Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4504. 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-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholF unctionalised_opt_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------- JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9 -------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.36317 1.49175 0.35726 H 1.22862 1.73291 0.97507 H 0.38524 2.07303 -0.56691 H -0.56161 1.66368 0.90632 C -0.87701 -0.36647 -0.80142 H -0.8243 0.20169 -1.73442 H -0.7892 -1.43774 -0.98805 C 1.63624 -0.30412 -0.8426 H 2.52944 -0.0725 -0.26061 H 1.62175 -1.36505 -1.09883 H 1.60812 0.30798 -1.74611 C 0.4146 -0.81853 1.2902 H -0.54972 -0.6634 1.7725 H 0.5412 -1.86884 1.02189 H 1.23924 -0.48257 1.91949 N 0.41207 0.01005 0.00397 O -2.00099 -0.10546 0.00924 H -2.52738 0.66839 -0.32262 Add virtual bond connecting atoms N16 and C5 Dist= 2.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 estimate D2E/DX2 ! ! R2 R(1,3) 1.092 estimate D2E/DX2 ! ! R3 R(1,4) 1.0892 estimate D2E/DX2 ! ! R4 R(1,16) 1.524 estimate D2E/DX2 ! ! R5 R(5,6) 1.0936 estimate D2E/DX2 ! ! R6 R(5,7) 1.0909 estimate D2E/DX2 ! ! R7 R(5,16) 1.5659 estimate D2E/DX2 ! ! R8 R(5,17) 1.4102 estimate D2E/DX2 ! ! R9 R(8,9) 1.0909 estimate D2E/DX2 ! ! R10 R(8,10) 1.0915 estimate D2E/DX2 ! ! R11 R(8,11) 1.0917 estimate D2E/DX2 ! ! R12 R(8,16) 1.5212 estimate D2E/DX2 ! ! R13 R(12,13) 1.0893 estimate D2E/DX2 ! ! R14 R(12,14) 1.0914 estimate D2E/DX2 ! ! R15 R(12,15) 1.0904 estimate D2E/DX2 ! ! R16 R(12,16) 1.53 estimate D2E/DX2 ! ! R17 R(17,18) 0.993 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2284 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6949 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.7183 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.086 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.7049 estimate D2E/DX2 ! ! A6 A(4,1,16) 107.3123 estimate D2E/DX2 ! ! A7 A(6,5,7) 111.12 estimate D2E/DX2 ! ! A8 A(6,5,16) 105.9136 estimate D2E/DX2 ! ! A9 A(6,5,17) 115.6373 estimate D2E/DX2 ! ! A10 A(7,5,16) 104.9413 estimate D2E/DX2 ! ! A11 A(7,5,17) 110.1357 estimate D2E/DX2 ! ! A12 A(16,5,17) 108.4189 estimate D2E/DX2 ! ! A13 A(9,8,10) 110.027 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.0941 estimate D2E/DX2 ! ! A15 A(9,8,16) 108.5505 estimate D2E/DX2 ! ! A16 A(10,8,11) 110.5091 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.7048 estimate D2E/DX2 ! ! A18 A(11,8,16) 108.9087 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.4003 estimate D2E/DX2 ! ! A20 A(13,12,15) 111.7225 estimate D2E/DX2 ! ! A21 A(13,12,16) 107.0749 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.5285 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.3413 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.6371 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.0613 estimate D2E/DX2 ! ! A26 A(1,16,8) 110.8317 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.3708 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.0617 estimate D2E/DX2 ! ! A29 A(5,16,12) 107.6696 estimate D2E/DX2 ! ! A30 A(8,16,12) 110.7734 estimate D2E/DX2 ! ! A31 A(5,17,18) 112.0017 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 176.1986 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -63.724 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 58.6897 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -63.7912 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 56.2862 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 178.6999 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 56.4332 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 176.5107 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -61.0757 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 64.22 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -56.9429 estimate D2E/DX2 ! ! D12 D(6,5,16,12) -177.2012 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -178.1425 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 60.6946 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -59.5638 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -60.4715 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 178.3657 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 58.1073 estimate D2E/DX2 ! ! D19 D(6,5,17,18) -8.5955 estimate D2E/DX2 ! ! D20 D(7,5,17,18) -135.5837 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 110.1144 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 61.9287 estimate D2E/DX2 ! ! D23 D(9,8,16,5) -177.9941 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -59.6649 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -178.4021 estimate D2E/DX2 ! ! D26 D(10,8,16,5) -58.3249 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 60.0043 estimate D2E/DX2 ! ! D28 D(11,8,16,1) -57.94 estimate D2E/DX2 ! ! D29 D(11,8,16,5) 62.1373 estimate D2E/DX2 ! ! D30 D(11,8,16,12) -179.5335 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 65.9939 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -52.386 estimate D2E/DX2 ! ! D33 D(13,12,16,8) -171.5576 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -174.9285 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 66.6917 estimate D2E/DX2 ! ! D36 D(14,12,16,8) -52.48 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -54.8164 estimate D2E/DX2 ! ! D38 D(15,12,16,5) -173.1963 estimate D2E/DX2 ! ! D39 D(15,12,16,8) 67.6321 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 0.363169 1.491748 0.357256 2 1 0 1.228621 1.732905 0.975073 3 1 0 0.385236 2.073028 -0.566906 4 1 0 -0.561614 1.663679 0.906319 5 6 0 -0.877005 -0.366469 -0.801422 6 1 0 -0.824302 0.201690 -1.734421 7 1 0 -0.789195 -1.437738 -0.988046 8 6 0 1.636240 -0.304122 -0.842604 9 1 0 2.529435 -0.072495 -0.260614 10 1 0 1.621748 -1.365052 -1.098828 11 1 0 1.608117 0.307978 -1.746113 12 6 0 0.414604 -0.818528 1.290202 13 1 0 -0.549720 -0.663397 1.772500 14 1 0 0.541195 -1.868841 1.021891 15 1 0 1.239240 -0.482572 1.919485 16 7 0 0.412068 0.010045 0.003965 17 8 0 -2.000988 -0.105459 0.009242 18 1 0 -2.527381 0.668393 -0.322619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090349 0.000000 3 H 1.091993 1.790162 0.000000 4 H 1.089153 1.792892 1.798467 0.000000 5 C 2.516652 3.463664 2.756700 2.671582 0.000000 6 H 2.729368 3.728333 2.515548 3.029839 1.093650 7 H 3.423400 4.240094 3.725872 3.641318 1.090943 8 C 2.507095 2.760359 2.700345 3.429509 2.514355 9 H 2.742504 2.545291 3.048717 3.732374 3.461608 10 H 3.444635 3.748727 3.692194 4.238030 2.707284 11 H 2.715763 3.095042 2.449769 3.685248 2.742836 12 C 2.492069 2.696616 3.436686 2.694758 2.499500 13 H 2.735129 3.088794 3.719541 2.483081 2.611581 14 H 3.430305 3.667059 4.252873 3.702464 2.755519 15 H 2.665708 2.408395 3.666409 2.979257 3.448957 16 N 1.524024 2.139639 2.140680 2.120567 1.565925 17 O 2.874269 3.839634 3.282045 2.450795 1.410192 18 H 3.081464 4.113969 3.242840 2.522919 2.005974 6 7 8 9 10 6 H 0.000000 7 H 1.801675 0.000000 8 C 2.665605 2.681226 0.000000 9 H 3.673532 3.661468 1.090945 0.000000 10 H 2.973520 2.414581 1.091528 1.788072 0.000000 11 H 2.434768 3.060930 1.091689 1.788937 1.793932 12 C 3.424044 2.650088 2.511149 2.726556 2.731913 13 H 3.622467 2.877076 3.427283 3.736832 3.667713 14 H 3.707956 2.448598 2.669047 2.970653 2.432868 15 H 4.251758 3.671597 2.796174 2.566242 3.167854 16 N 2.141804 2.126780 1.521176 2.135429 2.137842 17 O 2.125862 2.058639 3.740927 4.538573 3.992319 18 H 2.260857 2.810671 4.307193 5.111179 4.685368 11 12 13 14 15 11 H 0.000000 12 C 3.451478 0.000000 13 H 4.240338 1.089311 0.000000 14 H 3.679499 1.091409 1.790699 0.000000 15 H 3.767977 1.090361 1.804073 1.792954 0.000000 16 N 2.140577 1.530015 2.122799 2.140808 2.143852 17 O 4.034581 2.825670 2.350862 3.255406 3.780254 18 H 4.388460 3.669796 3.174009 4.202549 4.532018 16 17 18 16 N 0.000000 17 O 2.415825 0.000000 18 H 3.029924 0.993010 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363169 1.491748 0.357256 2 1 0 1.228621 1.732905 0.975073 3 1 0 0.385237 2.073028 -0.566906 4 1 0 -0.561614 1.663679 0.906319 5 6 0 -0.877005 -0.366469 -0.801422 6 1 0 -0.824302 0.201690 -1.734421 7 1 0 -0.789195 -1.437738 -0.988046 8 6 0 1.636240 -0.304122 -0.842604 9 1 0 2.529435 -0.072496 -0.260614 10 1 0 1.621748 -1.365052 -1.098828 11 1 0 1.608117 0.307978 -1.746113 12 6 0 0.414604 -0.818528 1.290202 13 1 0 -0.549720 -0.663397 1.772500 14 1 0 0.541195 -1.868841 1.021891 15 1 0 1.239240 -0.482572 1.919485 16 7 0 0.412068 0.010045 0.003965 17 8 0 -2.000988 -0.105458 0.009242 18 1 0 -2.527381 0.668394 -0.322619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4823080 2.6450029 2.6395402 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.5701315055 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.04D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392075228 A.U. after 14 cycles NFock= 14 Conv=0.41D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35141 -14.63646 -10.47273 -10.41335 -10.40970 Alpha occ. eigenvalues -- -10.40360 -1.22666 -1.16183 -0.91974 -0.91387 Alpha occ. eigenvalues -- -0.89969 -0.79943 -0.72407 -0.70134 -0.69104 Alpha occ. eigenvalues -- -0.66386 -0.63179 -0.60237 -0.59150 -0.57946 Alpha occ. eigenvalues -- -0.57669 -0.57242 -0.57052 -0.53008 -0.48300 Alpha virt. eigenvalues -- -0.12587 -0.10411 -0.07008 -0.06675 -0.06402 Alpha virt. eigenvalues -- -0.05205 -0.03114 -0.02664 -0.02180 -0.01445 Alpha virt. eigenvalues -- -0.00128 0.00357 0.01108 0.01986 0.03592 Alpha virt. eigenvalues -- 0.04729 0.06053 0.28980 0.29567 0.29806 Alpha virt. eigenvalues -- 0.31329 0.32062 0.36628 0.42190 0.42981 Alpha virt. eigenvalues -- 0.46291 0.53821 0.54877 0.56239 0.57786 Alpha virt. eigenvalues -- 0.59668 0.62021 0.64329 0.66176 0.66482 Alpha virt. eigenvalues -- 0.68301 0.69596 0.71113 0.71919 0.73270 Alpha virt. eigenvalues -- 0.74073 0.74506 0.75491 0.77608 0.78045 Alpha virt. eigenvalues -- 0.83985 0.90387 1.00465 1.03567 1.06522 Alpha virt. eigenvalues -- 1.18050 1.25062 1.25178 1.27337 1.30244 Alpha virt. eigenvalues -- 1.32403 1.41390 1.42915 1.55225 1.59013 Alpha virt. eigenvalues -- 1.59857 1.61849 1.62720 1.63682 1.66142 Alpha virt. eigenvalues -- 1.68158 1.69152 1.71307 1.80766 1.82261 Alpha virt. eigenvalues -- 1.83409 1.84553 1.85357 1.86435 1.88839 Alpha virt. eigenvalues -- 1.90038 1.90677 1.91060 1.91957 1.92594 Alpha virt. eigenvalues -- 2.03497 2.10815 2.12129 2.13772 2.20999 Alpha virt. eigenvalues -- 2.21950 2.22985 2.25850 2.36740 2.39764 Alpha virt. eigenvalues -- 2.40831 2.43814 2.44390 2.45614 2.46404 Alpha virt. eigenvalues -- 2.47569 2.49706 2.50677 2.62457 2.66578 Alpha virt. eigenvalues -- 2.67692 2.69365 2.72105 2.72760 2.73588 Alpha virt. eigenvalues -- 2.75049 2.78200 2.97687 3.03828 3.05481 Alpha virt. eigenvalues -- 3.06613 3.20769 3.21274 3.22305 3.23850 Alpha virt. eigenvalues -- 3.24332 3.26818 3.29949 3.32246 3.78053 Alpha virt. eigenvalues -- 3.96049 4.30301 4.32915 4.33534 4.34055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938115 0.391368 0.387192 0.384872 -0.032833 -0.004828 2 H 0.391368 0.494485 -0.023301 -0.021449 0.003518 -0.000053 3 H 0.387192 -0.023301 0.514953 -0.023687 -0.002011 0.003362 4 H 0.384872 -0.021449 -0.023687 0.497111 -0.004129 0.000123 5 C -0.032833 0.003518 -0.002011 -0.004129 4.735952 0.382555 6 H -0.004828 -0.000053 0.003362 0.000123 0.382555 0.548617 7 H 0.004176 -0.000135 -0.000052 0.000332 0.400295 -0.033690 8 C -0.038760 -0.002090 -0.002862 0.003844 -0.033672 0.000112 9 H -0.002933 0.002613 -0.000338 -0.000060 0.002736 -0.000070 10 H 0.003751 -0.000019 0.000013 -0.000173 -0.002413 -0.000652 11 H -0.002915 -0.000309 0.003259 0.000024 -0.003101 0.003723 12 C -0.043383 -0.003358 0.003657 -0.002650 -0.038532 0.003904 13 H -0.002678 -0.000286 0.000000 0.002882 -0.006803 0.000414 14 H 0.003593 0.000036 -0.000187 0.000035 -0.001951 -0.000032 15 H -0.003127 0.003475 0.000060 -0.000493 0.003369 -0.000150 16 N 0.223674 -0.028077 -0.029892 -0.033241 0.175833 -0.036003 17 O -0.003674 0.000241 -0.000395 0.014347 0.261644 -0.022321 18 H 0.001299 -0.000009 -0.000042 -0.000041 -0.021559 -0.010015 7 8 9 10 11 12 1 C 0.004176 -0.038760 -0.002933 0.003751 -0.002915 -0.043383 2 H -0.000135 -0.002090 0.002613 -0.000019 -0.000309 -0.003358 3 H -0.000052 -0.002862 -0.000338 0.000013 0.003259 0.003657 4 H 0.000332 0.003844 -0.000060 -0.000173 0.000024 -0.002650 5 C 0.400295 -0.033672 0.002736 -0.002413 -0.003101 -0.038532 6 H -0.033690 0.000112 -0.000070 -0.000652 0.003723 0.003904 7 H 0.526889 0.000031 -0.000236 0.004284 -0.000366 -0.004301 8 C 0.000031 4.912739 0.390790 0.389241 0.388594 -0.040335 9 H -0.000236 0.390790 0.495351 -0.023149 -0.023174 -0.002001 10 H 0.004284 0.389241 -0.023149 0.502182 -0.023707 -0.003239 11 H -0.000366 0.388594 -0.023174 -0.023707 0.506582 0.003629 12 C -0.004301 -0.040335 -0.002001 -0.003239 0.003629 4.939368 13 H -0.000328 0.003385 0.000000 0.000014 -0.000168 0.388407 14 H 0.003532 -0.002485 -0.000484 0.003278 0.000050 0.388052 15 H -0.000040 -0.002546 0.002686 -0.000265 -0.000038 0.390401 16 N -0.047351 0.228991 -0.027018 -0.029439 -0.029214 0.230452 17 O -0.035271 0.001944 -0.000071 0.000034 0.000019 -0.007974 18 H 0.004603 -0.000080 0.000003 0.000003 -0.000011 0.000256 13 14 15 16 17 18 1 C -0.002678 0.003593 -0.003127 0.223674 -0.003674 0.001299 2 H -0.000286 0.000036 0.003475 -0.028077 0.000241 -0.000009 3 H 0.000000 -0.000187 0.000060 -0.029892 -0.000395 -0.000042 4 H 0.002882 0.000035 -0.000493 -0.033241 0.014347 -0.000041 5 C -0.006803 -0.001951 0.003369 0.175833 0.261644 -0.021559 6 H 0.000414 -0.000032 -0.000150 -0.036003 -0.022321 -0.010015 7 H -0.000328 0.003532 -0.000040 -0.047351 -0.035271 0.004603 8 C 0.003385 -0.002485 -0.002546 0.228991 0.001944 -0.000080 9 H 0.000000 -0.000484 0.002686 -0.027018 -0.000071 0.000003 10 H 0.000014 0.003278 -0.000265 -0.029439 0.000034 0.000003 11 H -0.000168 0.000050 -0.000038 -0.029214 0.000019 -0.000011 12 C 0.388407 0.388052 0.390401 0.230452 -0.007974 0.000256 13 H 0.468820 -0.021620 -0.021323 -0.028687 0.013312 -0.000372 14 H -0.021620 0.507851 -0.023884 -0.030058 -0.000129 -0.000003 15 H -0.021323 -0.023884 0.503420 -0.028587 0.000084 -0.000006 16 N -0.028687 -0.030058 -0.028587 6.958095 -0.058975 0.001177 17 O 0.013312 -0.000129 0.000084 -0.058975 8.057527 0.285474 18 H -0.000372 -0.000003 -0.000006 0.001177 0.285474 0.378570 Mulliken charges: 1 1 C -0.202909 2 H 0.183350 3 H 0.170271 4 H 0.182355 5 C 0.181103 6 H 0.165003 7 H 0.177627 8 C -0.196842 9 H 0.185357 10 H 0.180257 11 H 0.177121 12 C -0.202352 13 H 0.205030 14 H 0.174407 15 H 0.176965 16 N -0.411681 17 O -0.505815 18 H 0.360753 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333067 5 C 0.523733 8 C 0.345893 12 C 0.354050 16 N -0.411681 17 O -0.145063 Electronic spatial extent (au): = 615.3396 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3930 Y= 1.0800 Z= -1.1537 Tot= 2.1066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7702 YY= -30.0272 ZZ= -30.4102 