Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1724. 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 18-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ NCH3OH+ opt1 ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.4147 -0.87391 -1.2354 H 1.3206 -1.47906 -1.2074 H -0.47203 -1.5038 -1.23597 H 0.4209 -0.2309 -2.11616 C 0.4147 -0.87376 1.23551 H 1.32059 -1.47892 1.20758 H 0.42091 -0.23065 2.11619 H -0.47204 -1.50365 1.23616 C 1.57509 0.9218 -0.00006 H 1.54487 1.54459 -0.89468 H 1.54486 1.5447 0.89449 H 2.483 0.31895 -0.00001 C -0.87969 0.84176 -0.00005 H -0.83248 1.47095 0.89804 H -0.83247 1.47085 -0.89822 O -1.93903 -0.05302 -0.00001 H -2.75463 0.38796 0.27627 N 0.38559 -0.00217 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 estimate D2E/DX2 ! ! R2 R(1,3) 1.0877 estimate D2E/DX2 ! ! R3 R(1,4) 1.0905 estimate D2E/DX2 ! ! R4 R(1,18) 1.5123 estimate D2E/DX2 ! ! R5 R(5,6) 1.0898 estimate D2E/DX2 ! ! R6 R(5,7) 1.0905 estimate D2E/DX2 ! ! R7 R(5,8) 1.0877 estimate D2E/DX2 ! ! R8 R(5,18) 1.5123 estimate D2E/DX2 ! ! R9 R(9,10) 1.0905 estimate D2E/DX2 ! ! R10 R(9,11) 1.0905 estimate D2E/DX2 ! ! R11 R(9,12) 1.0898 estimate D2E/DX2 ! ! R12 R(9,18) 1.5062 estimate D2E/DX2 ! ! R13 R(13,14) 1.0976 estimate D2E/DX2 ! ! R14 R(13,15) 1.0976 estimate D2E/DX2 ! ! R15 R(13,16) 1.3867 estimate D2E/DX2 ! ! R16 R(13,18) 1.5209 estimate D2E/DX2 ! ! R17 R(16,17) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8617 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0871 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.3674 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2231 estimate D2E/DX2 ! ! A5 A(3,1,18) 108.5756 estimate D2E/DX2 ! ! A6 A(4,1,18) 108.663 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0871 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.8617 estimate D2E/DX2 ! ! A9 A(6,5,18) 108.3675 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.2231 estimate D2E/DX2 ! ! A11 A(7,5,18) 108.663 estimate D2E/DX2 ! ! A12 A(8,5,18) 108.5755 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.2426 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.8183 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.1772 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.8182 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.1772 estimate D2E/DX2 ! ! A18 A(12,9,18) 108.577 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.8266 estimate D2E/DX2 ! ! A20 A(14,13,16) 113.7494 estimate D2E/DX2 ! ! A21 A(14,13,18) 106.3964 estimate D2E/DX2 ! ! A22 A(15,13,16) 113.7492 estimate D2E/DX2 ! ! A23 A(15,13,18) 106.3963 estimate D2E/DX2 ! ! A24 A(16,13,18) 106.1104 estimate D2E/DX2 ! ! A25 A(13,16,17) 110.4819 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.5608 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.7779 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.6243 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.778 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.6244 estimate D2E/DX2 ! ! A31 A(9,18,13) 108.4581 estimate D2E/DX2 ! ! D1 D(2,1,18,5) -58.8542 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 61.7682 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -179.1917 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 61.6387 estimate D2E/DX2 ! ! D5 D(3,1,18,9) -177.7389 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -58.6988 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -178.4656 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -57.8432 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 61.1969 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 58.8537 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -61.7687 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.1911 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 178.4651 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 57.8427 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -61.1974 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -61.6392 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 177.7384 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 58.6983 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.4621 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.953 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.2924 estimate D2E/DX2 ! ! D22 D(11,9,18,1) -179.9536 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -59.4627 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 60.2919 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.2458 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 60.2451 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9997 estimate D2E/DX2 ! ! D28 D(14,13,16,17) 45.6289 estimate D2E/DX2 ! ! D29 D(15,13,16,17) -81.1291 estimate D2E/DX2 ! ! D30 D(18,13,16,17) 162.25 estimate D2E/DX2 ! ! D31 D(14,13,18,1) -178.3874 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 61.3138 estimate D2E/DX2 ! ! D33 D(14,13,18,9) -58.5368 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -61.3146 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 178.3866 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 58.536 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 60.1489 estimate D2E/DX2 ! ! D38 D(16,13,18,5) -60.1499 estimate D2E/DX2 ! ! D39 D(16,13,18,9) 179.9995 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 0.414704 -0.873907 -1.235403 2 1 0 1.320596 -1.479061 -1.207401 3 1 0 -0.472031 -1.503803 -1.235974 4 1 0 0.420903 -0.230900 -2.116160 5 6 0 0.414704 -0.873758 1.235509 6 1 0 1.320591 -1.478923 1.207576 7 1 0 0.420912 -0.230646 2.116189 8 1 0 -0.472037 -1.503647 1.236158 9 6 0 1.575090 0.921797 -0.000055 10 1 0 1.544869 1.544586 -0.894684 11 1 0 1.544864 1.544701 0.894494 12 1 0 2.482996 0.318947 -0.000013 13 6 0 -0.879686 0.841764 -0.000051 14 1 0 -0.832480 1.470949 0.898044 15 1 0 -0.832470 1.470850 -0.898216 16 8 0 -1.939027 -0.053021 -0.000009 17 1 0 -2.754631 0.387964 0.276265 18 7 0 0.385586 -0.002167 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 H 1.087689 1.793025 0.000000 4 H 1.090518 1.786952 1.786712 0.000000 5 C 2.470912 2.674854 2.700275 3.412769 0.000000 6 H 2.674850 2.414977 3.030685 3.662543 1.089787 7 H 3.412769 3.662543 3.695304 4.232349 1.090518 8 H 2.700277 3.030696 2.472132 3.695303 1.087690 9 C 2.469237 2.699365 3.406132 2.671845 2.469237 10 H 2.691184 3.048037 3.671109 2.430567 3.415170 11 H 3.415170 3.689362 4.230855 3.671523 2.691189 12 H 2.688293 2.458006 3.685404 3.005435 2.688288 13 C 2.478925 3.418357 2.682419 2.705560 2.478925 14 H 3.406672 4.215589 3.678737 3.681397 2.677126 15 H 2.677130 3.665142 3.015387 2.439321 3.406672 16 O 2.782104 3.757197 2.405089 3.174745 2.782115 17 H 3.731239 4.721708 3.328050 4.023768 3.543554 18 N 1.512284 2.124448 2.125571 2.128780 1.512283 6 7 8 9 10 6 H 0.000000 7 H 1.786951 0.000000 8 H 1.793026 1.786713 0.000000 9 C 2.699370 2.671842 3.406131 0.000000 10 H 3.689364 3.671523 4.230854 1.090477 0.000000 11 H 3.048052 2.430569 3.671110 1.090477 1.789178 12 H 2.458006 3.005421 3.685402 1.089826 1.784015 13 C 3.418358 2.705567 2.682414 2.456080 2.678207 14 H 3.665143 2.439323 3.015371 2.627650 2.978437 15 H 4.215589 3.681398 3.678736 2.627641 2.378485 16 O 3.757202 3.174769 2.405095 3.646819 3.935775 17 