.99867 0.00033 0.00046 0.00236 0.00283 2.00150 A4 1.83255 0.00015 0.00002 0.00192 0.00194 1.83448 A5 1.91478 0.00019 -0.00072 0.00527 0.00455 1.91934 A6 1.93148 -0.00060 0.00062 -0.00503 -0.00440 1.92708 A7 1.89782 0.00000 -0.00005 0.00144 0.00139 1.89921 A8 1.89281 -0.00004 0.00010 -0.00116 -0.00105 1.89175 A9 1.91709 -0.00003 -0.00005 0.00048 0.00043 1.91752 A10 1.92189 0.00002 -0.00006 -0.00078 -0.00084 1.92105 A11 1.91208 0.00003 0.00004 0.00071 0.00075 1.91283 A12 1.92191 0.00003 0.00003 -0.00069 -0.00066 1.92125 A13 1.89655 0.00027 0.00013 0.00190 0.00203 1.89857 A14 1.89577 0.00023 0.00009 0.00159 0.00168 1.89745 A15 1.89027 0.00042 0.00013 0.00499 0.00512 1.89539 A16 1.92168 -0.00022 -0.00010 -0.00157 -0.00168 1.92000 A17 1.92317 -0.00034 -0.00014 -0.00369 -0.00383 1.91934 A18 1.93549 -0.00032 -0.00011 -0.00293 -0.00304 1.93245 A19 1.90468 0.00036 0.00019 0.00338 0.00356 1.90825 A20 1.89788 0.00024 0.00025 0.00286 0.00311 1.90099 A21 1.90179 0.00041 0.00015 0.00390 0.00405 1.90584 A22 1.91782 -0.00028 -0.00014 -0.00258 -0.00272 1.91510 A23 1.92491 -0.00042 -0.00029 -0.00490 -0.00519 1.91972 A24 1.91641 -0.00030 -0.00015 -0.00247 -0.00263 1.91378 A25 1.90207 0.00021 0.00016 0.00136 0.00152 1.90359 A26 1.89462 0.00030 0.00012 0.00360 0.00371 1.89833 A27 1.89891 0.00019 0.00016 0.00166 0.00181 1.90072 A28 1.93248 -0.00027 -0.00012 -0.00331 -0.00343 1.92905 A29 1.91587 -0.00018 -0.00014 -0.00130 -0.00143 1.91444 A30 1.91936 -0.00024 -0.00017 -0.00184 -0.00201 1.91735 A31 1.94740 -0.00054 -0.00032 -0.00478 -0.00510 1.94230 D1 -3.07234 0.00006 0.00071 -0.00488 -0.00417 -3.07651 D2 -0.98254 0.00005 0.00066 -0.00566 -0.00500 -0.98754 D3 1.11861 0.00005 0.00073 -0.00692 -0.00619 1.11242 D4 -1.03038 -0.00008 0.00019 -0.01066 -0.01047 -1.04085 D5 1.05942 -0.00008 0.00014 -0.01144 -0.01129 1.04813 D6 -3.12261 -0.00009 0.00021 -0.01270 -0.01249 -3.13510 D7 1.03447 -0.00007 -0.00034 -0.00588 -0.00621 1.02825 D8 3.12427 -0.00008 -0.00038 -0.00666 -0.00704 3.11723 D9 -1.05777 -0.00008 -0.00032 -0.00792 -0.00823 -1.06600 D10 -0.28251 0.00006 -0.00539 0.02597 0.02059 -0.26192 D11 -2.46271 -0.00003 -0.00447 0.02872 0.02425 -2.43846 D12 1.80641 0.00003 -0.00442 0.02619 0.02176 1.82818 D13 1.10200 0.00000 -0.00021 -0.00447 -0.00468 1.09731 D14 -3.09066 0.00003 -0.00020 -0.00434 -0.00454 -3.09520 D15 -0.98714 0.00001 -0.00020 -0.00402 -0.00422 -0.99136 D16 -0.96960 0.00004 -0.00027 -0.00348 -0.00374 -0.97335 D17 1.12093 0.00007 -0.00026 -0.00334 -0.00360 1.11732 D18 -3.05874 0.00005 -0.00026 -0.00302 -0.00328 -3.06202 D19 -3.08584 -0.00003 -0.00029 -0.00258 -0.00287 -3.08871 D20 -0.99531 0.00000 -0.00028 -0.00245 -0.00273 -0.99804 D21 1.10820 -0.00001 -0.00028 -0.00213 -0.00240 1.10580 D22 1.09525 -0.00005 -0.00013 -0.00635 -0.00648 1.08877 D23 -3.09606 -0.00003 -0.00004 -0.00577 -0.00581 -3.10187 D24 -1.00759 0.00000 0.00001 -0.00478 -0.00477 -1.01236 D25 -3.11327 -0.00006 -0.00017 -0.00575 -0.00592 -3.11918 D26 -1.02139 -0.00005 -0.00008 -0.00517 -0.00525 -1.02664 D27 1.06708 -0.00002 -0.00003 -0.00418 -0.00421 1.06287 D28 -1.00291 0.00000 -0.00014 -0.00581 -0.00596 -1.00886 D29 1.08897 0.00001 -0.00006 -0.00524 -0.00529 1.08368 D30 -3.10574 0.00004 0.00000 -0.00425 -0.00425 -3.10999 D31 -1.05908 0.00006 -0.00069 0.00628 0.00559 -1.05350 D32 1.04708 0.00003 -0.00067 0.00522 0.00455 1.05163 D33 3.13551 0.00004 -0.00071 0.00607 0.00536 3.14087 D34 3.14058 0.00007 -0.00061 0.00378 0.00316 -3.13945 D35 -1.03645 0.00004 -0.00059 0.00272 0.00213 -1.03432 D36 1.05199 0.00005 -0.00064 0.00357 0.00293 1.05492 D37 1.02435 0.00001 -0.00058 0.00473 0.00415 1.02849 D38 3.13051 -0.00002 -0.00056 0.00368 0.00311 3.13362 D39 -1.06424 -0.00001 -0.00060 0.00452 0.00392 -1.06032 Item Value Threshold Converged? Maximum Force 0.000618 0.000015 NO RMS Force 0.000220 0.000010 NO Maximum Displacement 0.024761 0.000060 NO RMS Displacement 0.005545 0.000040 NO Predicted change in Energy=-1.871864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354058 1.451509 -1.246315 2 1 0 -0.782656 0.952890 -2.121188 3 1 0 -0.792827 2.445736 -1.128043 4 7 0 -0.838578 0.646694 -0.013056 5 6 0 -0.356189 1.337893 1.239752 6 1 0 -0.809049 2.328869 1.290613 7 1 0 -0.657077 0.745444 2.104120 8 1 0 0.728079 1.426495 1.191942 9 6 0 -2.342173 0.606009 -0.033777 10 1 0 -2.677005 0.084665 -0.931508 11 1 0 -2.693682 0.076458 0.851980 12 1 0 -2.728646 1.625966 -0.028848 13 6 0 -0.283199 -0.750897 -0.064122 14 1 0 -0.635186 -1.241442 -0.973338 15 1 0 0.804570 -0.696190 -0.056311 16 1 0 -0.632560 -1.301953 0.809387 17 8 0 1.017675 1.541292 -1.251538 18 1 0 1.405409 0.949276 -1.909314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094404 0.000000 3 H 1.093158 1.793050 0.000000 4 N 1.550295 2.130987 2.117036 0.000000 5 C 2.488663 3.409695 2.650363 1.509961 0.000000 6 H 2.722642 3.678913 2.421532 2.128412 1.090735 7 H 3.437407 4.232261 3.654628 2.127235 1.090258 8 H 2.667722 3.671982 2.955392 2.124740 1.088932 9 C 2.477442 2.628632 2.642439 1.504288 2.470154 10 H 2.713567 2.399523 3.027112 2.130551 3.416305 11 H 3.430371 3.641412 3.625909 2.124822 2.684298 12 H 2.674197 2.935608 2.372266 2.128751 2.705714 13 C 2.500638 2.717327 3.407361 1.504763 2.463424 14 H 2.721311 2.480806 3.693787 2.128043 3.410070 15 H 2.714984 3.082607 3.684017 2.122532 2.676683 16 H 3.447467 3.700691 4.221906 2.125107 2.688936 17 O 1.374677 2.084153 2.027606 2.404125 2.852262 18 H 1.946158 2.198302 2.771646 2.953443 3.629169 6 7 8 9 10 6 H 0.000000 7 H 1.786652 0.000000 8 H 1.785154 1.792919 0.000000 9 C 2.659459 2.725728 3.406175 0.000000 10 H 3.669269 3.705641 4.231328 1.090795 0.000000 11 H 2.969443 2.482570 3.694133 1.090205 1.783585 12 H 2.433085 3.101011 3.671384 1.090733 1.786916 13 C 3.405405 2.660844 2.709504 2.466066 2.679706 14 H 4.231173 3.663188 3.696595 2.685080 2.435022 15 H 3.683606 2.980299 2.463692 3.405615 3.673835 16 H 3.666823 2.422554 3.072802 2.697039 3.022116 17 O 3.227961 3.833877 2.463258 3.694086 3.984324 18 H 4.128757 4.516974 3.210032 4.204740 4.285996 11 12 13 14 15 11 H 0.000000 12 H 1.782710 0.000000 13 C 2.708170 3.410415 0.000000 14 H 3.050583 3.673781 1.091423 0.000000 15 H 3.695909 4.228093 1.089172 1.791964 0.000000 16 H 2.479931 3.697151 1.090290 1.783754 1.783738 17 O 4.510509 3.941708 2.890737 3.248530 2.545644 18 H 5.018875 4.591784 3.024354 3.136769 2.549938 16 17 18 16 H 0.000000 17 O 3.880042 0.000000 18 H 4.075866 0.966173 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5503205 2.6819340 2.6756954 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9089502907 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000510 -0.000520 0.001848 Rot= 1.000000 -0.000100 0.000207 0.000057 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394697855 A.U. after 11 cycles NFock= 11 Conv=0.35D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405622 0.000398143 -0.000395318 2 1 0.000219781 -0.000164107 0.000166165 3 1 0.000195287 -0.000077689 0.000261487 4 7 -0.000520102 -0.000259548 0.000616404 5 6 0.000019726 0.000166727 0.000063636 6 1 -0.000038499 -0.000142427 -0.000046890 7 1 0.000036192 0.000012004 -0.000176650 8 1 -0.000155024 -0.000149644 -0.000226466 9 6 -0.000264676 0.000018393 0.000036685 10 1 0.000185214 -0.000073275 -0.000036600 11 1 0.000129344 -0.000018818 0.000005767 12 1 0.000190376 0.000060517 0.000071022 13 6 0.000084757 -0.000247221 -0.000080030 14 1 -0.000013923 0.000113017 0.000088832 15 1 -0.000159916 0.000218969 0.000044579 16 1 -0.000001110 0.000153881 -0.000120235 17 8 -0.000741462 0.000303985 0.000019392 18 1 0.000428413 -0.000312907 -0.000291780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741462 RMS 0.000235399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562573 RMS 0.000161140 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -6.54D-06 DEPred=-1.87D-05 R= 3.49D-01 Trust test= 3.49D-01 RLast= 5.47D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00289 0.00355 0.00438 0.00556 0.00711 Eigenvalues --- 0.05040 0.05156 0.05458 0.05626 0.05760 Eigenvalues --- 0.06114 0.06145 0.06172 0.06210 0.06255 Eigenvalues --- 0.06274 0.12093 0.13785 0.14835 0.14900 Eigenvalues --- 0.15309 0.15543 0.15973 0.15994 0.15999 Eigenvalues --- 0.16052 0.16134 0.16364 0.16532 0.17147 Eigenvalues --- 0.26522 0.33843 0.35370 0.35421 0.36101 Eigenvalues --- 0.36741 0.37085 0.37208 0.37230 0.37231 Eigenvalues --- 0.37232 0.37270 0.37356 0.37370 0.37882 Eigenvalues --- 0.43221 0.51497 0.57140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-4.88496268D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60871 0.39748 -0.00619 Iteration 1 RMS(Cart)= 0.00285079 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06812 -0.00014 -0.00050 0.00010 -0.00040 2.06772 R2 2.06577 -0.00012 -0.00062 0.00013 -0.00050 2.06527 R3 2.92963 0.00043 0.00129 0.00161 0.00290 2.93253 R4 2.59776 -0.00031 -0.00013 -0.00120 -0.00132 2.59644 R5 2.85341 -0.00042 0.00049 -0.00128 -0.00079 2.85262 R6 2.84269 -0.00024 0.00063 -0.00087 -0.00024 2.84245 R7 2.84359 -0.00025 0.00034 -0.00087 -0.00053 2.84307 R8 2.06119 -0.00012 -0.00042 -0.00002 -0.00044 2.06075 R9 2.06029 -0.00016 -0.00045 -0.00008 -0.00053 2.05975 R10 2.05778 -0.00016 -0.00052 0.00002 -0.00050 2.05728 R11 2.06130 0.00001 -0.00028 0.00016 -0.00012 2.06119 R12 2.06019 -0.00003 -0.00019 0.00004 -0.00014 2.06005 R13 2.06119 -0.00001 -0.00026 0.00012 -0.00014 2.06105 R14 2.06249 -0.00012 -0.00037 -0.00008 -0.00045 2.06204 R15 2.05824 -0.00015 -0.00050 0.00004 -0.00046 2.05777 R16 2.06035 -0.00017 -0.00049 -0.00005 -0.00054 2.05981 R17 1.82580 0.00056 0.00094 0.00030 0.00123 1.82704 A1 1.92162 0.00025 0.00287 0.00092 0.00379 1.92541 A2 1.85148 -0.00019 -0.00077 -0.00078 -0.00155 1.84993 A3 2.00150 -0.00014 -0.00118 0.00014 -0.00105 2.00045 A4 1.83448 -0.00020 -0.00076 -0.00063 -0.00140 1.83309 A5 1.91934 -0.00013 -0.00166 0.00010 -0.00156 1.91778 A6 1.92708 0.00040 0.00162 0.00016 0.00177 1.92885 A7 1.89921 -0.00008 -0.00053 -0.00051 -0.00104 1.89816 A8 1.89175 0.00011 0.00040 0.00019 0.00059 1.89234 A9 1.91752 -0.00008 -0.00016 -0.00102 -0.00118 1.91634 A10 1.92105 0.00000 0.00034 0.00056 0.00090 1.92195 A11 1.91283 0.00004 -0.00030 0.00023 -0.00007 1.91276 A12 1.92125 0.00001 0.00025 0.00053 0.00078 1.92203 A13 1.89857 -0.00004 -0.00082 0.00070 -0.00012 1.89846 A14 1.89745 -0.00005 -0.00067 0.00041 -0.00026 1.89719 A15 1.89539 -0.00037 -0.00203 -0.00019 -0.00222 1.89317 A16 1.92000 0.00008 0.00067 -0.00014 0.00053 1.92053 A17 1.91934 0.00020 0.00152 -0.00024 0.00128 1.92063 A18 1.93245 0.00017 0.00121 -0.00050 0.00071 1.93316 A19 1.90825 -0.00021 -0.00143 0.00011 -0.00132 1.90693 A20 1.90099 -0.00011 -0.00126 0.00020 -0.00105 1.89993 A21 1.90584 -0.00022 -0.00161 0.00031 -0.00130 1.90454 A22 1.91510 0.00015 0.00109 -0.00024 0.00085 1.91595 A23 1.91972 0.00024 0.00208 -0.00018 0.00190 1.92162 A24 1.91378 0.00015 0.00105 -0.00019 0.00087 1.91465 A25 1.90359 -0.00004 -0.00062 0.00050 -0.00012 1.90347 A26 1.89833 -0.00031 -0.00147 -0.00039 -0.00187 1.89647 A27 1.90072 -0.00007 -0.00074 0.00042 -0.00032 1.90040 A28 1.92905 0.00017 0.00136 -0.00009 0.00128 1.93032 A29 1.91444 0.00008 0.00058 -0.00009 0.00050 1.91494 A30 1.91735 0.00016 0.00082 -0.00033 0.00048 1.91783 A31 1.94230 0.00040 0.00205 0.00031 0.00236 1.94466 D1 -3.07651 -0.00008 0.00151 -0.00363 -0.00212 -3.07863 D2 -0.98754 -0.00006 0.00184 -0.00314 -0.00130 -0.98884 D3 1.11242 -0.00003 0.00230 -0.00299 -0.00069 1.11173 D4 -1.04085 0.00003 0.00406 -0.00323 0.00084 -1.04001 D5 1.04813 0.00005 0.00440 -0.00274 0.00166 1.04978 D6 -3.13510 0.00008 0.00485 -0.00258 0.00227 -3.13283 D7 1.02825 -0.00003 0.00249 -0.00339 -0.00090 1.02735 D8 3.11723 -0.00001 0.00282 -0.00290 -0.00008 3.11714 D9 -1.06600 0.00002 0.00327 -0.00275 0.00053 -1.06547 