XY= -3.5660 XZ= 2.2617 YZ= -0.2215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6323 YY= -0.6247 ZZ= -1.0077 XY= -3.5660 XZ= 2.2617 YZ= -0.2215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8592 YYY= 1.2486 ZZZ= -0.2885 XYY= -2.0338 XXY= 9.7796 XXZ= -6.0443 XZZ= -0.1036 YZZ= -0.5379 YYZ= 0.0530 XYZ= 1.2701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -297.4864 YYYY= -178.6161 ZZZZ= -183.1062 XXXY= -27.9890 XXXZ= 10.1789 YYYX= -2.6646 YYYZ= 1.7478 ZZZX= 2.0364 ZZZY= -4.8134 XXYY= -84.6210 XXZZ= -82.2680 YYZZ= -60.0357 XXYZ= 0.3624 YYXZ= 1.6235 ZZXY= -0.3806 N-N= 2.825701315055D+02 E-N=-1.227232927023D+03 KE= 2.864197067567D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000820877 -0.009679897 -0.002632702 2 1 -0.000345515 -0.000019111 -0.000406422 3 1 -0.000145117 -0.000215755 0.000750607 4 1 0.001275266 0.001278878 0.000204501 5 6 -0.007304890 0.008727018 0.017822958 6 1 -0.002676413 0.000028046 0.000813379 7 1 -0.001479828 -0.000562512 -0.000299511 8 6 -0.007612729 0.002030609 0.005537494 9 1 -0.000469739 -0.000160517 -0.000339162 10 1 0.000217067 0.000744568 -0.000036450 11 1 0.000167479 -0.000494107 0.000563607 12 6 0.000299212 0.004861815 -0.008747819 13 1 0.001663675 -0.000419671 0.001535025 14 1 0.000070052 0.000633326 0.000422309 15 1 -0.000525656 -0.000256557 -0.000227344 16 7 -0.001646075 0.000135056 0.001126530 17 8 0.003254682 0.011422303 -0.021565050 18 1 0.014437652 -0.018053493 0.005478049 ------------------------------------------------------------------- Cartesian Forces: Max 0.021565050 RMS 0.005991421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024575227 RMS 0.004289832 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01557 Eigenvalues --- 0.04403 0.04758 0.05060 0.05436 0.05827 Eigenvalues --- 0.05880 0.05881 0.05908 0.06003 0.06058 Eigenvalues --- 0.06461 0.10626 0.13555 0.14289 0.14465 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22159 0.26340 0.29422 0.29982 0.30254 Eigenvalues --- 0.34394 0.34583 0.34618 0.34637 0.34650 Eigenvalues --- 0.34704 0.34704 0.34771 0.34772 0.34892 Eigenvalues --- 0.34911 0.43972 0.48939 RFO step: Lambda=-4.66629835D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03620115 RMS(Int)= 0.00069816 Iteration 2 RMS(Cart)= 0.00098805 RMS(Int)= 0.00011091 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00011090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06046 -0.00051 0.00000 -0.00144 -0.00144 2.05902 R2 2.06357 -0.00075 0.00000 -0.00215 -0.00215 2.06142 R3 2.05820 -0.00078 0.00000 -0.00220 -0.00220 2.05600 R4 2.87999 -0.00893 0.00000 -0.02933 -0.02933 2.85066 R5 2.06670 -0.00081 0.00000 -0.00232 -0.00232 2.06438 R6 2.06158 0.00048 0.00000 0.00138 0.00138 2.06296 R7 2.95917 -0.00666 0.00000 -0.02485 -0.02485 2.93432 R8 2.66488 -0.02458 0.00000 -0.05530 -0.05530 2.60957 R9 2.06159 -0.00060 0.00000 -0.00171 -0.00171 2.05988 R10 2.06269 -0.00072 0.00000 -0.00205 -0.00205 2.06064 R11 2.06299 -0.00075 0.00000 -0.00213 -0.00213 2.06087 R12 2.87461 -0.00982 0.00000 -0.03196 -0.03196 2.84264 R13 2.05850 -0.00085 0.00000 -0.00242 -0.00242 2.05608 R14 2.06246 -0.00070 0.00000 -0.00201 -0.00201 2.06046 R15 2.06048 -0.00061 0.00000 -0.00172 -0.00172 2.05876 R16 2.89131 -0.00851 0.00000 -0.02846 -0.02846 2.86285 R17 1.87652 -0.02355 0.00000 -0.04768 -0.04768 1.82884 A1 1.92385 -0.00016 0.00000 -0.00366 -0.00366 1.92019 A2 1.93199 -0.00094 0.00000 -0.00568 -0.00568 1.92631 A3 1.89749 -0.00038 0.00000 -0.00359 -0.00360 1.89390 A4 1.93882 -0.00079 0.00000 -0.00216 -0.00220 1.93662 A5 1.89726 0.00001 0.00000 0.00000 -0.00002 1.89724 A6 1.87295 0.00236 0.00000 0.01564 0.01562 1.88857 A7 1.93941 0.00029 0.00000 -0.00254 -0.00285 1.93656 A8 1.84854 0.00029 0.00000 0.00948 0.00962 1.85816 A9 2.01825 -0.00380 0.00000 -0.02770 -0.02795 1.99030 A10 1.83157 -0.00011 0.00000 0.00914 0.00914 1.84071 A11 1.92223 -0.00217 0.00000 -0.01164 -0.01202 1.91021 A12 1.89227 0.00622 0.00000 0.02916 0.02915 1.92141 A13 1.92033 -0.00015 0.00000 -0.00081 -0.00081 1.91952 A14 1.92150 -0.00010 0.00000 -0.00088 -0.00088 1.92063 A15 1.89456 -0.00005 0.00000 -0.00035 -0.00035 1.89421 A16 1.92875 -0.00026 0.00000 -0.00143 -0.00143 1.92731 A17 1.89726 0.00039 0.00000 0.00250 0.00250 1.89976 A18 1.90082 0.00018 0.00000 0.00105 0.00105 1.90187 A19 1.92685 -0.00071 0.00000 0.00065 0.00055 1.92740 A20 1.94993 -0.00136 0.00000 -0.00973 -0.00971 1.94022 A21 1.86881 0.00283 0.00000 0.01878 0.01875 1.88756 A22 1.92909 -0.00025 0.00000 -0.00480 -0.00481 1.92427 A23 1.89091 0.00007 0.00000 0.00105 0.00101 1.89192 A24 1.89608 -0.00045 0.00000 -0.00501 -0.00500 1.89107 A25 1.90348 0.00094 0.00000 0.01559 0.01536 1.91884 A26 1.93438 -0.00034 0.00000 -0.01339 -0.01336 1.92102 A27 1.90888 -0.00023 0.00000 0.00315 0.00273 1.91161 A28 1.90349 -0.00119 0.00000 -0.01258 -0.01241 1.89107 A29 1.87919 0.00149 0.00000 0.02161 0.02144 1.90063 A30 1.93336 -0.00059 0.00000 -0.01296 -0.01290 1.92046 A31 1.95480 -0.00582 0.00000 -0.03533 -0.03533 1.91947 D1 3.07525 0.00141 0.00000 0.04446 0.04448 3.11972 D2 -1.11219 0.00033 0.00000 0.03059 0.03057 -1.08163 D3 1.02433 -0.00079 0.00000 0.00763 0.00763 1.03196 D4 -1.11337 0.00099 0.00000 0.03794 0.03795 -1.07542 D5 0.98238 -0.00008 0.00000 0.02407 0.02404 1.00642 D6 3.11890 -0.00120 0.00000 0.00111 0.00111 3.12001 D7 0.98495 0.00140 0.00000 0.04433 0.04436 1.02931 D8 3.08069 0.00033 0.00000 0.03046 0.03045 3.11115 D9 -1.06597 -0.00079 0.00000 0.00750 0.00752 -1.05845 D10 1.12085 -0.00094 0.00000 -0.01726 -0.01732 1.10353 D11 -0.99384 -0.00038 0.00000 -0.00274 -0.00268 -0.99652 D12 -3.09275 0.00014 0.00000 0.00735 0.00753 -3.08522 D13 -3.10917 -0.00053 0.00000 -0.01165 -0.01183 -3.12101 D14 1.05932 0.00003 0.00000 0.00288 0.00280 1.06212 D15 -1.03958 0.00055 0.00000 0.01296 0.01301 -1.02657 D16 -1.05543 -0.00014 0.00000 -0.00651 -0.00662 -1.06205 D17 3.11307 0.00042 0.00000 0.00801 0.00802 3.12108 D18 1.01416 0.00094 0.00000 0.01810 0.01823 1.03239 D19 -0.15002 -0.00231 0.00000 -0.01474 -0.01431 -0.16433 D20 -2.36638 0.00231 0.00000 0.02170 0.02137 -2.34501 D21 1.92186 0.00016 0.00000 0.00088 0.00077 1.92263 D22 1.08086 -0.00037 0.00000 -0.00309 -0.00310 1.07776 D23 -3.10658 -0.00018 0.00000 -0.00015 -0.00015 -3.10673 D24 -1.04135 0.00055 0.00000 0.01082 0.01083 -1.03052 D25 -3.11370 -0.00035 0.00000 -0.00282 -0.00283 -3.11654 D26 -1.01796 -0.00016 0.00000 0.00011 0.00012 -1.01785 D27 1.04727 0.00057 0.00000 0.01109 0.01109 1.05837 D28 -1.01124 -0.00033 0.00000 -0.00244 -0.00245 -1.01369 D29 1.08450 -0.00014 0.00000 0.00050 0.00050 1.08500 D30 -3.13345 0.00060 0.00000 0.01147 0.01148 -3.12197 D31 1.15181 0.00041 0.00000 -0.01343 -0.01345 1.13836 D32 -0.91431 -0.00142 0.00000 -0.04616 -0.04624 -0.96054 D33 -2.99425 -0.00055 0.00000 -0.03664 -0.03665 -3.03089 D34 -3.05308 0.00117 0.00000 -0.00177 -0.00173 -3.05481 D35 1.16399 -0.00067 0.00000 -0.03450 -0.03452 1.12947 D36 -0.91595 0.00021 0.00000 -0.02498 -0.02493 -0.94088 D37 -0.95673 0.00066 0.00000 -0.00983 -0.00981 -0.96653 D38 -3.02285 -0.00118 0.00000 -0.04256 -0.04259 -3.06544 D39 1.18040 -0.00031 0.00000 -0.03304 -0.03301 1.14740 Item Value Threshold Converged? Maximum Force 0.024575 0.000450 NO RMS Force 0.004290 0.000300 NO Maximum Displacement 0.167788 0.001800 NO RMS Displacement 0.035863 0.001200 NO Predicted change in Energy=-2.410004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368341 1.479838 0.366105 2 1 0 1.256599 1.712003 0.952869 3 1 0 0.369321 2.059336 -0.558096 4 1 0 -0.530789 1.674897 0.946829 5 6 0 -0.874933 -0.361907 -0.794368 6 1 0 -0.826771 0.207883 -1.725177 7 1 0 -0.791584 -1.433113 -0.987552 8 6 0 1.602846 -0.295982 -0.824700 9 1 0 2.496917 -0.067646 -0.244449 10 1 0 1.588793 -1.354441 -1.086495 11 1 0 1.574188 0.319141 -1.724772 12 6 0 0.424782 -0.810080 1.288868 13 1 0 -0.512089 -0.649633 1.818343 14 1 0 0.533276 -1.860384 1.016937 15 1 0 1.275389 -0.485646 1.887293 16 7 0 0.394916 0.012515 0.017048 17 8 0 -2.007316 -0.116989 -0.042915 18 1 0 -2.492419 0.635000 -0.411409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089585 0.000000 3 H 1.090856 1.786315 0.000000 4 H 1.087990 1.787783 1.795213 0.000000 5 C 2.506881 3.449257 2.732473 2.701624 0.000000 6 H 2.723898 3.711433 2.494111 3.062572 1.092422 7 H 3.415128 4.225168 3.705312 3.670091 1.091672 8 C 2.468917 2.704005 2.672112 3.402216 2.478841 9 H 2.701540 2.477723 3.024747 3.690881 3.429048 10 H 3.410672 3.697626 3.663358 4.219469 2.672153 11 H 2.678255 3.034913 2.416840 3.661482 2.706967 12 C 2.469495 2.676886 3.412903 2.684254 2.495996 13 H 2.723747 3.074838 3.709833 2.482605 2.653432 14 H 3.407033 3.645443 4.227508 3.692609 2.740313 15 H 2.645728 2.388129 3.643874 2.968955 3.439549 16 N 1.508504 2.122856 2.126246 2.117766 1.552773 17 O 2.891522 3.871684 3.263465 2.524001 1.380928 18 H 3.082568 4.132351 3.199970 2.602727 1.938232 6 7 8 9 10 6 H 0.000000 7 H 1.799499 0.000000 8 C 2.639655 2.655727 0.000000 9 H 3.649023 3.637436 1.090042 0.000000 10 H 2.946815 2.383731 1.090445 1.785937 0.000000 11 H 2.403535 3.034925 1.090563 1.786726 1.791225 12 C 3.418641 2.655147 2.473722 2.682538 2.700667 13 H 3.659357 2.926603 3.403483 3.694311 3.653566 14 H 3.694137 2.440449 2.642529 2.942938 2.407181 15 H 4.236743 3.665352 2.738266 2.492223 3.113911 16 N 2.136828 2.122933 1.504262 2.119720 2.124081 17 O 2.080681 2.025470 3.698175 4.509009 3.943647 18 H 2.163978 2.738954 4.220039 5.041335 4.590197 11 12 13 14 15 11 H 0.000000 12 C 3.417353 0.000000 13 H 4.224304 1.088033 0.000000 14 H 3.653874 1.090347 1.789123 0.000000 15 H 3.712678 1.089450 1.796308 1.788339 0.000000 16 N 2.125710 1.514952 2.122678 2.127598 2.126314 17 O 3.980707 2.858168 2.446159 3.258424 3.825933 18 H 4.285089 3.672773 3.247119 4.173961 4.553707 16 17 18 16 N 0.000000 17 O 2.406468 0.000000 18 H 2.984588 0.967781 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405319 1.499711 0.229007 2 1 0 1.320397 1.765884 0.757193 3 1 0 0.373670 2.001211 -0.739219 4 1 0 -0.465936 1.755383 0.828397 5 6 0 -0.907558 -0.412207 -0.722506 6 1 0 -0.892465 0.078365 -1.698465 7 1 0 -0.844961 -1.496801 -0.829678 8 6 0 1.567279 -0.386395 -0.860951 9 1 0 2.487843 -0.124661 -0.339175 10 1 0 1.529796 -1.462456 -1.033454 11 1 0 1.507463 0.153036 -1.806871 12 6 0 0.474405 -0.707213 1.334955 13 1 0 -0.437141 -0.489674 1.887745 14 1 0 0.559012 -1.777830 1.146601 15 1 0 1.353436 -0.347567 1.868676 16 7 0 0.399959 0.008431 0.001766 17 8 0 -2.003990 -0.089298 0.052431 18 1 0 -2.495578 0.637096 -0.356583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5410716 2.6737415 2.6692280 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5896537727 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 0.040676 -0.018111 0.005870 Ang= 5.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394445784 A.U. after 12 cycles NFock= 12 Conv=0.91D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295483 -0.003366928 -0.001115708 2 1 -0.000058643 0.000692733 0.000073101 3 1 -0.000248499 0.000678418 0.000302388 4 1 -0.000212815 0.000871570 0.000351433 5 6 -0.002725096 -0.000260258 0.005164567 6 1 0.001206615 -0.000206893 -0.000887655 7 1 0.002050884 -0.000659644 -0.000992983 8 6 -0.001309992 0.000345440 0.001183888 9 1 0.000508942 -0.000240883 -0.000594636 10 1 0.000648242 0.000050047 -0.000491142 11 1 0.000686612 -0.000317047 -0.000300840 12 6 -0.000443848 0.001539626 -0.003838979 13 1 -0.000058711 -0.000124450 0.000845516 14 1 -0.000260016 -0.000238623 0.000656113 15 1 -0.000027185 -0.000317611 0.000602508 16 7 -0.000774717 -0.000150864 0.000229629 17 8 0.001986287 0.002193526 -0.003651209 18 1 -0.000672576 -0.000488160 0.002464010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005164567 RMS 0.001431123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004167362 RMS 0.000822811 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-03 DEPred=-2.41D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D-01 5.4089D-01 Trust test= 9.84D-01 RLast= 1.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.01558 Eigenvalues --- 0.04615 0.04845 0.04925 0.05223 0.05812 Eigenvalues --- 0.05874 0.05880 0.05919 0.05921 0.05945 Eigenvalues --- 0.06337 0.11315 0.13676 0.14267 0.14512 Eigenvalues --- 0.15416 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17101 Eigenvalues --- 0.22728 0.25169 0.28740 0.29865 0.30690 Eigenvalues --- 0.34417 0.34586 0.34617 0.34635 0.34648 Eigenvalues --- 0.34688 0.34712 0.34772 0.34783 0.34900 Eigenvalues --- 0.34953 0.42892 0.48395 RFO step: Lambda=-4.54907953D-04 EMin= 2.29683439D-03 Quartic linear search produced a step of -0.00352. Iteration 1 RMS(Cart)= 0.02042669 RMS(Int)= 0.00031976 Iteration 2 RMS(Cart)= 0.00032635 RMS(Int)= 0.00001899 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00014 0.00001 0.00027 0.00028 2.05929 R2 2.06142 0.00010 0.00001 0.00011 0.00011 2.06153 R3 2.05600 0.00052 0.00001 0.00129 0.00129 2.05730 R4 2.85066 -0.00117 0.00010 -0.00647 -0.00636 2.84430 R5 2.06438 0.00070 0.00001 0.00182 0.00183 2.06621 R6 2.06296 0.00098 0.00000 0.00293 0.00292 2.06588 R7 2.93432 -0.00275 0.00009 -0.01255 -0.01246 2.92185 R8 2.60957 -0.00142 0.00019 -0.00809 -0.00790 2.60168 R9 2.05988 0.00005 0.00001 -0.00001 0.00000 2.05988 R10 2.06064 0.00006 0.00001 -0.00001 0.00000 2.06064 R11 2.06087 0.00005 0.00001 -0.00004 -0.00003 2.06084 R12 2.84264 0.00058 0.00011 -0.00093 -0.00082 2.84182 R13 2.05608 0.00044 0.00001 0.00105 0.00106 2.05714 R14 2.06046 0.00004 0.00001 -0.00006 -0.00005 2.06040 R15 2.05876 0.00022 0.00001 0.00046 0.00047 2.05923 R16 2.86285 -0.00194 0.00010 -0.00906 -0.00896 2.85388 R17 1.82884 -0.00098 0.00017 -0.00620 -0.00603 1.82281 A1 1.92019 -0.00068 0.00001 -0.00421 -0.00421 1.91597 A2 1.92631 -0.00075 0.00002 -0.00509 -0.00509 1.92122 A3 1.89390 0.00072 0.00001 0.00434 0.00434 1.89823 A4 1.93662 -0.00086 0.00001 -0.00596 -0.00597 1.93064 A5 1.89724 0.00078 0.00000 0.00481 0.00480 1.90204 A6 1.88857 0.00089 -0.00005 0.00671 0.00664 1.89521 A7 1.93656 -0.00038 0.00001 -0.00745 -0.00757 1.92898 A8 1.85816 -0.00066 -0.00003 -0.00861 -0.00867 1.84949 A9 1.99030 0.00107 0.00010 0.00598 0.00606 1.99636 A10 1.84071 -0.00089 -0.00003 -0.00739 -0.00745 1.83326 A11 1.91021 0.00172 0.00004 0.01695 0.01698 1.92720 A12 1.92141 -0.00112 -0.00010 -0.00137 -0.00146 1.91996 A13 1.91952 -0.00082 0.00000 -0.00495 -0.00497 1.91455 A14 1.92063 -0.00083 0.00000 -0.00509 -0.00510 1.91552 A15 1.89421 0.00089 0.00000 0.00561 0.00559 1.89980 A16 1.92731 -0.00087 0.00001 -0.00580 -0.00581 1.92151 A17 1.89976 0.00085 -0.00001 0.00541 0.00539 1.90515 A18 1.90187 0.00085 0.00000 0.00525 0.00523 1.90710 A19 1.92740 -0.00069 0.00000 -0.00405 -0.00407 1.92333 A20 1.94022 -0.00078 0.00003 -0.00685 -0.00682 1.93339 A21 1.88756 0.00068 -0.00007 0.00538 0.00530 1.89286 A22 1.92427 -0.00060 0.00002 -0.00316 -0.00315 1.92112 A23 1.89192 0.00083 0.00000 0.00576 0.00574 1.89766 A24 1.89107 0.00066 0.00002 0.00358 0.00359 1.89466 A25 1.91884 -0.00031 -0.00005 -0.00348 -0.00354 1.91530 A26 1.92102 0.00010 