H 4.578214 3.721837 3.116059 4.371249 4.603760 18 N 2.124448 2.128780 2.125569 1.506197 2.129987 11 12 13 14 15 11 H 0.000000 12 H 1.784014 0.000000 13 C 2.678203 3.403082 0.000000 14 H 2.378490 3.622982 1.097578 0.000000 15 H 2.978419 3.622977 1.097579 1.796260 0.000000 16 O 3.935778 4.437640 1.386666 2.086487 2.086487 17 H 4.495098 5.245363 1.948770 2.292189 2.499351 18 N 2.129987 2.121849 1.520899 2.111927 2.111926 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325169 3.176396 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 -0.435258 1.167762 -0.959492 2 1 0 -1.338941 1.741960 -0.756294 3 1 0 0.452886 1.777883 -0.811100 4 1 0 -0.459654 0.778975 -1.978059 5 6 0 -0.388730 0.517868 1.423967 6 1 0 -1.293461 1.106785 1.573212 7 1 0 -0.379966 -0.334208 2.104495 8 1 0 0.499444 1.127661 1.573534 9 6 0 -1.576677 -0.892524 -0.218198 10 1 0 -1.564870 -1.258065 -1.245516 11 1 0 -1.531174 -1.728658 0.480336 12 1 0 -2.482906 -0.313202 -0.042539 13 6 0 0.877857 -0.809094 -0.243366 14 1 0 0.845993 -1.652416 0.458395 15 1 0 0.812158 -1.179976 -1.274292 16 8 0 1.939252 0.056869 -0.027978 17 1 0 2.758805 -0.439179 0.107206 18 7 0 -0.385069 0.001917 0.002426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5717809 2.7372649 2.7281082 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0556513030 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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) = -289.393261425 A.U. after 14 cycles NFock= 14 Conv=0.26D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34250 -14.64088 -10.46965 -10.41270 -10.40421 Alpha occ. eigenvalues -- -10.40380 -1.23923 -1.17373 -0.92215 -0.91718 Alpha occ. eigenvalues -- -0.90689 -0.79715 -0.73199 -0.70112 -0.69834 Alpha occ. eigenvalues -- -0.66176 -0.63855 -0.60261 -0.58978 -0.58407 Alpha occ. eigenvalues -- -0.57469 -0.57136 -0.57110 -0.54014 -0.46792 Alpha virt. eigenvalues -- -0.12029 -0.09287 -0.06552 -0.06389 -0.05919 Alpha virt. eigenvalues -- -0.04502 -0.02494 -0.02019 -0.01504 -0.00583 Alpha virt. eigenvalues -- -0.00252 0.00362 0.01521 0.02207 0.04005 Alpha virt. eigenvalues -- 0.05226 0.06580 0.28975 0.29923 0.30268 Alpha virt. eigenvalues -- 0.32288 0.33188 0.37552 0.42071 0.42668 Alpha virt. eigenvalues -- 0.47019 0.52479 0.55389 0.55681 0.57977 Alpha virt. eigenvalues -- 0.61714 0.62557 0.64107 0.67172 0.67362 Alpha virt. eigenvalues -- 0.69071 0.69980 0.71240 0.72221 0.73046 Alpha virt. eigenvalues -- 0.73487 0.74539 0.75310 0.78059 0.78441 Alpha virt. eigenvalues -- 0.84761 0.89399 1.00527 1.04465 1.13024 Alpha virt. eigenvalues -- 1.15164 1.25622 1.27954 1.29288 1.31076 Alpha virt. eigenvalues -- 1.32015 1.41139 1.44054 1.57672 1.61953 Alpha virt. eigenvalues -- 1.62516 1.63787 1.64458 1.65668 1.66709 Alpha virt. eigenvalues -- 1.68615 1.71207 1.75632 1.78776 1.82715 Alpha virt. eigenvalues -- 1.83122 1.84613 1.86656 1.87191 1.88539 Alpha virt. eigenvalues -- 1.91240 1.91994 1.92177 1.93000 1.93524 Alpha virt. eigenvalues -- 1.98139 2.09965 2.11671 2.16068 2.21401 Alpha virt. eigenvalues -- 2.23411 2.24188 2.33734 2.38539 2.40493 Alpha virt. eigenvalues -- 2.43052 2.45052 2.46352 2.47003 2.47591 Alpha virt. eigenvalues -- 2.49168 2.50870 2.54808 2.63338 2.67308 Alpha virt. eigenvalues -- 2.69207 2.70083 2.71315 2.74364 2.74632 Alpha virt. eigenvalues -- 2.75513 2.83592 2.98234 3.04547 3.05575 Alpha virt. eigenvalues -- 3.07631 3.20944 3.21560 3.22989 3.23770 Alpha virt. eigenvalues -- 3.25237 3.28143 3.31165 3.33100 3.83993 Alpha virt. eigenvalues -- 3.99942 4.32543 4.33569 4.34413 4.34511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939200 0.390605 0.390983 0.387647 -0.046277 -0.003538 2 H 0.390605 0.505686 -0.021827 -0.024456 -0.003514 0.003276 3 H 0.390983 -0.021827 0.466903 -0.021313 -0.002416 -0.000376 4 H 0.387647 -0.024456 -0.021313 0.508904 0.003826 0.000044 5 C -0.046277 -0.003514 -0.002416 0.003826 4.939992 0.390206 6 H -0.003538 0.003276 -0.000376 0.000044 0.390206 0.505133 7 H 0.003833 0.000046 0.000026 -0.000202 0.387620 -0.024395 8 H -0.002422 -0.000433 0.002625 0.000034 0.390112 -0.021622 9 C -0.042855 -0.003345 0.003499 -0.002901 -0.041471 -0.003078 10 H -0.003435 -0.000397 0.000014 0.003305 0.004034 0.000020 11 H 0.003981 0.000021 -0.000180 0.000015 -0.003408 -0.000379 12 H -0.002828 0.003224 0.000022 -0.000441 -0.003222 0.003076 13 C -0.040277 0.003809 -0.005934 -0.002064 -0.037400 0.003969 14 H 0.004963 -0.000142 0.000251 -0.000073 -0.007771 -0.000071 15 H -0.007644 -0.000084 -0.000149 0.004090 0.005139 -0.000132 16 O -0.003285 0.000125 0.009534 -0.000612 -0.002049 0.000270 17 H 0.000137 -0.000001 -0.000198 -0.000017 0.000264 0.000001 18 N 0.231409 -0.029304 -0.027224 -0.029686 0.225858 -0.029389 7 8 9 10 11 12 1 C 0.003833 -0.002422 -0.042855 -0.003435 0.003981 -0.002828 2 H 0.000046 -0.000433 -0.003345 -0.000397 0.000021 0.003224 3 H 0.000026 0.002625 0.003499 0.000014 -0.000180 0.000022 4 H -0.000202 0.000034 -0.002901 0.003305 0.000015 -0.000441 5 C 0.387620 0.390112 -0.041471 0.004034 -0.003408 -0.003222 6 H -0.024395 -0.021622 -0.003078 0.000020 -0.000379 0.003076 7 H 0.512861 -0.021829 -0.003037 0.000014 0.003284 -0.000404 8 H -0.021829 0.470011 0.003583 -0.000179 0.000013 0.000009 9 C -0.003037 0.003583 4.920065 0.389074 0.389018 0.392159 10 H 0.000014 -0.000179 0.389074 0.502021 -0.023738 -0.022836 11 H 0.003284 0.000013 0.389018 -0.023738 0.503862 -0.022765 12 H -0.000404 0.000009 0.392159 -0.022836 -0.022765 0.494086 13 C -0.002286 -0.005472 -0.041249 -0.003221 -0.003580 0.003525 14 H 0.004052 -0.000191 -0.001425 -0.000788 0.004373 -0.000060 15 H -0.000077 0.000296 -0.000714 0.004663 -0.000719 -0.000158 16 O -0.000707 0.011539 0.002192 0.000015 0.000004 -0.000081 17 H -0.000038 -0.000318 -0.000130 -0.000001 -0.000007 0.000004 18 N -0.029528 -0.028199 0.239653 -0.029092 -0.028858 -0.028146 13 14 15 16 17 18 1 C -0.040277 0.004963 -0.007644 -0.003285 0.000137 0.231409 2 H 0.003809 -0.000142 -0.000084 0.000125 -0.000001 -0.029304 3 H -0.005934 0.000251 -0.000149 0.009534 -0.000198 -0.027224 4 H -0.002064 -0.000073 0.004090 -0.000612 -0.000017 -0.029686 5 C -0.037400 -0.007771 0.005139 -0.002049 0.000264 0.225858 6 H 0.003969 -0.000071 -0.000132 0.000270 0.000001 -0.029389 7 H -0.002286 0.004052 -0.000077 -0.000707 -0.000038 -0.029528 8 H -0.005472 -0.000191 0.000296 0.011539 -0.000318 -0.028199 9 C -0.041249 -0.001425 -0.000714 0.002192 -0.000130 0.239653 10 H -0.003221 -0.000788 0.004663 0.000015 -0.000001 -0.029092 11 H -0.003580 0.004373 -0.000719 0.000004 -0.000007 -0.028858 12 H 0.003525 -0.000060 -0.000158 -0.000081 0.000004 -0.028146 13 C 4.706880 0.383728 0.388995 0.253159 -0.019742 0.217334 14 H 0.383728 0.575115 -0.045523 -0.032936 -0.005475 -0.032168 15 H 0.388995 -0.045523 0.574321 -0.037560 0.000777 -0.042425 16 O 0.253159 -0.032936 -0.037560 8.079866 0.299572 -0.061813 17 H -0.019742 -0.005475 0.000777 0.299572 0.358361 0.004540 18 N 0.217334 -0.032168 -0.042425 -0.061813 0.004540 6.885189 Mulliken charges: 1 1 C -0.200195 2 H 0.176712 3 H 0.205762 4 H 0.173901 5 C -0.199523 6 H 0.176987 7 H 0.170767 8 H 0.202442 9 C -0.199038 10 H 0.180529 11 H 0.179060 12 H 0.184836 13 C 0.199827 14 H 0.154143 15 H 0.156902 16 O -0.517233 17 H 0.362272 18 N -0.408151 