D10 -0.26192 0.00003 -0.00714 -0.00330 -0.01044 -0.27236 D11 -2.43846 -0.00010 -0.00873 -0.00472 -0.01344 -2.45190 D12 1.82818 -0.00001 -0.00776 -0.00410 -0.01186 1.81632 D13 1.09731 0.00007 0.00187 0.00373 0.00560 1.10291 D14 -3.09520 0.00012 0.00181 0.00420 0.00601 -3.08918 D15 -0.99136 0.00007 0.00168 0.00372 0.00541 -0.98595 D16 -0.97335 -0.00001 0.00151 0.00347 0.00498 -0.96836 D17 1.11732 0.00003 0.00145 0.00395 0.00540 1.12273 D18 -3.06202 -0.00002 0.00133 0.00347 0.00480 -3.05722 D19 -3.08871 -0.00005 0.00117 0.00231 0.00348 -3.08523 D20 -0.99804 -0.00001 0.00112 0.00279 0.00390 -0.99414 D21 1.10580 -0.00005 0.00099 0.00231 0.00329 1.10909 D22 1.08877 0.00001 0.00256 -0.00188 0.00067 1.08944 D23 -3.10187 -0.00001 0.00228 -0.00199 0.00029 -3.10158 D24 -1.01236 -0.00002 0.00186 -0.00191 -0.00005 -1.01241 D25 -3.11918 -0.00002 0.00234 -0.00206 0.00028 -3.11890 D26 -1.02664 -0.00004 0.00207 -0.00217 -0.00010 -1.02674 D27 1.06287 -0.00005 0.00165 -0.00209 -0.00044 1.06243 D28 -1.00886 0.00003 0.00236 -0.00107 0.00128 -1.00758 D29 1.08368 0.00002 0.00208 -0.00118 0.00090 1.08458 D30 -3.10999 0.00001 0.00166 -0.00110 0.00056 -3.10943 D31 -1.05350 -0.00005 -0.00207 0.00269 0.00062 -1.05288 D32 1.05163 -0.00005 -0.00167 0.00264 0.00097 1.05260 D33 3.14087 -0.00008 -0.00197 0.00225 0.00027 3.14114 D34 -3.13945 0.00007 -0.00113 0.00379 0.00266 -3.13679 D35 -1.03432 0.00007 -0.00073 0.00375 0.00302 -1.03131 D36 1.05492 0.00004 -0.00104 0.00336 0.00232 1.05724 D37 1.02849 0.00003 -0.00152 0.00261 0.00109 1.02958 D38 3.13362 0.00004 -0.00112 0.00257 0.00144 3.13506 D39 -1.06032 0.00001 -0.00143 0.00218 0.00075 -1.05958 Item Value Threshold Converged? Maximum Force 0.000563 0.000015 NO RMS Force 0.000161 0.000010 NO Maximum Displacement 0.011024 0.000060 NO RMS Displacement 0.002851 0.000040 NO Predicted change in Energy=-7.126769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353956 1.452141 -1.246839 2 1 0 -0.781865 0.951918 -2.120867 3 1 0 -0.791511 2.446375 -1.126567 4 7 0 -0.839928 0.646658 -0.012661 5 6 0 -0.356353 1.337857 1.239183 6 1 0 -0.812580 2.326902 1.292525 7 1 0 -0.652156 0.743012 2.103304 8 1 0 0.727185 1.429125 1.186143 9 6 0 -2.343401 0.606133 -0.033414 10 1 0 -2.676873 0.084093 -0.931173 11 1 0 -2.693884 0.076721 0.852737 12 1 0 -2.728416 1.626561 -0.028375 13 6 0 -0.283691 -0.750260 -0.064598 14 1 0 -0.634394 -1.239865 -0.974531 15 1 0 0.803681 -0.692855 -0.055145 16 1 0 -0.633406 -1.301926 0.808027 17 8 0 1.017019 1.542682 -1.253355 18 1 0 1.407375 0.943442 -1.903959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094191 0.000000 3 H 1.092895 1.795028 0.000000 4 N 1.551827 2.130982 2.117100 0.000000 5 C 2.488649 3.408804 2.648575 1.509541 0.000000 6 H 2.724686 3.680050 2.422132 2.127787 1.090504 7 H 3.437332 4.231322 3.654167 2.126465 1.089975 8 H 2.662479 3.666234 2.947857 2.122552 1.088668 9 C 2.479117 2.629718 2.643829 1.504162 2.470482 10 H 2.714248 2.399905 3.028719 2.129438 3.415725 11 H 3.431511 3.641993 3.626559 2.123887 2.684000 12 H 2.674535 2.936448 2.372703 2.127638 2.704946 13 C 2.500641 2.715479 3.406484 1.504486 2.462795 14 H 2.720239 2.477851 3.692718 2.127536 3.409177 15 H 2.713166 3.080007 3.680672 2.120743 2.672967 16 H 3.447529 3.698685 4.221067 2.124420 2.689072 17 O 1.373976 2.082681 2.025714 2.406332 2.853218 18 H 1.947529 2.199976 2.774571 2.952196 3.625692 6 7 8 9 10 6 H 0.000000 7 H 1.786563 0.000000 8 H 1.785551 1.792907 0.000000 9 C 2.657550 2.728482 3.404869 0.000000 10 H 3.667507 3.706980 4.228444 1.090734 0.000000 11 H 2.965811 2.485260 3.693761 1.090129 1.784006 12 H 2.430161 3.104122 3.668134 1.090658 1.787990 13 C 3.404472 2.658087 2.708495 2.466411 2.678510 14 H 4.230026 3.661310 3.694038 2.685911 2.434433 15 H 3.680685 2.973227 2.459563 3.404698 3.672237 16 H 3.665410 2.420716 3.074544 2.696813 3.020202 17 O 3.231708 3.833116 2.459278 3.695646 3.984484 18 H 4.130335 4.509989 3.201137 4.204882 4.285543 11 12 13 14 15 11 H 0.000000 12 H 1.783132 0.000000 13 C 2.708216 3.409879 0.000000 14 H 3.051854 3.673764 1.091185 0.000000 15 H 3.694518 4.225650 1.088927 1.792359 0.000000 16 H 2.479564 3.696576 1.090005 1.783638 1.783606 17 O 4.511704 3.941559 2.891811 3.247688 2.545358 18 H 5.017062 4.592302 3.018539 3.130413 2.541658 16 17 18 16 H 0.000000 17 O 3.881364 0.000000 18 H 4.069561 0.966826 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5526984 2.6808789 2.6744628 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9161143676 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= -0.000551 0.000691 -0.000890 Rot= 1.000000 -0.000020 -0.000111 -0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394705600 A.U. after 10 cycles NFock= 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221298 0.000016854 -0.000210101 2 1 -0.000041551 0.000025880 0.000032630 3 1 0.000024882 -0.000014424 0.000017991 4 7 -0.000211510 -0.000081639 0.000264088 5 6 -0.000051280 -0.000035752 -0.000152196 6 1 -0.000018901 0.000017401 0.000013103 7 1 0.000013759 -0.000015082 0.000040387 8 1 0.000027544 0.000003299 0.000000313 9 6 0.000176467 0.000012525 0.000010457 10 1 -0.000023425 -0.000004179 -0.000027252 11 1 -0.000020568 -0.000023563 0.000012395 12 1 -0.000010864 0.000015573 0.000006643 13 6 -0.000026692 0.000083436 0.000011965 14 1 0.000003270 -0.000014989 -0.000027643 15 1 0.000025055 -0.000020167 0.000011206 16 1 -0.000008534 -0.000023628 0.000008471 17 8 -0.000059453 0.000002306 -0.000070046 18 1 -0.000019497 0.000056148 0.000057588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264088 RMS 0.000075780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220827 RMS 0.000037131 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -7.74D-06 DEPred=-7.13D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.4270D+00 8.2782D-02 Trust test= 1.09D+00 RLast= 2.76D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00279 0.00354 0.00435 0.00545 0.00675 Eigenvalues --- 0.05002 0.05168 0.05380 0.05669 0.05849 Eigenvalues --- 0.06125 0.06158 0.06186 0.06245 0.06251 Eigenvalues --- 0.06275 0.11824 0.13806 0.14752 0.14890 Eigenvalues --- 0.15510 0.15532 0.15988 0.15994 0.16009 Eigenvalues --- 0.16082 0.16184 0.16314 0.16512 0.17118 Eigenvalues --- 0.26047 0.33609 0.34988 0.35626 0.36097 Eigenvalues --- 0.36900 0.37103 0.37218 0.37229 0.37230 Eigenvalues --- 0.37232 0.37275 0.37351 0.37401 0.37805 Eigenvalues --- 0.42727 0.50406 0.58405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-2.44084960D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29918 -0.19595 -0.11790 0.01467 Iteration 1 RMS(Cart)= 0.00142200 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06772 -0.00002 -0.00002 -0.00003 -0.00006 2.06767 R2 2.06527 -0.00002 -0.00003 -0.00005 -0.00008 2.06520 R3 2.93253 0.00022 0.00059 0.00071 0.00131 2.93384 R4 2.59644 -0.00007 -0.00037 -0.00010 -0.00047 2.59597 R5 2.85262 -0.00010 -0.00035 -0.00021 -0.00056 2.85206 R6 2.84245 -0.00012 -0.00025 -0.00019 -0.00044 2.84201 R7 2.84307 -0.00003 -0.00026 0.00002 -0.00024 2.84283 R8 2.06075 0.00002 0.00001 0.00003 0.00004 2.06080 R9 2.05975 0.00004 -0.00001 0.00009 0.00009 2.05984 R10 2.05728 0.00003 0.00002 0.00006 0.00008 2.05737 R11 2.06119 0.00003 0.00005 0.00002 0.00008 2.06126 R12 2.06005 0.00003 0.00002 0.00005 0.00007 2.06012 R13 2.06105 0.00002 0.00004 0.00000 0.00003 2.06108 R14 2.06204 0.00003 0.00000 0.00005 0.00005 2.06209 R15 2.05777 0.00002 0.00004 0.00002 0.00006 2.05783 R16 2.05981 0.00002 -0.00001 0.00006 0.00005 2.05986 R17 1.82704 -0.00008 0.00000 -0.00007 -0.00007 1.82697 A1 1.92541 0.00001 0.00019 -0.00002 0.00017 1.92558 A2 1.84993 -0.00004 -0.00022 -0.00003 -0.00025 1.84968 A3 2.00045 0.00002 0.00016 0.00056 0.00073 2.00118 A4 1.83309 -0.00004 -0.00021 -0.00047 -0.00068 1.83241 A5 1.91778 -0.00005 -0.00029 -0.00014 -0.00043 1.91735 A6 1.92885 0.00009 0.00032 0.00002 0.00035 1.92920 A7 1.89816 -0.00001 -0.00019 -0.00007 -0.00026 1.89790 A8 1.89234 0.00000 0.00011 -0.00022 -0.00011 1.89222 A9 1.91634 0.00000 -0.00033 0.00021 -0.00012 1.91622 A10 1.92195 0.00000 0.00016 0.00008 0.00024 1.92218 A11 1.91276 0.00001 0.00007 0.00008 0.00015 1.91292 A12 1.92203 -0.00001 0.00018 -0.00009 0.00009 1.92212 A13 1.89846 0.00000 0.00023 -0.00016 0.00007 1.89853 A14 1.89719 0.00003 0.00013 0.00016 0.00029 1.89748 A15 1.89317 0.00000 -0.00008 0.00002 -0.00006 1.89311 A16 1.92053 -0.00001 -0.00005 -0.00004 -0.00010 1.92044 A17 1.92063 0.00000 -0.00007 0.00008 0.00001 1.92064 A18 1.93316 -0.00002 -0.00014 -0.00006 -0.00021 1.93295 A19 1.90693 0.00002 0.00005 0.00005 0.00010 1.90704 A20 1.89993 0.00002 0.00011 -0.00005 0.00006 1.89999 A21 1.90454 0.00000 0.00009 -0.00011 -0.00001 1.90452 A22 1.91595 -0.00001 -0.00008 0.00001 -0.00008 1.91587 A23 1.92162 -0.00001 -0.00008 0.00005 -0.00004 1.92158 A24 1.91465 -0.00001 -0.00007 0.00005 -0.00003 1.91462 A25 1.90347 0.00000 0.00018 -0.00015 0.00004 1.90351 A26 1.89647 0.00003 -0.00013 0.00042 0.00029 1.89675 A27 1.90040 0.00001 0.00015 -0.00005 0.00010 1.90050 A28 1.93032 -0.00001 -0.00002 -0.00007 -0.00009 1.93023 A29 1.91494 -0.00001 -0.00005 -0.00006 -0.00012 1.91482 A30 1.91783 -0.00002 -0.00013 -0.00007 -0.00020 1.91763 A31 1.94466 0.00003 0.00005 0.00025 0.00031 1.94497 D1 -3.07863 0.00003 -0.00078 0.00224 0.00146 -3.07718 D2 -0.98884 0.00003 -0.00064 0.00217 0.00153 -0.98731 D3 1.11173 0.00003 -0.00055 0.00205 0.00150 1.11322 D4 -1.04001 0.00000 -0.00075 0.00198 0.00123 -1.03878 D5 1.04978 0.00000 -0.00061 0.00191 0.00130 1.05108 D6 -3.13283 0.00000 -0.00053 0.00180 0.00127 -3.13156 D7 1.02735 -0.00002 -0.00105 0.00156 0.00051 1.02786 D8 3.11714 -0.00002 -0.00090 0.00149 0.00058 3.11773 D9 -1.06547 -0.00003 -0.00082 0.00137 0.00055 -1.06492 D10 -0.27236 -0.00001 -0.00317 -0.00018 -0.00335 -0.27571 D11 -2.45190 0.00000 -0.00332 -0.00047 -0.00379 -2.45569 D12 1.81632 0.00002 -0.00308 0.00018 -0.00291 1.81341 D13 1.10291 0.00001 0.00110 0.00154 0.00265 1.10556 D14 -3.08918 0.00001 0.00125 0.00150 0.00275 -3.08644 D15 -0.98595 0.00001 0.00110 0.00153 0.00263 -0.98332 D16 -0.96836 0.00001 0.00100 0.00181 0.00280 -0.96556 D17 1.12273 0.00001 0.00114 0.00176 0.00290 1.12563 D18 -3.05722 0.00000 0.00099 0.00179 0.00278 -3.05444 D19 -3.08523 0.00000 0.00063 0.00181 0.00244 -3.08279 D20 -0.99414 0.00001 0.00077 0.00176 0.00254 -0.99160 D21 1.10909 0.00000 0.00063 0.00180 0.00242 1.11152 D22 1.08944 0.00000 -0.00052 0.00007 -0.00045 1.08900 D23 -3.10158 0.00000 -0.00053 0.00008 -0.00045 -3.10202 D24 -1.01241 0.00000 -0.00050 0.00005 -0.00046 -1.01286 D25 -3.11890 -0.00001 -0.00059 -0.00010 -0.00069 -3.11960 D26 -1.02674 -0.00001 -0.00060 -0.00009 -0.00069 -1.02743 D27 1.06243 -0.00001 -0.00058 -0.00013 -0.00070 1.06173 D28 -1.00758 0.00000 -0.00029 0.00000 -0.00029 -1.00787 D29 1.08458 0.00000 -0.00030 0.00001 -0.00029 1.08429 D30 -3.10943 0.00000 -0.00027 -0.00003 -0.00030 -3.10973 D31 -1.05288 0.00000 0.00048 0.00170 0.00218 -1.05070 D32 1.05260 0.00000 0.00049 0.00177 0.00226 1.05487 D33 3.14114 0.00000 0.00035 0.00190 0.00225 -3.13980 D34 -3.13679 0.00001 0.00087 0.00161 0.00248 -3.13430 D35 -1.03131 0.00001 0.00088 0.00168 0.00256 -1.02874 D36 1.05724 0.00001 0.00074 0.00180 0.00254 1.05978 D37 1.02958 0.00000 0.00052 0.00151 0.00203 1.03161 D38 3.13506 0.00001 0.00053 0.00158 0.00211 3.13717 D39 -1.05958 0.00001 0.00038 0.00171 0.00209 -1.05749 Item Value Threshold Converged? Maximum Force 0.000221 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.004938 0.000060 NO RMS Displacement 0.001422 0.000040 NO Predicted change in Energy=-4.764302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353781 1.452305 -1.247213 2 1 0 -0.783031 0.952744 -2.120925 3 1 0 -0.790558 2.446692 -1.125748 4 7 0 -0.840034 0.646593 -0.012424 5 6 0 -0.356388 1.338032 