0.00005 0.00271 0.00275 1.92378 A27 1.91161 0.00019 -0.00001 0.00089 0.00087 1.91248 A28 1.89107 0.00030 0.00004 0.00157 0.00162 1.89270 A29 1.90063 -0.00035 -0.00008 -0.00372 -0.00380 1.89683 A30 1.92046 0.00006 0.00005 0.00195 0.00199 1.92245 A31 1.91947 0.00417 0.00012 0.02272 0.02285 1.94232 D1 3.11972 -0.00019 -0.00016 0.02426 0.02411 -3.13936 D2 -1.08163 0.00005 -0.00011 0.02572 0.02561 -1.05602 D3 1.03196 0.00031 -0.00003 0.03042 0.03039 1.06236 D4 -1.07542 -0.00014 -0.00013 0.02449 0.02435 -1.05107 D5 1.00642 0.00009 -0.00008 0.02594 0.02585 1.03227 D6 3.12001 0.00036 0.00000 0.03065 0.03064 -3.13254 D7 1.02931 -0.00020 -0.00016 0.02404 0.02389 1.05320 D8 3.11115 0.00003 -0.00011 0.02550 0.02539 3.13654 D9 -1.05845 0.00030 -0.00003 0.03020 0.03018 -1.02827 D10 1.10353 0.00052 0.00006 -0.00534 -0.00531 1.09823 D11 -0.99652 0.00040 0.00001 -0.00753 -0.00755 -1.00407 D12 -3.08522 0.00035 -0.00003 -0.00865 -0.00869 -3.09391 D13 -3.12101 -0.00065 0.00004 -0.02147 -0.02140 3.14078 D14 1.06212 -0.00077 -0.00001 -0.02366 -0.02364 1.03848 D15 -1.02657 -0.00082 -0.00005 -0.02478 -0.02479 -1.05136 D16 -1.06205 0.00031 0.00002 -0.00631 -0.00630 -1.06835 D17 3.12108 0.00019 -0.00003 -0.00851 -0.00854 3.11254 D18 1.03239 0.00014 -0.00006 -0.00962 -0.00969 1.02270 D19 -0.16433 0.00041 0.00005 -0.02230 -0.02221 -0.18654 D20 -2.34501 -0.00124 -0.00008 -0.03029 -0.03039 -2.37541 D21 1.92263 -0.00052 0.00000 -0.03033 -0.03034 1.89229 D22 1.07776 0.00018 0.00001 0.00838 0.00839 1.08615 D23 -3.10673 0.00004 0.00000 0.00672 0.00672 -3.10001 D24 -1.03052 -0.00017 -0.00004 0.00428 0.00424 -1.02628 D25 -3.11654 0.00020 0.00001 0.00882 0.00883 -3.10771 D26 -1.01785 0.00006 0.00000 0.00716 0.00716 -1.01068 D27 1.05837 -0.00014 -0.00004 0.00472 0.00468 1.06305 D28 -1.01369 0.00016 0.00001 0.00817 0.00817 -1.00552 D29 1.08500 0.00002 0.00000 0.00650 0.00650 1.09150 D30 -3.12197 -0.00018 -0.00004 0.00407 0.00402 -3.11795 D31 1.13836 -0.00042 0.00005 -0.04522 -0.04518 1.09318 D32 -0.96054 0.00005 0.00016 -0.03924 -0.03908 -0.99963 D33 -3.03089 -0.00013 0.00013 -0.04006 -0.03993 -3.07083 D34 -3.05481 -0.00040 0.00001 -0.04373 -0.04372 -3.09853 D35 1.12947 0.00008 0.00012 -0.03775 -0.03762 1.09185 D36 -0.94088 -0.00011 0.00009 -0.03857 -0.03848 -0.97936 D37 -0.96653 -0.00026 0.00003 -0.04218 -0.04214 -1.00867 D38 -3.06544 0.00022 0.00015 -0.03619 -0.03604 -3.10148 D39 1.14740 0.00003 0.00012 -0.03701 -0.03689 1.11050 Item Value Threshold Converged? Maximum Force 0.004167 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.092783 0.001800 NO RMS Displacement 0.020464 0.001200 NO Predicted change in Energy=-2.331704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359064 1.476476 0.360176 2 1 0 1.255270 1.723937 0.928588 3 1 0 0.334868 2.057993 -0.562511 4 1 0 -0.528970 1.670830 0.959206 5 6 0 -0.868010 -0.363580 -0.795909 6 1 0 -0.813261 0.214528 -1.722352 7 1 0 -0.764018 -1.431761 -1.003998 8 6 0 1.605515 -0.296690 -0.820553 9 1 0 2.500245 -0.074190 -0.239054 10 1 0 1.595221 -1.353458 -1.089267 11 1 0 1.588355 0.318942 -1.720551 12 6 0 0.414692 -0.806761 1.283863 13 1 0 -0.506644 -0.616800 1.831665 14 1 0 0.484178 -1.862024 1.018556 15 1 0 1.282536 -0.511303 1.872924 16 7 0 0.393816 0.011877 0.014953 17 8 0 -1.997706 -0.128228 -0.045022 18 1 0 -2.485685 0.635005 -0.376354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089731 0.000000 3 H 1.090917 1.783846 0.000000 4 H 1.088675 1.785292 1.792131 0.000000 5 C 2.495606 3.440920 2.713929 2.708173 0.000000 6 H 2.702551 3.685731 2.462072 3.064700 1.093390 7 H 3.402958 4.215547 3.685220 3.679060 1.093218 8 C 2.468174 2.695385 2.688059 3.405099 2.474552 9 H 2.710774 2.479235 3.056090 3.695546 3.426219 10 H 3.411377 3.695627 3.674773 4.225487 2.670847 11 H 2.679639 3.017100 2.436511 3.673113 2.711922 12 C 2.463628 2.690209 3.409148 2.671022 2.483382 13 H 2.701209 3.065768 3.687104 2.448455 2.664367 14 H 3.405099 3.669031 4.229492 3.675737 2.714043 15 H 2.663169 2.426687 3.664792 2.979621 3.430647 16 N 1.505137 2.123201 2.126860 2.120206 1.546179 17 O 2.879865 3.867852 3.238558 2.530270 1.376748 18 H 3.056656 4.108940 3.164660 2.585611 1.946811 6 7 8 9 10 6 H 0.000000 7 H 1.796865 0.000000 8 C 2.631551 2.633767 0.000000 9 H 3.641820 3.617120 1.090041 0.000000 10 H 2.942815 2.362078 1.090445 1.782823 0.000000 11 H 2.403885 3.018620 1.090547 1.783516 1.787592 12 C 3.404149 2.648451 2.471194 2.684300 2.706340 13 H 3.662807 2.961653 3.405576 3.691027 3.673193 14 H 3.675322 2.415335 2.662704 2.973628 2.436386 15 H 4.224358 3.648603 2.721248 2.476758 3.095411 16 N 2.125166 2.112565 1.503828 2.123434 2.127631 17 O 2.081784 2.034900 3.689584 4.502458 3.937100 18 H 2.187582 2.762173 4.219395 5.037987 4.595218 11 12 13 14 15 11 H 0.000000 12 C 3.416313 0.000000 13 H 4.228814 1.088592 0.000000 14 H 3.671311 1.090319 1.787025 0.000000 15 H 3.700796 1.089698 1.792762 1.786552 0.000000 16 N 2.129128 1.510211 2.122853 2.127648 2.124993 17 O 3.983363 2.836549 2.446206 3.208893 3.819064 18 H 4.301693 3.639670 3.218535 4.123229 4.535721 16 17 18 16 N 0.000000 17 O 2.396373 0.000000 18 H 2.972026 0.964587 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394753 1.513260 0.072569 2 1 0 1.313557 1.844061 0.556183 3 1 0 0.345413 1.915221 -0.940393 4 1 0 -0.469021 1.831519 0.653791 5 6 0 -0.895763 -0.484535 -0.683365 6 1 0 -0.866390 -0.088121 -1.701940 7 1 0 -0.812825 -1.574552 -0.693785 8 6 0 1.576001 -0.470485 -0.799950 9 1 0 2.493474 -0.161774 -0.298821 10 1 0 1.542739 -1.558276 -0.868331 11 1 0 1.534928 -0.030954 -1.797155 12 6 0 0.453821 -0.561403 1.399879 13 1 0 -0.445097 -0.256261 1.932671 14 1 0 0.500421 -1.648607 1.331985 15 1 0 1.345625 -0.179090 1.895826 16 7 0 0.398598 0.009740 0.002924 17 8 0 -1.995143 -0.093407 0.047264 18 1 0 -2.484738 0.604894 -0.403404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5570962 2.6904163 2.6851298 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1692604833 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998646 0.051828 0.004275 -0.000933 Ang= 5.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394647928 A.U. after 11 cycles NFock= 11 Conv=0.84D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365616 -0.000495100 -0.000039874 2 1 0.000050932 0.000238111 0.000173234 3 1 0.000042042 0.000195988 -0.000088108 4 1 -0.000005362 0.000101092 0.000022006 5 6 -0.001318277 0.000833972 0.000722593 6 1 -0.000063660 -0.000430187 -0.000746875 7 1 -0.000520191 0.000023298 -0.000102863 8 6 0.000161299 0.000198604 0.000230197 9 1 0.000066787 0.000026460 0.000022070 10 1 -0.000025354 -0.000165963 0.000014598 11 1 -0.000048980 0.000079290 -0.000142673 12 6 0.000413985 0.000496092 -0.000305206 13 1 0.000002599 -0.000229399 -0.000037386 14 1 -0.000038737 -0.000156038 0.000094342 15 1 0.000116196 -0.000043018 0.000281132 16 7 0.000486893 0.000054822 0.000698119 17 8 0.001218534 -0.002412806 -0.000386613 18 1 -0.000904324 0.001684782 -0.000408692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412806 RMS 0.000567557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930851 RMS 0.000354967 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.02D-04 DEPred=-2.33D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9835D-01 Trust test= 8.67D-01 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00261 0.01457 Eigenvalues --- 0.04594 0.04846 0.04960 0.05371 0.05755 Eigenvalues --- 0.05815 0.05825 0.05865 0.05883 0.05904 Eigenvalues --- 0.06108 0.11676 0.13733 0.14189 0.14357 Eigenvalues --- 0.14540 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16725 Eigenvalues --- 0.22905 0.28016 0.28642 0.29851 0.30788 Eigenvalues --- 0.34344 0.34586 0.34621 0.34638 0.34652 Eigenvalues --- 0.34692 0.34707 0.34772 0.34816 0.34903 Eigenvalues --- 0.34955 0.42090 0.50963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.12075887D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89495 0.10505 Iteration 1 RMS(Cart)= 0.00666965 RMS(Int)= 0.00002515 Iteration 2 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00019 -0.00003 0.00053 0.00050 2.05979 R2 2.06153 0.00018 -0.00001 0.00047 0.00046 2.06199 R3 2.05730 0.00003 -0.00014 0.00035 0.00021 2.05751 R4 2.84430 0.00004 0.00067 -0.00141 -0.00075 2.84355 R5 2.06621 0.00040 -0.00019 0.00141 0.00122 2.06743 R6 2.06588 -0.00005 -0.00031 0.00050 0.00019 2.06608 R7 2.92185 0.00185 0.00131 0.00343 0.00474 2.92659 R8 2.60168 -0.00082 0.00083 -0.00368 -0.00285 2.59882 R9 2.05988 0.00007 0.00000 0.00017 0.00017 2.06005 R10 2.06064 0.00016 0.00000 0.00039 0.00039 2.06103 R11 2.06084 0.00016 0.00000 0.00040 0.00040 2.06124 R12 2.84182 0.00003 0.00009 -0.00030 -0.00021 2.84161 R13 2.05714 -0.00006 -0.00011 0.00006 -0.00005 2.05709 R14 2.06040 0.00012 0.00001 0.00030 0.00030 2.06071 R15 2.05923 0.00023 -0.00005 0.00069 0.00064 2.05987 R16 2.85388 0.00000 0.00094 -0.00210 -0.00116 2.85272 R17 1.82281 0.00193 0.00063 0.00192 0.00255 1.82536 A1 1.91597 -0.00017 0.00044 -0.00167 -0.00123 1.91474 A2 1.92122 -0.00018 0.00053 -0.00225 -0.00172 1.91950 A3 1.89823 0.00029 -0.00046 0.00254 0.00209 1.90032 A4 1.93064 -0.00010 0.00063 -0.00193 -0.00131 1.92934 A5 1.90204 0.00011 -0.00050 0.00169 0.00119 1.90323 A6 1.89521 0.00006 -0.00070 0.00178 0.00108 1.89629 A7 1.92898 -0.00030 0.00080 -0.00602 -0.00521 1.92377 A8 1.84949 0.00011 0.00091 0.00128 0.00219 1.85168 A9 1.99636 -0.00009 -0.00064 0.00295 0.00230 1.99866 A10 1.83326 0.00030 0.00078 0.00024 0.00103 1.83429 A11 1.92720 -0.00067 -0.00178 -0.00220 -0.00398 1.92322 A12 1.91996 0.00074 0.00015 0.00379 0.00394 1.92390 A13 1.91455 0.00001 0.00052 -0.00102 -0.00050 1.91405 A14 1.91552 0.00001 0.00054 -0.00089 -0.00035 1.91517 A15 1.89980 0.00004 -0.00059 0.00148 0.00089 1.90069 A16 1.92151 0.00004 0.00061 -0.00113 -0.00052 1.92099 A17 1.90515 -0.00007 -0.00057 0.00069 0.00012 1.90527 A18 1.90710 -0.00004 -0.00055 0.00093 0.00038 1.90748 A19 1.92333 -0.00019 0.00043 -0.00271 -0.00228 1.92105 A20 1.93339 -0.00012 0.00072 -0.00173 -0.00101 1.93238 A21 1.89286 0.00009 -0.00056 0.00161 0.00106 1.89392 A22 1.92112 -0.00015 0.00033 -0.00122 -0.00089 1.92024 A23 1.89766 0.00011 -0.00060 0.00160 0.00100 1.89865 A24 1.89466 0.00028 -0.00038 0.00264 0.00226 1.89692 A25 1.91530 0.00007 0.00037 0.00091 0.00128 1.91658 A26 1.92378 -0.00011 -0.00029 -0.00174 -0.00203 1.92175 A27 1.91248 -0.00001 -0.00009 -0.00011 -0.00020 1.91227 A28 1.89270 0.00002 -0.00017 0.00069 0.00052 1.89322 A29 1.89683 0.00014 0.00040 0.00179 0.00219 1.89902 A30 1.92245 -0.00011 -0.00021 -0.00148 -0.00169 1.92076 A31 1.94232 0.00021 -0.00240 0.00582 0.00342 1.94574 D1 -3.13936 0.00002 -0.00253 -0.00302 -0.00555 3.13828 D2 -1.05602 0.00003 -0.00269 -0.00267 -0.00536 -1.06138 D3 1.06236 -0.00018 -0.00319 -0.00570 -0.00889 1.05346 D4 -1.05107 0.00005 -0.00256 -0.00255 -0.00510 -1.05617 D5 1.03227 0.00006 -0.00272 -0.00220 -0.00491 1.02736 D6 -3.13254 -0.00015 -0.00322 -0.00523 -0.00845 -3.14098 D7 1.05320 0.00004 -0.00251 -0.00282 -0.00533 1.04786 D8 3.13654 0.00005 -0.00267 -0.00247 -0.00514 3.13139 D9 -1.02827 -0.00016 -0.00317 -0.00550 -0.00867 -1.03695 D10 1.09823 0.00015 0.00056 0.01126 0.01182 1.11005 D11 -1.00407 0.00023 0.00079 0.01241 0.01320 -0.99087 D12 -3.09391 0.00026 0.00091 0.01276 0.01367 -3.08024 D13 3.14078 -0.00001 0.00225 0.00512 0.00737 -3.13504 D14 1.03848 0.00007 0.00248 0.00627 0.00875 1.04723 D15 -1.05136 0.00011 0.00260 0.00662 0.00922 -1.04214 D16 -1.06835 -0.00025 0.00066 0.00460 0.00526 -1.06309 D17 3.11254 -0.00017 0.00090 0.00575 0.00664 3.11918 D18 1.02270 -0.00014 0.00102 0.00610 0.00711 1.02981 D19 -0.18654 -0.00071 0.00233 -0.01986 -0.01753 -0.20407 D20 -2.37541 0.00032 0.00319 -0.01225 -0.00906 -2.38446 D21 1.89229 -0.00009 0.00319 -0.01349 -0.01030 1.88199 D22 1.08615 -0.00007 -0.00088 -0.00670 -0.00758 1.07856 D23 -3.10001 -0.00004 -0.00071 -0.00620 -0.00691 -3.10692 D24 -1.02628 0.00008 -0.00045 -0.00447 -0.00492 -1.03120 D25 -3.10771 -0.00008 -0.00093 -0.00666 -0.00759 -3.11529 D26 -1.01068 -0.00004 -0.00075 -0.00616 -0.00691 -1.01759 D27 1.06305 0.00008 -0.00049 -0.00443 -0.00492 1.05813 D28 -1.00552 -0.00009 -0.00086 -0.00706 -0.00792 -1.01344 D29 1.09150 -0.00006 -0.00068 -0.00656 -0.00724 1.08426 D30 -3.11795 0.00006 -0.00042 -0.00483 -0.00525 -3.12320 D31 1.09318 0.00023 0.00475 0.00756 0.01231 1.10549 D32 -0.99963 0.00007 0.00411 0.00543 0.00954 -0.99009 D33 -3.07083 0.00002 0.00419 0.00438 0.00858 -3.06225 D34 -3.09853 0.00011 0.00459 0.00616 0.01076 -3.08778 D35 1.09185 -0.00005 0.00395 0.00404 0.00799 1.09983 D36 -0.97936 -0.00010 0.00404 0.00298 0.00703 -0.97233 D37 -1.00867 0.00015 0.00443 0.00716 0.01159 -0.99709 D38 -3.10148 -0.00001 0.00379 0.00504 0.00882 -3.09266 D39 1.11050 -0.00006 0.00388 0.00398 0.00786 1.11836 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.023992 0.001800 NO RMS Displacement 0.006667 0.001200 NO Predicted change in Energy=-2.783666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360694 1.475337 0.362385 2 1 0 1.254548 1.721836 0.935403 3 1 0 0.341847 2.059150 -0.559264 4 1 0 -0.529161 1.672686 0.957927 5 6 0 -0.871723 -0.363746 -0.795760 6 1 0 -0.813070 0.204722 -1.728670 7 1 0 -0.773115 -1.433615 -0.998261 8 6 0 1.604184 -0.295350 -0.820673 9 1 0 2.499664 -0.066928 -0.242461 10 1 0 1.598028 -1.353421 -1.085194 11 1 0 1.582889 0.316244 -1.723589 12 6 0 0.418254 -0.807806 1.283511 13 1 0 -0.505872 -0.627851 1.829933 14 1 0 0.496874 -1.862650 1.018432 15 1 0 1.281806 -0.506688 1.876623 16 7 0 0.392822 0.011408 0.015787 17 8 0 -2.002989 -0.123789 -0.051488 18 1 0 -2.486214 0.645253 -0.380280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089994 0.000000 3 H 1.091159 1.783489 0.000000 4 H 1.088788 1.784528 1.791613 0.000000 5 C 2.498475 3.444939 2.720130 2.709210 0.000000 6 H 2.713797 3.697833 2.477952 3.074626 1.094037 7 H 3.405713 4.219875 3.692596 3.679033 1.093320 8 C 2.466014 2.697237 2.684306 3.404078 2.476977 9 H 2.705478 2.477368 3.045775 3.693368 3.429357 10 H 3.410037 3.695672 3.674266 4.225707 2.676360 11 H 2.681146 3.025514 2.435890 3.673039 2.710789 12 C 2.462626 2.686941 3.408972 2.675153 2.486886 13 H 2.707034 3.069249 3.694166 2.460367 2.664181 14 H 3.404570 3.664629 4.230091 3.681713 2.722327 15 H 2.658907 2.419288 3.660682 2.978804 3.435077 16 N 1.504743 2.124577 2.127564 2.120737 1.548685 17 O 2.883660 3.871929 3.243657 2.533458 1.375239 18 H 3.057037 4.108936 3.166870 2.583887 1.948662 6 7 8 9 10 6 H 0.000000 7 H 1.794225 0.000000 8 C 2.630142 2.641730 0.000000 9 H 3.640991 3.626313 1.090133 0.000000 10 H 2.941983 2.374091 1.090653 1.782753 0.000000 11 H 2.398559 3.023055 1.090759 1.783545 1.787612 12 C 3.408021 2.649053 2.469136 2.685099 2.701912 13 H 3.667588 2.952855 3.404204 3.693602 3.667535 14 H 3.679205 2.421568 2.657983 2.970798 2.428394 15 H 4.229982 3.653334 2.724701 2.483361 3.096661 16 N 2.129478 2.115607 1.503717 2.124055 2.127778 17 O 2.082490 2.030914 3.692259 4.507059 3.943078 18 H 2.193543 2.763747 4.220194 5.038370 4.601373 11 12 13 14 15 11 H 0.000000 12 C 3.415042 0.000000 13 H 4.228682 1.088563 0.000000 14 H 3.666836 1.090479 1.785710 0.000000 15 H 3.705319 1.090034 1.792388 1.786405 0.000000 16 N 2.129463 1.509597 2.123070 2.127961 2.126364 17 O 3.980964 2.848249 2.456661 3.227643 3.828068 18 H 4.297712 3.649043 3.229178 4.140626 4.540766 16 17 18 16 N 0.000000 17 O 2.400565 0.000000 18 H 2.974471 0.965938 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397186 1.513613 -0.037513 2 1 0 1.316132 1.879226 0.420690 3 1 0 0.348032 1.842606 -1.076732 4 1 0 -0.465678 1.875712 0.519092 5 6 0 -0.901899 -0.533624 -0.640489 6 1 0 -0.874249 -0.224002 -1.689434 7 1 0 -0.823844 -1.621564 -0.565370 8 6 0 1.571629 -0.526957 -0.770987 9 1 0 2.492201 -0.177522 -0.303191 10 1 0 1.542655 -1.617108 -0.755037 11 1 0 1.521104 -0.166270 -1.799145 12 6 0 0.465418 -0.458774 1.435431 13 1 0 -0.433861 -0.125311 1.950280 14 1 0 0.521159 -1.547766 1.446970 15 1 0 1.355526 -0.034583 1.900129 16 7 0 0.398486 0.009385 0.001823 17 8 0 -1.999491 -0.087137 0.057524 18 1 0 -2.486650 0.582436 -0.439854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565661 2.6843522 2.6787608 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0197528227 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999333 0.036440 -0.002256 0.000179 Ang= 4.