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.356180 5 C 0.350674 9 C 0.345387 13 C 0.510872 16 O -0.154961 18 N -0.408151 Electronic spatial extent (au): = 600.9910 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8510 Y= -1.3828 Z= 0.1232 Tot= 1.6283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6914 YY= -30.3211 ZZ= -31.2505 XY= -3.3159 XZ= 0.6759 YZ= 0.0090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0630 YY= -1.5668 ZZ= -2.4962 XY= -3.3159 XZ= 0.6759 YZ= 0.0090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.5105 YYY= 0.0471 ZZZ= 0.8274 XYY= 0.9735 XXY= -9.5649 XXZ= 1.8761 XZZ= -0.4218 YZZ= 0.8579 YYZ= -0.5017 XYZ= -0.2032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.1488 YYYY= -184.1385 ZZZZ= -176.3786 XXXY= -22.4230 XXXZ= 6.3490 YYYX= -0.8341 YYYZ= -4.1081 ZZZX= 0.5130 ZZZY= 1.8631 XXYY= -77.5643 XXZZ= -89.5915 YYZZ= -57.8915 XXYZ= 1.7777 YYXZ= 0.5307 ZZXY= -0.6040 N-N= 2.860556513030D+02 E-N=-1.234319848789D+03 KE= 2.866408085990D+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 -0.000131402 0.000256545 -0.000005193 2 1 -0.000043820 -0.000066269 0.000009372 3 1 -0.000114759 -0.000137200 -0.000052925 4 1 -0.000059093 -0.000012621 0.000004152 5 6 0.000177810 0.000004445 -0.000288191 6 1 -0.000005451 0.000026556 0.000071627 7 1 0.000138059 0.000030197 0.000050988 8 1 0.000130124 0.000075339 -0.000139682 9 6 0.000070452 -0.000172625 -0.000182835 10 1 -0.000016819 0.000034553 0.000008259 11 1 0.000032911 -0.000004932 0.000020815 12 1 0.000057881 0.000066375 -0.000058980 13 6 -0.000484234 -0.000516324 0.001574206 14 1 -0.000203179 -0.000037659 -0.000634433 15 1 -0.000088970 -0.000384455 -0.000272940 16 8 -0.000913074 0.001243166 -0.000970080 17 1 0.000129505 -0.000355031 0.000044680 18 7 0.001324057 -0.000050059 0.000821158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574206 RMS 0.000429153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842345 RMS 0.000335260 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00287 0.01868 Eigenvalues --- 0.04648 0.04726 0.04862 0.05705 0.05800 Eigenvalues --- 0.05875 0.05875 0.05886 0.05902 0.05902 Eigenvalues --- 0.06407 0.10508 0.13437 0.14303 0.14477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22055 0.30280 0.31122 0.31122 0.31736 Eigenvalues --- 0.33951 0.33951 0.34753 0.34753 0.34758 Eigenvalues --- 0.34758 0.34833 0.34837 0.34837 0.35081 Eigenvalues --- 0.35081 0.47904 0.53896 RFO step: Lambda=-1.28023250D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02546557 RMS(Int)= 0.00042582 Iteration 2 RMS(Cart)= 0.00053344 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R2 2.05544 0.00017 0.00000 0.00050 0.00050 2.05593 R3 2.06078 -0.00001 0.00000 -0.00003 -0.00003 2.06075 R4 2.85780 0.00001 0.00000 0.00002 0.00002 2.85782 R5 2.05940 -0.00002 0.00000 -0.00006 -0.00006 2.05934 R6 2.06078 0.00006 0.00000 0.00017 0.00017 2.06095 R7 2.05544 -0.00015 0.00000 -0.00043 -0.00043 2.05501 R8 2.85780 -0.00032 0.00000 -0.00103 -0.00103 2.85677 R9 2.06070 0.00001 0.00000 0.00004 0.00004 2.06074 R10 2.06070 0.00001 0.00000 0.00004 0.00004 2.06074 R11 2.05947 0.00001 0.00000 0.00004 0.00004 2.05951 R12 2.84630 0.00007 0.00000 0.00021 0.00021 2.84651 R13 2.07412 -0.00055 0.00000 -0.00162 -0.00162 2.07251 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62042 0.00002 0.00000 0.00005 0.00005 2.62047 R16 2.87408 0.00127 0.00000 0.00419 0.00419 2.87828 R17 1.82826 -0.00026 0.00000 -0.00048 -0.00048 1.82778 A1 1.93490 -0.00008 0.00000 -0.00064 -0.00064 1.93426 A2 1.92138 0.00002 0.00000 0.00042 0.00042 1.92180 A3 1.89137 0.00004 0.00000 0.00031 0.00031 1.89167 A4 1.92376 -0.00005 0.00000 -0.00046 -0.00046 1.92329 A5 1.89500 0.00008 0.00000 0.00034 0.00034 1.89534 A6 1.89653 0.00000 0.00000 0.00006 0.00006 1.89659 A7 1.92138 -0.00008 0.00000 -0.00080 -0.00080 1.92058 A8 1.93490 0.00002 0.00000 -0.00004 -0.00004 1.93486 A9 1.89137 0.00008 0.00000 0.00027 0.00027 1.89164 A10 1.92376 0.00012 0.00000 0.00117 0.00117 1.92493 A11 1.89653 0.00003 0.00000 0.00029 0.00029 1.89682 A12 1.89500 -0.00017 0.00000 -0.00090 -0.00090 1.89410 A13 1.92410 -0.00001 0.00000 -0.00025 -0.00025 1.92385 A14 1.91669 -0.00005 0.00000 -0.00035 -0.00035 1.91634 A15 1.90550 -0.00003 0.00000 -0.00025 -0.00025 1.90525 A16 1.91669 -0.00005 0.00000 -0.00011 -0.00011 1.91658 A17 1.90550 0.00001 0.00000 0.00009 0.00009 1.90559 A18 1.89503 0.00013 0.00000 0.00089 0.00089 1.89591 A19 1.91684 0.00018 0.00000 -0.00080 -0.00079 1.91604 A20 1.98530 -0.00023 0.00000 0.00396 0.00389 1.98920 A21 1.85697 -0.00004 0.00000 0.00425 0.00420 1.86117 A22 1.98530 -0.00094 0.00000 -0.00965 -0.00963 1.97567 A23 1.85697 -0.00073 0.00000 -0.00595 -0.00593 1.85103 A24 1.85198 0.00184 0.00000 0.00886 0.00884 1.86081 A25 1.92827 0.00043 0.00000 0.00267 0.00267 1.93094 A26 1.91220 0.00001 0.00000 -0.00028 -0.00027 1.91192 A27 1.91599 0.00014 0.00000 -0.00078 -0.00079 1.91520 A28 1.91330 -0.00044 0.00000 -0.00472 -0.00472 1.90859 A29 1.91599 -0.00020 0.00000 0.00028 0.00027 1.91626 A30 1.91331 0.00041 0.00000 0.00466 0.00466 1.91796 A31 1.89295 0.00007 0.00000 0.00085 0.00084 1.89379 D1 -1.02720 0.00015 0.00000 0.00159 0.00159 -1.02561 D2 1.07806 0.00001 0.00000 0.00127 0.00127 1.07933 D3 -3.12749 -0.00009 0.00000 -0.00104 -0.00104 -3.12852 D4 1.07580 0.00013 0.00000 0.00120 0.00120 1.07700 D5 -3.10213 -0.00002 0.00000 0.00087 0.00087 -3.10126 D6 -1.02449 -0.00011 0.00000 -0.00143 -0.00143 -1.02592 D7 -3.11481 0.00011 0.00000 0.00087 0.00088 -3.11394 D8 -1.00955 -0.00003 0.00000 0.00055 0.00055 -1.00901 D9 1.06809 -0.00013 0.00000 -0.00175 -0.00175 1.06633 D10 1.02719 0.00012 0.00000 0.00029 0.00029 1.02748 D11 -1.07807 0.00005 0.00000 0.00126 0.00126 -1.07681 D12 3.12748 -0.00016 0.00000 -0.00279 -0.00279 3.12468 D13 3.11480 0.00008 0.00000 -0.00035 -0.00035 3.11445 D14 1.00955 0.00001 0.00000 0.00062 0.00062 1.01016 D15 -1.06810 -0.00020 0.00000 -0.00344 -0.00344 -1.07153 D16 -1.07581 0.00014 0.00000 0.00071 0.00071 -1.07510 D17 3.10212 0.00008 0.00000 0.00167 0.00167 3.10380 D18 1.02448 -0.00014 0.00000 -0.00238 -0.00238 1.02210 D19 1.03781 -0.00010 0.00000 0.00771 0.00771 1.04551 D20 3.14077 -0.00011 0.00000 0.00704 0.00705 -3.13537 D21 -1.05230 0.00031 0.00000 0.01339 0.01339 -1.03891 D22 -3.14078 -0.00012 0.00000 0.00731 0.00731 -3.13348 D23 -1.03782 -0.00013 0.00000 0.00665 0.00665 -1.03117 D24 1.05229 0.00029 0.00000 0.01299 0.01299 1.06528 D25 -1.05149 -0.00009 0.00000 0.00776 0.00776 -1.04373 D26 1.05148 -0.00011 0.00000 0.00709 0.00710 1.05857 D27 3.14159 0.00031 0.00000 0.01344 0.01344 -3.12816 D28 0.79637 -0.00068 0.00000 -0.01098 -0.01100 0.78537 D29 -1.41597 0.00009 0.00000 -0.00486 -0.00487 -1.42084 D30 2.83180 0.00032 0.00000 0.00200 0.00202 2.83382 D31 -3.11345 0.00017 0.00000 -0.04532 -0.04531 3.12443 D32 1.07013 0.00017 0.00000 -0.04494 -0.04492 1.02521 D33 -1.02166 0.00012 0.00000 -0.04854 -0.04853 -1.07019 D34 -1.07014 0.00001 0.00000 -0.04706 -0.04706 -1.11720 D35 3.11343 0.00001 0.00000 -0.04668 -0.04668 3.06676 D36 1.02165 -0.00003 0.00000 -0.05028 -0.05028 0.97136 D37 1.04980 -0.00050 0.00000 -0.05676 -0.05678 0.99302 D38 -1.04981 -0.00050 0.00000 -0.05638 -0.05639 -1.10621 D39 3.14158 -0.00055 0.00000 -0.05998 -0.06000 3.08159 Item Value Threshold