1.238901 6 1 0 -0.814656 2.326092 1.293449 7 1 0 -0.649542 0.742225 2.103320 8 1 0 0.726923 1.431631 1.184417 9 6 0 -2.343272 0.606136 -0.033409 10 1 0 -2.676750 0.084405 -0.931394 11 1 0 -2.693974 0.076427 0.852527 12 1 0 -2.728242 1.626598 -0.028073 13 6 0 -0.283766 -0.750178 -0.064332 14 1 0 -0.632608 -1.239097 -0.975380 15 1 0 0.803632 -0.693118 -0.052541 16 1 0 -0.635278 -1.302651 0.807093 17 8 0 1.016967 1.542475 -1.254455 18 1 0 1.407209 0.941402 -1.903380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094162 0.000000 3 H 1.092855 1.795080 0.000000 4 N 1.552520 2.131374 2.117143 0.000000 5 C 2.488741 3.408651 2.647489 1.509243 0.000000 6 H 2.725963 3.680358 2.422322 2.127596 1.090527 7 H 3.437697 4.231594 3.654036 2.126454 1.090021 8 H 2.661048 3.665321 2.944480 2.122279 1.088711 9 C 2.479395 2.629109 2.644196 1.503928 2.470253 10 H 2.714235 2.398993 3.029173 2.129339 3.415529 11 H 3.431975 3.641573 3.626944 2.123752 2.684258 12 H 2.674836 2.935635 2.373198 2.127436 2.704475 13 C 2.501009 2.716392 3.406380 1.504360 2.462582 14 H 2.719427 2.477713 3.692234 2.127472 3.408948 15 H 2.714717 3.082949 3.681253 2.120866 2.671898 16 H 3.448072 3.698909 4.221085 2.124403 2.690250 17 O 1.373729 2.082917 2.025172 2.407010 2.853897 18 H 1.947476 2.201046 2.775030 2.951733 3.625124 6 7 8 9 10 6 H 0.000000 7 H 1.786558 0.000000 8 H 1.785613 1.792852 0.000000 9 C 2.656213 2.729991 3.404502 0.000000 10 H 3.666399 3.708340 4.228080 1.090774 0.000000 11 H 2.964328 2.487463 3.694491 1.090167 1.784022 12 H 2.428482 3.105792 3.666921 1.090676 1.788015 13 C 3.404241 2.657023 2.709457 2.466193 2.678562 14 H 4.229811 3.661191 3.694027 2.686739 2.435592 15 H 3.680513 2.969791 2.459778 3.404619 3.672870 16 H 3.665583 2.421141 3.078029 2.695766 3.018919 17 O 3.234303 3.833054 2.458559 3.695793 3.984203 18 H 4.132042 4.508164 3.199626 4.204201 4.284614 11 12 13 14 15 11 H 0.000000 12 H 1.783160 0.000000 13 C 2.707953 3.409669 0.000000 14 H 3.053044 3.674409 1.091211 0.000000 15 H 3.693859 4.225614 1.088957 1.792347 0.000000 16 H 2.478337 3.695741 1.090031 1.783608 1.783525 17 O 4.512178 3.941786 2.892154 3.245938 2.547152 18 H 5.016264 4.592192 3.017107 3.126757 2.541961 16 17 18 16 H 0.000000 17 O 3.882606 0.000000 18 H 4.068684 0.966789 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5529657 2.6805881 2.6740195 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9126203548 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000024 0.000051 -0.000223 Rot= 1.000000 0.000060 -0.000048 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706204 A.U. after 9 cycles NFock= 9 Conv=0.27D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069808 0.000033982 -0.000008261 2 1 0.000003774 0.000000291 0.000008061 3 1 0.000002415 0.000001036 -0.000022285 4 7 -0.000084889 -0.000038447 0.000046523 5 6 -0.000003714 0.000005537 -0.000030303 6 1 -0.000003166 0.000007914 0.000011920 7 1 0.000001900 -0.000005332 0.000015126 8 1 0.000009824 -0.000000301 0.000009371 9 6 0.000077314 -0.000003504 0.000012321 10 1 -0.000014641 0.000001406 -0.000006149 11 1 -0.000017569 -0.000006201 0.000000643 12 1 -0.000015271 0.000002532 0.000000660 13 6 -0.000004103 0.000013149 0.000003773 14 1 0.000000065 -0.000011803 -0.000013785 15 1 0.000011207 -0.000000755 -0.000001875 16 1 -0.000006556 -0.000008517 0.000004453 17 8 -0.000013417 -0.000012892 -0.000046821 18 1 -0.000012981 0.000021904 0.000016627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084889 RMS 0.000023725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080124 RMS 0.000014236 Search for a local minimum. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -6.04D-07 DEPred=-4.76D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.28D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00274 0.00349 0.00421 0.00526 0.00643 Eigenvalues --- 0.05014 0.05168 0.05336 0.05692 0.06016 Eigenvalues --- 0.06124 0.06157 0.06189 0.06244 0.06257 Eigenvalues --- 0.06336 0.11945 0.13772 0.14528 0.14874 Eigenvalues --- 0.15224 0.15507 0.15981 0.15995 0.16013 Eigenvalues --- 0.16103 0.16169 0.16337 0.16570 0.17180 Eigenvalues --- 0.25675 0.33856 0.34403 0.35591 0.36092 Eigenvalues --- 0.36915 0.37114 0.37220 0.37228 0.37231 Eigenvalues --- 0.37237 0.37288 0.37357 0.37535 0.37714 Eigenvalues --- 0.42315 0.49262 0.56979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.33949084D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06977 0.00524 -0.03929 -0.03894 0.00322 Iteration 1 RMS(Cart)= 0.00032301 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06767 -0.00001 0.00000 -0.00002 -0.00001 2.06765 R2 2.06520 0.00000 0.00001 0.00001 0.00001 2.06521 R3 2.93384 0.00008 0.00020 0.00017 0.00037 2.93421 R4 2.59597 -0.00003 -0.00012 -0.00003 -0.00015 2.59582 R5 2.85206 0.00001 -0.00014 0.00007 -0.00007 2.85199 R6 2.84201 -0.00003 -0.00011 -0.00006 -0.00017 2.84184 R7 2.84283 0.00001 -0.00009 0.00006 -0.00003 2.84280 R8 2.06080 0.00001 0.00001 0.00001 0.00003 2.06082 R9 2.05984 0.00001 0.00001 0.00003 0.00004 2.05988 R10 2.05737 0.00001 0.00002 0.00002 0.00004 2.05740 R11 2.06126 0.00001 0.00002 0.00001 0.00004 2.06130 R12 2.06012 0.00001 0.00001 0.00002 0.00003 2.06015 R13 2.06108 0.00001 0.00002 0.00001 0.00003 2.06111 R14 2.06209 0.00002 0.00001 0.00003 0.00005 2.06213 R15 2.05783 0.00001 0.00002 0.00001 0.00004 2.05787 R16 2.05986 0.00001 0.00001 0.00002 0.00003 2.05989 R17 1.82697 -0.00003 -0.00002 -0.00002 -0.00004 1.82693 A1 1.92558 0.00000 0.00000 -0.00005 -0.00005 1.92553 A2 1.84968 -0.00002 -0.00005 -0.00015 -0.00020 1.84947 A3 2.00118 -0.00002 0.00011 -0.00017 -0.00006 2.00112 A4 1.83241 0.00001 -0.00008 0.00016 0.00008 1.83249 A5 1.91735 -0.00002 -0.00005 0.00011 0.00006 1.91741 A6 1.92920 0.00005 0.00005 0.00012 0.00018 1.92938 A7 1.89790 0.00000 -0.00005 0.00001 -0.00004 1.89786 A8 1.89222 0.00000 0.00001 0.00002 0.00003 1.89225 A9 1.91622 -0.00001 -0.00009 -0.00002 -0.00011 1.91611 A10 1.92218 0.00000 0.00005 0.00003 0.00008 1.92227 A11 1.91292 0.00000 0.00004 0.00000 0.00004 1.91295 A12 1.92212 0.00000 0.00004 -0.00004 0.00001 1.92213 A13 1.89853 0.00001 0.00008 0.00004 0.00012 1.89865 A14 1.89748 0.00000 0.00007 -0.00002 0.00005 1.89753 A15 1.89311 0.00001 0.00002 0.00003 0.00005 1.89316 A16 1.92044 -0.00001 -0.00004 -0.00003 -0.00007 1.92037 A17 1.92064 -0.00001 -0.00005 0.00004 -0.00002 1.92062 A18 1.93295 -0.00001 -0.00008 -0.00005 -0.00013 1.93282 A19 1.90704 0.00001 0.00005 0.00003 0.00009 1.90712 A20 1.89999 0.00002 0.00006 0.00007 0.00012 1.90011 A21 1.90452 0.00001 0.00006 0.00004 0.00010 1.90462 A22 1.91587 -0.00001 -0.00005 -0.00005 -0.00010 1.91577 A23 1.92158 -0.00001 -0.00007 -0.00005 -0.00013 1.92146 A24 1.91462 -0.00001 -0.00004 -0.00003 -0.00008 1.91455 A25 1.90351 0.00001 0.00006 0.00000 0.00006 1.90357 A26 1.89675 0.00000 0.00002 0.00000 0.00003 1.89678 A27 1.90050 0.00000 0.00006 -0.00004 0.00002 1.90053 A28 1.93023 -0.00001 -0.00004 -0.00001 -0.00006 1.93017 A29 1.91482 -0.00001 -0.00003 -0.00001 -0.00004 1.91478 A30 1.91763 0.00000 -0.00006 0.00005 -0.00001 1.91761 A31 1.94497 0.00000 -0.00001 0.00005 0.00004 1.94501 D1 -3.07718 0.00000 -0.00014 -0.00004 -0.00018 -3.07736 D2 -0.98731 0.00000 -0.00011 0.00002 -0.00009 -0.98741 D3 1.11322 0.00000 -0.00010 -0.00003 -0.00013 1.11309 D4 -1.03878 -0.00001 -0.00021 -0.00008 -0.00029 -1.03907 D5 1.05108 -0.00001 -0.00018 -0.00003 -0.00020 1.05088 D6 -3.13156 -0.00001 -0.00017 -0.00007 -0.00024 -3.13180 D7 1.02786 0.00000 -0.00028 0.00020 -0.00008 1.02778 D8 3.11773 0.00001 -0.00025 0.00026 0.00001 3.11773 D9 -1.06492 0.00000 -0.00024 0.00021 -0.00003 -1.06495 D10 -0.27571 -0.00001 -0.00076 0.00001 -0.00075 -0.27646 D11 -2.45569 0.00002 -0.00080 0.00012 -0.00068 -2.45637 D12 1.81341 -0.00001 -0.00071 -0.00021 -0.00092 1.81249 D13 1.10556 0.00001 0.00042 0.00015 0.00057 1.10613 D14 -3.08644 0.00000 0.00046 0.00013 0.00059 -3.08585 D15 -0.98332 0.00000 0.00042 0.00007 0.00049 -0.98283 D16 -0.96556 0.00000 0.00041 0.00010 0.00052 -0.96504 D17 1.12563 0.00000 0.00046 0.00008 0.00054 1.12616 D18 -3.05444 0.00000 0.00041 0.00002 0.00044 -3.05400 D19 -3.08279 0.00000 0.00030 0.00013 0.00043 -3.08236 D20 -0.99160 0.00000 0.00035 0.00010 0.00045 -0.99115 D21 1.11152 0.00000 0.00031 0.00004 0.00035 1.11186 D22 1.08900 -0.00001 -0.00022 -0.00020 -0.00042 1.08857 D23 -3.10202 -0.00001 -0.00022 -0.00020 -0.00042 -3.10245 D24 -1.01286 0.00000 -0.00020 -0.00018 -0.00039 -1.01325 D25 -3.11960 0.00000 -0.00025 -0.00016 -0.00041 -3.12001 D26 -1.02743 0.00000 -0.00025 -0.00016 -0.00041 -1.02785 D27 1.06173 0.00000 -0.00023 -0.00014 -0.00038 1.06135 D28 -1.00787 0.00000 -0.00015 -0.00016 -0.00031 -1.00818 D29 1.08429 0.00000 -0.00015 -0.00016 -0.00031 1.08398 D30 -3.10973 0.00000 -0.00013 -0.00014 -0.00027 -3.11000 D31 -1.05070 0.00000 0.00034 0.00014 0.00048 -1.05022 D32 1.05487 0.00000 0.00033 0.00013 0.00047 1.05533 D33 -3.13980 0.00000 0.00031 0.00017 0.00048 -3.13932 D34 -3.13430 0.00000 0.00043 0.00015 0.00058 -3.13373 D35 -1.02874 0.00000 0.00043 0.00014 0.00057 -1.02818 D36 1.05978 0.00000 0.00040 0.00018 0.00058 1.06036 D37 1.03161 0.00000 0.00032 0.00013 0.00045 1.03206 D38 3.13717 0.00000 0.00032 0.00012 0.00043 3.13761 D39 -1.05749 0.00000 0.00029 0.00016 0.00045 -1.05704 Item Value Threshold Converged? Maximum Force 0.000080 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.001062 0.000060 NO RMS Displacement 0.000323 0.000040 NO Predicted change in Energy=-4.974058D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353721 1.452349 -1.247324 2 1 0 -0.782967 0.952537 -2.120886 3 1 0 -0.790622 2.446719 -1.126119 4 7 0 -0.840090 0.646618 -0.012344 5 6 0 -0.356350 1.338087 1.238886 6 1 0 -0.814926 2.325999 1.293794 7 1 0 -0.648981 0.742085 2.103376 8 1 0 0.726937 1.432064 1.184176 9 6 0 -2.343236 0.606164 -0.033342 10 1 0 -2.676808 0.084761 -0.931507 11 1 0 -2.694070 0.076144 0.852375 12 1 0 -2.728319 1.626598 -0.027678 13 6 0 -0.283815 -0.750133 -0.064318 14 1 0 -0.632246 -1.238918 -0.975624 15 1 0 0.803599 -0.693110 -0.052068 16 1 0 -0.635691 -1.302820 0.806842 17 8 0 1.016939 1.542613 -1.254737 18 1 0 1.407215 0.940955 -1.903067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094155 0.000000 3 H 1.092861 1.795049 0.000000 4 N 1.552717 2.131384 2.117382 0.000000 5 C 2.488836 3.408625 2.647812 1.509209 0.000000 6 H 2.726399 3.680687 2.423044 2.127663 1.090541 7 H 3.437854 4.231623 3.654515 2.126478 1.090043 8 H 2.660907 3.665132 2.944482 2.122301 1.088731 9 C 2.479506 2.629117 2.644317 1.503838 2.470222 10 H 2.714179 2.398811 3.028930 2.129337 3.415547 11 H 3.432187 3.641519 3.627282 2.123775 2.684553 12 H 2.675185 2.936030 2.373571 2.127441 2.704379 13 C 2.501063 2.716194 3.406484 1.504346 2.462573 14 H 2.719249 2.477260 3.692107 2.127523 3.408977 15 H 2.714962 3.083075 3.681528 2.120887 2.671667 16 H 3.448197 3.698637 4.221301 2.124418 2.690554 17 O 1.373649 2.082802 2.025148 2.407260 2.854104 18 H 1.947413 2.201017 2.775150 2.951584 3.624879 6 7 8 9 10 6 H 0.000000 7 H 1.786546 0.000000 8 H 1.785631 1.792805 0.000000 9 C 2.656098 2.730301 3.404472 0.000000 10 H 3.666295 3.708730 4.228099 1.090794 0.000000 11 H 2.964436 2.488146 3.694848 1.090184 1.783986 12 H 2.428276 3.106027 3.666774 1.090691 1.787966 13 C 3.404282 2.656870 2.709675 2.466114 2.678709 14 H 4.229925 3.661269 3.694084 2.686952 2.436044 15 H 3.680487 2.969126 2.459785 3.404561 3.673109 16 H 3.665730 2.421325 3.078754 2.695522 3.018840 17 O 3.234877 3.833152 2.458581 3.695879 3.984166 18 H 4.132333 4.507669 3.199225 4.204027 4.284418 11 12 13 14 15 11 H 0.000000 12 H 1.783136 0.000000 13 C 2.707838 3.409662 0.000000 14 H 3.053209 3.674685 1.091235 0.000000 15 H 3.693704 4.225646 1.088976 1.792348 0.000000 16 H 2.478011 3.695539 1.090046 1.783614 1.783544 17 O 4.512431 3.942040 2.892359 3.245709 2.547623 18 H 5.016064 4.592367 3.016680 3.125924 2.541795 16 17 18 16 H 0.000000 17 O 3.883012 0.000000 18 H 4.068366 0.966768 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5529527 2.6803813 2.6738433 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9082706180 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000022 0.000087 -0.000079 Rot= 1.000000 0.000007 -0.000017 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706252 A.U. after 8 cycles NFock= 8 Conv=0.47D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008807 0.000002079 -0.000015298 2 1 -0.000003234 0.000001110 0.000001602 3 1 0.000010123 -0.000006105 -0.000002073 4 7 -0.000028055 -0.000001307 0.000004735 5 6 0.000007772 0.000004740 0.000011169 6 1 -0.000002067 -0.000001519 -0.000001325 7 1 -0.000002728 -0.000001524 0.000002621 8 1 -0.000001689 -0.000002121 0.000000494 9 6 0.000013096 -0.000000260 0.000002312 10 1 -0.000000909 0.000001574 0.000000429 11 1 -0.000002537 -0.000001285 -0.000000408 12 1 -0.000001624 -0.000001463 0.000001096 13 6 0.000007319 -0.000005003 0.000003162 14 1 -0.000002092 -0.000000185 -0.000001569 15 1 0.000000854 -0.000000378 -0.000000815 16 1 -0.000001057 -0.000001170 -0.000000194 17 8 0.000003167 0.000003998 -0.000005990 18 1 -0.000005146 0.000008820 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028055 RMS 0.000006064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026388 RMS 0.000004992 Search for a local minimum. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -4.85D-08 DEPred=-4.97D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 2.87D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00284 0.00352 0.00443 0.00544 0.00626 Eigenvalues --- 0.04976 0.05180 0.05295 0.05692 0.06119 Eigenvalues --- 0.06122 0.06156 0.06189 0.06246 0.06269 Eigenvalues --- 0.06638 0.11831 0.13818 0.14580 0.14940 Eigenvalues --- 0.15126 0.15557 0.15986 0.16006 0.16046 Eigenvalues --- 0.16119 0.16127 0.16350 0.16679 0.17243 Eigenvalues --- 0.25453 0.33353 0.33879 0.35638 0.35896 Eigenvalues --- 0.36812 0.37045 0.37214 0.37229 0.37232 Eigenvalues --- 0.37251 0.37274 0.37357 0.37470 0.37575 Eigenvalues --- 0.41627 0.47024 0.55848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.06475 -0.02966 -0.05885 0.01529 0.00848 Iteration 1 RMS(Cart)= 0.00008646 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06765 0.00000 0.00000 0.00001 0.00000 2.06766 R2 2.06521 -0.00001 0.00000 -0.00001 -0.00001 2.06520 R3 2.93421 0.00003 0.00003 0.00002 0.00005 2.93426 R4 2.59582 0.00000 0.00000 -0.00001 -0.00001 2.59581 R5 2.85199 0.00001 0.00001 0.00002 0.00003 2.85202 R6 2.84184 -0.00001 -0.00001 -0.00004 -0.00005 2.84179 R7 2.84280 0.00001 0.00001 0.00002 0.00003 2.84283 R8 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R9 2.05988 0.00000 0.00001 0.00000 0.00001 2.05989 R10 2.05740 0.00000 0.00001 -0.00001 0.00000 2.05740 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06131 R12 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R13 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R14 2.06213 0.00000 0.00001 0.00000 0.00001 2.06214 R15 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R16 2.05989 0.00000 0.00001 0.00000 0.00000 2.05989 R17 1.82693 -0.00001 -0.00002 0.00000 -0.00001 1.82692 A1 1.92553 0.00000 -0.00003 0.00002 -0.00001 1.92553 A2 1.84947 -0.00001 0.00000 0.00000 0.00000 1.84947 A3 2.00112 0.00000 0.00002 0.00001 0.00004 2.00115 A4 1.83249 0.00000 0.00000 -0.00002 -0.00002 1.83247 A5 1.91741 -0.00001 -0.00001 -0.00003 -0.00004 1.91737 A6 1.92938 0.00002 0.00002 0.00001 0.00003 1.92941 A7 1.89786 0.00000 0.00000 0.00002 0.00002 1.89787 A8 1.89225 0.00000 -0.00001 0.00001 0.00001 1.89226 A9 1.91611 0.00000 0.00001 -0.00003 -0.00002 1.91609 A10 1.92227 0.00000 0.00000 0.00000 0.00000 1.92226 A11 1.91295 0.00000 0.00000 -0.00001 -0.00001 1.91294 A12 1.92213 0.00000 -0.00001 0.00002 0.00001 1.92214 A13 1.89865 0.00000 0.00000 -0.00001 -0.00001 1.89863 A14 1.89753 0.00000 0.00001 -0.00001 0.00000 1.89753 A15 1.89316 0.00000 0.00001 -0.00001 0.00000 1.89316 A16 1.92037 0.00000 -0.00001 0.00000 0.00000 1.92037 A17 1.92062 0.00000 0.00000 0.00002 0.00002 1.92065 A18 1.93282 0.00000 -0.00001 0.00000 0.00000 1.93281 A19 1.90712 0.00000 0.00001 0.00000 0.00001 1.90713 A20 1.90011 0.00000 0.00001 0.00001 0.00002 1.90014 A21 1.90462 0.00000 0.00000 0.00002 0.00002 1.90465 A22 1.91577 0.00000 -0.00001 -0.00001 -0.00002 1.91575 A23 1.92146 0.00000 -0.00001 -0.00001 -0.00002 1.92143 A24 1.91455 0.00000 0.00000 -0.00001 -0.00002 1.91453 A25 1.90357 0.00000 0.00000 0.00000 -0.00001 1.90356 A26 1.89678 0.00000 0.00002 -0.00003 0.00000 1.89678 A27 1.90053 0.00000 0.00000 -0.00001 -0.00001 1.90052 A28 1.93017 0.00000 -0.00001 0.00001 0.00000 1.93017 A29 1.91478 0.00000 -0.00001 0.00000 0.00000 1.91477 A30 1.91761 0.00000 0.00000 0.00003 0.00003 1.91764 A31 1.94501 0.00000 0.00000 -0.00003 -0.00003 1.94498 D1 -3.07736 0.00000 0.00013 -0.00004 0.00009 -3.07727 D2 -0.98741 0.00000 0.00012 -0.00002 0.00010 -0.98731 D3 1.11309 0.00000 0.00011 -0.00001 0.00010 1.11320 D4 -1.03907 0.00000 0.00009 -0.00002 0.00007 -1.03900 D5 1.05088 0.00000 0.00009 -0.00001 0.00008 1.05097 D6 -3.13180 0.00000 0.00008 0.00001 0.00009 -3.13172 D7 1.02778 0.00000 0.00009 -0.00006 0.00002 1.02781 D8 3.11773 0.00000 0.00008 -0.00005 0.00004 3.11777 D9 -1.06495 0.00000 0.00007 -0.00004 0.00004 -1.06491 D10 -0.27646 0.00000 -0.00009 0.00035 0.00025 -0.27620 D11 -2.45637 0.00001 -0.00006 0.00033 0.00027 -2.45610 D12 1.81249 0.00000 -0.00006 0.00037 0.00030 1.81279 D13 1.10613 0.00000 0.00004 -0.00008 -0.00004 1.10608 D14 -3.08585 0.00000 0.00003 -0.00009 -0.00006 -3.08591 D15 -0.98283 0.00000 0.00003 -0.00009 -0.00006 -0.98290 D16 -0.96504 0.00000 0.00005 -0.00011 -0.00006 -0.96510 D17 1.12616 0.00000 0.00004 -0.00011 -0.00007 1.12609 D18 -3.05400 0.00000 0.00004 -0.00012 -0.00008 -3.05409 D19 -3.08236 0.00000 0.00006 -0.00012 -0.00006 -3.08242 D20 -0.99115 0.00000 0.00005 -0.00012 -0.00008 -0.99123 D21 1.11186 0.00000 0.00005 -0.00013 -0.00008 1.11178 D22 1.08857 0.00000 0.00000 -0.00015 -0.00015 1.08842 D23 -3.10245 0.00000 0.00000 -0.00015 -0.00015 -3.10260 D24 -1.01325 0.00000 0.00000 -0.00014 -0.00014 -1.01339 D25 -3.12001 0.00000 -0.00001 -0.00012 -0.00013 -3.12014 D26 -1.02785 0.00000 0.00000 -0.00012 -0.00013 -1.02797 D27 1.06135 0.00000 0.00000 -0.00012 -0.00012 1.06123 D28 -1.00818 0.00000 -0.00001 -0.00013 -0.00014 -1.00832 D29 1.08398 0.00000 -0.00001 -0.00013 -0.00014 1.08385 D30 -3.11000 0.00000 -0.00001 -0.00012 -0.00013 -3.11013 D31 -1.05022 0.00000 0.00005 -0.00005 -0.00001 -1.05022 D32 1.05533 0.00000 0.00005 -0.00006 -0.00001 1.05532 D33 -3.13932 0.00000 0.00006 -0.00005 0.00001 -3.13931 D34 -3.13373 0.00000 0.00003 -0.00004 -0.00001 -3.13374 D35 -1.02818 0.00000 0.00004 -0.00005 -0.00002 -1.02820 D36 1.06036 0.00000 0.00005 -0.00004 0.00001 1.06036 D37 1.03206 0.00000 0.00004 -0.00004 0.00000 1.03206 D38 3.13761 0.00000 0.00004 -0.00005 -0.00001 3.13760 D39 -1.05704 0.00000 0.00005 -0.00004 0.00001 -1.05703 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000462 0.000060 NO RMS Displacement 0.000086 0.000040 NO Predicted change in Energy=-4.525082D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353691 1.452318 -1.247341 2 1 0 -0.783006 0.952541 -2.120891 3 1 0 -0.790527 2.446706 -1.126111 4 7 0 -0.840095 0.646614 -0.012326 5 6 0 -0.356372 1.338099 1.238921 6 1 0 -0.814910 2.326033 1.293770 7 1 0 -0.649084 0.742136 2.103415 8 1 0 0.726923 1.432003 1.184264 9 6 0 -2.343217 0.606160 -0.033344 10 1 0 -2.676789 0.084864 -0.931573 11 1 0 -2.694083 0.076033 0.852300 12 1 0 -2.728328 1.626585 -0.027569 13 6 0 -0.283801 -0.750146 -0.064271 14 1 0 -0.632225 -1.238943 -0.975577 15 1 0 0.803613 -0.693108 -0.052020 16 1 0 -0.635698 -1.302819 0.806891 17 8 0 1.016965 1.542562 -1.254791 18 1 0 1.407174 0.941074 -1.903312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094156 0.000000 3 H 1.092854 1.795041 0.000000 4 N 1.552742 2.131407 2.117382 0.000000 5 C 2.488885 3.408666 2.647805 1.509225 0.000000 6 H 2.726416 3.680680 2.423010 2.127668 1.090541 7 H 3.437904 4.231663 3.654505 2.126493 1.090048 8 H 2.660985 3.665217 2.944505 2.122313 1.088731 9 C 2.479513 2.629086 2.644352 1.503813 2.470211 10 H 2.714116 2.398699 3.028882 2.129324 3.415549 11 H 3.432213 3.641476 3.627358 2.123773 2.684618 12 H 2.675278 2.936087 2.373703 2.127439 2.704329 13 C 2.501076 2.716253 3.406484 1.504360 2.462588 14 H 2.719250 2.477313 3.692117 2.127531 3.408994 15 H 2.714957 3.083139 3.681492 2.120897 2.671683 16 H 3.448213 3.698683 4.221304 2.124425 2.690561 17 O 1.373643 2.082822 2.025108 2.407304 2.854200 18 H 1.947386 2.200990 2.775042 2.951737 3.625100 6 7 8 9 10 6 H 0.000000 7 H 1.786548 0.000000 8 H 1.785646 1.792806 0.000000 9 C 2.656109 2.730259 3.404460 0.000000 10 H 3.666276 3.708740 4.228097 1.090796 0.000000 11 H 2.964571 2.488172 3.694879 1.090186 1.783979 12 H 2.428236 3.105898 3.666764 1.090693 1.787955 13 C 3.404295 2.656916 2.709645 2.466113 2.678777 14 H 4.229937 3.661305 3.694070 2.686950 2.436113 15 H 3.680486 2.969201 2.459751 3.404553 3.673153 16 H 3.665752 2.421362 3.078701 2.695517 3.018936 17 O 3.234928 3.833269 2.458727 3.695890 3.984115 18 H 4.132445 4.507952 3.199512 4.204091 4.284405 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.707791 3.409678 0.000000 14 H 3.053122 3.674727 1.091238 0.000000 15 H 3.693676 4.225657 1.088977 1.792352 0.000000 16 H 2.477951 3.695515 1.090047 1.783616 1.783561 17 O 4.512473 3.942125 2.892376 3.245698 2.547625 18 H 5.016173 4.592462 3.016900 3.126070 2.542069 16 17 18 16 H 0.000000 17 O 3.883042 0.000000 18 H 4.068609 0.966762 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5529173 2.6803198 2.6737926 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9066096340 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000007 -0.000019 0.000021 Rot= 1.000000 0.000006 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706258 A.U. after 7 cycles NFock= 7 Conv=0.24D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001367 0.000012967 -0.000006108 2 1 0.000000578 -0.000000762 0.000003007 3 1 0.000001504 -0.000003192 -0.000001440 4 7 -0.000006691 -0.000004461 0.000003229 5 6 0.000004456 0.000000218 0.000005353 6 1 -0.000000311 -0.000001134 -0.000000930 7 1 -0.000001825 -0.000000445 -0.000000437 8 1 -0.000001298 -0.000000426 0.000000040 9 6 -0.000000484 -0.000000385 -0.000000872 10 1 0.000000180 0.000000947 0.000001407 11 1 -0.000000057 -0.000000449 -0.000000508 12 1 0.000000950 -0.000001562 0.000000833 13 6 0.000002478 -0.000001389 0.000001021 14 1 -0.000001126 0.000000788 0.000000401 15 1 -0.000000384 -0.000000422 -0.000000594 16 1 0.000000665 -0.000000942 -0.000000365 17 8 0.000001987 -0.000002684 -0.000003975 18 1 0.000000743 0.000003335 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012967 RMS 0.000002801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012607 RMS 0.000001950 Search for a local minimum. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -5.75D-09 DEPred=-4.53D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.12D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00266 0.00352 0.00432 0.00549 0.00623 Eigenvalues --- 0.05023 0.05191 0.05420 0.05712 0.06111 Eigenvalues --- 0.06137 0.06156 0.06171 0.06235 0.06282 Eigenvalues --- 0.07192 0.11428 0.13675 0.14701 0.14825 Eigenvalues --- 0.15109 0.15608 0.15969 0.16015 0.16019 Eigenvalues --- 0.16135 0.16310 0.16423 0.16823 0.17221 Eigenvalues --- 0.24240 0.31839 0.33848 0.35015 0.35915 Eigenvalues --- 0.36348 0.37021 0.37224 0.37227 0.37232 Eigenvalues --- 0.37254 0.37262 0.37351 0.37392 0.37722 Eigenvalues --- 0.40336 0.43539 0.55658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.36630 -0.32300 -0.07024 0.02870 -0.00176 Iteration 1 RMS(Cart)= 0.00007676 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 2.06766 0.00000 0.00000 0.00000 0.00000 2.06765 R2 2.06520 0.00000 0.00000 -0.00001 -0.00001 2.06519 R3 2.93426 0.00001 0.00000 0.00003 0.00003 2.93429 R4 2.59581 0.00000 0.00000 0.00001 0.00001 2.59582 R5 2.85202 0.00000 0.00002 0.00000 0.00002 2.85204 R6 2.84179 0.00000 -0.00001 -0.00001 -0.00002 2.84177 R7 2.84283 0.00000 0.00001 0.00000 0.00002 2.84284 R8 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R9 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R10 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R11 2.06131 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R13 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R14 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R15 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R16 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R17 1.82692 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92553 0.00000 0.00000 0.00001 0.00000 1.92553 A2 1.84947 0.00000 0.00000 -0.00002 -0.00003 1.84945 A3 2.00115 0.00000 -0.00001 0.00000 -0.00001 2.00115 A4 1.83247 0.00000 0.00001 0.00000 0.00001 1.83248 A5 1.91737 0.00000 0.00000 0.00002 0.00002 1.91738 A6 1.92941 0.00001 0.00001 -0.00001 0.00001 1.92942 A7 1.89787 0.00000 0.00001 0.00000 0.00001 1.89789 A8 1.89226 0.00000 0.00001 -0.00001 0.00000 1.89225 A9 1.91609 0.00000 -0.00001 0.00002 0.00000 1.91610 A10 1.92226 0.00000 0.00000 0.00000 -0.00001 1.92226 A11 1.91294 0.00000 -0.00001 0.00000 -0.00001 1.91293 A12 1.92214 0.00000 0.00000 0.00000 0.00000 1.92214 A13 1.89863 0.00000 0.00000 -0.00002 -0.00002 1.89861 A14 1.89753 0.00000 -0.00001 -0.00001 -0.00001 1.89752 A15 1.89316 0.00000 0.00000 0.00001 0.00001 1.89316 A16 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A17 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A18 1.93281 0.00000 0.00000 0.00001 0.00001 1.93283 A19 1.90713 0.00000 0.00000 0.00001 0.00001 1.90714 A20 1.90014 0.00000 0.00001 0.00000 0.00001 1.90015 A21 1.90465 0.00000 0.00001 -0.00001 0.00000 1.90465 A22 1.91575 0.00000 -0.00001 0.00000 -0.00001 1.91574 A23 1.92143 0.00000 -0.00001 0.00000 -0.00001 1.92143 A24 1.91453 0.00000 -0.00001 0.00000 0.00000 1.91453 A25 1.90356 0.00000 0.00000 -0.00001 -0.00002 1.90354 A26 1.89678 0.00000 -0.00001 0.00001 0.00000 1.89678 A27 1.90052 0.00000 -0.00001 0.00001 0.00001 1.90052 A28 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A29 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A30 1.91764 0.00000 0.00002 -0.00001 0.00001 1.91765 A31 1.94498 0.00000 -0.00001 0.00003 0.00001 1.94499 D1 -3.07727 0.00000 -0.00002 -0.00002 -0.00004 -3.07731 D2 -0.98731 0.00000 -0.00001 -0.00003 -0.00004 -0.98735 D3 1.11320 0.00000 -0.00001 -0.00002 -0.00003 1.11316 D4 -1.03900 0.00000 -0.00002 -0.00002 -0.00004 -1.03904 D5 1.05097 0.00000 -0.00001 -0.00003 -0.00004 1.05092 D6 -3.13172 0.00000 -0.00001 -0.00003 -0.00004 -3.13175 D7 1.02781 0.00000 -0.00001 0.00000 -0.00001 1.02779 D8 3.11777 0.00000 0.00000 -0.00001 -0.00001 3.11775 D9 -1.06491 0.00000 0.00000 -0.00001 -0.00001 -1.06492 D10 -0.27620 0.00000 0.00013 0.00005 0.00019 -0.27602 D11 -2.45610 0.00000 0.00015 0.00003 0.00017 -2.45593 D12 1.81279 0.00000 0.00013 0.00002 0.00015 1.81294 D13 1.10608 0.00000 -0.00005 -0.00007 -0.00013 1.10596 D14 -3.08591 0.00000 -0.00006 -0.00009 -0.00014 -3.08605 D15 -0.98290 0.00000 -0.00006 -0.00007 -0.00013 -0.98303 D16 -0.96510 0.00000 -0.00007 -0.00006 -0.00013 -0.96523 D17 1.12609 0.00000 -0.00007 -0.00007 -0.00014 1.12595 D18 -3.05409 0.00000 -0.00008 -0.00005 -0.00013 -3.05422 D19 -3.08242 0.00000 -0.00006 -0.00006 -0.00012 -3.08254 D20 -0.99123 0.00000 -0.00007 -0.00007 -0.00014 -0.99137 D21 1.11178 0.00000 -0.00008 -0.00005 -0.00012 1.11166 D22 1.08842 0.00000 -0.00006 -0.00004 -0.00010 1.08832 D23 -3.10260 0.00000 -0.00006 -0.00004 -0.00010 -3.10270 D24 -1.01339 0.00000 -0.00006 -0.00004 -0.00010 -1.01349 D25 -3.12014 0.00000 -0.00005 -0.00005 -0.00009 -3.12023 D26 -1.02797 0.00000 -0.00005 -0.00004 -0.00009 -1.02806 D27 1.06123 0.00000 -0.00004 -0.00005 -0.00009 1.06115 D28 -1.00832 0.00000 -0.00005 -0.00005 -0.00011 -1.00842 D29 1.08385 0.00000 -0.00005 -0.00005 -0.00010 1.08374 D30 -3.11013 0.00000 -0.00005 -0.00005 -0.00010 -3.11023 D31 -1.05022 0.00000 -0.00004 -0.00004 -0.00008 -1.05030 D32 1.05532 0.00000 -0.00004 -0.00004 -0.00008 1.05523 D33 -3.13931 0.00000 -0.00004 -0.00003 -0.00007 -3.13938 D34 -3.13374 0.00000 -0.00004 -0.00005 -0.00009 -3.13383 D35 -1.02820 0.00000 -0.00005 -0.00005 -0.00010 -1.02829 D36 1.06036 0.00000 -0.00004 -0.00005 -0.00008 1.06028 D37 1.03206 0.00000 -0.00004 -0.00005 -0.00008 1.03198 D38 3.13760 0.00000 -0.00004 -0.00004 -0.00008 3.13751 D39 -1.05703 0.00000 -0.00003 -0.00004 -0.00007 -1.05710 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000277 0.000060 NO RMS Displacement 0.000077 0.000040 NO Predicted change in Energy=-1.246269D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353687 1.452315 -1.247354 2 1 0 -0.782983 0.952489 -2.120882 3 1 0 -0.790552 2.446691 -1.126164 4 7 0 -0.840095 0.646610 -0.012321 5 6 0 -0.356379 1.338094 1.238942 6 1 0 -0.814829 2.326073 1.293706 7 1 0 -0.649231 0.742191 2.103432 8 1 0 0.726928 1.431882 1.184361 9 6 0 -2.343205 0.606160 -0.033341 10 1 0 -2.676788 0.084952 -0.931617 11 1 0 -2.694079 0.075952 0.852251 12 1 0 -2.728316 1.626583 -0.027474 13 6 0 -0.283795 -0.750157 -0.064249 14 1 0 -0.632291 -1.238978 -0.975515 15 1 0 0.803618 -0.693114 -0.052081 16 1 0 -0.635633 -1.302805 0.806954 17 8 0 1.016971 1.542581 -1.254805 18 1 0 1.407195 0.941192 -1.903406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094154 0.000000 3 H 1.092850 1.795038 0.000000 4 N 1.552759 2.131398 2.117402 0.000000 5 C 2.488919 3.408680 2.647870 1.509234 0.000000 6 H 2.726369 3.680646 2.422996 2.127660 1.090540 7 H 3.437934 4.231659 3.654528 2.126493 1.090049 8 H 2.661087 3.665281 2.944674 2.122324 1.088729 9 C 2.479514 2.629080 2.644342 1.503801 2.470204 10 H 2.714069 2.398639 3.028786 2.129321 3.415551 11 H 3.432223 3.641445 3.627388 2.123768 2.684655 12 H 2.675321 2.936168 2.373737 2.127430 2.704278 13 C 2.501101 2.716235 3.406509 1.504369 2.462594 14 H 2.719298 2.477318 3.692140 2.127527 3.408995 15 H 2.714940 3.083059 3.681495 2.120904 2.671730 16 H 3.448240 3.698687 4.221334 2.124437 2.690529 17 O 1.373647 2.082819 2.025117 2.407327 2.854238 18 H 1.947397 2.200978 2.775017 2.951829 3.625200 6 7 8 9 10 6 H 0.000000 7 H 1.786550 0.000000 8 H 1.785650 1.792813 0.000000 9 C 2.656142 2.730174 3.404458 0.000000 10 H 3.666276 3.708702 4.228104 1.090795 0.000000 11 H 2.964710 2.488118 3.694880 1.090186 1.783974 12 H 2.428217 3.105721 3.666765 1.090692 1.787948 13 C 3.404295 2.656969 2.709591 2.466114 2.678833 14 H 4.229926 3.661315 3.694054 2.686904 2.436121 15 H 3.680490 2.969362 2.459732 3.404550 3.673172 16 H 3.665759 2.421373 3.078559 2.695560 3.019074 17 O 3.234850 3.833354 2.458843 3.695895 3.984092 18 H 4.132409 4.508130 3.199663 4.204151 4.284441 11 12 13 14 15 11 H 0.000000 12 H 1.783128 0.000000 13 C 2.707748 3.409682 0.000000 14 H 3.052988 3.674717 1.091238 0.000000 15 H 3.693666 4.225656 1.088976 1.792354 0.000000 16 H 2.477947 3.695525 1.090047 1.783614 1.783566 17 O 4.512491 3.942154 2.892415 3.245789 2.547626 18 H 5.016247 4.592530 3.017053 3.126281 2.542177 16 17 18 16 H 0.000000 17 O 3.883062 0.000000 18 H 4.068749 0.966761 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528855 2.6802877 2.6737550 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9054515928 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000008 0.000004 0.000005 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706259 A.U. after 7 cycles NFock= 7 Conv=0.26D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001521 0.000003446 -0.000004999 2 1 0.000000230 0.000000240 0.000001098 3 1 0.000000004 -0.000000868 0.000001174 4 7 0.000004151 -0.000003540 0.000005055 5 6 -0.000000112 -0.000001408 -0.000000477 6 1 0.000000723 -0.000000041 0.000000776 7 1 -0.000000260 0.000000141 -0.000000592 8 1 -0.000000411 0.000000272 -0.000000233 9 6 -0.000005347 -0.000000013 -0.000000929 10 1 0.000000687 0.000000174 0.000000865 11 1 0.000000376 -0.000000279 -0.000000186 12 1 0.000000690 -0.000000881 0.000000781 13 6 -0.000000829 0.000002104 -0.000002422 14 1 0.000000020 -0.000000073 0.000000268 15 1 -0.000000135 -0.000000036 -0.000000511 16 1 0.000000689 0.000000152 -0.000000182 17 8 -0.000001634 -0.000000365 0.000000749 18 1 -0.000000362 0.000000973 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005347 RMS 0.000001673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003676 RMS 0.000000718 Search for a local minimum. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= -1.46D-09 DEPred=-1.25D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.36D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00350 0.00444 0.00540 0.00628 Eigenvalues --- 0.05010 0.05206 0.05360 0.05714 0.06121 Eigenvalues --- 0.06155 0.06167 0.06202 0.06244 0.06272 Eigenvalues --- 0.07272 0.10967 0.13819 0.14617 0.14915 Eigenvalues --- 0.15193 0.15728 0.15980 0.16001 0.16022 Eigenvalues --- 0.16134 0.16358 0.16478 0.16882 0.17695 Eigenvalues --- 0.23537 0.32303 0.34391 0.34768 0.36226 Eigenvalues --- 0.36448 0.37072 0.37223 0.37228 0.37247 Eigenvalues --- 0.37250 0.37275 0.37355 0.37448 0.37958 Eigenvalues --- 0.39542 0.45273 0.55560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.33185884D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.12518 -0.10110 -0.03443 0.00767 0.00268 Iteration 1 RMS(Cart)= 0.00003353 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 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R2 2.06519 0.00000 0.00000 0.00000 0.00000 2.06518 R3 2.93429 0.00000 0.00000 0.00001 0.00001 2.93430 R4 2.59582 0.00000 0.00000 -0.00001 0.00000 2.59581 R5 2.85204 0.00000 0.00001 0.00000 0.00000 2.85204 R6 2.84177 0.00000 0.00000 0.00001 0.00000 2.84178 R7 2.84284 0.00000 0.00000 -0.00001 0.00000 2.84284 R8 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R9 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R10 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R13 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R14 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R15 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R16 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92553 0.00000 0.00000 0.00001 0.00001 1.92554 A2 1.84945 0.00000 0.00000 0.00000 0.00000 1.84944 A3 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A4 1.83248 0.00000 0.00000 -0.00001 -0.00001 1.83247 A5 1.91738 0.00000 0.00000 0.00000 0.00000 1.91739 A6 1.92942 0.00000 0.00000 0.00000 0.00000 1.92941 A7 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A8 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A9 1.91610 0.00000 0.00000 0.00000 0.00000 1.91609 A10 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A11 1.91293 0.00000 0.00000 0.00001 0.00000 1.91293 A12 1.92214 0.00000 0.00000 0.00000 0.00000 1.92214 A13 1.89861 0.00000 0.00000 0.00001 0.00000 1.89862 A14 1.89752 0.00000 0.00000 0.00000 0.00000 1.89751 A15 1.89316 0.00000 0.00000 0.00000 0.00000 1.89316 A16 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A17 1.92066 0.00000 0.00000 -0.00001 0.00000 1.92066 A18 1.93283 0.00000 0.00000 0.00000 0.00001 1.93283 A19 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A20 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A21 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A22 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A23 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A24 