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.394678211 A.U. after 10 cycles NFock= 10 Conv=0.88D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032299 0.000151342 -0.000056396 2 1 0.000002907 -0.000044859 0.000024551 3 1 -0.000002683 -0.000022761 -0.000055525 4 1 -0.000028648 -0.000050567 0.000038380 5 6 -0.000840412 0.000123977 -0.000258885 6 1 0.000092080 -0.000048223 -0.000061359 7 1 0.000010845 0.000023364 0.000179894 8 6 0.000183307 -0.000079578 -0.000258272 9 1 -0.000051368 0.000021923 0.000092428 10 1 -0.000072511 -0.000039023 0.000017173 11 1 -0.000051149 0.000051482 0.000000855 12 6 0.000016695 -0.000017481 0.000055017 13 1 -0.000110168 0.000033029 -0.000018704 14 1 -0.000019268 -0.000031681 -0.000036579 15 1 -0.000002749 0.000017084 -0.000011983 16 7 0.000642720 0.000267938 0.000410363 17 8 0.000254996 -0.001077922 0.000014058 18 1 0.000007704 0.000721954 -0.000075017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077922 RMS 0.000252132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596984 RMS 0.000118066 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.03D-05 DEPred=-2.78D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 8.4853D-01 1.6734D-01 Trust test= 1.09D+00 RLast= 5.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00275 0.00971 Eigenvalues --- 0.04670 0.04883 0.04999 0.05423 0.05755 Eigenvalues --- 0.05808 0.05812 0.05844 0.05861 0.05880 Eigenvalues --- 0.06382 0.12515 0.13577 0.14300 0.14510 Eigenvalues --- 0.15697 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16156 0.17541 Eigenvalues --- 0.23058 0.26576 0.28120 0.29847 0.30769 Eigenvalues --- 0.34300 0.34571 0.34612 0.34631 0.34647 Eigenvalues --- 0.34697 0.34706 0.34770 0.34773 0.34908 Eigenvalues --- 0.35061 0.41199 0.48447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.74462423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19766 -0.17848 -0.01918 Iteration 1 RMS(Cart)= 0.00510422 RMS(Int)= 0.00005529 Iteration 2 RMS(Cart)= 0.00005351 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00001 0.00010 0.00011 0.00021 2.06000 R2 2.06199 0.00003 0.00009 0.00020 0.00029 2.06228 R3 2.05751 0.00004 0.00007 0.00018 0.00025 2.05776 R4 2.84355 0.00002 -0.00027 -0.00045 -0.00072 2.84283 R5 2.06743 0.00003 0.00028 0.00038 0.00066 2.06809 R6 2.06608 -0.00006 0.00009 -0.00007 0.00003 2.06610 R7 2.92659 0.00056 0.00070 0.00292 0.00361 2.93020 R8 2.59882 -0.00031 -0.00072 -0.00203 -0.00274 2.59608 R9 2.06005 0.00001 0.00003 0.00006 0.00009 2.06015 R10 2.06103 0.00003 0.00008 0.00018 0.00026 2.06129 R11 2.06124 0.00003 0.00008 0.00016 0.00024 2.06148 R12 2.84161 0.00010 -0.00006 0.00008 0.00002 2.84163 R13 2.05709 0.00009 0.00001 0.00031 0.00032 2.05740 R14 2.06071 0.00004 0.00006 0.00017 0.00023 2.06094 R15 2.05987 0.00000 0.00013 0.00011 0.00024 2.06011 R16 2.85272 -0.00001 -0.00040 -0.00073 -0.00113 2.85159 R17 1.82536 0.00060 0.00039 0.00143 0.00182 1.82718 A1 1.91474 0.00006 -0.00032 0.00017 -0.00016 1.91459 A2 1.91950 0.00003 -0.00044 -0.00046 -0.00090 1.91860 A3 1.90032 -0.00004 0.00050 0.00013 0.00063 1.90095 A4 1.92934 0.00006 -0.00037 0.00008 -0.00029 1.92905 A5 1.90323 -0.00004 0.00033 0.00012 0.00045 1.90367 A6 1.89629 -0.00006 0.00034 -0.00004 0.00030 1.89659 A7 1.92377 0.00004 -0.00118 -0.00062 -0.00180 1.92197 A8 1.85168 -0.00012 0.00027 -0.00054 -0.00028 1.85140 A9 1.99866 0.00017 0.00057 0.00245 0.00302 2.00168 A10 1.83429 0.00003 0.00006 -0.00023 -0.00017 1.83413 A11 1.92322 -0.00008 -0.00046 -0.00179 -0.00225 1.92097 A12 1.92390 -0.00005 0.00075 0.00057 0.00132 1.92521 A13 1.91405 0.00009 -0.00019 0.00041 0.00022 1.91427 A14 1.91517 0.00009 -0.00017 0.00043 0.00026 1.91544 A15 1.90069 -0.00013 0.00028 -0.00069 -0.00041 1.90028 A16 1.92099 0.00007 -0.00021 0.00035 0.00013 1.92112 A17 1.90527 -0.00007 0.00013 -0.00036 -0.00023 1.90504 A18 1.90748 -0.00005 0.00017 -0.00016 0.00001 1.90749 A19 1.92105 0.00003 -0.00053 -0.00056 -0.00109 1.91997 A20 1.93238 0.00005 -0.00033 -0.00003 -0.00036 1.93202 A21 1.89392 -0.00010 0.00031 -0.00035 -0.00004 1.89388 A22 1.92024 0.00003 -0.00024 0.00016 -0.00007 1.92016 A23 1.89865 -0.00002 0.00031 0.00015 0.00045 1.89911 A24 1.89692 0.00000 0.00052 0.00063 0.00115 1.89807 A25 1.91658 0.00000 0.00019 -0.00021 -0.00003 1.91656 A26 1.92175 0.00000 -0.00035 0.00018 -0.00016 1.92159 A27 1.91227 0.00001 -0.00002 0.00032 0.00029 1.91257 A28 1.89322 -0.00001 0.00013 -0.00027 -0.00014 1.89308 A29 1.89902 -0.00007 0.00036 -0.00072 -0.00036 1.89866 A30 1.92076 0.00007 -0.00030 0.00069 0.00039 1.92115 A31 1.94574 -0.00027 0.00111 -0.00106 0.00005 1.94579 D1 3.13828 -0.00004 -0.00064 -0.00023 -0.00086 3.13741 D2 -1.06138 -0.00005 -0.00057 -0.00058 -0.00115 -1.06253 D3 1.05346 0.00004 -0.00117 0.00059 -0.00058 1.05288 D4 -1.05617 -0.00002 -0.00054 0.00013 -0.00042 -1.05659 D5 1.02736 -0.00003 -0.00048 -0.00023 -0.00071 1.02665 D6 -3.14098 0.00006 -0.00108 0.00094 -0.00014 -3.14112 D7 1.04786 -0.00001 -0.00060 0.00028 -0.00032 1.04755 D8 3.13139 -0.00002 -0.00053 -0.00008 -0.00061 3.13079 D9 -1.03695 0.00007 -0.00114 0.00110 -0.00004 -1.03699 D10 1.11005 0.00002 0.00224 -0.00769 -0.00545 1.10459 D11 -0.99087 0.00002 0.00247 -0.00762 -0.00515 -0.99602 D12 -3.08024 -0.00001 0.00254 -0.00787 -0.00533 -3.08557 D13 -3.13504 0.00002 0.00105 -0.00874 -0.00770 3.14045 D14 1.04723 0.00003 0.00128 -0.00867 -0.00739 1.03984 D15 -1.04214 0.00000 0.00135 -0.00892 -0.00757 -1.04971 D16 -1.06309 -0.00008 0.00092 -0.01069 -0.00978 -1.07286 D17 3.11918 -0.00008 0.00115 -0.01062 -0.00947 3.10971 D18 1.02981 -0.00011 0.00122 -0.01087 -0.00965 1.02016 D19 -0.20407 -0.00015 -0.00389 -0.02040 -0.02429 -0.22836 D20 -2.38446 -0.00027 -0.00237 -0.01999 -0.02236 -2.40683 D21 1.88199 -0.00023 -0.00262 -0.01900 -0.02162 1.86038 D22 1.07856 0.00003 -0.00134 0.00380 0.00246 1.08102 D23 -3.10692 0.00003 -0.00124 0.00348 0.00224 -3.10468 D24 -1.03120 -0.00003 -0.00089 0.00284 0.00195 -1.02925 D25 -3.11529 0.00002 -0.00133 0.00368 0.00235 -3.11295 D26 -1.01759 0.00002 -0.00123 0.00336 0.00213 -1.01546 D27 1.05813 -0.00003 -0.00088 0.00272 0.00184 1.05996 D28 -1.01344 0.00003 -0.00141 0.00379 0.00238 -1.01106 D29 1.08426 0.00003 -0.00131 0.00347 0.00216 1.08642 D30 -3.12320 -0.00003 -0.00096 0.00283 0.00187 -3.12134 D31 1.10549 -0.00001 0.00157 0.00176 0.00333 1.10882 D32 -0.99009 0.00002 0.00114 0.00227 0.00341 -0.98668 D33 -3.06225 0.00004 0.00093 0.00263 0.00356 -3.05869 D34 -3.08778 -0.00004 0.00129 0.00097 0.00226 -3.08552 D35 1.09983 -0.00001 0.00086 0.00148 0.00234 1.10217 D36 -0.97233 0.00001 0.00065 0.00184 0.00250 -0.96984 D37 -0.99709 -0.00002 0.00148 0.00163 0.00311 -0.99397 D38 -3.09266 0.00002 0.00105 0.00214 0.00319 -3.08947 D39 1.11836 0.00003 0.00085 0.00250 0.00335 1.12171 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.031256 0.001800 NO RMS Displacement 0.005128 0.001200 NO Predicted change in Energy=-1.090629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361494 1.475777 0.360310 2 1 0 1.254492 1.722834 0.934636 3 1 0 0.344134 2.059156 -0.561823 4 1 0 -0.528909 1.674659 0.954760 5 6 0 -0.872663 -0.363832 -0.797831 6 1 0 -0.815514 0.208274 -1.729017 7 1 0 -0.770452 -1.432292 -1.005984 8 6 0 1.604738 -0.296171 -0.820191 9 1 0 2.499799 -0.069774 -0.240442 10 1 0 1.596855 -1.354142 -1.085624 11 1 0 1.585418 0.316396 -1.722643 12 6 0 0.416587 -0.806137 1.283176 13 1 0 -0.509638 -0.627749 1.826884 14 1 0 0.497133 -1.861304 1.019458 15 1 0 1.277702 -0.503719 1.879397 16 7 0 0.393034 0.011843 0.015331 17 8 0 -2.003639 -0.135003 -0.052296 18 1 0 -2.481102 0.645977 -0.363740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090107 0.000000 3 H 1.091312 1.783607 0.000000 4 H 1.088918 1.784165 1.791666 0.000000 5 C 2.499719 3.446797 2.721611 2.710200 0.000000 6 H 2.712415 3.697819 2.476467 3.071658 1.094385 7 H 3.406600 4.221519 3.691854 3.681847 1.093335 8 C 2.465571 2.697865 2.683923 3.403979 2.478426 9 H 2.705915 2.478920 3.046722 3.693863 3.430839 10 H 3.409587 3.696816 3.673456 4.225597 2.676202 11 H 2.679711 3.024684 2.434235 3.672022 2.712960 12 C 2.462082 2.686868 3.408691 2.675101 2.487647 13 H 2.708233 3.071400 3.695173 2.462123 2.662812 14 H 3.404259 3.664264 4.230113 3.682387 2.724207 15 H 2.658094 2.418812 3.660523 2.977268 3.436741 16 N 1.504363 2.124788 2.127672 2.120722 1.550598 17 O 2.891143 3.878274 3.253611 2.542413 1.373787 18 H 3.048470 4.098788 3.165165 2.570542 1.948133 6 7 8 9 10 6 H 0.000000 7 H 1.793395 0.000000 8 C 2.634017 2.639473 0.000000 9 H 3.644786 3.624507 1.090183 0.000000 10 H 2.945271 2.369935 1.090788 1.783043 0.000000 11 H 2.403374 3.020205 1.090886 1.783855 1.787910 12 C 3.408871 2.653560 2.468992 2.683918 2.702694 13 H 3.665641 2.956426 3.404047 3.693492 3.667105 14 H 3.682432 2.427599 2.657204 2.967759 2.428573 15 H 4.231918 3.658224 2.727234 2.485065 3.101036 16 N 2.131178 2.117146 1.503728 2.123803 2.127722 17 O 2.083476 2.028110 3.692699 4.507839 3.939242 18 H 2.197668 2.767309 4.217828 5.033574 4.599057 11 12 13 14 15 11 H 0.000000 12 C 3.414849 0.000000 13 H 4.228453 1.088730 0.000000 14 H 3.666859 1.090601 1.785268 0.000000 15 H 3.707016 1.090163 1.792407 1.786566 0.000000 16 N 2.129575 1.508998 2.122644 2.127859 2.126778 17 O 3.984364 2.844539 2.450746 3.222210 3.825518 18 H 4.300212 3.635597 3.210589 4.131534 4.525712 16 17 18 16 N 0.000000 17 O 2.402119 0.000000 18 H 2.967571 0.966900 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404971 1.509826 -0.107579 2 1 0 1.323860 1.892854 0.336568 3 1 0 0.360757 1.790755 -1.161185 4 1 0 -0.457906 1.901824 0.428633 5 6 0 -0.903825 -0.557501 -0.619251 6 1 0 -0.874139 -0.292075 -1.680546 7 1 0 -0.827376 -1.641668 -0.500429 8 6 0 1.571537 -0.567584 -0.742032 9 1 0 2.492364 -0.202694 -0.286584 10 1 0 1.535902 -1.655870 -0.677358 11 1 0 1.526619 -0.252872 -1.785570 12 6 0 0.459168 -0.391942 1.455172 13 1 0 -0.441836 -0.033693 1.950332 14 1 0 0.511995 -1.479464 1.517742 15 1 0 1.347971 0.051314 1.904624 16 7 0 0.398951 0.009456 0.001786 17 8 0 -2.000602 -0.085129 0.059893 18 1 0 -2.477165 0.579638 -0.455731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561799 2.6835104 2.6773669 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9952422115 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 0.022940 0.000952 0.001583 Ang= 2.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394691630 A.U. after 10 cycles NFock= 10 Conv=0.77D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110782 0.000317520 -0.000045910 2 1 -0.000044547 -0.000077010 -0.000013278 3 1 0.000003099 -0.000092575 0.000012077 4 1 0.000002109 -0.000070635 0.000056191 5 6 0.000061659 -0.000321788 -0.000576108 6 1 -0.000008534 0.000079744 0.000230151 7 1 0.000121493 0.000047066 0.000301012 8 6 0.000142711 -0.000088130 -0.000258500 9 1 -0.000040258 0.000018080 0.000024068 10 1 -0.000034587 0.000063993 0.000042722 11 1 -0.000042817 -0.000013021 0.000060194 12 6 -0.000112544 -0.000261028 0.000365573 13 1 0.000010391 0.000042329 -0.000059353 14 1 0.000010263 0.000043841 -0.000059565 15 1 -0.000017610 0.000032755 -0.000145517 16 7 0.000491299 0.000159077 -0.000011041 17 8 -0.000755980 0.000172903 -0.000139074 18 1 0.000324635 -0.000053121 0.000216358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755980 RMS 0.000199406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416607 RMS 0.000099668 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.34D-05 DEPred=-1.09D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 8.4853D-01 1.4300D-01 Trust test= 1.23D+00 RLast= 4.