Converged? Maximum Force 0.001842 0.000015 NO RMS Force 0.000335 0.000010 NO Maximum Displacement 0.116445 0.000060 NO RMS Displacement 0.025444 0.000040 NO Predicted change in Energy=-6.576014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404976 -0.877001 -1.226037 2 1 0 1.310707 -1.482675 -1.204972 3 1 0 -0.481926 -1.507062 -1.217849 4 1 0 0.403131 -0.235771 -2.108088 5 6 0 0.428561 -0.872030 1.244085 6 1 0 1.334698 -1.476386 1.208912 7 1 0 0.443020 -0.227627 2.123836 8 1 0 -0.457359 -1.502621 1.253050 9 6 0 1.576282 0.921364 -0.006125 10 1 0 1.532678 1.547356 -0.897988 11 1 0 1.558933 1.541275 0.890866 12 1 0 2.484708 0.319464 -0.021657 13 6 0 -0.881072 0.840984 0.010187 14 1 0 -0.857166 1.441183 0.927788 15 1 0 -0.809716 1.498522 -0.865729 16 8 0 -1.946517 -0.044052 -0.056550 17 1 0 -2.767409 0.389661 0.214645 18 7 0 0.386922 -0.002860 0.007895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 H 1.087952 1.792846 0.000000 4 H 1.090501 1.787200 1.786626 0.000000 5 C 2.470240 2.673753 2.700624 3.412116 0.000000 6 H 2.674439 2.414012 3.031540 3.661889 1.089756 7 H 3.412446 3.661829 3.695854 4.232120 1.090608 8 H 2.698313 3.027925 2.471025 3.693589 1.087464 9 C 2.468656 2.699476 3.406134 2.670860 2.469120 10 H 2.693851 3.053621 3.672929 2.433055 3.414817 11 H 3.414813 3.687604 4.231328 3.672532 2.688223 12 H 2.684650 2.454836 3.683475 2.999073 2.692490 13 C 2.476619 3.417587 2.679685 2.701049 2.484363 14 H 3.406749 4.218683 3.665612 3.690130 2.665351 15 H 2.692287 3.674074 3.043841 2.454022 3.406488 16 O 2.755182 3.741393 2.373614 3.125126 2.831642 17 H 3.707294 4.706590 3.297428 3.979771 3.586898 18 N 1.512295 2.124684 2.126022 2.128824 1.511739 6 7 8 9 10 6 H 0.000000 7 H 1.786498 0.000000 8 H 1.792792 1.787333 0.000000 9 C 2.698867 2.672302 3.405425 0.000000 10 H 3.690696 3.670060 4.229606 1.090498 0.000000 11 H 3.042648 2.427857 3.669047 1.090496 1.789056 12 H 2.462093 3.011800 3.687903 1.089845 1.783825 13 C 3.422979 2.713423 2.686396 2.458723 2.673936 14 H 3.659988 2.430215 2.988582 2.657833 3.009333 15 H 4.213398 3.672388 3.690560 2.600964 2.343125 16 O 3.797282 3.240011 2.461721 3.653038 3.917320 17 H 4.614973 3.785883 3.161542 4.381678 4.590094 18 N 2.124146 2.128585 2.124265 1.506308 2.129918 11 12 13 14 15 11 H 0.000000 12 H 1.783978 0.000000 13 C 2.686936 3.406093 0.000000 14 H 2.418453 3.650729 1.096723 0.000000 15 H 2.949228 3.599425 1.097577 1.795060 0.000000 16 O 3.962201 4.446247 1.386692 2.088427 2.080053 17 H 4.527773 5.257899 1.950324 2.294189 2.495866 18 N 2.130164 2.122609 1.523118 2.116417 2.109338 16 17 18 16 O 0.000000 17 H 0.967221 0.000000 18 N 2.334693 3.185377 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 -0.394054 1.020762 -1.114138 2 1 0 -1.301175 1.618610 -1.028437 3 1 0 0.491443 1.645722 -1.019496 4 1 0 -0.381850 0.492531 -2.068086 5 6 0 -0.443016 0.712920 1.336356 6 1 0 -1.349962 1.316355 1.366081 7 1 0 -0.465216 -0.034508 2.130261 8 1 0 0.441490 1.338310 1.431823 9 6 0 -1.574205 -0.914489 -0.136228 10 1 0 -1.520174 -1.426362 -1.097609 11 1 0 -1.564825 -1.639699 0.678121 12 1 0 -2.483636 -0.315902 -0.087336 13 6 0 0.882684 -0.834891 -0.084511 14 1 0 0.850559 -1.543096 0.752278 15 1 0 0.821662 -1.380113 -1.035134 16 8 0 1.946971 0.052440 -0.031096 17 1 0 2.765906 -0.410644 0.193438 18 7 0 -0.386920 0.001924 0.003429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5727914 2.7268449 2.7179931 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 285.8406054539 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997400 0.071034 0.012101 0.000574 Ang= 8.26 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) = -289.393247799 A.U. after 11 cycles NFock= 11 Conv=0.81D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041622 -0.000243613 -0.000249082 2 1 0.000084620 0.000081760 0.000065704 3 1 0.000188617 0.000094453 -0.000117546 4 1 -0.000095384 -0.000012757 -0.000010993 5 6 -0.000134325 0.000565739 -0.000405893 6 1 -0.000128055 -0.000173406 0.000093712 7 1 0.000085777 -0.000031024 0.000006203 8 1 -0.000331598 -0.000178095 -0.000123756 9 6 -0.000198233 0.000142536 0.000038525 10 1 0.000045254 -0.000069954 0.000042809 11 1 -0.000052723 0.000080893 0.000035534 12 1 -0.000049345 -0.000062350 0.000080821 13 6 -0.000712679 0.000488094 -0.000647449 14 1 0.000085654 -0.000146866 -0.000024757 15 1 0.000214976 0.000007620 -0.000091075 16 8 0.000734725 -0.000168050 0.000498909 17 1 0.000204673 -0.000036944 0.000401858 18 7 0.000099669 -0.000338036 0.000406478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734725 RMS 0.000257708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175982 RMS 0.000265805 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.36D-05 DEPred=-6.58D-05 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.57D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00226 0.00230 0.00284 0.00461 0.01821 Eigenvalues --- 0.04627 0.04717 0.04902 0.05801 0.05865 Eigenvalues --- 0.05874 0.05880 0.05889 0.05898 0.06262 Eigenvalues --- 0.06487 0.10710 0.13454 0.14465 0.14657 Eigenvalues --- 0.15821 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16190 Eigenvalues --- 0.22773 0.29777 0.31113 0.31314 0.31762 Eigenvalues --- 0.33823 0.33956 0.34752 0.34753 0.34757 Eigenvalues --- 0.34763 0.34833 0.34837 0.34838 0.35079 Eigenvalues --- 0.35229 0.48107 0.53859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.87695977D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45339 0.54661 Iteration 1 RMS(Cart)= 0.01793497 RMS(Int)= 0.00020802 Iteration 2 RMS(Cart)= 0.00027995 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00003 0.00000 0.00003 0.00003 2.05943 R2 2.05593 -0.00021 -0.00027 0.00008 -0.00020 2.05574 R3 2.06075 0.00000 0.00002 -0.00002 0.00000 2.06075 R4 2.85782 0.00030 -0.00001 0.00046 0.00044 2.85827 R5 2.05934 -0.00001 0.00003 -0.00006 -0.00003 2.05931 R6 2.06095 -0.00001 -0.00009 0.00010 0.00001 2.06096 R7 2.05501 0.00037 0.00023 0.00018 0.00042 2.05543 R8 2.85677 -0.00047 0.00056 -0.00140 -0.00084 2.85593 R9 2.06074 -0.00008 -0.00002 -0.00007 -0.00009 2.06065 R10 2.06074 0.00008 -0.00002 0.00012 0.00010 2.06084 R11 2.05951 -0.00001 -0.00002 0.00001 -0.00001 2.05950 R12 2.84651 -0.00015 -0.00011 -0.00006 -0.00018 2.84633 R13 2.07251 -0.00010 0.00088 -0.00126 -0.00038 2.07213 R14 2.07412 0.00009 0.00000 0.00012 0.00012 2.07424 R15 2.62047 -0.00063 -0.00003 -0.00057 -0.00059 2.61988 R16 2.87828 -0.00036 -0.00229 0.00239 0.00010 2.87838 R17 1.82778 -0.00008 0.00026 -0.00040 -0.00014 1.82765 A1 1.93426 0.00003 0.00035 -0.00025 0.00010 1.93436 A2 1.92180 0.00006 -0.00023 0.00034 0.00011 1.92192 A3 1.89167 -0.00019 -0.00017 -0.00033 -0.00050 1.89118 A4 1.92329 -0.00010 0.00025 -0.00062 -0.00037 1.92292 A5 1.89534 0.00020 -0.00018 0.00087 0.00068 1.89602 A6 1.89659 0.00001 -0.00003 0.00001 -0.00002 1.89657 A7 1.92058 -0.00010 0.00044 -0.00053 -0.00009 1.92049 A8 1.93486 -0.00007 0.00002 -0.00047 -0.00045 1.93442 A9 1.89164 0.00030 -0.00015 0.00107 0.00093 1.89256 A10 1.92493 0.00008 -0.00064 0.00099 0.00035 1.92528 A11 1.89682 0.00006 -0.00016 0.00048 0.00032 1.89714 A12 1.89410 -0.00027 0.00049 -0.00154 -0.00105 1.89305 A13 1.92385 -0.00001 0.00013 -0.00014 0.00000 1.92385 A14 1.91634 0.00004 0.00019 -0.00010 0.00009 1.91643 