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A25 1.90354 0.00000 0.00000 0.00001 0.00000 1.90355 A26 1.89678 0.00000 0.00000 0.00000 0.00000 1.89677 A27 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A28 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A29 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A30 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A31 1.94499 0.00000 0.00000 0.00000 0.00000 1.94499 D1 -3.07731 0.00000 0.00000 -0.00002 -0.00002 -3.07733 D2 -0.98735 0.00000 -0.00001 -0.00002 -0.00002 -0.98737 D3 1.11316 0.00000 0.00000 -0.00002 -0.00003 1.11314 D4 -1.03904 0.00000 0.00000 -0.00001 -0.00002 -1.03905 D5 1.05092 0.00000 0.00000 -0.00001 -0.00002 1.05091 D6 -3.13175 0.00000 0.00000 -0.00002 -0.00002 -3.13177 D7 1.02779 0.00000 0.00000 -0.00002 -0.00002 1.02777 D8 3.11775 0.00000 0.00000 -0.00002 -0.00002 3.11773 D9 -1.06492 0.00000 0.00000 -0.00002 -0.00002 -1.06495 D10 -0.27602 0.00000 0.00005 0.00002 0.00007 -0.27595 D11 -2.45593 0.00000 0.00005 0.00001 0.00006 -2.45587 D12 1.81294 0.00000 0.00004 0.00002 0.00006 1.81300 D13 1.10596 0.00000 -0.00003 -0.00002 -0.00005 1.10591 D14 -3.08605 0.00000 -0.00003 -0.00002 -0.00005 -3.08610 D15 -0.98303 0.00000 -0.00003 -0.00002 -0.00005 -0.98308 D16 -0.96523 0.00000 -0.00003 -0.00002 -0.00005 -0.96528 D17 1.12595 0.00000 -0.00003 -0.00002 -0.00005 1.12589 D18 -3.05422 0.00000 -0.00003 -0.00002 -0.00005 -3.05426 D19 -3.08254 0.00000 -0.00003 -0.00003 -0.00005 -3.08260 D20 -0.99137 0.00000 -0.00003 -0.00002 -0.00006 -0.99142 D21 1.11166 0.00000 -0.00003 -0.00002 -0.00005 1.11161 D22 1.08832 0.00000 -0.00001 -0.00002 -0.00003 1.08829 D23 -3.10270 0.00000 -0.00001 -0.00002 -0.00003 -3.10273 D24 -1.01349 0.00000 -0.00001 -0.00002 -0.00003 -1.01352 D25 -3.12023 0.00000 -0.00001 -0.00002 -0.00003 -3.12026 D26 -1.02806 0.00000 -0.00001 -0.00002 -0.00003 -1.02809 D27 1.06115 0.00000 -0.00001 -0.00002 -0.00003 1.06112 D28 -1.00842 0.00000 -0.00001 -0.00001 -0.00003 -1.00845 D29 1.08374 0.00000 -0.00001 -0.00001 -0.00003 1.08372 D30 -3.11023 0.00000 -0.00001 -0.00001 -0.00003 -3.11026 D31 -1.05030 0.00000 -0.00002 -0.00004 -0.00006 -1.05036 D32 1.05523 0.00000 -0.00002 -0.00003 -0.00005 1.05518 D33 -3.13938 0.00000 -0.00002 -0.00004 -0.00006 -3.13944 D34 -3.13383 0.00000 -0.00002 -0.00003 -0.00006 -3.13389 D35 -1.02829 0.00000 -0.00003 -0.00003 -0.00005 -1.02835 D36 1.06028 0.00000 -0.00002 -0.00004 -0.00006 1.06022 D37 1.03198 0.00000 -0.00002 -0.00004 -0.00006 1.03191 D38 3.13751 0.00000 -0.00002 -0.00004 -0.00006 3.13745 D39 -1.05710 0.00000 -0.00002 -0.00004 -0.00006 -1.05716 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000106 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-1.806474D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353684 1.452311 -1.247358 2 1 0 -0.782960 0.952468 -2.120884 3 1 0 -0.790566 2.446678 -1.126175 4 7 0 -0.840095 0.646606 -0.012318 5 6 0 -0.356380 1.338093 1.238944 6 1 0 -0.814786 2.326093 1.293681 7 1 0 -0.649283 0.742217 2.103435 8 1 0 0.726931 1.431835 1.184386 9 6 0 -2.343208 0.606158 -0.033342 10 1 0 -2.676788 0.084975 -0.931632 11 1 0 -2.694084 0.075925 0.852234 12 1 0 -2.728316 1.626581 -0.027445 13 6 0 -0.283798 -0.750161 -0.064248 14 1 0 -0.632341 -1.239004 -0.975483 15 1 0 0.803615 -0.693115 -0.052138 16 1 0 -0.635590 -1.302787 0.806986 17 8 0 1.016972 1.542594 -1.254789 18 1 0 1.407209 0.941245 -1.903419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094153 0.000000 3 H 1.092848 1.795041 0.000000 4 N 1.552765 2.131400 2.117401 0.000000 5 C 2.488925 3.408683 2.647879 1.509235 0.000000 6 H 2.726351 3.680641 2.422979 2.127663 1.090540 7 H 3.437939 4.231660 3.654521 2.126491 1.090048 8 H 2.661114 3.665294 2.944723 2.122324 1.088728 9 C 2.479520 2.629094 2.644333 1.503804 2.470207 10 H 2.714057 2.398635 3.028750 2.129321 3.415552 11 H 3.432230 3.641450 3.627389 2.123771 2.684673 12 H 2.675339 2.936210 2.373740 2.127430 2.704264 13 C 2.501103 2.716221 3.406506 1.504367 2.462596 14 H 2.719328 2.477333 3.692154 2.127528 3.408999 15 H 2.714912 3.082998 3.681476 2.120901 2.671757 16 H 3.448241 3.698691 4.221329 2.124433 2.690500 17 O 1.373646 2.082817 2.025118 2.407327 2.854229 18 H 1.947396 2.200968 2.775005 2.951856 3.625215 6 7 8 9 10 6 H 0.000000 7 H 1.786548 0.000000 8 H 1.785647 1.792816 0.000000 9 C 2.656170 2.730148 3.404462 0.000000 10 H 3.666289 3.708689 4.228105 1.090795 0.000000 11 H 2.964774 2.488104 3.694883 1.090186 1.783973 12 H 2.428227 3.105661 3.666769 1.090691 1.787949 13 C 3.404300 2.656995 2.709570 2.466115 2.678845 14 H 4.229930 3.661320 3.694055 2.686879 2.436105 15 H 3.680498 2.969441 2.459732 3.404550 3.673165 16 H 3.665754 2.421365 3.078482 2.695586 3.019133 17 O 3.234797 3.833363 2.458855 3.695897 3.984087 18 H 4.132375 4.508176 3.199688 4.204177 4.284461 11 12 13 14 15 11 H 0.000000 12 H 1.783127 0.000000 13 C 2.707737 3.409681 0.000000 14 H 3.052929 3.674707 1.091238 0.000000 15 H 3.693672 4.225653 1.088976 1.792355 0.000000 16 H 2.477962 3.695535 1.090047 1.783613 1.783565 17 O 4.512494 3.942158 2.892423 3.245849 2.547603 18 H 5.016275 4.592552 3.017103 3.126391 2.542185 16 17 18 16 H 0.000000 17 O 3.883049 0.000000 18 H 4.068784 0.966761 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528829 2.6802814 2.6737519 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9052956546 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000000 0.000000 0.000004 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706260 A.U. after 6 cycles NFock= 6 Conv=0.32D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000923 0.000002057 -0.000002226 2 1 -0.000000328 0.000000428 0.000000527 3 1 -0.000000733 0.000000013 0.000000743 4 7 0.000003519 -0.000002036 0.000003052 5 6 -0.000000701 -0.000001781 -0.000001713 6 1 0.000000281 -0.000000082 0.000000460 7 1 0.000000199 -0.000000230 -0.000000016 8 1 0.000000228 0.000000153 0.000000049 9 6 -0.000003540 0.000000097 -0.000000574 10 1 0.000000356 0.000000041 0.000000369 11 1 0.000000496 -0.000000378 0.000000081 12 1 0.000000317 -0.000000396 0.000000612 13 6 -0.000001077 0.000002108 -0.000000908 14 1 0.000000078 0.000000170 -0.000000158 15 1 0.000000256 -0.000000162 -0.000000481 16 1 0.000000730 -0.000000421 -0.000000247 17 8 -0.000000684 -0.000000390 0.000000225 18 1 -0.000000321 0.000000809 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002444 RMS 0.000000481 Search for a local minimum. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -2.36D-10 DEPred=-1.81D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.80D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00348 0.00452 0.00542 0.00623 Eigenvalues --- 0.04931 0.05213 0.05356 0.05775 0.06102 Eigenvalues --- 0.06150 0.06159 0.06178 0.06236 0.06266 Eigenvalues --- 0.07346 0.10227 0.13854 0.14667 0.14954 Eigenvalues --- 0.15175 0.15690 0.15964 0.16017 0.16066 Eigenvalues --- 0.16141 0.16317 0.16466 0.17164 0.17850 Eigenvalues --- 0.22676 0.32279 0.33863 0.34978 0.36179 Eigenvalues --- 0.36365 0.37171 0.37213 0.37231 0.37236 Eigenvalues --- 0.37251 0.37279 0.37359 0.37444 0.38046 Eigenvalues --- 0.38384 0.44898 0.55612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.17065926D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.63941 -0.63686 -0.07038 0.07151 -0.00368 Iteration 1 RMS(Cart)= 0.00002175 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 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R2 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R3 2.93430 0.00000 0.00001 0.00001 0.00001 2.93431 R4 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R5 2.85204 0.00000 0.00000 -0.00001 -0.00001 2.85204 R6 2.84178 0.00000 0.00001 0.00000 0.00001 2.84179 R7 2.84284 0.00000 0.00000 0.00000 -0.00001 2.84284 R8 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R9 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R10 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R13 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R14 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R15 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R16 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92554 0.00000 0.00001 0.00000 0.00000 1.92554 A2 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A3 2.00115 0.00000 0.00000 0.00001 0.00000 2.00115 A4 1.83247 0.00000 0.00000 0.00000 -0.00001 1.83247 A5 1.91739 0.00000 0.00001 0.00000 0.00001 1.91739 A6 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A7 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A8 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A9 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A10 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A11 1.91293 0.00000 0.00000 0.00000 0.00000 1.91294 A12 1.92214 0.00000 0.00000 0.00000 0.00000 1.92214 A13 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A14 1.89751 0.00000 0.00000 0.00000 0.00000 1.89752 A15 1.89316 0.00000 0.00000 0.00000 0.00000 1.89317 A16 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A17 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A20 1.90015 0.00000 0.00000 0.00000 0.00000 1.90014 A21 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A22 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A23 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A24 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A25 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A26 1.89677 0.00000 0.00000 0.00000 0.00000 1.89678 A27 1.90052 0.00000 0.00000 0.00001 0.00000 1.90052 A28 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A29 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A30 1.91765 0.00000 0.00000 0.00000 -0.00001 1.91764 A31 1.94499 0.00000 0.00000 0.00000 0.00000 1.94499 D1 -3.07733 0.00000 -0.00002 0.00001 -0.00002 -3.07734 D2 -0.98737 0.00000 -0.00002 0.00000 -0.00002 -0.98739 D3 1.11314 0.00000 -0.00002 0.00001 -0.00002 1.11312 D4 -1.03905 0.00000 -0.00002 0.00000 -0.00002 -1.03907 D5 1.05091 0.00000 -0.00002 0.00000 -0.00002 1.05089 D6 -3.13177 0.00000 -0.00002 0.00000 -0.00002 -3.13179 D7 1.02777 0.00000 -0.00001 0.00000 -0.00001 1.02776 D8 3.11773 0.00000 -0.00001 0.00000 -0.00002 3.11772 D9 -1.06495 0.00000 -0.00002 0.00000 -0.00002 -1.06496 D10 -0.27595 0.00000 0.00003 -0.00001 0.00002 -0.27593 D11 -2.45587 0.00000 0.00002 -0.00001 0.00000 -2.45587 D12 1.81300 0.00000 0.00002 -0.00001 0.00001 1.81301 D13 1.10591 0.00000 -0.00003 -0.00001 -0.00003 1.10587 D14 -3.08610 0.00000 -0.00003 -0.00001 -0.00003 -3.08614 D15 -0.98308 0.00000 -0.00003 0.00000 -0.00003 -0.98311 D16 -0.96528 0.00000 -0.00003 0.00000 -0.00003 -0.96531 D17 1.12589 0.00000 -0.00003 0.00000 -0.00003 1.12586 D18 -3.05426 0.00000 -0.00002 0.00000 -0.00002 -3.05429 D19 -3.08260 0.00000 -0.00003 0.00000 -0.00003 -3.08263 D20 -0.99142 0.00000 -0.00003 0.00000 -0.00003 -0.99145 D21 1.11161 0.00000 -0.00003 0.00000 -0.00003 1.11158 D22 1.08829 0.00000 -0.00001 0.00000 -0.00002 1.08828 D23 -3.10273 0.00000 -0.00001 -0.00001 -0.00002 -3.10275 D24 -1.01352 0.00000 -0.00001 -0.00001 -0.00002 -1.01354 D25 -3.12026 0.00000 -0.00001 -0.00001 -0.00002 -3.12028 D26 -1.02809 0.00000 -0.00001 -0.00001 -0.00002 -1.02812 D27 1.06112 0.00000 -0.00001 -0.00001 -0.00002 1.06109 D28 -1.00845 0.00000 -0.00001 -0.00001 -0.00001 -1.00846 D29 1.08372 0.00000 -0.00001 -0.00001 -0.00002 1.08370 D30 -3.11026 0.00000 -0.00001 -0.00001 -0.00002 -3.11028 D31 -1.05036 0.00000 -0.00004 -0.00001 -0.00004 -1.05040 D32 1.05518 0.00000 -0.00003 -0.00001 -0.00004 1.05514 D33 -3.13944 0.00000 -0.00004 -0.00001 -0.00004 -3.13948 D34 -3.13389 0.00000 -0.00003 -0.00001 -0.00004 -3.13393 D35 -1.02835 0.00000 -0.00003 -0.00001 -0.00004 -1.02839 D36 1.06022 0.00000 -0.00004 -0.00001 -0.00004 1.06018 