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00231 0.00259 0.00271 0.00502 Eigenvalues --- 0.04653 0.04890 0.05040 0.05661 0.05756 Eigenvalues --- 0.05807 0.05812 0.05832 0.05861 0.05924 Eigenvalues --- 0.06741 0.12477 0.13856 0.14339 0.14517 Eigenvalues --- 0.15831 0.15964 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.16634 0.18055 Eigenvalues --- 0.23523 0.25798 0.28836 0.29848 0.30778 Eigenvalues --- 0.34488 0.34595 0.34626 0.34646 0.34671 Eigenvalues --- 0.34700 0.34735 0.34772 0.34906 0.35035 Eigenvalues --- 0.35382 0.43552 0.54755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.57733480D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16855 0.12585 -0.25300 -0.04140 Iteration 1 RMS(Cart)= 0.00683951 RMS(Int)= 0.00006649 Iteration 2 RMS(Cart)= 0.00006678 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 -0.00006 0.00019 -0.00006 0.00013 2.06014 R2 2.06228 -0.00006 0.00019 -0.00002 0.00017 2.06245 R3 2.05776 0.00002 0.00016 0.00016 0.00032 2.05808 R4 2.84283 0.00008 -0.00060 -0.00013 -0.00074 2.84210 R5 2.06809 -0.00015 0.00055 -0.00010 0.00045 2.06854 R6 2.06610 -0.00009 0.00018 -0.00027 -0.00008 2.06602 R7 2.93020 0.00021 0.00149 0.00281 0.00430 2.93450 R8 2.59608 0.00042 -0.00163 -0.00062 -0.00225 2.59384 R9 2.06015 -0.00002 0.00007 0.00000 0.00007 2.06022 R10 2.06129 -0.00007 0.00016 -0.00007 0.00009 2.06138 R11 2.06148 -0.00006 0.00016 -0.00003 0.00012 2.06160 R12 2.84163 0.00010 -0.00009 0.00027 0.00018 2.84181 R13 2.05740 -0.00003 0.00008 0.00008 0.00016 2.05756 R14 2.06094 -0.00003 0.00013 0.00005 0.00017 2.06111 R15 2.06011 -0.00008 0.00025 -0.00011 0.00013 2.06024 R16 2.85159 0.00016 -0.00090 -0.00007 -0.00097 2.85062 R17 1.82718 -0.00027 0.00081 0.00042 0.00122 1.82840 A1 1.91459 0.00008 -0.00056 0.00048 -0.00009 1.91450 A2 1.91860 0.00004 -0.00087 -0.00046 -0.00133 1.91727 A3 1.90095 -0.00007 0.00090 -0.00022 0.00068 1.90163 A4 1.92905 0.00009 -0.00068 0.00060 -0.00008 1.92897 A5 1.90367 -0.00007 0.00062 -0.00009 0.00053 1.90420 A6 1.89659 -0.00007 0.00064 -0.00032 0.00032 1.89691 A7 1.92197 0.00021 -0.00215 0.00126 -0.00090 1.92107 A8 1.85140 -0.00021 0.00024 -0.00182 -0.00160 1.84980 A9 2.00168 -0.00011 0.00144 0.00027 0.00170 2.00338 A10 1.83413 -0.00019 -0.00003 -0.00091 -0.00094 1.83319 A11 1.92097 0.00003 -0.00085 -0.00048 -0.00132 1.91965 A12 1.92521 0.00026 0.00132 0.00156 0.00287 1.92808 A13 1.91427 0.00005 -0.00032 0.00048 0.00016 1.91443 A14 1.91544 0.00005 -0.00027 0.00046 0.00018 1.91562 A15 1.90028 -0.00005 0.00042 -0.00059 -0.00016 1.90012 A16 1.92112 0.00005 -0.00037 0.00043 0.00005 1.92117 A17 1.90504 -0.00004 0.00022 -0.00041 -0.00019 1.90485 A18 1.90749 -0.00005 0.00033 -0.00038 -0.00005 1.90744 A19 1.91997 0.00007 -0.00102 0.00006 -0.00096 1.91900 A20 1.93202 0.00010 -0.00064 0.00050 -0.00014 1.93187 A21 1.89388 -0.00005 0.00052 -0.00025 0.00027 1.89415 A22 1.92016 0.00008 -0.00040 0.00030 -0.00010 1.92006 A23 1.89911 -0.00006 0.00061 -0.00021 0.00040 1.89950 A24 1.89807 -0.00015 0.00101 -0.00043 0.00057 1.89864 A25 1.91656 -0.00005 0.00023 -0.00077 -0.00055 1.91601 A26 1.92159 0.00005 -0.00051 0.00054 0.00003 1.92161 A27 1.91257 0.00001 0.00003 0.00046 0.00049 1.91305 A28 1.89308 -0.00003 0.00020 -0.00054 -0.00035 1.89274 A29 1.89866 0.00000 0.00043 -0.00053 -0.00010 1.89856 A30 1.92115 0.00002 -0.00035 0.00082 0.00047 1.92161 A31 1.94579 -0.00012 0.00196 -0.00096 0.00100 1.94679 D1 3.13741 -0.00001 -0.00078 0.00238 0.00160 3.13901 D2 -1.06253 -0.00004 -0.00071 0.00156 0.00085 -1.06169 D3 1.05288 0.00002 -0.00146 0.00321 0.00176 1.05464 D4 -1.05659 0.00000 -0.00056 0.00277 0.00221 -1.05438 D5 1.02665 -0.00003 -0.00049 0.00195 0.00145 1.02811 D6 -3.14112 0.00003 -0.00124 0.00361 0.00237 -3.13875 D7 1.04755 0.00003 -0.00063 0.00325 0.00261 1.05016 D8 3.13079 0.00000 -0.00056 0.00243 0.00186 3.13265 D9 -1.03699 0.00006 -0.00131 0.00408 0.00277 -1.03421 D10 1.10459 -0.00001 0.00234 0.00981 0.01215 1.11674 D11 -0.99602 -0.00002 0.00271 0.00995 0.01266 -0.98336 D12 -3.08557 -0.00003 0.00277 0.00959 0.01235 -3.07321 D13 3.14045 0.00004 -0.00001 0.01001 0.01000 -3.13274 D14 1.03984 0.00003 0.00035 0.01015 0.01050 1.05034 D15 -1.04971 0.00002 0.00041 0.00979 0.01020 -1.03951 D16 -1.07286 0.00010 -0.00036 0.00972 0.00936 -1.06350 D17 3.10971 0.00009 0.00000 0.00986 0.00987 3.11958 D18 1.02016 0.00008 0.00006 0.00950 0.00956 1.02972 D19 -0.22836 -0.00003 -0.01018 -0.02125 -0.03143 -0.25979 D20 -2.40683 -0.00025 -0.00769 -0.02275 -0.03045 -2.43727 D21 1.86038 -0.00019 -0.00793 -0.02228 -0.03020 1.83017 D22 1.08102 0.00003 -0.00147 0.00070 -0.00077 1.08026 D23 -3.10468 -0.00002 -0.00138 -0.00026 -0.00163 -3.10631 D24 -1.02925 -0.00003 -0.00094 -0.00074 -0.00169 -1.03094 D25 -3.11295 0.00003 -0.00147 0.00069 -0.00078 -3.11373 D26 -1.01546 -0.00002 -0.00138 -0.00027 -0.00165 -1.01711 D27 1.05996 -0.00002 -0.00095 -0.00076 -0.00171 1.05825 D28 -1.01106 0.00003 -0.00159 0.00073 -0.00087 -1.01193 D29 1.08642 -0.00001 -0.00150 -0.00023 -0.00173 1.08469 D30 -3.12134 -0.00002 -0.00107 -0.00072 -0.00179 -3.12313 D31 1.10882 -0.00006 0.00231 -0.00183 0.00049 1.10931 D32 -0.98668 0.00000 0.00176 -0.00084 0.00092 -0.98576 D33 -3.05869 0.00002 0.00147 -0.00034 0.00113 -3.05756 D34 -3.08552 -0.00003 0.00174 -0.00202 -0.00028 -3.08580 D35 1.10217 0.00002 0.00119 -0.00103 0.00015 1.10232 D36 -0.96984 0.00004 0.00090 -0.00054 0.00036 -0.96948 D37 -0.99397 -0.00006 0.00219 -0.00203 0.00016 -0.99381 D38 -3.08947 -0.00001 0.00164 -0.00104 0.00060 -3.08887 D39 1.12171 0.00002 0.00135 -0.00055 0.00080 1.12251 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.036364 0.001800 NO RMS Displacement 0.006812 0.001200 NO Predicted change in Energy=-1.042382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358541 1.474288 0.361222 2 1 0 1.251780 1.724070 0.934130 3 1 0 0.337578 2.058296 -0.560546 4 1 0 -0.530804 1.671154 0.958233 5 6 0 -0.874305 -0.366902 -0.798129 6 1 0 -0.810389 0.196912 -1.734198 7 1 0 -0.774753 -1.437273 -0.997325 8 6 0 1.604588 -0.294437 -0.820698 9 1 0 2.499613 -0.065432 -0.241850 10 1 0 1.598959 -1.352620 -1.085540 11 1 0 1.582642 0.317660 -1.723489 12 6 0 0.418088 -0.807660 1.282881 13 1 0 -0.508661 -0.632004 1.826752 14 1 0 0.500388 -1.862701 1.018820 15 1 0 1.278438 -0.504263 1.879837 16 7 0 0.392913 0.010869 0.016033 17 8 0 -2.007208 -0.130383 -0.060146 18 1 0 -2.467942 0.665220 -0.361626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090178 0.000000 3 H 1.091403 1.783683 0.000000 4 H 1.089088 1.783532 1.791830 0.000000 5 C 2.500797 3.448640 2.721523 2.712282 0.000000 6 H 2.718249 3.701989 2.481942 3.082328 1.094622 7 H 3.406934 4.222729 3.694192 3.680494 1.093291 8 C 2.465351 2.697825 2.684836 3.404121 2.480055 9 H 2.705295 2.478373 3.047324 3.693150 3.432733 10 H 3.409277 3.696704 3.674377 4.225649 2.677925 11 H 2.679969 3.024962 2.435659 3.672905 2.713209 12 C 2.461766 2.688183 3.408579 2.674007 2.489006 13 H 2.708558 3.073599 3.695000 2.461576 2.663452 14 H 3.404123 3.665609 4.230262 3.681733 2.725528 15 H 2.658396 2.420856 3.661611 2.975761 3.438703 16 N 1.503973 2.124997 2.127783 2.120741 1.552873 17 O 2.889514 3.879250 3.246342 2.542125 1.372599 18 H 3.027558 4.078784 3.138658 2.550772 1.948201 6 7 8 9 10 6 H 0.000000 7 H 1.792990 0.000000 8 C 2.628311 2.645475 0.000000 9 H 3.640336 3.629624 1.090220 0.000000 10 H 2.937135 2.376859 1.090837 1.783212 0.000000 11 H 2.396099 3.027278 1.090952 1.784055 1.788038 12 C 3.408972 2.649268 2.469053 2.684857 2.702010 13 H 3.668584 2.948674 3.404227 3.694568 3.666442 14 H 3.679572 2.423183 2.657543 2.969236 2.428039 15 H 4.232741 3.655703 2.728239 2.487046 3.100953 16 N 2.132102 2.118361 1.503823 2.123796 2.127701 17 O 2.083734 2.026132 3.694648 4.510950 3.943315 18 H 2.202442 2.773351 4.209179 5.022430 4.597327 11 12 13 14 15 11 H 0.000000 12 C 3.414790 0.000000 13 H 4.228430 1.088812 0.000000 14 H 3.666811 1.090693 1.784810 0.000000 15 H 3.708376 1.090234 1.792445 1.786635 0.000000 16 N 2.129674 1.508485 2.122458 2.127768 2.126801 17 O 3.981767 2.853854 2.461230 3.233130 3.833900 18 H 4.287505 3.633586 3.211008 4.136061 4.519647 16 17 18 16 N 0.000000 17 O 2.405481 0.000000 18 H 2.958935 0.967549 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400053 1.507715 -0.130685 2 1 0 1.320159 1.901335 0.301700 3 1 0 0.347944 1.772572 -1.188180 4 1 0 -0.460349 1.905713 0.405430 5 6 0 -0.906015 -0.571457 -0.605255 6 1 0 -0.874214 -0.332497 -1.673002 7 1 0 -0.829674 -1.652401 -0.460285 8 6 0 1.570440 -0.575165 -0.738765 9 1 0 2.492299 -0.199439 -0.294260 10 1 0 1.539084 -1.662414 -0.656104 11 1 0 1.518540 -0.277661 -1.787084 12 6 0 0.467466 -0.369377 1.460627 13 1 0 -0.432850 -0.007229 1.954382 14 1 0 0.524027 -1.455716 1.539872 15 1 0 1.356472 0.083549 1.900099 16 7 0 0.399699 0.009615 0.002100 17 8 0 -2.003200 -0.085079 0.060816 18 1 0 -2.465395 0.587218 -0.459323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5548409 2.6810537 2.6746409 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9332731466 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007802 -0.001402 -0.000823 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394700477 A.U. after 10 cycles NFock= 10 Conv=0.65D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184098 0.000481427 0.000084796 2 1 -0.000022533 -0.000126788 -0.000077542 3 1 0.000022873 -0.000137313 0.000033809 4 1 0.000068211 -0.000089687 -0.000008710 5 6 0.000764736 -0.000318780 -0.000904036 6 1 -0.000132321 0.000178191 0.000398259 7 1 0.000054170 0.000096492 0.000361746 8 6 0.000047873 -0.000113347 -0.000193719 9 1 -0.000035846 -0.000013761 -0.000001768 10 1 -0.000025422 0.000091162 0.000030461 11 1 -0.000019512 -0.000033680 0.000113729 12 6 -0.000159561 -0.000378493 0.000494282 13 1 0.000001497 0.000107566 -0.000068448 14 1 0.000064784 0.000112112 -0.000079370 15 1 -0.000057751 0.000034700 -0.000152993 16 7 0.000197363 0.000063053 -0.000342212 17 8 -0.001135712 0.000653863 0.000059648 18 1 0.000551250 -0.000606717 0.000252069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135712 RMS 0.000315017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839366 RMS 0.000147812 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= -8.85D-06 DEPred=-1.04D-05 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 8.4853D-01 1.8947D-01 Trust test= 8.49D-01 RLast= 6.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00230 0.00261 0.00368 0.00426 Eigenvalues --- 0.04654 0.04899 0.05044 0.05644 0.05757 Eigenvalues --- 0.05801 0.05813 0.05842 0.05853 0.05935 Eigenvalues --- 0.06804 0.12449 0.13921 0.14352 0.14520 Eigenvalues --- 0.15444 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16091 0.16401 0.17285 Eigenvalues --- 0.23458 0.26277 0.28834 0.29860 0.30782 Eigenvalues --- 0.34477 0.34594 0.34628 0.34647 0.34672 Eigenvalues --- 0.34701 0.34745 0.34772 0.34942 0.35038 Eigenvalues --- 0.35356 0.43405 0.61198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.04313218D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16514 0.00425 -0.46311 0.25055 0.04316 Iteration 1 RMS(Cart)= 0.00295078 RMS(Int)= 0.00001429 Iteration 2 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00009 -0.00010 -0.00006 -0.00015 2.05998 R2 2.06245 -0.00010 -0.00006 -0.00014 -0.00020 2.06225 R3 2.05808 -0.00008 -0.00002 -0.00012 -0.00015 2.05793 R4 2.84210 0.00013 0.00025 0.00015 0.00040 2.84250 R5 2.06854 -0.00026 -0.00025 -0.00026 -0.00051 2.06802 R6 2.06602 -0.00016 -0.00019 -0.00032 -0.00051 2.06551 R7 2.93450 -0.00017 0.00047 0.00075 0.00122 2.93573 R8 2.59384 0.00066 0.00034 0.00068 0.00102 2.59486 R9 2.06022 -0.00003 -0.00002 -0.00003 -0.00005 2.06016 R10 2.06138 -0.00010 -0.00006 -0.00015 -0.00021 2.06118 R11 2.06160 -0.00011 -0.00006 -0.00019 -0.00025 2.06135 R12 2.84181 0.00002 0.00013 0.00005 0.00018 2.84199 R13 2.05756 -0.00002 0.00005 -0.00011 -0.00006 2.05750 R14 2.06111 -0.00008 -0.00002 -0.00015 -0.00017 2.06094 R15 2.06024 -0.00012 -0.00014 -0.00009 -0.00023 2.06001 R16 2.85062 0.00023 0.00038 0.00030 0.00068 2.85130 R17 1.82840 -0.00084 0.00002 -0.00095 -0.00093 1.82747 A1 1.91450 0.00010 0.00050 -0.00027 0.00023 1.91473 A2 1.91727 0.00009 0.00035 -0.00028 0.00007 1.91735 A3 1.90163 -0.00015 -0.00058 -0.00010 -0.00068 1.90096 A4 1.92897 0.00010 0.00058 0.00024 0.00082 1.92978 A5 1.90420 -0.00010 -0.00039 -0.00001 -0.00040 1.90380 A6 1.89691 -0.00005 -0.00050 0.00043 -0.00007 1.89684 A7 1.92107 0.00027 0.00141 0.00126 0.00267 1.92374 A8 1.84980 -0.00009 -0.00058 -0.00001 -0.00058 1.84922 A9 2.00338 -0.00014 -0.00015 -0.00088 -0.00102 2.00236 A10 1.83319 -0.00019 -0.00017 -0.00095 -0.00111 1.83208 A11 1.91965 -0.00002 -0.00016 -0.00124 -0.00140 1.91824 A12 1.92808 0.00018 -0.00040 0.00189 0.00149 1.92958 A13 1.91443 0.00002 0.00042 -0.00029 0.00014 1.91457 A14 1.91562 0.00002 0.00040 -0.00024 0.00016 1.91578 A15 1.90012 -0.00001 -0.00060 0.00063 0.00003 1.90016 A16 1.92117 0.00004 0.00043 -0.00021 0.00023 1.92140 A17 1.90485 -0.00003 -0.00034 0.00009 -0.00024 1.90460 A18 1.90744 -0.00005 -0.00034 0.00002 -0.00032 1.90712 A19 1.91900 0.00015 0.00050 0.00033 0.00083 1.91984 A20 1.93187 0.00011 0.00051 0.00000 0.00051 1.93238 A21 1.89415 -0.00011 -0.00050 0.00000 -0.00050 1.89365 A22 1.92006 0.00009 0.00037 -0.00016 0.00021 1.92027 A23 1.89950 -0.00010 -0.00040 -0.00004 -0.00044 1.89906 A24 1.89864 -0.00014 -0.00053 -0.00013 -0.00066 1.89799 A25 1.91601 0.00002 -0.00032 0.00027 -0.00005 1.91596 A26 1.92161 0.00003 0.00045 -0.00002 0.00044 1.92205 A27 1.91305 -0.00002 0.00015 -0.00014 0.00001 1.91306 A28 1.89274 -0.00004 -0.00030 -0.00005 -0.00035 1.89238 A29 1.89856 -0.00004 -0.00056 0.00006 -0.00050 1.89806 A30 1.92161 0.00005 0.00056 -0.00012 0.00044 1.92205 A31 1.94679 -0.00023 -0.00182 0.00103 -0.00079 1.94600 D1 3.13901 0.00001 0.00071 0.00330 0.00401 -3.14017 D2 -1.06169 -0.00001 0.00041 0.00340 0.00381 -1.05787 D3 1.05464 0.00006 0.00149 0.00315 0.00464 1.05928 D4 -1.05438 -0.00003 0.00074 0.00291 0.00365 -1.05073 D5 1.02811 -0.00004 0.00045 0.00301 0.00345 1.03156 D6 -3.13875 0.00003 0.00153 0.00276 0.00428 -3.13447 D7 1.05016 0.00001 0.00091 0.00345 0.00436 1.05452 D8 3.13265 0.00000 0.00062 0.00355 0.00416 3.13681 D9 -1.03421 0.00007 0.00170 0.00330 0.00499 -1.02922 D10 1.11674 -0.00010 -0.00216 -0.00218 -0.00434 1.11240 D11 -0.98336 -0.00012 -0.00234 -0.00229 -0.00463 -0.98799 D12 -3.07321 -0.00014 -0.00250 -0.00216 -0.00466 -3.07788 D13 -3.13274 0.00008 -0.00089 -0.00119 -0.00208 -3.13482 D14 1.05034 0.00005 -0.00107 -0.00130 -0.00237 1.04797 D15 -1.03951 0.00004 -0.00124 -0.00117 -0.00240 -1.04192 D16 -1.06350 0.00003 -0.00138 -0.00224 -0.00362 -1.06712 D17 3.11958 0.00001 -0.00156 -0.00235 -0.00391 3.11567 D18 1.02972 -0.00001 -0.00173 -0.00221 -0.00394 1.02578 D19 -0.25979 0.00004 -0.00320 -0.00831 -0.01151 -0.27130 D20 -2.43727 -0.00019 -0.00485 -0.00832 -0.01316 -2.45044 D21 1.83017 -0.00005 -0.00432 -0.00754 -0.01186 1.81832 D22 1.08026 0.00001 0.00216 0.00018 0.00234 1.08259 D23 -3.10631 0.00003 0.00185 0.00047 0.00232 -3.10399 D24 -1.03094 -0.00002 0.00131 0.00045 0.00176 -1.02918 D25 -3.11373 0.00001 0.00212 0.00026 0.00238 -3.11135 D26 -1.01711 0.00003 0.00181 0.00056 0.00237 -1.01475 D27 1.05825 -0.00002 0.00127 0.00053 0.00180 1.06005 D28 -1.01193 0.00001 0.00223 0.00008 0.00231 -1.00961 D29 1.08469 0.00003 0.00193 0.00037 0.00230 1.08699 D30 -3.12313 -0.00001 0.00139 0.00034 0.00173 -3.12139 D31 1.10931 -0.00005 -0.00102 0.00350 0.00248 1.11178 D32 -0.98576 -0.00003 -0.00039 0.00322 0.00283 -0.98293 D33 -3.05756 0.00001 -0.00001 0.00331 0.00330 -3.05425 D34 -3.08580 0.00000 -0.00094 0.00387 0.00294 -3.08286 D35 1.10232 0.00002 -0.00030 0.00359 0.00329 1.10561 D36 -0.96948 0.00006 0.00008 0.00368 0.00376 -0.96571 D37 -0.99381 -0.00003 -0.00103 0.00358 0.00254 -0.99127 D38 -3.08887 -0.00001 -0.00040 0.00329 0.00290 -3.08598 D39 1.12251 0.00003 -0.00002 0.00339 0.00337 1.12588 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.012394 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-3.229006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358653 1.474842 0.360336 2 1 0 1.253722 1.724989 0.930062 3 1 0 0.334486 2.057957 -0.561792 4 1 0 -0.528649 1.671052 0.960453 5 6 0 -0.874110 -0.367086 -0.799371 6 1 0 -0.811365 0.199937 -1.733260 7 1 0 -0.772410 -1.436840 -0.999322 8 6 0 1.605102 -0.295197 -0.820502 9 1 0 2.500044 -0.068398 -0.240710 10 1 0 1.597697 -1.352956 -1.086541 11 1 0 1.584556 0.318109 -1.722345 12 6 0 0.416719 -0.807173 1.283198 13 1 0 -0.511880 -0.632768 1.824244 14 1 0 0.502177 -1.861905 1.019280 15 1 0 1.275014 -0.501437 1.881697 16 7 0 0.393195 0.011074 0.015708 17 8 0 -2.008814 -0.135119 -0.061705 18 1 0 -2.464669 0.665712 -0.355068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090097 0.000000 3 H 1.091296 1.783673 0.000000 4 H 1.089011 1.783446 1.792185 0.000000 5 C 2.501463 3.448968 2.719923 2.714835 0.000000 6 H 2.716149 3.699142 2.477408 3.082239 1.094349 7 H 3.406738 4.221954 3.691918 3.682272 1.093022 8 C 2.465979 2.696126 2.686770 3.404531 2.480344 9 H 2.707103 2.477956 3.051905 3.693436 3.433108 10 H 3.409564 3.695775 3.674968 4.225655 2.676609 11 H 2.679258 3.020599 2.436520 3.673349 2.714113 12 C 2.462242 2.690189 3.408771 