A15 1.90525 0.00006 0.00014 0.00002 0.00016 1.90541 A16 1.91658 0.00005 0.00006 -0.00002 0.00003 1.91662 A17 1.90559 -0.00002 -0.00005 0.00000 -0.00005 1.90554 A18 1.89591 -0.00012 -0.00048 0.00025 -0.00023 1.89568 A19 1.91604 -0.00002 0.00043 0.00021 0.00064 1.91668 A20 1.98920 0.00004 -0.00213 0.00076 -0.00133 1.98786 A21 1.86117 -0.00002 -0.00230 0.00125 -0.00102 1.86015 A22 1.97567 0.00078 0.00527 -0.00295 0.00231 1.97797 A23 1.85103 0.00034 0.00324 -0.00268 0.00055 1.85159 A24 1.86081 -0.00118 -0.00483 0.00352 -0.00130 1.85951 A25 1.93094 -0.00024 -0.00146 0.00117 -0.00029 1.93065 A26 1.91192 -0.00001 0.00015 -0.00018 -0.00003 1.91189 A27 1.91520 -0.00016 0.00043 -0.00014 0.00029 1.91549 A28 1.90859 0.00033 0.00258 -0.00222 0.00036 1.90895 A29 1.91626 0.00031 -0.00015 0.00111 0.00097 1.91723 A30 1.91796 -0.00044 -0.00255 0.00094 -0.00161 1.91636 A31 1.89379 -0.00002 -0.00046 0.00047 0.00002 1.89381 D1 -1.02561 -0.00026 -0.00087 -0.00591 -0.00679 -1.03239 D2 1.07933 0.00001 -0.00069 -0.00474 -0.00543 1.07390 D3 -3.12852 0.00009 0.00057 -0.00558 -0.00502 -3.13354 D4 1.07700 -0.00022 -0.00066 -0.00590 -0.00656 1.07044 D5 -3.10126 0.00005 -0.00048 -0.00473 -0.00520 -3.10646 D6 -1.02592 0.00013 0.00078 -0.00557 -0.00479 -1.03071 D7 -3.11394 -0.00022 -0.00048 -0.00614 -0.00662 -3.12056 D8 -1.00901 0.00005 -0.00030 -0.00496 -0.00526 -1.01427 D9 1.06633 0.00012 0.00096 -0.00581 -0.00485 1.06148 D10 1.02748 -0.00014 -0.00016 -0.00853 -0.00868 1.01880 D11 -1.07681 -0.00013 -0.00069 -0.00894 -0.00963 -1.08644 D12 3.12468 -0.00002 0.00153 -0.01079 -0.00926 3.11542 D13 3.11445 -0.00005 0.00019 -0.00826 -0.00807 3.10638 D14 1.01016 -0.00004 -0.00034 -0.00868 -0.00901 1.00115 D15 -1.07153 0.00007 0.00188 -0.01052 -0.00864 -1.08018 D16 -1.07510 -0.00007 -0.00039 -0.00769 -0.00807 -1.08318 D17 3.10380 -0.00006 -0.00092 -0.00810 -0.00902 3.09478 D18 1.02210 0.00005 0.00130 -0.00995 -0.00865 1.01345 D19 1.04551 0.00003 -0.00421 -0.00092 -0.00513 1.04039 D20 -3.13537 0.00011 -0.00385 -0.00052 -0.00437 -3.13974 D21 -1.03891 -0.00027 -0.00732 0.00157 -0.00574 -1.04466 D22 -3.13348 0.00004 -0.00399 -0.00107 -0.00506 -3.13854 D23 -1.03117 0.00012 -0.00363 -0.00068 -0.00431 -1.03548 D24 1.06528 -0.00025 -0.00710 0.00142 -0.00568 1.05960 D25 -1.04373 0.00002 -0.00424 -0.00095 -0.00519 -1.04892 D26 1.05857 0.00010 -0.00388 -0.00056 -0.00444 1.05413 D27 -3.12816 -0.00028 -0.00734 0.00154 -0.00581 -3.13397 D28 0.78537 0.00024 0.00601 -0.01109 -0.00507 0.78031 D29 -1.42084 -0.00044 0.00266 -0.00947 -0.00681 -1.42765 D30 2.83382 -0.00053 -0.00111 -0.00681 -0.00793 2.82590 D31 3.12443 -0.00003 0.02477 0.01080 0.03555 -3.12320 D32 1.02521 0.00005 0.02455 0.01182 0.03636 1.06157 D33 -1.07019 -0.00005 0.02652 0.00961 0.03613 -1.03406 D34 -1.11720 0.00010 0.02573 0.01034 0.03607 -1.08114 D35 3.06676 0.00018 0.02551 0.01136 0.03687 3.10363 D36 0.97136 0.00009 0.02748 0.00915 0.03664 1.00800 D37 0.99302 0.00057 0.03104 0.00732 0.03837 1.03139 D38 -1.10621 0.00065 0.03082 0.00834 0.03918 -1.06703 D39 3.08159 0.00056 0.03279 0.00614 0.03894 3.12053 Item Value Threshold Converged? Maximum Force 0.001176 0.000015 NO RMS Force 0.000266 0.000010 NO Maximum Displacement 0.080930 0.000060 NO RMS Displacement 0.017937 0.000040 NO Predicted change in Energy=-5.149624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412439 -0.874310 -1.231323 2 1 0 1.321204 -1.475404 -1.208849 3 1 0 -0.471226 -1.508766 -1.227359 4 1 0 0.409781 -0.231228 -2.112021 5 6 0 0.420353 -0.874396 1.238705 6 1 0 1.321541 -1.486132 1.204405 7 1 0 0.438011 -0.232168 2.119993 8 1 0 -0.470668 -1.498185 1.243926 9 6 0 1.575966 0.922145 -0.000456 10 1 0 1.540084 1.546623 -0.893662 11 1 0 1.550248 1.543550 0.895367 12 1 0 2.484707 0.320560 -0.006792 13 6 0 -0.881378 0.840419 0.002411 14 1 0 -0.843553 1.464859 0.902970 15 1 0 -0.824135 1.473755 -0.892253 16 8 0 -1.945639 -0.047757 -0.020835 17 1 0 -2.761433 0.390879 0.257472 18 7 0 0.387150 -0.002718 0.004572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089804 0.000000 3 H 1.087848 1.792837 0.000000 4 H 1.090500 1.787284 1.786310 0.000000 5 C 2.470040 2.676428 2.697927 3.411911 0.000000 6 H 2.670873 2.413278 3.021259 3.661252 1.089742 7 H 3.412377 3.661538 3.696104 4.232108 1.090613 8 H 2.701102 3.037668 2.471308 3.693609 1.087685 9 C 2.469024 2.696917 3.406702 2.673754 2.469518 10 H 2.691935 3.046292 3.673163 2.433667 3.414984 11 H 3.415182 3.687041 4.231898 3.673538 2.690912 12 H 2.687283 2.454418 3.684259 3.006954 2.690863 13 C 2.477167 3.417829 2.683138 2.699322 2.482643 14 H 3.406528 4.217950 3.676870 3.679365 2.679979 15 H 2.675349 3.660636 3.021965 2.432560 3.406397 16 O 2.776509 3.757901 2.400863 3.155111 2.804940 17 H 3.727020 4.722397 3.325421 4.007257 3.561952 18 N 1.512530 2.124536 2.126651 2.129012 1.511294 6 7 8 9 10 6 H 0.000000 7 H 1.786436 0.000000 8 H 1.792684 1.787733 0.000000 9 C 2.704851 2.669023 3.405172 0.000000 10 H 3.694218 3.668893 4.228860 1.090448 0.000000 11 H 3.053978 2.426923 3.668480 1.090552 1.789060 12 H 2.466595 3.002947 3.688682 1.089842 1.783839 13 C 3.422058 2.715766 2.679387 2.458704 2.676780 14 H 3.672443 2.450194 3.005815 2.639088 2.986017 15 H 4.214360 3.684673 3.677041 2.619171 2.365341 16 O 3.774201 3.209195 2.424645 3.652783 3.931175 17 H 4.592442 3.754146 3.128780 4.377419 4.600424 18 N 2.124430 2.128437 2.123269 1.506214 2.129915 11 12 13 14 15 11 H 0.000000 12 H 1.784043 0.000000 13 C 2.684133 3.406005 0.000000 14 H 2.395106 3.635162 1.096523 0.000000 15 H 2.972903 3.614185 1.097641 1.795351 0.000000 16 O 3.948786 4.445652 1.386379 2.087107 2.081380 17 H 4.508454 5.253263 1.949807 2.290931 2.499523 18 N 2.130084 2.122354 1.523171 2.115545 2.109853 16 17 18 16 O 0.000000 17 H 0.967148 0.000000 18 N 2.333362 3.183151 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 -0.421528 1.052703 -1.083658 2 1 0 -1.330257 1.642000 -0.962772 3 1 0 0.461984 1.680243 -0.988716 4 1 0 -0.425094 0.552323 -2.052574 5 6 0 -0.411536 0.673902 1.357143 6 1 0 -1.313102 1.282435 1.423508 7 1 0 -0.422644 -0.095928 2.129590 8 1 0 0.479342 1.290720 1.451640 9 6 0 -1.575652 -0.912875 -0.134666 10 1 0 -1.546089 -1.392905 -1.113325 11 1 0 -1.543285 -1.664299 0.655028 12 1 0 -2.484566 -0.318673 -0.042173 13 6 0 0.881628 -0.829215 -0.136805 14 1 0 0.850488 -1.584451 0.657557 15 1 0 0.818059 -1.317902 -1.117600 16 8 0 1.945470 0.053462 -0.031117 17 1 0 2.763370 -0.421563 0.170792 18 7 0 -0.387062 0.001888 0.003700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728169 2.7288967 2.7198787 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 285.8852563110 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.015132 -0.007283 -0.000387 Ang= -1.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.393299572 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000001447 0.000004617 -0.000041215 2 1 -0.000013916 -0.000026248 -0.000010251 3 1 -0.000038082 0.000008529 0.000021518 4 1 -0.000002512 -0.000011304 0.000002673 5 6 -0.000110497 0.000171491 -0.000129628 6 1 0.000010014 -0.000015308 0.000019081 7 1 -0.000000020 -0.000006792 0.000008889 8 1 -0.000020556 -0.000037127 0.000019603 9 6 -0.000163195 0.000056761 -0.000025597 10 1 -0.000001433 0.000004548 -0.000008521 11 1 -0.000012080 -0.000007377 -0.000006051 12 1 -0.000022290 -0.000034684 0.000003379 13 6 -0.000458823 0.000269814 -0.000133487 14 1 0.000022418 -0.000029818 0.000069791 15 1 0.000181626 -0.000004899 -0.000020359 16 8 0.000417271 -0.000037534 -0.000325380 17 1 0.000112726 -0.000052927 0.000324007 18 7 0.000100794 -0.000251745 0.000231548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458823 RMS 0.000133935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678710 RMS 0.000111235 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.18D-05 DEPred=-5.