D37 1.03191 0.00000 -0.00004 -0.00001 -0.00004 1.03187 D38 3.13745 0.00000 -0.00003 -0.00001 -0.00004 3.13741 D39 -1.05716 0.00000 -0.00004 -0.00001 -0.00005 -1.05721 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000079 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-7.190725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353682 1.452312 -1.247361 2 1 0 -0.782947 0.952457 -2.120886 3 1 0 -0.790581 2.446672 -1.126180 4 7 0 -0.840095 0.646602 -0.012317 5 6 0 -0.356380 1.338089 1.238941 6 1 0 -0.814761 2.326102 1.293661 7 1 0 -0.649310 0.742233 2.103436 8 1 0 0.726934 1.431808 1.184397 9 6 0 -2.343212 0.606157 -0.033342 10 1 0 -2.676789 0.084990 -0.931642 11 1 0 -2.694087 0.075909 0.852224 12 1 0 -2.728316 1.626582 -0.027427 13 6 0 -0.283800 -0.750162 -0.064249 14 1 0 -0.632378 -1.239020 -0.975462 15 1 0 0.803614 -0.693117 -0.052179 16 1 0 -0.635554 -1.302778 0.807008 17 8 0 1.016971 1.542607 -1.254778 18 1 0 1.407222 0.941268 -1.903407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094152 0.000000 3 H 1.092848 1.795042 0.000000 4 N 1.552771 2.131402 2.117403 0.000000 5 C 2.488926 3.408681 2.647883 1.509232 0.000000 6 H 2.726333 3.680631 2.422963 2.127661 1.090540 7 H 3.437942 4.231660 3.654516 2.126489 1.090047 8 H 2.661128 3.665299 2.944753 2.122323 1.088727 9 C 2.479525 2.629104 2.644324 1.503808 2.470208 10 H 2.714051 2.398633 3.028724 2.129322 3.415551 11 H 3.432235 3.641452 3.627387 2.123772 2.684682 12 H 2.675349 2.936235 2.373736 2.127432 2.704254 13 C 2.501105 2.716213 3.406504 1.504363 2.462593 14 H 2.719350 2.477344 3.692163 2.127525 3.408995 15 H 2.714895 3.082958 3.681468 2.120899 2.671774 16 H 3.448246 3.698699 4.221330 2.124433 2.690480 17 O 1.373644 2.082817 2.025120 2.407328 2.854217 18 H 1.947395 2.200969 2.775007 2.951861 3.625205 6 7 8 9 10 6 H 0.000000 7 H 1.786547 0.000000 8 H 1.785644 1.792817 0.000000 9 C 2.656183 2.730135 3.404465 0.000000 10 H 3.666293 3.708684 4.228105 1.090794 0.000000 11 H 2.964810 2.488097 3.694886 1.090186 1.783973 12 H 2.428228 3.105625 3.666770 1.090691 1.787950 13 C 3.404297 2.657009 2.709556 2.466117 2.678851 14 H 4.229927 3.661320 3.694055 2.686861 2.436091 15 H 3.680503 2.969494 2.459737 3.404552 3.673160 16 H 3.665750 2.421361 3.078434 2.695611 3.019179 17 O 3.234755 3.833365 2.458856 3.695899 3.984085 18 H 4.132338 4.508185 3.199681 4.204188 4.284471 11 12 13 14 15 11 H 0.000000 12 H 1.783127 0.000000 13 C 2.707729 3.409680 0.000000 14 H 3.052887 3.674697 1.091237 0.000000 15 H 3.693678 4.225652 1.088976 1.792354 0.000000 16 H 2.477979 3.695549 1.090048 1.783613 1.783562 17 O 4.512495 3.942158 2.892431 3.245893 2.547592 18 H 5.016282 4.592563 3.017117 3.126453 2.542164 16 17 18 16 H 0.000000 17 O 3.883042 0.000000 18 H 4.068787 0.966761 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528856 2.6802810 2.6737492 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9052725530 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2OH_OPT.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706260 A.U. after 5 cycles NFock= 5 Conv=0.82D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000285 0.000000218 0.000000006 2 1 -0.000000375 0.000000531 0.000000021 3 1 -0.000000430 0.000000307 0.000000412 4 7 0.000001278 -0.000000310 0.000000857 5 6 -0.000000446 -0.000000597 -0.000000884 6 1 0.000000087 -0.000000236 0.000000515 7 1 0.000000377 -0.000000505 0.000000145 8 1 0.000000248 -0.000000130 0.000000129 9 6 -0.000000946 -0.000000202 0.000000075 10 1 0.000000011 0.000000010 0.000000096 11 1 0.000000248 -0.000000407 0.000000126 12 1 0.000000043 -0.000000189 0.000000481 13 6 -0.000000417 0.000000697 -0.000000472 14 1 0.000000122 0.000000089 -0.000000493 15 1 0.000000261 0.000000052 -0.000000510 16 1 0.000000365 -0.000000261 -0.000000415 17 8 -0.000000378 0.000000284 -0.000000057 18 1 -0.000000333 0.000000649 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000717 RMS 0.000000143 Search for a local minimum. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 DE= -9.87D-11 DEPred=-7.19D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.74D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00348 0.00429 0.00540 0.00624 Eigenvalues --- 0.04854 0.05199 0.05358 0.05759 0.06075 Eigenvalues --- 0.06158 0.06165 0.06184 0.06227 0.06290 Eigenvalues --- 0.07385 0.10008 0.13665 0.14572 0.14698 Eigenvalues --- 0.15093 0.15332 0.15959 0.16016 0.16054 Eigenvalues --- 0.16148 0.16318 0.16442 0.16655 0.17881 Eigenvalues --- 0.22860 0.30367 0.32723 0.34756 0.35534 Eigenvalues --- 0.36372 0.36903 0.37222 0.37228 0.37233 Eigenvalues --- 0.37258 0.37284 0.37321 0.37358 0.37470 Eigenvalues --- 0.38332 0.44273 0.55371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.82667129D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.29044 -0.38854 0.05919 0.04831 -0.00940 Iteration 1 RMS(Cart)= 0.00000189 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 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R2 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R3 2.93431 0.00000 0.00000 0.00000 0.00000 2.93431 R4 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R5 2.85204 0.00000 0.00000 0.00000 0.00000 2.85203 R6 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R7 2.84284 0.00000 0.00000 0.00000 0.00000 2.84283 R8 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R9 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R10 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R13 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R14 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R15 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R16 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A2 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A3 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A4 1.83247 0.00000 0.00000 0.00000 0.00000 1.83247 A5 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A6 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A7 1.89789 0.00000 0.00000 0.00000 0.00000 1.89788 A8 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A9 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A10 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A11 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A12 1.92214 0.00000 0.00000 0.00000 0.00000 1.92214 A13 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A14 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A15 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A16 1.92037 0.00000 0.00000 0.00000 0.00000 1.92036 A17 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A18 1.93284 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A20 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A21 1.90465 0.00000 0.00000 0.00000 0.00000 1.90464 A22 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A23 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A24 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A25 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A26 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A27 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A28 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A29 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A30 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A31 1.94499 0.00000 0.00000 0.00000 0.00000 1.94499 D1 -3.07734 0.00000 0.00000 0.00000 0.00000 -3.07734 D2 -0.98739 0.00000 0.00000 0.00000 0.00000 -0.98739 D3 1.11312 0.00000 0.00000 0.00000 0.00000 1.11312 D4 -1.03907 0.00000 0.00000 0.00000 0.00000 -1.03907 D5 1.05089 0.00000 0.00000 0.00000 0.00000 1.05089 D6 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13179 D7 1.02776 0.00000 0.00000 0.00000 0.00000 1.02776 D8 3.11772 0.00000 0.00000 0.00000 0.00000 3.11772 D9 -1.06496 0.00000 0.00000 0.00000 0.00000 -1.06496 D10 -0.27593 0.00000 -0.00001 0.00000 -0.00001 -0.27594 D11 -2.45587 0.00000 -0.00001 0.00000 -0.00001 -2.45588 D12 1.81301 0.00000 -0.00001 0.00000 -0.00001 1.81300 D13 1.10587 0.00000 0.00000 0.00000 0.00000 1.10587 D14 -3.08614 0.00000 0.00000 0.00000 0.00000 -3.08614 D15 -0.98311 0.00000 0.00000 0.00000 0.00000 -0.98310 D16 -0.96531 0.00000 0.00000 0.00000 0.00000 -0.96531 D17 1.12586 0.00000 0.00000 0.00000 0.00000 1.12587 D18 -3.05429 0.00000 0.00000 0.00000 0.00000 -3.05429 D19 -3.08263 0.00000 0.00000 0.00000 0.00000 -3.08263 D20 -0.99145 0.00000 0.00000 0.00000 0.00000 -0.99145 D21 1.11158 0.00000 0.00000 0.00000 0.00000 1.11158 D22 1.08828 0.00000 0.00000 0.00000 0.00000 1.08828 D23 -3.10275 0.00000 0.00000 0.00000 0.00000 -3.10275 D24 -1.01354 0.00000 0.00000 0.00000 0.00000 -1.01354 D25 -3.12028 0.00000 0.00000 0.00000 0.00000 -3.12028 D26 -1.02812 0.00000 0.00000 0.00000 0.00000 -1.02812 D27 1.06109 0.00000 0.00000 0.00000 0.00000 1.06109 D28 -1.00846 0.00000 0.00000 0.00000 0.00000 -1.00846 D29 1.08370 0.00000 0.00000 0.00000 0.00000 1.08370 D30 -3.11028 0.00000 0.00000 0.00000 0.00000 -3.11028 D31 -1.05040 0.00000 0.00000 0.00000 0.00000 -1.05040 D32 1.05514 0.00000 0.00000 0.00000 0.00000 1.05514 D33 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D34 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D35 -1.02839 0.00000 0.00000 0.00000 0.00000 -1.02839 D36 1.06018 0.00000 0.00000 0.00000 0.00000 1.06018 D37 1.03187 0.00000 0.00000 0.00000 0.00000 1.03187 D38 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D39 -1.05721 0.00000 0.00000 0.00000 0.00000 -1.05721 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-4.983682D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3736 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5092 -DE/DX = 0.0 ! ! R6 R(4,9) 1.5038 -DE/DX = 0.0 ! ! R7 R(4,13) 1.5044 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(5,7) 1.09 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0887 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0907 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0912 -DE/DX = 0.0 ! ! R15 R(13,15) 1.089 -DE/DX = 0.0 ! ! R16 R(13,16) 1.09 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3255 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.9651 -DE/DX = 0.0 ! ! A3 A(2,1,17) 114.6574 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.9926 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.8584 -DE/DX = 0.0 ! ! A6 A(4,1,17) 110.547 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7408 -DE/DX = 0.0 ! ! A8 A(1,4,9) 108.4179 -DE/DX = 0.0 ! ! A9 A(1,4,13) 109.7841 -DE/DX = 0.0 ! ! A10 A(5,4,9) 110.1373 -DE/DX = 0.0 ! ! A11 A(5,4,13) 109.6031 -DE/DX = 0.0 ! ! A12 A(9,4,13) 110.1307 -DE/DX = 0.0 ! ! A13 A(4,5,6) 108.7828 -DE/DX = 0.0 ! ! A14 A(4,5,7) 108.7196 -DE/DX = 0.0 ! ! A15 A(4,5,8) 108.4704 -DE/DX = 0.0 ! ! A16 A(6,5,7) 110.0288 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.0451 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.7433 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.2709 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.8702 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.1282 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.7639 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0901 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.6944 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.0653 -DE/DX = 0.0 ! ! A26 A(4,13,15) 108.6772 -DE/DX = 0.0 ! ! A27 A(4,13,16) 108.8919 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.5912 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.7083 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.8727 -DE/DX = 0.0 ! ! A31 A(1,17,18) 111.4399 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.3189 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) -56.5731 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 63.777 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -59.5343 -DE/DX = 0.0 ! ! D5 D(3,1,4,9) 60.2115 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -179.4384 -DE/DX = 0.0 ! ! D7 D(17,1,4,5) 58.8863 -DE/DX = 0.0 ! ! D8 D(17,1,4,9) 178.6321 -DE/DX = 0.0 ! ! D9 D(17,1,4,13) -61.0178 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -15.8097 -DE/DX = 0.0 ! ! D11 D(3,1,17,18) -140.711 -DE/DX = 0.0 ! ! D12 D(4,1,17,18) 103.8778 -DE/DX = 0.0 ! ! D13 D(1,4,5,6) 63.3618 -DE/DX = 0.0 ! ! D14 D(1,4,5,7) -176.8227 -DE/DX = 0.0 ! ! D15 D(1,4,5,8) -56.3278 -DE/DX = 0.0 ! ! D16 D(9,4,5,6) -55.3082 -DE/DX = 0.0 ! ! D17 D(9,4,5,7) 64.5073 -DE/DX = 0.0 ! ! D18 D(9,4,5,8) -174.9978 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -176.6216 -DE/DX = 0.0 ! ! D20 D(13,4,5,7) -56.8061 -DE/DX = 0.0 ! ! D21 D(13,4,5,8) 63.6888 -DE/DX = 0.0 ! ! D22 D(1,4,9,10) 62.3536 -DE/DX = 0.0 ! ! D23 D(1,4,9,11) -177.7744 -DE/DX = 0.0 ! ! D24 D(1,4,9,12) -58.0715 -DE/DX = 0.0 ! ! D25 D(5,4,9,10) -178.7786 -DE/DX = 0.0 ! ! D26 D(5,4,9,11) -58.9067 -DE/DX = 0.0 ! ! D27 D(5,4,9,12) 60.7963 -DE/DX = 0.0 ! ! D28 D(13,4,9,10) -57.7806 -DE/DX = 0.0 ! ! D29 D(13,4,9,11) 62.0914 -DE/DX = 0.0 ! ! D30 D(13,4,9,12) -178.2057 -DE/DX = 0.0 ! ! D31 D(1,4,13,14) -60.1835 -DE/DX = 0.0 ! ! D32 D(1,4,13,15) 60.4551 -DE/DX = 0.0 ! ! D33 D(1,4,13,16) -179.879 -DE/DX = 0.0 ! ! D34 D(5,4,13,14) -179.5608 -DE/DX = 0.0 ! ! D35 D(5,4,13,15) -58.9221 -DE/DX = 0.0 ! ! D36 D(5,4,13,16) 60.7438 -DE/DX = 0.0 ! ! D37 D(9,4,13,14) 59.1219 -DE/DX = 0.0 ! ! D38 D(9,4,13,15) 179.7605 -DE/DX = 0.0 ! ! D39 D(9,4,13,16) -60.5736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353682 1.452312 -1.247361 2 1 0 -0.782947 0.952457 -2.120886 3 1 0 -0.790581 2.446672 -1.126180 4 7 0 -0.840095 0.646602 -0.012317 5 6 0 -0.356380 1.338089 1.238941 6 1 0 -0.814761 2.326102 1.293661 7 1 0 -0.649310 0.742233 2.103436 8 1 0 0.726934 1.431808 1.184397 9 6 0 -2.343212 0.606157 -0.033342 10 1 0 -2.676789 0.084990 -0.931642 11 1 0 -2.694087 0.075909 0.852224 12 1 0 -2.728316 1.626582 -0.027427 13 6 0 -0.283800 -0.750162 -0.064249 14 1 0 -0.632378 -1.239020 -0.975462 15 1 0 0.803614 -0.693117 -0.052179 16 1 0 -0.635554 -1.302778 0.807008 17 8 0 1.016971 1.542607 -1.254778 18 1 0 1.407222 0.941268 -1.903407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094152 0.000000 3 H 1.092848 1.795042 0.000000 4 N 1.552771 2.131402 2.117403 0.000000 5 C 2.488926 3.408681 2.647883 1.509232 0.000000 6 H 2.726333 3.680631 2.422963 2.127661 1.090540 7 H 3.437942 4.231660 3.654516 2.126489 1.090047 8 H 2.661128 3.665299 2.944753 2.122323 1.088727 9 C 2.479525 2.629104 2.644324 1.503808 2.470208 10 H 2.714051 2.398633 3.028724 2.129322 3.415551 11 H 3.432235 3.641452 3.627387 2.123772 2.684682 12 H 2.675349 2.936235 2.373736 2.127432 2.704254 13 C 2.501105 2.716213 3.406504 1.504363 2.462593 14 H 2.719350 2.477344 3.692163 2.127525 3.408995 15 H 2.714895 3.082958 3.681468 2.120899 2.671774 16 H 3.448246 3.698699 4.221330 2.124433 2.690480 17 O 1.373644 2.082817 2.025120 2.407328 2.854217 18 H 1.947395 2.200969 2.775007 2.951861 3.625205 6 7 8 9 10 6 H 0.000000 7 H 1.786547 0.000000 8 H 1.785644 1.792817 0.000000 9 C 2.656183 2.730135 3.404465 0.000000 10 H 3.666293 3.708684 4.228105 1.090794 0.000000 11 H 2.964810 2.488097 3.694886 1.090186 1.783973 12 H 2.428228 3.105625 3.666770 1.090691 1.787950 13 C 3.404297 2.657009 2.709556 2.466117 2.678851 14 H 4.229927 3.661320 3.694055 2.686861 2.436091 15 H 3.680503 2.969494 2.459737 3.404552 3.673160 16 H 3.665750 2.421361 3.078434 2.695611 3.019179 17 O 3.234755 3.833365 2.458856 3.695899 3.984085 18 H 4.132338 4.508185 3.199681 4.204188 4.284471 11 12 13 14 15 11 H 0.000000 12 H 1.783127 0.000000 13 C 2.707729 3.409680 0.000000 14 H 3.052887 3.674697 1.091237 0.000000 15 H 3.693678 4.225652 1.088976 1.792354 0.000000 16 H 2.477979 3.695549 1.090048 1.783613 1.783562 17 O 4.512495 3.942158 2.892431 3.245893 2.547592 18 H 5.016282 4.592563 3.017117 3.126453 2.542164 16 17 18 16 H 0.000000 17 O 3.883042 0.000000 18 H 4.068787 0.966761 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528856 2.6802810 2.6737492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -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 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48764 Alpha virt. eigenvalues -- -0.12459 -0.09724 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00025 0.00603 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29679 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42201 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54796 0.56262 0.58436 Alpha virt. eigenvalues -- 0.59620 0.62401 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72207 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74218 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83375 0.89924 0.99081 1.03815 1.06078 Alpha virt. eigenvalues -- 1.19254 1.26022 1.26830 1.27807 1.30638 Alpha virt. eigenvalues -- 1.31470 1.42938 1.43204 1.55178 1.60221 Alpha virt. eigenvalues -- 1.60798 1.62959 1.63728 1.64975 1.65624 Alpha virt. eigenvalues -- 1.68973 1.69916 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85776 1.86329 1.87874 1.89285 Alpha virt. eigenvalues -- 1.90825 1.91289 1.91719 1.93147 1.93499 Alpha virt. eigenvalues -- 2.05324 2.11108 2.11933 2.14374 2.20433 Alpha virt. eigenvalues -- 2.22420 2.23112 2.27103 2.39915 2.40659 Alpha virt. eigenvalues -- 2.41756 2.44843 2.45109 2.46128 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53002 2.63703 2.66908 Alpha virt. eigenvalues -- 2.68466 2.70201 2.73454 2.74440 2.74782 Alpha virt. eigenvalues -- 2.76834 2.81846 2.97622 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25589 3.28283 3.31123 3.33347 3.79754 Alpha virt. eigenvalues -- 3.98782 4.31197 4.33470 4.34015 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733979 0.386353 0.402648 0.165881 -0.039804 -0.002215 2 H 0.386353 0.556284 -0.033448 -0.039511 0.004340 -0.000023 3 H 0.402648 -0.033448 0.530512 -0.048958 -0.004799 0.003716 4 N 0.165881 -0.039511 -0.048958 6.962874 0.234236 -0.030279 5 C -0.039804 0.004340 -0.004799 0.234236 4.938269 0.389073 6 H -0.002215 -0.000023 0.003716 -0.030279 0.389073 0.506185 7 H 0.003543 -0.000158 -0.000042 -0.029290 0.391117 -0.024011 8 H -0.005801 0.000337 -0.000241 -0.028626 0.389120 -0.021559 9 C -0.035582 0.000321 -0.000498 0.232367 -0.043570 -0.002719 10 H -0.003342 0.003943 -0.000398 -0.029725 0.003940 0.000043 11 H 0.002799 -0.000068 -0.000247 -0.027540 -0.002435 -0.000519 12 H -0.002560 -0.000732 0.004625 -0.029918 -0.003423 0.003259 13 C -0.033167 -0.005389 0.004591 0.225079 -0.046601 0.003875 14 H -0.002092 0.003611 -0.000034 -0.030477 0.003936 -0.000202 15 H -0.003737 0.000187 0.000226 -0.032513 -0.002798 0.000042 16 H 0.003678 -0.000040 -0.000144 -0.028516 -0.003367 0.000019 17 O 0.274759 -0.025107 -0.037687 -0.062564 -0.004485 -0.000239 18 H -0.025486 -0.011227 0.005453 0.000482 0.000025 0.000003 7 8 9 10 11 12 1 C 0.003543 -0.005801 -0.035582 -0.003342 0.002799 -0.002560 2 H -0.000158 0.000337 0.000321 0.003943 -0.000068 -0.000732 3 H -0.000042 -0.000241 -0.000498 -0.000398 -0.000247 0.004625 4 N -0.029290 -0.028626 0.232367 -0.029725 -0.027540 -0.029918 5 C 0.391117 0.389120 -0.043570 0.003940 -0.002435 -0.003423 6 H -0.024011 -0.021559 -0.002719 0.000043 -0.000519 0.003259 7 H 0.505069 -0.022297 -0.003286 -0.000009 0.003095 -0.000321 8 H -0.022297 0.473999 0.003707 -0.000182 0.000006 0.000017 9 C -0.003286 0.003707 4.920462 0.389135 0.391296 0.389735 10 H -0.000009 -0.000182 0.389135 0.506257 -0.023208 -0.023638 11 H 0.003095 0.000006 0.391296 -0.023208 0.496933 -0.023140 12 H -0.000321 0.000017 0.389735 -0.023638 -0.023140 0.501417 13 C -0.003245 -0.003001 -0.042119 -0.003093 -0.003452 0.004072 14 H 0.000049 0.000014 -0.003163 0.003269 -0.000343 0.000004 15 H -0.000538 0.003208 0.004101 0.000036 -0.000054 -0.000187 16 H 0.003398 -0.000308 -0.002642 -0.000387 0.002948 0.000010 17 O 0.000073 0.011027 0.002112 0.000026 -0.000081 0.000045 18 H -0.000005 -0.000289 -0.000083 -0.000013 0.000003 0.000004 13 14 15 16 17 18 1 C -0.033167 -0.002092 -0.003737 0.003678 0.274759 -0.025486 2 H -0.005389 0.003611 0.000187 -0.000040 -0.025107 -0.011227 3 H 0.004591 -0.000034 0.000226 -0.000144 -0.037687 0.005453 4 N 0.225079 -0.030477 -0.032513 -0.028516 -0.062564 0.000482 5 C -0.046601 0.003936 -0.002798 -0.003367 -0.004485 0.000025 6 H 0.003875 -0.000202 0.000042 0.000019 -0.000239 0.000003 7 H -0.003245 0.000049 -0.000538 0.003398 0.000073 -0.000005 8 H -0.003001 0.000014 0.003208 -0.000308 0.011027 -0.000289 9 C -0.042119 -0.003163 0.004101 -0.002642 0.002112 -0.000083 10 H -0.003093 0.003269 0.000036 -0.000387 0.000026 -0.000013 11 H -0.003452 -0.000343 -0.000054 0.002948 -0.000081 0.000003 12 H 0.004072 0.000004 -0.000187 0.000010 0.000045 0.000004 13 C 4.942816 0.387540 0.386616 0.392165 -0.000108 0.001972 14 H 0.387540 0.514749 -0.023884 -0.023187 -0.000480 -0.000044 15 H 0.386616 -0.023884 0.498325 -0.021881 0.010599 0.000201 16 H 0.392165 -0.023187 -0.021881 0.493671 0.000204 -0.000018 17 O -0.000108 -0.000480 0.010599 0.000204 8.022574 0.297586 18 H 0.001972 -0.000044 0.000201 -0.000018 0.297586 0.377030 Mulliken charges: 1 1 C 0.180146 2 H 0.160326 3 H 0.174727 4 N -0.403002 5 C -0.202774 6 H 0.175553 7 H 0.176859 8 H 0.200868 9 C -0.199576 10 H 0.177347 11 H 0.184007 12 H 0.180730 13 C -0.208550 14 H 0.170735 15 H 0.182052 16 H 0.184396 17 O -0.488252 18 H 0.354406 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515200 4 N -0.403002 5 C 0.350506 9 C 0.342509 13 C 0.328633 17 O -0.133846 Electronic spatial extent (au): = 779.8573 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0213 Y= 2.2488 Z= -1.4080 Tot= 4.8177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8113 YY= -31.3837 ZZ= -26.8687 XY= -4.5540 XZ= -1.6510 YZ= 0.0717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5432 YY= -3.0291 ZZ= 1.4859 XY= -4.5540 XZ= -1.6510 YZ= 0.0717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.4842 YYY= -77.7812 ZZZ= 11.6169 XYY= 10.2578 XXY= -23.5758 XXZ= 3.0228 XZZ= 22.8021 YZZ= -22.1067 YYZ= 9.8301 XYZ= 1.1016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3209 YYYY= -323.2275 ZZZZ= -207.8899 XXXY= 16.6438 XXXZ= 12.2163 YYYX= 4.7256 YYYZ= 37.3923 ZZZX= 5.9143 ZZZY= 24.5919 XXYY= -112.3397 XXZZ= -85.4855 YYZZ= -91.1454 XXYZ= 8.9918 YYXZ= 11.4314 ZZXY= 12.0563 N-N= 2.849052725530D+02 E-N=-1.231896532561D+03 KE= 2.866401863399D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|KL 1111|17-Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine scf=conver=9 nosymm||NMe3CH2OH OPT||1,1|C,-0.3536 824259,1.4523117322,-1.2473610443|H,-0.7829469014,0.9524565784,-2.1208 860702|H,-0.7905809106,2.4466716204,-1.1261804436|N,-0.8400948768,0.64 66020013,-0.0123172899|C,-0.3563802039,1.3380892765,1.2389407824|H,-0. 8147608621,2.3261024445,1.2936605468|H,-0.6493103542,0.7422334557,2.10 34355715|H,0.7269338563,1.431807784,1.1843974018|C,-2.3432117965,0.606 1572593,-0.0333424719|H,-2.6767893467,0.0849896489,-0.931641769|H,-2.6 94086731,0.0759092778,0.8522243219|H,-2.7283155642,1.6265818408,-0.027 4265457|C,-0.283800315,-0.750161754,-0.0642488595|H,-0.6323782433,-1.2 390197182,-0.9754624491|H,0.8036135975,-0.6931165735,-0.0521794167|H,- 0.6355541888,-1.3027781831,0.8070077483|O,1.0169707786,1.5426074552,-1 .254777743|H,1.407222398,0.9412677041,-1.9034071197||Version=EM64W-G09 RevD.01|HF=-289.3947063|RMSD=8.225e-010|RMSF=4.242e-007|Dipole=-0.5729 601,-0.602518,-0.1220343|Quadrupole=1.1473555,-2.2520959,1.1047404,-3. 3857955,-1.2274645,0.053314|PG=C01 [X(C4H12N1O1)]||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 27 minutes 38.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 17 15:02:52 2014.