2.671982 2.489379 13 H 2.709773 3.078300 3.694523 2.460489 2.661795 14 H 3.404216 3.665868 4.230038 3.680740 2.726928 15 H 2.657053 2.421370 3.661383 2.970118 3.438736 16 N 1.504186 2.124630 2.127600 2.120818 1.553519 17 O 2.893957 3.884294 3.248187 2.549107 1.373140 18 H 3.022852 4.074316 3.133105 2.547445 1.947808 6 7 8 9 10 6 H 0.000000 7 H 1.794219 0.000000 8 C 2.630132 2.643462 0.000000 9 H 3.642134 3.627270 1.090192 0.000000 10 H 2.938248 2.373194 1.090727 1.783186 0.000000 11 H 2.398858 3.026202 1.090819 1.784025 1.787982 12 C 3.409029 2.649605 2.469803 2.684833 2.703378 13 H 3.665914 2.947360 3.404445 3.695164 3.666286 14 H 3.681448 2.424872 2.656278 2.965758 2.427689 15 H 4.232353 3.656117 2.730086 2.488540 3.104778 16 N 2.132024 2.117871 1.503918 2.123883 2.127524 17 O 2.083325 2.025413 3.696185 4.512903 3.942123 18 H 2.202221 2.774802 4.207495 5.019997 4.594876 11 12 13 14 15 11 H 0.000000 12 C 3.415170 0.000000 13 H 4.228179 1.088781 0.000000 14 H 3.666130 1.090603 1.785233 0.000000 15 H 3.708987 1.090112 1.792635 1.786593 0.000000 16 N 2.129422 1.508844 2.122379 2.127694 2.126543 17 O 3.984400 2.853705 2.458712 3.233479 3.833343 18 H 4.287948 3.627079 3.201380 4.132778 4.511162 16 17 18 16 N 0.000000 17 O 2.407698 0.000000 18 H 2.955235 0.967056 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403095 1.507163 -0.140230 2 1 0 1.325254 1.901057 0.287299 3 1 0 0.349001 1.764914 -1.199269 4 1 0 -0.454858 1.910151 0.395925 5 6 0 -0.906138 -0.573378 -0.603454 6 1 0 -0.874157 -0.337091 -1.671512 7 1 0 -0.829642 -1.653284 -0.452957 8 6 0 1.570777 -0.582230 -0.733533 9 1 0 2.492872 -0.207221 -0.288980 10 1 0 1.535669 -1.668840 -0.645605 11 1 0 1.521628 -0.289499 -1.783190 12 6 0 0.464661 -0.360130 1.463535 13 1 0 -0.437386 0.004471 1.952228 14 1 0 0.522458 -1.445824 1.549239 15 1 0 1.352165 0.096655 1.901746 16 7 0 0.400252 0.009732 0.002144 17 8 0 -2.004864 -0.085505 0.060091 18 1 0 -2.460214 0.591874 -0.458572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533208 2.6794750 2.6728167 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8851512001 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003073 0.000452 0.000571 Ang= 0.36 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706124 A.U. after 10 cycles NFock= 10 Conv=0.29D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056376 0.000144835 0.000034608 2 1 -0.000006752 -0.000035686 -0.000025066 3 1 0.000007856 -0.000044544 0.000016137 4 1 0.000000492 -0.000028789 -0.000005346 5 6 0.000483842 -0.000165896 -0.000334071 6 1 -0.000068620 0.000078653 0.000172280 7 1 -0.000018851 0.000035839 0.000152744 8 6 -0.000074183 -0.000018968 -0.000043294 9 1 -0.000016195 -0.000000181 0.000004854 10 1 0.000001234 0.000030551 0.000005018 11 1 0.000004073 -0.000006530 0.000021132 12 6 -0.000075560 -0.000168636 0.000217950 13 1 0.000014989 0.000052199 -0.000034609 14 1 0.000026256 0.000045281 -0.000034582 15 1 -0.000007760 0.000011142 -0.000060430 16 7 -0.000101332 0.000010406 -0.000212586 17 8 -0.000336355 0.000274161 0.000050518 18 1 0.000223240 -0.000213835 0.000074743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483842 RMS 0.000130516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304539 RMS 0.000063612 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= -5.65D-06 DEPred=-3.23D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 8.4853D-01 8.8771D-02 Trust test= 1.75D+00 RLast= 2.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00234 0.00259 0.00356 0.00513 Eigenvalues --- 0.04654 0.04903 0.05045 0.05562 0.05760 Eigenvalues --- 0.05811 0.05815 0.05834 0.05853 0.05875 Eigenvalues --- 0.05963 0.12475 0.13814 0.14363 0.14531 Eigenvalues --- 0.15125 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16044 0.16081 0.16148 0.17353 Eigenvalues --- 0.23829 0.28241 0.28404 0.29852 0.30776 Eigenvalues --- 0.34274 0.34577 0.34613 0.34632 0.34650 Eigenvalues --- 0.34685 0.34707 0.34772 0.34847 0.34959 Eigenvalues --- 0.35046 0.43276 0.50622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.97108333D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20411 -0.04779 -0.28586 0.00262 0.12692 Iteration 1 RMS(Cart)= 0.00156484 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00003 -0.00010 0.00002 -0.00008 2.05991 R2 2.06225 -0.00004 -0.00011 -0.00002 -0.00013 2.06212 R3 2.05793 -0.00001 -0.00004 -0.00002 -0.00006 2.05787 R4 2.84250 0.00004 0.00015 0.00012 0.00028 2.84278 R5 2.06802 -0.00011 -0.00028 -0.00011 -0.00038 2.06764 R6 2.06551 -0.00007 -0.00014 -0.00018 -0.00032 2.06519 R7 2.93573 -0.00029 -0.00015 -0.00054 -0.00069 2.93504 R8 2.59486 0.00017 0.00058 0.00001 0.00058 2.59544 R9 2.06016 -0.00001 -0.00003 0.00000 -0.00003 2.06013 R10 2.06118 -0.00003 -0.00011 0.00001 -0.00011 2.06107 R11 2.06135 -0.00002 -0.00011 0.00003 -0.00009 2.06126 R12 2.84199 -0.00006 0.00009 -0.00027 -0.00018 2.84181 R13 2.05750 -0.00002 -0.00002 -0.00006 -0.00008 2.05742 R14 2.06094 -0.00003 -0.00008 -0.00005 -0.00012 2.06082 R15 2.06001 -0.00004 -0.00014 0.00002 -0.00011 2.05990 R16 2.85130 0.00011 0.00028 0.00029 0.00057 2.85187 R17 1.82747 -0.00030 -0.00056 -0.00006 -0.00062 1.82685 A1 1.91473 0.00003 0.00021 -0.00012 0.00009 1.91481 A2 1.91735 0.00003 0.00014 0.00009 0.00023 1.91757 A3 1.90096 -0.00004 -0.00038 0.00006 -0.00031 1.90064 A4 1.92978 0.00003 0.00036 0.00000 0.00036 1.93014 A5 1.90380 -0.00003 -0.00021 -0.00005 -0.00025 1.90355 A6 1.89684 -0.00003 -0.00014 0.00002 -0.00012 1.89672 A7 1.92374 0.00010 0.00130 0.00078 0.00208 1.92582 A8 1.84922 0.00001 -0.00061 0.00055 -0.00005 1.84917 A9 2.00236 -0.00004 -0.00063 -0.00040 -0.00102 2.00134 A10 1.83208 0.00001 -0.00048 0.00062 0.00014 1.83221 A11 1.91824 0.00003 0.00030 -0.00092 -0.00061 1.91763 A12 1.92958 -0.00010 0.00008 -0.00050 -0.00041 1.92917 A13 1.91457 0.00001 0.00009 -0.00007 0.00002 1.91459 A14 1.91578 0.00001 0.00007 -0.00006 0.00001 1.91580 A15 1.90016 -0.00002 -0.00008 -0.00004 -0.00012 1.90004 A16 1.92140 0.00000 0.00010 -0.00002 0.00009 1.92149 A17 1.90460 0.00001 -0.00007 0.00008 0.00002 1.90462 A18 1.90712 0.00000 -0.00012 0.00010 -0.00002 1.90709 A19 1.91984 0.00007 0.00045 0.00025 0.00070 1.92054 A20 1.93238 0.00005 0.00026 0.00008 0.00034 1.93273 A21 1.89365 -0.00005 -0.00019 -0.00024 -0.00043 1.89322 A22 1.92027 0.00004 0.00015 -0.00004 0.00011 1.92038 A23 1.89906 -0.00004 -0.00021 -0.00012 -0.00033 1.89873 A24 1.89799 -0.00006 -0.00048 0.00005 -0.00043 1.89756 A25 1.91596 0.00000 -0.00025 0.00021 -0.00004 1.91592 A26 1.92205 0.00002 0.00037 -0.00010 0.00027 1.92232 A27 1.91306 -0.00001 0.00007 -0.00015 -0.00008 1.91298 A28 1.89238 -0.00002 -0.00017 -0.00010 -0.00027 1.89211 A29 1.89806 -0.00001 -0.00035 0.00013 -0.00022 1.89784 A30 1.92205 0.00002 0.00033 0.00001 0.00034 1.92239 A31 1.94600 -0.00014 -0.00045 -0.00051 -0.00095 1.94504 D1 -3.14017 0.00001 0.00188 -0.00136 0.00053 -3.13964 D2 -1.05787 -0.00001 0.00174 -0.00141 0.00033 -1.05754 D3 1.05928 0.00002 0.00243 -0.00156 0.00087 1.06015 D4 -1.05073 0.00000 0.00179 -0.00150 0.00029 -1.05044 D5 1.03156 -0.00002 0.00165 -0.00155 0.00010 1.03166 D6 -3.13447 0.00001 0.00233 -0.00170 0.00064 -3.13383 D7 1.05452 0.00000 0.00202 -0.00151 0.00050 1.05502 D8 3.13681 -0.00001 0.00187 -0.00157 0.00031 3.13712 D9 -1.02922 0.00002 0.00256 -0.00171 0.00085 -1.02837 D10 1.11240 -0.00005 0.00022 0.00057 0.00079 1.11319 D11 -0.98799 -0.00006 0.00003 0.00063 0.00065 -0.98734 D12 -3.07788 -0.00007 -0.00006 0.00060 0.00053 -3.07735 D13 -3.13482 0.00006 0.00120 0.00198 0.00318 -3.13164 D14 1.04797 0.00005 0.00101 0.00204 0.00304 1.05101 D15 -1.04192 0.00004 0.00091 0.00200 0.00292 -1.03900 D16 -1.06712 0.00005 0.00132 0.00100 0.00232 -1.06480 D17 3.11567 0.00004 0.00113 0.00106 0.00219 3.11786 D18 1.02578 0.00003 0.00104 0.00103 0.00207 1.02785 D19 -0.27130 0.00004 -0.00189 -0.00195 -0.00384 -0.27514 D20 -2.45044 -0.00008 -0.00340 -0.00195 -0.00535 -2.45579 D21 1.81832 -0.00005 -0.00303 -0.00188 -0.00492 1.81340 D22 1.08259 0.00001 0.00100 0.00068 0.00168 1.08427 D23 -3.10399 0.00000 0.00081 0.00082 0.00162 -3.10237 D24 -1.02918 0.00000 0.00047 0.00092 0.00139 -1.02780 D25 -3.11135 0.00000 0.00102 0.00062 0.00165 -3.10971 D26 -1.01475 0.00000 0.00083 0.00076 0.00159 -1.01316 D27 1.06005 -0.00001 0.00049 0.00087 0.00136 1.06141 D28 -1.00961 0.00001 0.00103 0.00071 0.00175 -1.00787 D29 1.08699 0.00001 0.00084 0.00085 0.00169 1.08868 D30 -3.12139 0.00000 0.00050 0.00095 0.00145 -3.11994 D31 1.11178 -0.00003 -0.00141 0.00125 -0.00017 1.11161 D32 -0.98293 -0.00002 -0.00093 0.00100 0.00007 -0.98286 D33 -3.05425 0.00000 -0.00070 0.00103 0.00033 -3.05392 D34 -3.08286 0.00000 -0.00110 0.00134 0.00024 -3.08263 D35 1.10561 0.00001 -0.00062 0.00109 0.00047 1.10609 D36 -0.96571 0.00003 -0.00039 0.00113 0.00074 -0.96498 D37 -0.99127 -0.00002 -0.00133 0.00126 -0.00007 -0.99134 D38 -3.08598 -0.00001 -0.00085 0.00101 0.00016 -3.08582 D39 1.12588 0.00001 -0.00062 0.00104 0.00043 1.12631 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007737 0.001800 NO RMS Displacement 0.001565 0.001200 NO Predicted change in Energy=-1.260505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357612 1.474673 0.360291 2 1 0 1.252821 1.725170 0.929565 3 1 0 0.332797 2.057544 -0.561893 4 1 0 -0.529582 1.670029 0.960787 5 6 0 -0.873585 -0.368013 -0.799408 6 1 0 -0.810720 0.198409 -1.733416 7 1 0 -0.772977 -1.438202 -0.996626 8 6 0 1.604971 -0.294928 -0.820817 9 1 0 2.499844 -0.069222 -0.240523 10 1 0 1.597169 -1.352299 -1.088158 11 1 0 1.584839 0.319557 -1.721810 12 6 0 0.416687 -0.807565 1.283319 13 1 0 -0.512253 -0.633282 1.823733 14 1 0 0.503114 -1.862082 1.019127 15 1 0 1.274685 -0.501065 1.881742 16 7 0 0.393155 0.010805 0.015551 17 8 0 -2.008536 -0.133805 -0.062252 18 1 0 -2.460574 0.669069 -0.354853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090056 0.000000 3 H 1.091228 1.783638 0.000000 4 H 1.088978 1.783530 1.792323 0.000000 5 C 2.501248 3.448531 2.719393 2.714818 0.000000 6 H 2.716147 3.698739 2.477192 3.082764 1.094146 7 H 3.406508 4.221491 3.692149 3.681278 1.092850 8 C 2.466255 2.696042 2.686930 3.404628 2.479726 9 H 2.708090 2.478713 3.053279 3.693990 3.432442 10 H 3.409733 3.696024 3.674591 4.225602 2.675224 11 H 2.678716 3.019233 2.435901 3.672993 2.714301 12 C 2.462535 2.690540 3.408914 2.671689 2.489128 13 H 2.709576 3.078525 3.694031 2.459718 2.661164 14 H 3.404288 3.665851 4.229906 3.680445 2.726649 15 H 2.656950 2.421414 3.661283 2.969375 3.438217 16 N 1.504333 2.124499 2.127493 2.120835 1.553156 17 O 2.892127 3.882774 3.245534 2.547102 1.373450 18 H 3.017052 4.068708 3.126284 2.541960 1.947229 6 7 8 9 10 6 H 0.000000 7 H 1.795210 0.000000 8 C 2.629027 2.644356 0.000000 9 H 3.641455 3.627279 1.090176 0.000000 10 H 2.935811 2.373468 1.090672 1.783141 0.000000 11 H 2.398649 3.029010 1.090773 1.783983 1.787951 12 C 3.408695 2.647858 2.470264 2.684546 2.704473 13 H 3.665256 2.944537 3.404521 3.694867 3.666845 14 H 3.680799 2.423086 2.656211 2.964456 2.428475 15 H 4.231731 3.654606 2.730460 2.488275 3.106268 16 N 2.131525 2.117543 1.503823 2.123704 2.127411 17 O 2.082767 2.025120 3.695783 4.512365 3.941867 18 H 2.200903 2.774968 4.204173 5.016363 4.592271 11 12 13 14 15 11 H 0.000000 12 C 3.415520 0.000000 13 H 4.228069 1.088738 0.000000 14 H 3.666390 1.090538 1.785584 0.000000 15 H 3.708801 1.090052 1.792761 1.786559 0.000000 16 N 2.129287 1.509144 2.122294 2.127666 2.126446 17 O 3.983969 2.854158 2.458715 3.234920 3.833214 18 H 4.284402 3.625284 3.199736 4.132553 4.508185 16 17 18 16 N 0.000000 17 O 2.407298 0.000000 18 H 2.951997 0.966727 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400895 1.508887 -0.122350 2 1 0 1.322939 1.898624 0.309115 3 1 0 0.345785 1.778824 -1.178226 4 1 0 -0.457178 1.904163 0.419260 5 6 0 -0.905238 -0.567832 -0.609682 6 1 0 -0.873498 -0.319562 -1.674817 7 1 0 -0.828860 -1.648916 -0.469161 8 6 0 1.571014 -0.572152 -0.740824 9 1 0 2.492821 -0.202570 -0.291197 10 1 0 1.536320 -1.659772 -0.667044 11 1 0 1.521944 -0.265739 -1.786524 12 6 0 0.465170 -0.377314 1.459483 13 1 0 -0.437454 -0.019501 1.952018 14 1 0 0.524785 -1.463803 1.532020 15 1 0 1.352097 0.075678 1.902621 16 7 0 0.400231 0.009724 0.002259 17 8 0 -2.004476 -0.086688 0.058554 18 1 0 -2.456557 0.598473 -0.452070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526658 2.6803744 2.6737596 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9049412762 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005896 -0.000030 -0.000379 Ang= -0.68 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707149 A.U. after 9 cycles NFock= 9 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011106 -0.000008096 0.000012108 2 1 0.000002692 -0.000003033 -0.000007430 3 1 -0.000002419 0.000005709 -0.000007065 4 1 0.000007367 -0.000004024 0.000003704 5 6 0.000192723 0.000033307 0.000057898 6 1 -0.000012101 -0.000015119 -0.000013561 7 1 -0.000013843 -0.000000103 -0.000009247 8 6 -0.000015151 0.000023422 0.000045612 9 1 0.000011515 -0.000001507 -0.000006174 10 1 0.000003907 -0.000008563 -0.000004019 11 1 0.000004527 0.000001010 -0.000008823 12 6 -0.000002594 -0.000014023 0.000026355 13 1 0.000004720 0.000008210 -0.000000107 14 1 0.000004139 -0.000000768 -0.000004367 15 1 0.000006078 -0.000000941 -0.000002566 16 7 -0.000081154 -0.000016000 -0.000104255 17 8 -0.000096079 -0.000022476 0.000026996 18 1 -0.000025434 0.000022996 -0.000005060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192723 RMS 0.000037688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111895 RMS 0.000019442 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= -1.02D-06 DEPred=-1.26D-06 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 8.4853D-01 3.6510D-02 Trust test= 8.13D-01 RLast= 1.