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.5227D-01 3.5232D-01 Trust test= 1.01D+00 RLast= 1.17D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00224 0.00230 0.00286 0.00598 0.01402 Eigenvalues --- 0.04550 0.04733 0.04902 0.05801 0.05868 Eigenvalues --- 0.05878 0.05881 0.05892 0.05907 0.06240 Eigenvalues --- 0.06475 0.10697 0.13477 0.14474 0.14639 Eigenvalues --- 0.15924 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16217 Eigenvalues --- 0.24534 0.29956 0.31055 0.31159 0.31804 Eigenvalues --- 0.33867 0.33960 0.34751 0.34753 0.34757 Eigenvalues --- 0.34765 0.34833 0.34837 0.34839 0.35075 Eigenvalues --- 0.35193 0.47666 0.53839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.92769551D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69302 0.10390 0.20308 Iteration 1 RMS(Cart)= 0.00247262 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 0.00000 -0.00001 0.00003 0.00002 2.05945 R2 2.05574 0.00003 -0.00004 0.00010 0.00006 2.05580 R3 2.06075 -0.00001 0.00001 -0.00003 -0.00002 2.06072 R4 2.85827 0.00004 -0.00014 0.00036 0.00022 2.85848 R5 2.05931 0.00002 0.00002 0.00000 0.00002 2.05934 R6 2.06096 0.00000 -0.00004 0.00007 0.00003 2.06099 R7 2.05543 0.00004 -0.00004 0.00019 0.00015 2.05558 R8 2.85593 -0.00013 0.00047 -0.00117 -0.00070 2.85523 R9 2.06065 0.00001 0.00002 -0.00002 0.00000 2.06065 R10 2.06084 -0.00001 -0.00004 0.00005 0.00001 2.06086 R11 2.05950 0.00000 -0.00001 0.00001 0.00000 2.05951 R12 2.84633 -0.00014 0.00001 -0.00040 -0.00039 2.84594 R13 2.07213 0.00004 0.00044 -0.00065 -0.00020 2.07193 R14 2.07424 0.00002 -0.00004 0.00012 0.00009 2.07433 R15 2.61988 -0.00035 0.00017 -0.00091 -0.00074 2.61914 R16 2.87838 -0.00015 -0.00088 0.00102 0.00014 2.87851 R17 1.82765 -0.00003 0.00014 -0.00027 -0.00013 1.82751 A1 1.93436 0.00000 0.00010 -0.00017 -0.00007 1.93429 A2 1.92192 -0.00001 -0.00012 0.00029 0.00017 1.92208 A3 1.89118 0.00004 0.00009 0.00008 0.00017 1.89134 A4 1.92292 0.00001 0.00021 -0.00042 -0.00021 1.92271 A5 1.89602 -0.00006 -0.00028 0.00014 -0.00014 1.89588 A6 1.89657 0.00002 -0.00001 0.00010 0.00009 1.89666 A7 1.92049 -0.00002 0.00019 -0.00042 -0.00023 1.92026 A8 1.93442 -0.00002 0.00015 -0.00038 -0.00024 1.93418 A9 1.89256 0.00002 -0.00034 0.00073 0.00040 1.89296 A10 1.92528 -0.00002 -0.00034 0.00050 0.00016 1.92543 A11 1.89714 0.00001 -0.00016 0.00030 0.00014 1.89729 A12 1.89305 0.00003 0.00050 -0.00072 -0.00022 1.89283 A13 1.92385 0.00001 0.00005 -0.00001 0.00004 1.92389 A14 1.91643 0.00002 0.00004 0.00005 0.00009 1.91652 A15 1.90541 0.00001 0.00000 0.00009 0.00009 1.90550 A16 1.91662 0.00003 0.00001 0.00008 0.00010 1.91671 A17 1.90554 -0.00001 0.00000 -0.00004 -0.00005 1.90549 A18 1.89568 -0.00006 -0.00011 -0.00017 -0.00027 1.89540 A19 1.91668 -0.00001 -0.00003 0.00087 0.00084 1.91752 A20 1.98786 0.00020 -0.00038 0.00069 0.00031 1.98818 A21 1.86015 0.00002 -0.00054 -0.00007 -0.00060 1.85955 A22 1.97797 0.00029 0.00125 0.00004 0.00128 1.97925 A23 1.85159 0.00013 0.00103 -0.00114 -0.00010 1.85148 A24 1.85951 -0.00068 -0.00139 -0.00061 -0.00200 1.85751 A25 1.93065 -0.00009 -0.00045 0.00023 -0.00023 1.93043 A26 1.91189 0.00000 0.00007 0.00012 0.00019 1.91208 A27 1.91549 0.00002 0.00007 0.00048 0.00055 1.91605 A28 1.90895 0.00001 0.00085 -0.00152 -0.00068 1.90827 A29 1.91723 0.00006 -0.00035 0.00123 0.00088 1.91811 A30 1.91636 -0.00006 -0.00045 -0.00021 -0.00066 1.91570 A31 1.89381 -0.00003 -0.00018 -0.00012 -0.00030 1.89351 D1 -1.03239 -0.00003 0.00176 -0.00163 0.00013 -1.03227 D2 1.07390 0.00005 0.00141 0.00027 0.00168 1.07557 D3 -3.13354 0.00003 0.00175 -0.00052 0.00123 -3.13230 D4 1.07044 -0.00004 0.00177 -0.00171 0.00006 1.07049 D5 -3.10646 0.00005 0.00142 0.00019 0.00161 -3.10485 D6 -1.03071 0.00002 0.00176 -0.00059 0.00117 -1.02954 D7 -3.12056 -0.00006 0.00185 -0.00208 -0.00022 -3.12078 D8 -1.01427 0.00003 0.00150 -0.00018 0.00133 -1.01294 D9 1.06148 0.00001 0.00185 -0.00096 0.00088 1.06237 D10 1.01880 0.00003 0.00261 -0.00352 -0.00091 1.01789 D11 -1.08644 -0.00003 0.00270 -0.00496 -0.00226 -1.08870 D12 3.11542 0.00001 0.00341 -0.00544 -0.00203 3.11339 D13 3.10638 0.00003 0.00255 -0.00342 -0.00087 3.10551 D14 1.00115 -0.00003 0.00264 -0.00487 -0.00223 0.99892 D15 -1.08018 0.00001 0.00335 -0.00535 -0.00200 -1.08217 D16 -1.08318 0.00003 0.00234 -0.00306 -0.00073 -1.08390 D17 3.09478 -0.00003 0.00243 -0.00451 -0.00208 3.09270 D18 1.01345 0.00001 0.00314 -0.00499 -0.00185 1.01160 D19 1.04039 -0.00002 0.00001 -0.00145 -0.00144 1.03895 D20 -3.13974 0.00003 -0.00009 -0.00022 -0.00030 -3.14005 D21 -1.04466 -0.00003 -0.00096 0.00019 -0.00077 -1.04542 D22 -3.13854 -0.00001 0.00007 -0.00144 -0.00137 -3.13991 D23 -1.03548 0.00004 -0.00003 -0.00020 -0.00023 -1.03571 D24 1.05960 -0.00002 -0.00089 0.00020 -0.00069 1.05891 D25 -1.04892 -0.00002 0.00002 -0.00146 -0.00144 -1.05036 D26 1.05413 0.00003 -0.00008 -0.00023 -0.00030 1.05383 D27 -3.13397 -0.00002 -0.00095 0.00018 -0.00076 -3.13473 D28 0.78031 0.00004 0.00379 -0.01300 -0.00921 0.77110 D29 -1.42765 -0.00037 0.00308 -0.01484 -0.01176 -1.43941 D30 2.82590 -0.00026 0.00202 -0.01309 -0.01107 2.81482 D31 -3.12320 -0.00010 -0.00171 -0.00219 -0.00391 -3.12711 D32 1.06157 -0.00007 -0.00204 -0.00127 -0.00332 1.05825 D33 -1.03406 -0.00008 -0.00124 -0.00258 -0.00381 -1.03787 D34 -1.08114 -0.00003 -0.00151 -0.00177 -0.00329 -1.08443 D35 3.10363 -0.00001 -0.00184 -0.00085 -0.00269 3.10094 D36 1.00800 -0.00002 -0.00104 -0.00215 -0.00319 1.00481 D37 1.03139 0.00003 -0.00025 -0.00264 -0.00288 1.02850 D38 -1.06703 0.00005 -0.00057 -0.00172 -0.00229 -1.06932 D39 3.12053 0.00004 0.00023 -0.00302 -0.00279 3.11774 Item Value Threshold Converged? Maximum Force 0.000679 0.000015 NO RMS Force 0.000111 0.000010 NO Maximum Displacement 0.010687 0.000060 NO RMS Displacement 0.002478 0.000040 NO Predicted change in Energy=-6.059789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412021 -0.874209 -1.231408 2 1 0 1.319864 -1.476703 -1.208697 3 1 0 -0.472604 -1.507383 -1.227483 4 1 0 0.410237 -0.231346 -2.112252 5 6 0 0.419264 -0.873429 1.238576 6 1 0 1.319060 -1.487252 1.204641 7 1 0 0.438457 -0.231045 2.119739 8 1 0 -0.473104 -1.495428 1.243943 9 6 0 1.576061 0.922626 -0.000765 10 1 0 1.540707 1.546233 -0.894600 11 1 0 1.549654 1.544862 0.894469 12 1 0 2.484759 0.320960 -0.005915 13 6 0 -0.880915 0.840979 0.001727 14 1 0 -0.844502 1.462591 0.904168 15 1 0 -0.821776 1.476299 -0.891464 16 8 0 -1.943144 -0.048919 -0.025037 17 1 0 -2.758168 0.385224 0.262182 18 7 0 0.387582 -0.002335 0.004445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089813 0.000000 3 H 1.087882 1.792829 0.000000 4 H 1.090487 1.787385 1.786195 0.000000 5 C 2.469995 2.676596 2.697920 3.411803 0.000000 6 H 2.670745 2.413362 3.020876 3.661289 