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00235 0.00259 0.00381 0.00502 Eigenvalues --- 0.04654 0.04899 0.05086 0.05648 0.05736 Eigenvalues --- 0.05771 0.05815 0.05834 0.05872 0.05920 Eigenvalues --- 0.06003 0.12623 0.13826 0.14297 0.14533 Eigenvalues --- 0.15064 0.15934 0.15987 0.16000 0.16000 Eigenvalues --- 0.16003 0.16052 0.16085 0.16247 0.17531 Eigenvalues --- 0.23690 0.26752 0.28480 0.29866 0.30754 Eigenvalues --- 0.34160 0.34577 0.34607 0.34632 0.34649 Eigenvalues --- 0.34695 0.34725 0.34773 0.34882 0.34974 Eigenvalues --- 0.35080 0.43321 0.50362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.55197315D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85948 0.22545 -0.08134 -0.06338 0.05978 Iteration 1 RMS(Cart)= 0.00053868 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00000 -0.00001 0.00001 -0.00001 2.05990 R2 2.06212 0.00001 -0.00002 0.00003 0.00002 2.06214 R3 2.05787 0.00000 -0.00002 0.00000 -0.00002 2.05785 R4 2.84278 -0.00001 0.00004 -0.00002 0.00001 2.84279 R5 2.06764 0.00000 -0.00003 0.00001 -0.00002 2.06762 R6 2.06519 0.00000 0.00000 -0.00002 -0.00002 2.06517 R7 2.93504 -0.00007 0.00000 -0.00035 -0.00035 2.93469 R8 2.59544 0.00011 0.00016 0.00013 0.00029 2.59573 R9 2.06013 0.00001 -0.00001 0.00002 0.00001 2.06015 R10 2.06107 0.00001 -0.00002 0.00004 0.00002 2.06109 R11 2.06126 0.00001 -0.00002 0.00004 0.00002 2.06128 R12 2.84181 -0.00001 0.00004 -0.00008 -0.00004 2.84177 R13 2.05742 0.00000 -0.00001 0.00000 -0.00001 2.05741 R14 2.06082 0.00000 -0.00001 0.00001 0.00000 2.06082 R15 2.05990 0.00000 -0.00002 0.00002 0.00000 2.05990 R16 2.85187 0.00002 0.00004 0.00007 0.00012 2.85199 R17 1.82685 0.00003 -0.00010 0.00014 0.00004 1.82689 A1 1.91481 0.00000 0.00002 -0.00001 0.00000 1.91482 A2 1.91757 0.00000 0.00002 0.00003 0.00005 1.91762 A3 1.90064 -0.00001 -0.00005 -0.00003 -0.00008 1.90056 A4 1.93014 0.00000 0.00004 0.00002 0.00006 1.93020 A5 1.90355 0.00000 -0.00002 0.00002 0.00000 1.90355 A6 1.89672 0.00000 -0.00001 -0.00002 -0.00003 1.89669 A7 1.92582 -0.00001 0.00004 -0.00008 -0.00004 1.92577 A8 1.84917 0.00000 -0.00003 0.00015 0.00012 1.84929 A9 2.00134 -0.00003 -0.00012 -0.00001 -0.00012 2.00122 A10 1.83221 -0.00001 -0.00011 0.00015 0.00004 1.83226 A11 1.91763 -0.00003 0.00010 -0.00028 -0.00019 1.91744 A12 1.92917 0.00008 0.00012 0.00011 0.00022 1.92939 A13 1.91459 -0.00001 0.00000 -0.00003 -0.00003 1.91455 A14 1.91580 -0.00001 0.00000 -0.00003 -0.00003 1.91577 A15 1.90004 0.00002 0.00004 0.00002 0.00006 1.90010 A16 1.92149 -0.00001 0.00000 -0.00003 -0.00003 1.92146 A17 1.90462 0.00000 -0.00001 0.00001 0.00000 1.90462 A18 1.90709 0.00001 -0.00002 0.00005 0.00003 1.90712 A19 1.92054 0.00001 0.00003 0.00009 0.00012 1.92066 A20 1.93273 0.00000 0.00002 0.00002 0.00004 1.93276 A21 1.89322 0.00000 0.00002 -0.00008 -0.00006 1.89316 A22 1.92038 0.00000 0.00001 -0.00001 0.00000 1.92038 A23 1.89873 0.00000 -0.00002 -0.00004 -0.00005 1.89868 A24 1.89756 0.00000 -0.00006 0.00001 -0.00005 1.89750 A25 1.91592 0.00001 0.00000 0.00015 0.00016 1.91608 A26 1.92232 -0.00001 0.00001 -0.00009 -0.00009 1.92223 A27 1.91298 0.00000 0.00000 -0.00006 -0.00006 1.91292 A28 1.89211 0.00000 0.00002 0.00003 0.00004 1.89215 A29 1.89784 0.00000 0.00001 0.00001 0.00002 1.89786 A30 1.92239 0.00000 -0.00003 -0.00004 -0.00007 1.92232 A31 1.94504 0.00002 0.00007 -0.00007 0.00000 1.94504 D1 -3.13964 0.00000 0.00032 0.00086 0.00118 -3.13846 D2 -1.05754 0.00001 0.00035 0.00093 0.00128 -1.05626 D3 1.06015 0.00000 0.00031 0.00078 0.00110 1.06125 D4 -1.05044 0.00000 0.00030 0.00084 0.00114 -1.04930 D5 1.03166 0.00001 0.00033 0.00091 0.00124 1.03290 D6 -3.13383 0.00000 0.00029 0.00076 0.00105 -3.13278 D7 1.05502 0.00001 0.00033 0.00086 0.00119 1.05621 D8 3.13712 0.00001 0.00035 0.00093 0.00129 3.13841 D9 -1.02837 0.00000 0.00032 0.00078 0.00110 -1.02727 D10 1.11319 0.00001 -0.00011 0.00013 0.00002 1.11321 D11 -0.98734 0.00001 -0.00013 0.00013 0.00000 -0.98733 D12 -3.07735 0.00001 -0.00011 0.00016 0.00005 -3.07730 D13 -3.13164 -0.00001 -0.00013 0.00017 0.00004 -3.13160 D14 1.05101 0.00000 -0.00015 0.00017 0.00002 1.05104 D15 -1.03900 0.00000 -0.00012 0.00020 0.00007 -1.03893 D16 -1.06480 -0.00001 -0.00002 -0.00003 -0.00004 -1.06484 D17 3.11786 0.00000 -0.00004 -0.00002 -0.00006 3.11780 D18 1.02785 0.00000 -0.00001 0.00000 -0.00001 1.02784 D19 -0.27514 -0.00003 0.00090 -0.00071 0.00019 -0.27495 D20 -2.45579 0.00003 0.00086 -0.00037 0.00050 -2.45529 D21 1.81340 0.00001 0.00087 -0.00045 0.00042 1.81382 D22 1.08427 -0.00001 -0.00019 0.00013 -0.00006 1.08422 D23 -3.10237 0.00000 -0.00017 0.00028 0.00011 -3.10226 D24 -1.02780 0.00000 -0.00017 0.00029 0.00012 -1.02767 D25 -3.10971 -0.00001 -0.00017 0.00011 -0.00006 -3.10976 D26 -1.01316 0.00000 -0.00016 0.00026 0.00011 -1.01305 D27 1.06141 0.00000 -0.00015 0.00028 0.00012 1.06153 D28 -1.00787 -0.00001 -0.00019 0.00012 -0.00007 -1.00794 D29 1.08868 0.00000 -0.00018 0.00027 0.00009 1.08877 D30 -3.11994 0.00000 -0.00018 0.00028 0.00011 -3.11983 D31 1.11161 0.00001 0.00004 -0.00078 -0.00074 1.11088 D32 -0.98286 -0.00001 0.00003 -0.00094 -0.00091 -0.98377 D33 -3.05392 -0.00001 0.00002 -0.00096 -0.00093 -3.05485 D34 -3.08263 0.00001 0.00008 -0.00074 -0.00066 -3.08329 D35 1.10609 0.00000 0.00007 -0.00090 -0.00083 1.10526 D36 -0.96498 -0.00001 0.00007 -0.00092 -0.00085 -0.96583 D37 -0.99134 0.00001 0.00004 -0.00076 -0.00072 -0.99206 D38 -3.08582 -0.00001 0.00004 -0.00092 -0.00089 -3.08671 D39 1.12631 -0.00001 0.00003 -0.00094 -0.00092 1.12539 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001976 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-9.621511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357654 1.474704 0.360360 2 1 0 1.253465 1.725254 0.928654 3 1 0 0.331772 2.057607 -0.561784 4 1 0 -0.528914 1.669847 0.961833 5 6 0 -0.873422 -0.367988 -0.799439 6 1 0 -0.810600 0.198352 -1.733489 7 1 0 -0.772816 -1.438176 -0.996619 8 6 0 1.605006 -0.294842 -0.820655 9 1 0 2.499836 -0.069203 -0.240254 10 1 0 1.597238 -1.352206 -1.088067 11 1 0 1.585041 0.319679 -1.721636 12 6 0 0.416590 -0.807554 1.283352 13 1 0 -0.512012 -0.632581 1.824115 14 1 0 0.502255 -1.862114 1.019086 15 1 0 1.275060 -0.501589 1.881371 16 7 0 0.393082 0.010848 0.015531 17 8 0 -2.008742 -0.133940 -0.062519 18 1 0 -2.461025 0.668694 -0.355481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090051 0.000000 3 H 1.091235 1.783643 0.000000 4 H 1.088969 1.783549 1.792357 0.000000 5 C 2.501239 3.448422 2.718912 2.715425 0.000000 6 H 2.716265 3.698486 2.476839 3.083732 1.094138 7 H 3.406498 4.221348 3.691841 3.681688 1.092842 8 C 2.466166 2.695265 2.687407 3.404538 2.479598 9 H 2.708012 2.477874 3.054047 3.693594 3.432321 10 H 3.409682 3.695417 3.674942 4.225567 2.675098 11 H 2.678669 3.018215 2.436459 3.673250 2.714291 12 C 2.462537 2.690964 3.408939 2.671117 2.489049 13 H 2.709160 3.078660 3.693453 2.458656 2.661515 14 H 3.404289 3.666294 4.229944 3.679856 2.726157 15 H 2.657224 2.422182 3.661732 2.969008 3.438105 16 N 1.504340 2.124439 2.127504 2.120811 1.552973 17 O 2.892472 3.883430 3.245019 2.548104 1.373602 18 H 3.017786 4.069737 3.125916 2.543752 1.947381 6 7 8 9 10 6 H 0.000000 7 H 1.795168 0.000000 8 C 2.629004 2.644279 0.000000 9 H 3.641473 3.627179 1.090183 0.000000 10 H 2.935725 2.373375 1.090682 1.783134 0.000000 11 H 2.398741 3.029058 1.090781 1.783977 1.787949 12 C 3.408690 2.647761 2.470233 2.684484 2.704478 13 H 3.665535 2.945088 3.404503 3.694624 3.667097 14 H 3.680459 2.422519 2.656510 2.964929 2.428804 15 H 4.231679 3.654288 2.729936 2.487634 3.105625 16 N 2.131450 2.117413 1.503800 2.123734 2.127401 17 O 2.082811 2.025115 3.695922 4.512545 3.941955 18 H 2.200915 2.774889 4.204450 5.016763 4.592408 11 12 13 14 15 11 H 0.000000 12 C 3.415537 0.000000 13 H 4.228095 1.088734 0.000000 14 H 3.666635 1.090538 1.785654 0.000000 15 H 3.708400 1.090052 1.792781 1.786559 0.000000 16 N 2.129295 1.509206 2.122303 2.127681 2.126460 17 O 3.984184 2.854358 2.459315 3.234434 3.833697 18 H 4.284722 3.625706 3.200407 4.132245 4.509035 16 17 18 16 N 0.000000 17 O 2.407450 0.000000 18 H 2.952345 0.966751 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401195 1.508953 -0.121360 2 1 0 1.323906 1.897998 0.309288 3 1 0 0.344954 1.779644 -1.176991 4 1 0 -0.456095 1.904102 0.421563 5 6 0 -0.905207 -0.567285 -0.609978 6 1 0 -0.873583 -0.318431 -1.674970 7 1 0 -0.828989 -1.648458 -0.470119 8 6 0 1.570912 -0.571798 -0.741210 9 1 0 2.492785 -0.202681 -0.291321 10 1 0 1.536080 -1.659476 -0.668191 11 1 0 1.521950 -0.264677 -1.786717 12 6 0 0.465188 -0.378293 1.459240 13 1 0 -0.436964 -0.019895 1.952203 14 1 0 0.523871 -1.464881 1.531048 15 1 0 1.352682 0.073628 1.902338 16 7 0 0.400183 0.009697 0.002209 17 8 0 -2.004680 -0.086605 0.058517 18 1 0 -2.456967 0.598622 -0.451884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527702 2.6801910 2.6735900 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9012792264 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 -0.000027 0.000063 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707230 A.U. after 8 cycles NFock= 8 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003240 -0.000012644 0.000007998 2 1 0.000000229 0.000002033 -0.000000085 3 1 -0.000000233 0.000004369 -0.000001016 4 1 -0.000002642 0.000006426 -0.000003977 5 6 0.000067398 0.000021942 0.000055075 6 1 -0.000004499 -0.000009415 -0.000015064 7 1 -0.000004267 -0.000005060 -0.000014521 8 6 -0.000004022 0.000004257 0.000013428 9 1 0.000001071 -0.000000370 -0.000003227 10 1 0.000003741 -0.000002782 -0.000003842 11 1 0.000001287 -0.000000697 -0.000004441 12 6 0.000002878 0.000004568 0.000003573 13 1 0.000001744 -0.000006113 -0.000000016 14 1 0.000000824 -0.000000892 0.000001717 15 1 0.000002115 0.000002291 0.000001707 16 7 -0.000059395 -0.000009901 -0.000042653 17 8 -0.000006271 -0.000007616 0.000003672 18 1 -0.000003198 0.000009603 0.000001671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067398 RMS 0.000016675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058699 RMS 0.000007490 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= -8.07D-08 DEPred=-9.62D-08 R= 8.39D-01 Trust test= 8.39D-01 RLast= 4.44D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00236 0.00340 0.00397 0.00516 Eigenvalues --- 0.04517 0.04908 0.05044 0.05698 0.05764 Eigenvalues --- 0.05786 0.05816 0.05861 0.05891 0.05929 Eigenvalues --- 0.06056 0.10937 0.13842 0.14374 0.14547 Eigenvalues --- 0.15352 0.15736 0.15988 0.16000 0.16000 Eigenvalues --- 0.16015 0.16058 0.16119 0.16231 0.17363 Eigenvalues --- 0.20407 0.27292 0.29470 0.29943 0.31294 Eigenvalues --- 0.34436 0.34585 0.34631 0.34645 0.34650 Eigenvalues --- 0.34688 0.34746 0.34774 0.34894 0.35002 Eigenvalues --- 0.35179 0.44766 0.50644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.19229110D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04177 -0.01284 -0.04764 0.01519 0.00351 Iteration 1 RMS(Cart)= 0.00015374 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R2 2.06214 0.00000 0.00000 0.00001 0.00001 2.06214 R3 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R4 2.84279 0.00000 0.00000 -0.00001 -0.00001 2.84278 R5 2.06762 0.00001 0.00000 0.00002 0.00001 2.06763 R6 2.06517 0.00001 0.00000 0.00002 0.00001 2.06519 R7 2.93469 -0.00006 -0.00007 -0.00025 -0.00032 2.93438 R8 2.59573 0.00001 0.00002 0.00006 0.00008 2.59581 R9 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R10 2.06109 0.00000 0.00000 0.00001 0.00001 2.06110 R11 2.06128 0.00000 0.00000 0.00001 0.00001 2.06129 R12 2.84177 0.00000 -0.00001 0.00000 -0.00002 2.84175 R13 2.05741 0.00000 0.00000 -0.00001 -0.00001 2.05740 R14 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R15 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R16 2.85199 0.00001 0.00001 0.00003 0.00004 2.85203 R17 1.82689 0.00001 0.00000 0.00000 0.00000 1.82689 A1 1.91482 0.00000 0.00000 -0.00002 -0.00002 1.91479 A2 1.91762 0.00000 0.00001 0.00001 0.00002 1.91764 A3 1.90056 0.00000 0.00000 -0.00002 -0.00002 1.90053 A4 1.93020 -0.00001 0.00000 -0.00003 -0.00003 1.93017 A5 1.90355 0.00000 0.00000 0.00001 0.00000 1.90356 A6 1.89669 0.00001 0.00000 0.00005 0.00005 1.89674 A7 1.92577 -0.00001 0.00001 -0.00014 -0.00012 1.92565 A8 1.84929 0.00001 0.00002 0.00006 0.00008 1.84936 A9 2.00122 0.00000 -0.00002 -0.00003 -0.00005 2.00116 A10 1.83226 0.00001 0.00003 0.00006 0.00009 1.83235 A11 1.91744 0.00000 0.00001 -0.00003 -0.00003 1.91742 A12 1.92939 -0.00001 -0.00004 0.00009 0.00005 1.92944 A13 1.91455 0.00000 0.00000 -0.00002 -0.00003 1.91453 A14 1.91577 0.00000 0.00000 -0.00002 -0.00002 1.91575 A15 1.90010 0.00000 0.00000 0.00004 0.00004 1.90014 A16 1.92146 0.00000 0.00000 -0.00004 -0.00004 1.92142 A17 1.90462 0.00001 0.00001 0.00003 0.00003 1.90466 A18 1.90712 0.00000 0.00001 0.00001 0.00002 1.90714 A19 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A20 1.93276 0.00000 0.00000 0.00001 0.00001 1.93278 A21 1.89316 0.00001 -0.00001 0.00004 0.00003 1.89319 A22 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A23 1.89868 0.00000 0.00000 -0.00001 -0.00001 1.89867 A24 1.89750 0.00000 0.00000 -0.00002 -0.00003 1.89747 A25 1.91608 0.00000 0.00001 0.00004 0.00005 1.91613 A26 1.92223 0.00000 0.00000 -0.00003 -0.00003 1.92220 A27 1.91292 0.00000 -0.00001 -0.00003 -0.00004 1.91288 A28 1.89215 0.00000 0.00000 0.00004 0.00004 1.89219 A29 1.89786 0.00000 0.00000 0.00003 0.00003 1.89789 A30 1.92232 0.00000 0.00000 -0.00005 -0.00005 1.92227 A31 1.94504 0.00000 -0.00002 0.00002 0.00000 1.94504 D1 -3.13846 0.00000 -0.00002 -0.00019 -0.00020 -3.13866 D2 -1.05626 0.00000 -0.00001 -0.00013 -0.00015 -1.05641 D3 1.06125 0.00000 -0.00002 -0.00023 -0.00025 1.06100 D4 -1.04930 0.00000 -0.00002 -0.00022 -0.00024 -1.04954 D5 1.03290 0.00000 -0.00002 -0.00017 -0.00018 1.03271 D6 -3.13278 0.00000 -0.00003 -0.00026 -0.00029 -3.13307 D7 1.05621 0.00000 -0.00003 -0.00021 -0.00024 1.05597 D8 3.13841 0.00000 -0.00002 -0.00016 -0.00018 3.13822 D9 -1.02727 0.00000 -0.00003 -0.00025 -0.00029 -1.02756 D10 1.11321 0.00000 0.00006 0.00003 0.00009 1.11330 D11 -0.98733 0.00000 0.00006 0.00002 0.00008 -0.98726 D12 -3.07730 0.00000 0.00006 0.00003 0.00010 -3.07720 D13 -3.13160 0.00000 0.00010 -0.00007 0.00003 -3.13158 D14 1.05104 0.00000 0.00010 -0.00008 0.00001 1.05105 D15 -1.03893 0.00000 0.00010 -0.00007 0.00003 -1.03889 D16 -1.06484 0.00000 0.00010 -0.00002 0.00008 -1.06476 D17 3.11780 0.00000 0.00010 -0.00004 0.00006 3.11786 D18 1.02784 0.00000 0.00010 -0.00002 0.00008 1.02792 D19 -0.27495 -0.00001 0.00022 -0.00056 -0.00034 -0.27529 D20 -2.45529 0.00001 0.00022 -0.00033 -0.00011 -2.45540 D21 1.81382 0.00000 0.00020 -0.00044 -0.00024 1.81359 D22 1.08422 0.00000 0.00001 -0.00010 -0.00010 1.08412 D23 -3.10226 0.00000 0.00001 -0.00005 -0.00003 -3.10229 D24 -1.02767 0.00000 0.00002 -0.00002 0.00000 -1.02767 D25 -3.10976 0.00000 0.00000 -0.00009 -0.00009 -3.10985 D26 -1.01305 0.00000 0.00001 -0.00004 -0.00002 -1.01308 D27 1.06153 0.00000 0.00002 -0.00001 0.00001 1.06154 D28 -1.00794 0.00000 0.00001 -0.00011 -0.00011 -1.00805 D29 1.08877 0.00000 0.00002 -0.00006 -0.00004 1.08873 D30 -3.11983 0.00000 0.00002 -0.00003 -0.00001 -3.11984 D31 1.11088 0.00000 -0.00008 0.00045 0.00037 1.11124 D32 -0.98377 0.00000 -0.00009 0.00040 0.00031 -0.98346 D33 -3.05485 0.00000 -0.00010 0.00037 0.00027 -3.05458 D34 -3.08329 0.00000 -0.00007 0.00045 0.00038 -3.08291 D35 1.10526 0.00000 -0.00008 0.00041 0.00032 1.10558 D36 -0.96583 0.00000 -0.00009 0.00037 0.00029 -0.96554 D37 -0.99206 0.00000 -0.00008 0.00043 0.00035 -0.99171 D38 -3.08671 0.00000 -0.00009 0.00038 0.00029 -3.08641 D39 1.12539 0.00000 -0.00009 0.00035 0.00026 1.12565 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.803887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5043 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(5,16) 1.553 -DE/DX = -0.0001 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0907 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8718 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8939 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.5921 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0654 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.6724 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3386 -DE/DX = 0.0 ! ! A8 A(6,5,16) 105.9563 -DE/DX = 0.0 ! ! A9 A(6,5,17) 114.6612 -DE/DX = 0.0 ! ! A10 A(7,5,16) 104.9807 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.8614 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.546 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.6959 -DE/DX = 0.0 ! ! A14 A(9,8,11) 109.7654 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.8679 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.0915 -DE/DX = 0.0 ! ! A17 A(10,8,16) 109.1268 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.27 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0458 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.7392 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.4703 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0297 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.7862 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.7189 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7833 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.1358 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6021 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4124 -DE/DX = 0.0 ! ! A29 A(5,16,12) 108.7395 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.1408 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4426 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -179.8205 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) -60.5193 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 60.805 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -60.1206 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) 59.1806 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -179.4951 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.5163 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) 179.8175 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -58.8582 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 63.7823 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -56.5701 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -176.3161 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.4276 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 60.22 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -59.526 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -61.0109 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 178.6367 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 58.8907 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) -15.7537 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -140.6778 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 103.9243 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 62.121 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) -177.7462 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -58.8813 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -178.1764 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -58.0436 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 60.8213 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) -57.7509 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) 62.3819 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -178.7532 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 63.6485 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -56.3656 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -175.0302 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -176.6593 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 63.3266 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) -55.338 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -56.8411 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -176.8552 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) 64.4802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357654 1.474704 0.360360 2 1 0 1.253465 1.725254 0.928654 3 1 0 0.331772 2.057607 -0.561784 4 1 0 -0.528914 1.669847 0.961833 5 6 0 -0.873422 -0.367988 -0.799439 6 1 0 -0.810600 0.198352 -1.733489 7 1 0 -0.772816 -1.438176 -0.996619 8 6 0 1.605006 -0.294842 -0.820655 9 1 0 2.499836 -0.069203 -0.240254 10 1 0 1.597238 -1.352206 -1.088067 11 1 0 1.585041 0.319679 -1.721636 12 6 0 0.416590 -0.807554 1.283352 13 1 0 -0.512012 -0.632581 1.824115 14 1 0 0.502255 -1.862114 1.019086 15 1 0 1.275060 -0.501589 1.881371 16 7 0 0.393082 0.010848 0.015531 17 8 0 -2.008742 -0.133940 -0.062519 18 1 0 -2.461025 0.668694 -0.355481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090051 0.000000 3 H 1.091235 1.783643 0.000000 4 H 1.088969 1.783549 1.792357 0.000000 5 C 2.501239 3.448422 2.718912 2.715425 0.000000 6 H 2.716265 3.698486 2.476839 3.083732 1.094138 7 H 3.406498 4.221348 3.691841 3.681688 1.092842 8 C 2.466166 2.695265 2.687407 3.404538 2.479598 9 H 2.708012 2.477874 3.054047 3.693594 3.432321 10 H 3.409682 3.695417 3.674942 4.225567 2.675098 11 H 2.678669 3.018215 2.436459 3.673250 2.714291 12 C 2.462537 2.690964 3.408939 2.671117 2.489049 13 H 2.709160 3.078660 3.693453 2.458656 2.661515 14 H 3.404289 3.666294 4.229944 3.679856 2.726157 15 H 2.657224 2.422182 3.661732 2.969008 3.438105 16 N 1.504340 2.124439 2.127504 2.120811 1.552973 17 O 2.892472 3.883430 3.245019 2.548104 1.373602 18 H 3.017786 4.069737 3.125916 2.543752 1.947381 6 7 8 9 10 6 H 0.000000 7 H 1.795168 0.000000 8 C 2.629004 2.644279 0.000000 9 H 3.641473 3.627179 1.090183 0.000000 10 H 2.935725 2.373375 1.090682 1.783134 0.000000 11 H 2.398741 3.029058 1.090781 1.783977 1.787949 12 C 3.408690 2.647761 2.470233 2.684484 2.704478 13 H 3.665535 2.945088 3.404503 3.694624 3.667097 14 H 3.680459 2.422519 2.656510 2.964929 2.428804 15 H 4.231679 3.654288 2.729936 2.487634 3.105625 16 N 2.131450 2.117413 1.503800 2.123734 2.127401 17 O 2.082811 2.025115 3.695922 4.512545 3.941955 18 H 2.200915 2.774889 4.204450 5.016763 4.592408 11 12 13 14 15 11 H 0.000000 12 C 3.415537 0.000000 13 H 4.228095 1.088734 0.000000 14 H 3.666635 1.090538 1.785654 0.000000 15 H 3.708400 1.090052 1.792781 1.786559 0.000000 16 N 2.129295 1.509206 2.122303 2.127681 2.126460 17 O 3.984184 2.854358 2.459315 3.234434 3.833697 18 H 4.284722 3.625706 3.200407 4.132245 4.509035 16 17 18 16 N 0.000000 17 O 2.407450 0.000000 18 H 2.952345 0.966751 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401195 1.508953 -0.121360 2 1 0 1.323906 1.897998 0.309288 3 1 0 0.344954 1.779644 -1.176991 4 1 0 -0.456095 1.904102 0.421563 5 6 0 -0.905207 -0.567285 -0.609978 6 1 0 -0.873583 -0.318431 -1.674970 7 1 0 -0.828989 -1.648458 -0.470119 8 6 0 1.570912 -0.571798 -0.741210 9 1 0 2.492785 -0.202681 -0.291321 10 1 0 1.536080 -1.659476 -0.668191 11 1 0 1.521950 -0.264677 -1.786717 12 6 0 0.465188 -0.378293 1.459240 13 1 0 -0.436964 -0.019895 1.952203 14 1 0 0.523871 -1.464881 1.531048 15 1 0 1.352682 0.073628 1.902338 16 7 0 0.400183 0.009697 0.002209 17 8 0 -2.004680 -0.086605 0.058517 18 1 0 -2.456967 0.598622 -0.451884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527702 2.6801910 2.6735900 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35130 -14.63750 -10.47075 -10.41271 -10.41093 Alpha occ. eigenvalues -- -10.40420 -1.24406 -1.17539 -0.92490 -0.91949 Alpha occ. eigenvalues -- -0.90387 -0.80328 -0.73460 -0.70801 -0.69721 Alpha occ. eigenvalues -- -0.66946 -0.63564 -0.60343 -0.59483 -0.58367 Alpha occ. eigenvalues -- -0.57758 -0.57477 -0.57241 -0.52931 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06804 -0.06442 -0.06156 Alpha virt. eigenvalues -- -0.05044 -0.02878 -0.02505 -0.01882 -0.01194 Alpha virt. eigenvalues -- 0.00023 0.00605 0.01064 0.02307 0.03737 Alpha virt. eigenvalues -- 0.04672 0.07488 0.29050 0.29678 0.30074 Alpha virt. eigenvalues -- 0.31338 0.33229 0.37270 0.42195 0.43041 Alpha virt. eigenvalues -- 0.46484 0.53801 0.54791 0.56263 0.58443 Alpha virt. eigenvalues -- 0.59618 0.62400 0.64450 0.66459 0.66779 Alpha virt. eigenvalues -- 0.68398 0.69452 0.70825 0.72210 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75664 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89916 0.99085 1.03819 1.06080 Alpha virt. eigenvalues -- 1.19254 1.26018 1.26822 1.27807 1.30642 Alpha virt. eigenvalues -- 1.31475 1.42938 1.43191 1.55168 1.60222 Alpha virt. eigenvalues -- 1.60798 1.62967 1.63729 1.64977 1.65626 Alpha virt. eigenvalues -- 1.68968 1.69923 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85774 1.86327 1.87873 1.89288 Alpha virt. eigenvalues -- 1.90826 1.91285 1.91724 1.93150 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11112 2.11933 2.14371 2.20436 Alpha virt. eigenvalues -- 2.22422 2.23120 2.27108 2.39908 2.40657 Alpha virt. eigenvalues -- 2.41755 2.44843 2.45106 2.46125 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50534 2.53001 2.63702 2.66909 Alpha virt. eigenvalues -- 2.68468 2.70198 2.73453 2.74441 2.74781 Alpha virt. eigenvalues -- 2.76838 2.81844 2.97624 3.03969 3.04955 Alpha virt. eigenvalues -- 3.06835 3.21019 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28291 3.31121 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98775 4.31196 4.33469 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942762 0.392160 0.387542 0.386641 -0.033152 -0.005389 2 H 0.392160 0.493689 -0.023188 -0.021885 0.003678 -0.000040 3 H 0.387542 -0.023188 0.514777 -0.023880 -0.002094 0.003613 4 H 0.386641 -0.021885 -0.023880 0.498281 -0.003738 0.000186 5 C -0.033152 0.003678 -0.002094 -0.003738 4.733928 0.386347 6 H -0.005389 -0.000040 0.003613 0.000186 0.386347 0.556282 7 H 0.004592 -0.000144 -0.000034 0.000225 0.402645 -0.033443 8 C -0.042112 -0.002642 -0.003161 0.004100 -0.035584 0.000325 9 H -0.003453 0.002949 -0.000342 -0.000054 0.002799 -0.000068 10 H 0.004072 0.000011 0.000003 -0.000187 -0.002558 -0.000733 11 H -0.003089 -0.000388 0.003267 0.000036 -0.003344 0.003941 12 C -0.046605 -0.003362 0.003936 -0.002801 -0.039801 0.004340 13 H -0.003008 -0.000307 0.000014 0.003214 -0.005796 0.000336 14 H 0.003875 0.000018 -0.000202 0.000042 -0.002219 -0.000023 15 H -0.003238 0.003394 0.000049 -0.000539 0.003543 -0.000158 16 N 0.225045 -0.028518 -0.030479 -0.032504 0.165880 -0.039503 17 O -0.000077 0.000204 -0.000482 0.010579 0.274781 -0.025109 18 H 0.001969 -0.000018 -0.000044 0.000198 -0.025486 -0.011228 7 8 9 10 11 12 1 C 0.004592 -0.042112 -0.003453 0.004072 -0.003089 -0.046605 2 H -0.000144 -0.002642 0.002949 0.000011 -0.000388 -0.003362 3 H -0.000034 -0.003161 -0.000342 0.000003 0.003267 0.003936 4 H 0.000225 0.004100 -0.000054 -0.000187 0.000036 -0.002801 5 C 0.402645 -0.035584 0.002799 -0.002558 -0.003344 -0.039801 6 H -0.033443 0.000325 -0.000068 -0.000733 0.003941 0.004340 7 H 0.530550 -0.000502 -0.000247 0.004630 -0.000398 -0.004799 8 C -0.000502 4.920430 0.391297 0.389735 0.389139 -0.043567 9 H -0.000247 0.391297 0.496940 -0.023140 -0.023207 -0.002436 10 H 0.004630 0.389735 -0.023140 0.501432 -0.023640 -0.003420 11 H -0.000398 0.389139 -0.023207 -0.023640 0.506261 0.003939 12 C -0.004799 -0.043567 -0.002436 -0.003420 0.003939 4.938242 13 H -0.000240 0.003707 0.000007 0.000017 -0.000182 0.389126 14 H 0.003718 -0.002714 -0.000519 0.003255 0.000042 0.389075 15 H -0.000042 -0.003291 0.003099 -0.000321 -0.000009 0.391116 16 N -0.048973 0.232366 -0.027545 -0.029924 -0.029724 0.234242 17 O -0.037694 0.002111 -0.000081 0.000045 0.000026 -0.004468 18 H 0.005452 -0.000083 0.000003 0.000004 -0.000013 0.000024 13 14 15 16 17 18 1 C -0.003008 0.003875 -0.003238 0.225045 -0.000077 0.001969 2 H -0.000307 0.000018 0.003394 -0.028518 0.000204 -0.000018 3 H 0.000014 -0.000202 0.000049 -0.030479 -0.000482 -0.000044 4 H 0.003214 0.000042 -0.000539 -0.032504 0.010579 0.000198 5 C -0.005796 -0.002219 0.003543 0.165880 0.274781 -0.025486 6 H 0.000336 -0.000023 -0.000158 -0.039503 -0.025109 -0.011228 7 H -0.000240 0.003718 -0.000042 -0.048973 -0.037694 0.005452 8 C 0.003707 -0.002714 -0.003291 0.232366 0.002111 -0.000083 9 H 0.000007 -0.000519 0.003099 -0.027545 -0.000081 0.000003 10 H 0.000017 0.003255 -0.000321 -0.029924 0.000045 0.000004 11 H -0.000182 0.000042 -0.000009 -0.029724 0.000026 -0.000013 12 C 0.389126 0.389075 0.391116 0.234242 -0.004468 0.000024 13 H 0.474028 -0.021557 -0.022303 -0.028625 0.011008 -0.000288 14 H -0.021557 0.506177 -0.024010 -0.030275 -0.000240 0.000003 15 H -0.022303 -0.024010 0.505076 -0.029295 0.000073 -0.000005 16 N -0.028625 -0.030275 -0.029295 6.962936 -0.062569 0.000486 17 O 0.011008 -0.000240 0.000073 -0.062569 8.022531 0.297599 18 H -0.000288 0.000003 -0.000005 0.000486 0.297599 0.377002 Mulliken charges: 1 1 C -0.208534 2 H 0.184389 3 H 0.170705 4 H 0.182087 5 C 0.180173 6 H 0.160324 7 H 0.174704 8 C -0.199557 9 H 0.183999 10 H 0.180718 11 H 0.177343 12 C -0.202782 13 H 0.200850 14 H 0.175555 15 H 0.176862 16 N -0.403022 17 O -0.488237 18 H 0.354424 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328647 5 C 0.515201 8 C 0.342502 12 C 0.350485 16 N -0.403022 17 O -0.133813 Electronic spatial extent (au): = 608.5015 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4708 Y= 0.7854 Z= -1.3335 Tot= 2.1350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4150 YY= -30.0491 ZZ= -30.4782 XY= -2.8239 XZ= 3.0479 YZ= -0.3218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2324 YY= -0.4017 ZZ= -0.8308 XY= -2.8239 XZ= 3.0479 YZ= -0.3218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8318 YYY= 1.2177 ZZZ= 0.5308 XYY= -1.6831 XXY= 7.7424 XXZ= -7.8522 XZZ= -0.7873 YZZ= -0.3489 YYZ= -0.6206 XYZ= 1.4781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2741 YYYY= -175.1877 ZZZZ= -176.0015 XXXY= -22.8883 XXXZ= 16.2606 YYYX= -1.3288 YYYZ= -0.9638 ZZZX= 1.9437 ZZZY= -3.3211 XXYY= -82.0836 XXZZ= -82.6942 YYZZ= -62.6101 XXYZ= 1.0172 YYXZ= 1.2689 ZZXY= -1.6027 N-N= 2.849012792264D+02 E-N=-1.231888845510D+03 KE= 2.866401354745D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|JR H111|17-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultra fine scf=conver=9||JH_AlcoholFunctionalised_opt_631Gdp_ultrafine_scfco nver9||1,1|C,0.3576544723,1.4747041444,0.3603601516|H,1.2534654785,1.7 252542904,0.9286539599|H,0.3317717434,2.0576067325,-0.5617838265|H,-0. 5289142018,1.6698468992,0.9618325821|C,-0.8734219309,-0.3679880248,-0. 7994386456|H,-0.8106000395,0.1983519795,-1.7334887027|H,-0.7728158474, -1.4381758198,-0.9966192619|C,1.6050061501,-0.2948424471,-0.8206545248 |H,2.4998360976,-0.0692027433,-0.240254057|H,1.5972375537,-1.352206120 5,-1.0880666973|H,1.5850410992,0.3196794549,-1.7216364066|C,0.41658969 36,-0.8075535467,1.2833522392|H,-0.5120120988,-0.6325806774,1.82411503 38|H,0.5022545517,-1.8621143888,1.019086037|H,1.2750604327,-0.50158864 16,1.8813706158|N,0.3930820094,0.0108477897,0.0155314638|O,-2.00874221 09,-0.1339397208,-0.0625187965|H,-2.461024953,0.66869384,-0.3554811643 ||Version=EM64W-G09RevD.01|State=1-A|HF=-289.3947072|RMSD=3.487e-010|R MSF=1.668e-005|Dipole=0.588373,0.4646438,-0.3787986|Quadrupole=0.86566 29,-0.2684873,-0.5971755,-2.6738844,1.5747981,-0.1907265|PG=C01 [X(C4H 12N1O1)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 7 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 22:16:28 2013.