1.089754 7 H 3.412410 3.661561 3.696344 4.232085 1.090630 8 H 2.701245 3.038179 2.471455 3.693540 1.087765 9 C 2.469430 2.698428 3.406876 2.673794 2.469810 10 H 2.691823 3.047224 3.672711 2.433193 3.415090 11 H 3.415474 3.688626 4.231832 3.673358 2.691528 12 H 2.688215 2.456676 3.685249 3.007547 2.691020 13 C 2.476727 3.417631 2.681879 2.699234 2.481825 14 H 3.405902 4.217597 3.674641 3.680025 2.676924 15 H 2.676323 3.661622 3.022777 2.433974 3.405653 16 O 2.771866 3.753244 2.394886 3.150897 2.803124 17 H 3.723853 4.718114 3.320371 4.007104 3.554381 18 N 1.512644 2.124764 2.126672 2.129170 1.510923 6 7 8 9 10 6 H 0.000000 7 H 1.786315 0.000000 8 H 1.792613 1.787911 0.000000 9 C 2.706763 2.668639 3.405196 0.000000 10 H 3.695670 3.668775 4.228535 1.090448 0.000000 11 H 3.056647 2.426909 3.668384 1.090559 1.789092 12 H 2.468588 3.001743 3.689222 1.089844 1.783897 13 C 3.421630 2.715870 2.677351 2.458334 2.676759 14 H 3.670539 2.447856 3.000543 2.639998 2.988609 15 H 4.214198 3.683822 3.675962 2.617158 2.363519 16 O 3.771324 3.210180 2.421511 3.650931 3.929106 17 H 4.584559 3.748161 3.118048 4.375326 4.600697 18 N 2.124406 2.128230 2.122843 1.506009 2.129799 11 12 13 14 15 11 H 0.000000 12 H 1.784110 0.000000 13 C 2.683302 3.405619 0.000000 14 H 2.395589 3.635319 1.096416 0.000000 15 H 2.969501 3.612779 1.097687 1.795828 0.000000 16 O 3.947819 4.443366 1.385989 2.086888 2.081935 17 H 4.505760 5.250170 1.949263 2.288008 2.504188 18 N 2.129876 2.121975 1.523244 2.115075 2.109871 16 17 18 16 O 0.000000 17 H 0.967077 0.000000 18 N 2.331378 3.179996 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 -0.418328 1.074935 -1.061861 2 1 0 -1.325247 1.664512 -0.929236 3 1 0 0.467104 1.697714 -0.953956 4 1 0 -0.422916 0.594460 -2.040781 5 6 0 -0.409980 0.646094 1.370607 6 1 0 -1.309196 1.256645 1.449356 7 1 0 -0.424423 -0.139281 2.127212 8 1 0 0.483189 1.257616 1.477946 9 6 0 -1.576846 -0.907816 -0.153777 10 1 0 -1.547923 -1.367082 -1.142369 11 1 0 -1.545575 -1.675793 0.619885 12 1 0 -2.484797 -0.314226 -0.048728 13 6 0 0.880198 -0.828207 -0.152985 14 1 0 0.848697 -1.596809 0.628287 15 1 0 0.814619 -1.299104 -1.142365 16 8 0 1.943361 0.052703 -0.031954 17 1 0 2.759632 -0.424771 0.170427 18 7 0 -0.387190 0.002066 0.004007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728691 2.7316870 2.7227801 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 285.9529127800 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010143 0.000080 0.000727 Ang= -1.17 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) = -289.393307253 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 0.000048453 -0.000029728 -0.000015346 2 1 0.000003469 0.000005905 -0.000004184 3 1 0.000016122 0.000018068 0.000028882 4 1 0.000014482 0.000008542 0.000006944 5 6 -0.000031832 0.000039770 -0.000036910 6 1 0.000021404 -0.000002689 0.000006202 7 1 -0.000007789 -0.000005739 0.000005912 8 1 0.000041758 -0.000010418 0.000032125 9 6 -0.000036606 -0.000061830 -0.000000771 10 1 0.000001709 -0.000002568 -0.000004773 11 1 0.000002910 -0.000008111 -0.000005417 12 1 0.000017799 0.000007873 0.000005293 13 6 -0.000088700 -0.000023921 -0.000040998 14 1 -0.000057802 0.000093127 0.000037951 15 1 0.000045257 -0.000042522 0.000008668 16 8 -0.000120885 0.000186299 -0.000378350 17 1 0.000003718 -0.000090812 0.000322907 18 7 0.000126533 -0.000081249 0.000031866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378350 RMS 0.000083288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249490 RMS 0.000054811 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= -7.68D-06 DEPred=-6.06D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 4.2426D-01 6.6672D-02 Trust test= 1.27D+00 RLast= 2.22D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00201 0.00235 0.00278 0.00355 0.00602 Eigenvalues --- 0.04719 0.04893 0.04992 0.05801 0.05866 Eigenvalues --- 0.05877 0.05879 0.05884 0.05912 0.06128 Eigenvalues --- 0.06627 0.11235 0.13463 0.14476 0.14569 Eigenvalues --- 0.15920 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16329 Eigenvalues --- 0.27905 0.30109 0.31134 0.31680 0.33684 Eigenvalues --- 0.33942 0.34748 0.34752 0.34757 0.34765 Eigenvalues --- 0.34826 0.34836 0.34837 0.34928 0.35168 Eigenvalues --- 0.40049 0.53073 0.56272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.12623804D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14932 -1.02120 -0.09698 -0.03115 Iteration 1 RMS(Cart)= 0.00961145 RMS(Int)= 0.00029621 Iteration 2 RMS(Cart)= 0.00030170 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00000 0.00002 0.00005 0.00007 2.05952 R2 2.05580 -0.00002 0.00006 -0.00002 0.00004 2.05584 R3 2.06072 0.00000 -0.00003 -0.00006 -0.00009 2.06063 R4 2.85848 -0.00001 0.00031 0.00058 0.00088 2.85936 R5 2.05934 0.00002 0.00002 0.00012 0.00014 2.05947 R6 2.06099 0.00000 0.00004 0.00013 0.00017 2.06117 R7 2.05558 -0.00003 0.00021 0.00020 0.00041 2.05599 R8 2.85523 -0.00001 -0.00094 -0.00216 -0.00310 2.85213 R9 2.06065 0.00000 -0.00001 -0.00004 -0.00005 2.06060 R10 2.06086 -0.00001 0.00003 0.00006 0.00009 2.06095 R11 2.05951 0.00001 0.00000 0.00008 0.00009 2.05959 R12 2.84594 -0.00005 -0.00046 -0.00102 -0.00149 2.84446 R13 2.07193 0.00008 -0.00033 -0.00066 -0.00100 2.07093 R14 2.07433 -0.00003 0.00012 0.00003 0.00014 2.07447 R15 2.61914 0.00003 -0.00092 -0.00141 -0.00233 2.61681 R16 2.87851 0.00025 0.00030 0.00386 0.00416 2.88268 R17 1.82751 0.00005 -0.00019 -0.00027 -0.00046 1.82705 A1 1.93429 0.00001 -0.00009 -0.00011 -0.00020 1.93409 A2 1.92208 0.00000 0.00022 0.00043 0.00065 1.92274 A3 1.89134 0.00001 0.00014 0.00002 0.00016 1.89150 A4 1.92271 0.00003 -0.00030 -0.00030 -0.00060 1.92211 A5 1.89588 -0.00004 -0.00006 -0.00008 -0.00014 1.89574 A6 1.89666 -0.00001 0.00011 0.00004 0.00014 1.89680 A7 1.92026 -0.00001 -0.00030 -0.00104 -0.00134 1.91892 A8 1.93418 -0.00002 -0.00033 -0.00098 -0.00131 1.93287 A9 1.89296 -0.00001 0.00058 0.00120 0.00178 1.89474 A10 1.92543 -0.00003 0.00026 0.00072 0.00099 1.92642 A11 1.89729 0.00000 0.00022 0.00055 0.00076 1.89805 A12 1.89283 0.00007 -0.00041 -0.00040 -0.00081 1.89202 A13 1.92389 0.00000 0.00004 -0.00001 0.00003 1.92392 A14 1.91652 -0.00001 0.00011 0.00000 0.00010 1.91662 A15 1.90550 0.00000 0.00011 0.00010 0.00022 1.90572 A16 1.91671 -0.00001 0.00011 -0.00006 0.00005 1.91676 A17 1.90549 0.00000 -0.00006 -0.00015 -0.00021 1.90529 A18 1.89540 0.00002 -0.00032 0.00012 -0.00020 1.89521 A19 1.91752 0.00001 0.00102 0.00084 0.00185 1.91937 A20 1.98818 -0.00006 0.00031 -0.00012 0.00019 1.98836 A21 1.85955 -0.00007 -0.00069 -0.00112 -0.00181 1.85773 A22 1.97925 -0.00004 0.00147 0.00011 0.00158 1.98083 A23 1.85148 0.00000 -0.00023 -0.00139 -0.00162 1.84986 A24 1.85751 0.00018 -0.00220 0.00149 -0.00071 1.85680 A25 1.93043 0.00006 -0.00021 0.00137 0.00116 1.93159 A26 1.91208 0.00000 0.00020 0.00042 0.00062 1.91270 A27 1.91605 -0.00003 0.00065 -0.00009 0.00055 1.91660 A28 1.90827 0.00005 -0.00088 -0.00083 -0.00170 1.90657 A29 1.91811 -0.00001 0.00114 0.00111 0.00226 1.92037 A30 1.91570 -0.00001 -0.00082 -0.00015 -0.00097 1.91473 A31 1.89351 -0.00001 -0.00031 -0.00048 -0.00080 1.89272 D1 -1.03227 0.00002 -0.00068 -0.00409 -0.00476 -1.03703 D2 1.07557 -0.00001 0.00127 -0.00250 -0.00123 1.07434 D3 -3.13230 -0.00001 0.00074 -0.00365 -0.00291 -3.13521 D4 1.07049 0.00001 -0.00074 -0.00426 -0.00499 1.06550 D5 -3.10485 -0.00001 0.00121 -0.00267 -0.00147 -3.10632 D6 -1.02954 -0.00001 0.00068 -0.00382 -0.00314 -1.03268 D7 -3.12078 0.00002 -0.00108 -0.00464 -0.00572 -3.12650 D8 -1.01294 -0.00001 0.00087 -0.00306 -0.00219 -1.01514 D9 1.06237 -0.00001 0.00034 -0.00420 -0.00386 1.05850 D10 1.01789 -0.00002 -0.00215 -0.00199 -0.00414 1.01375 D11 -1.08870 0.00002 -0.00380 -0.00284 -0.00664 -1.09534 D12 3.11339 0.00004 -0.00361 -0.00284 -0.00645 3.10695 D13 3.10551 -0.00003 -0.00205 -0.00223 -0.00428 3.10123 D14 0.99892 0.00001 -0.00370 -0.00308 -0.00678 0.99214 D15 -1.08217 0.00003 -0.00351 -0.00308 -0.00659 -1.08876 D16 -1.08390 -0.00002 -0.00185 -0.00128 -0.00312 -1.08703 D17 3.09270 0.00001 -0.00349 -0.00213 -0.00562 3.08707 D18 1.01160 0.00003 -0.00331 -0.00213 -0.00543 1.00617 D19 1.03895 0.00002 -0.00207 -0.00366 -0.00573 1.03321 D20 -3.14005 0.00000 -0.00069 -0.00249 -0.00318 3.13996 D21 -1.04542 -0.00002 -0.00120 -0.00231 -0.00351 -1.04893 D22 -3.13991 0.00002 -0.00199 -0.00370 -0.00569 3.13759 D23 -1.03571 0.00000 -0.00061 -0.00253 -0.00314 -1.03885 D24 1.05891 -0.00002 -0.00112 -0.00235 -0.00347 1.05545 D25 -1.05036 0.00002 -0.00208 -0.00379 -0.00587 -1.05623 D26 1.05383 0.00000 -0.00070 -0.00262 -0.00332 1.05051 D27 -3.13473 -0.00002 -0.00120 -0.00244 -0.00364 -3.13838 D28 0.77110 -0.00022 -0.01157 -0.04627 -0.05784 0.71326 D29 -1.43941 -0.00013 -0.01454 -0.04744 -0.06199 -1.50140 D30 2.81482 -0.00022 -0.01368 -0.04674 -0.06042 2.75440 D31 -3.12711 0.00001 -0.00135 -0.00407 -0.00542 -3.13253 D32 1.05825 -0.00002 -0.00055 -0.00398 -0.00453 1.05372 D33 -1.03787 0.00000 -0.00127 -0.00495 -0.00622 -1.04409 D34 -1.08443 -0.00002 -0.00062 -0.00431 -0.00493 -1.08936 D35 3.10094 -0.00005 0.00018 -0.00422 -0.00404 3.09690 D36 1.00481 -0.00003 -0.00054 -0.00519 -0.00573 0.99908 D37 1.02850 0.00002 -0.00017 -0.00413 -0.00430 1.02421 D38 -1.06932 -0.00001 0.00063 -0.00404 -0.00341 -1.07273 D39 3.11774 0.00001 -0.00008 -0.00501 -0.00510 3.11264 Item Value Threshold Converged? Maximum Force 0.000249 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.065382 0.000060 NO RMS Displacement 0.009639 0.000040 NO Predicted change in Energy=-1.702514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413942 -0.874148 -1.232817 2 1 0 1.322421 -1.475760 -1.210310 3 1 0 -0.469946 -1.508388 -1.228512 4 1 0 0.410391 -0.231510 -2.113762 5 6 0 0.414600 -0.871444 1.236756 6 1 0 1.310146 -1.491703 1.205177 7 1 0 0.437690 -0.229209 2.118047 8 1 0 -0.481535 -1.488395 1.241005 9 6 0 1.576233 0.922924 -0.000431 10 1 0 1.544896 1.542790 -0.896981 11 1 0 1.545405 1.548858 0.892135 12 1 0 2.485074 0.321370 0.001226 13 6 0 -0.881254 0.843143 -0.003618 14 1 0 -0.848088 1.460304 0.901359 15 1 0 -0.815325 1.480668 -0.894852 16 8 0 -1.942137 -0.046166 -0.038300 17 1 0 -2.747745 0.370350 0.296781 18 7 0 0.388684 -0.001958 0.003366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089852 0.000000 3 H 1.087904 1.792756 0.000000 4 H 1.090440 1.787787 1.785799 0.000000 5 C 2.469575 2.679080 2.695489 3.411085 0.000000 6 H 2.669902 2.415572 3.015269 3.662377 1.089827 7 H 3.412448 3.662595 3.695884 4.231898 1.090722 8 H 2.701662 3.043577 2.469625 3.691850 1.087981 9 C 2.469649 2.698502 3.406803 2.675458 2.469773 10 H 2.689505 3.042913 3.671402 2.432242 3.414517 11 H 3.415640 3.690300 4.231494 3.673335 2.693575 12 H 2.691044 2.459524 3.686789 3.013829 2.690019 13 C 2.477408 3.419006 2.683139 2.697394 2.481446 14 H 3.405451 4.217905 3.673210 3.679261 2.672811 15 H 2.677775 3.661959 3.027387 2.433039 3.404247 16 O 2.768309 3.751625 2.392080 3.142655 2.803758 17 H 3.726219 4.716535 3.323334 4.018305 3.525057 18 N 1.513110 2.125316 2.126993 2.129647 1.509281 6 7 8 9 10 6 H 0.000000 7 H 1.785610 0.000000 8 H 1.792042 1.788778 0.000000 9 C 2.711958 2.666766 3.404413 0.000000 10 H 3.698963 3.668280 4.226759 1.090421 0.000000 11 H 3.065674 2.427224 3.668120 1.090605 1.789126 12 H 2.473295 2.995972 3.689589 1.089890 1.783978 13 C 3.422708 2.718642 2.673000 2.458784 2.678396 14 H 3.669417 2.447040 2.990743 2.641843 2.994528 15 H 4.214587 3.683922 3.672688 2.613545 2.361039 16 O 3.770035 3.216662 2.418679 3.649589 3.927023 17 H 4.556195 3.717993 3.079318 4.369263 4.607217 18 N 2.124332 2.127421 2.120973 1.505222 2.129248 11 12 13 14 15 11 H 0.000000 12 H 1.784215 0.000000 13 C 2.681246 3.406528 0.000000 14 H 2.395148 3.635571 1.095888 0.000000 15 H 2.961591 3.611034 1.097763 1.796625 0.000000 16 O 3.946233 4.442617 1.384755 2.085510 2.081972 17 H 4.491599 5.241388 1.948734 2.272050 2.527260 18 N 2.129072 2.121178 1.525446 2.115232 2.110595 16 17 18 16 O 0.000000 17 H 0.966835 0.000000 18 N 2.331612 3.172049 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 -0.418010 1.143714 -0.987371 2 1 0 -1.325170 1.723335 -0.817436 3 1 0 0.467144 1.758040 -0.836895 4 1 0 -0.420138 0.729300 -1.995992 5 6 0 -0.406327 0.553103 1.410512 6 1 0 -1.300788 1.163702 1.532288 7 1 0 -0.426284 -0.280475 2.113665 8 1 0 0.491039 1.150640 1.556751 9 6 0 -1.577687 -0.894244 -0.212104 10 1 0 -1.552062 -1.282847 -1.230607 11 1 0 -1.543638 -1.714714 0.505593 12 1 0 -2.485314 -0.309716 -0.062431 13 6 0 0.879906 -0.817807 -0.209297 14 1 0 0.850041 -1.632663 0.522883 15 1 0 0.808259 -1.224754 -1.226324 16 8 0 1.942365 0.053404 -0.036903 17 1 0 2.748810 -0.431507 0.185080 18 7 0 -0.388302 0.002262 0.005457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5724050 2.7335153 2.7247851 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0038268605 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999449 -0.033191 -0.000504 0.000489 Ang= -3.80 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) = -289.393336392 A.U. after 11 cycles NFock= 11 Conv=0.35D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077253 0.000011214 0.000219955 2 1 0.000009282 0.000045699 -0.000011740 3 1 0.000028944 0.000003710 0.000046109 4 1 0.000087021 0.000043013 0.000009036 5 6 0.000088589 -0.000389580 0.000368430 6 1 0.000051399 0.000050733 -0.000091135 7 1 -0.000087955 -0.000016147 -0.000020553 8 1 0.000157998 0.000071373 0.000128240 9 6 0.000260988 -0.000166134 0.000097838 10 1 0.000014418 0.000016823 -0.000003993 11 1 0.000066656 0.000002991 -0.000015136 12 1 0.000069070 0.000088734 0.000001094 13 6 0.000890307 -0.000603940 0.000189020 14 1 -0.000146668 0.000428091 0.000040295 15 1 -0.000191090 -0.000172431 0.000081147 16 8 -0.000929962 0.000289812 -0.000736753 17 1 -0.000124025 -0.000110855 0.000399783 18 7 -0.000322226 0.000406895 -0.000701637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929962 RMS 0.000287690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212394 RMS 0.000212780 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= -2.91D-05 DEPred=-1.70D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 4.2426D-01 3.2450D-01 Trust test= 1.71D+00 RLast= 1.08D-01 DXMaxT set to 3.24D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00019 0.00234 0.00253 0.00291 0.00594 Eigenvalues --- 0.04751 0.04903 0.05339 0.05801 0.05875 Eigenvalues --- 0.05881 0.05884 0.05900 0.05949 0.06564 Eigenvalues --- 0.06881 0.11795 0.13532 0.14483 0.14855 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16066 0.16133 0.16900 Eigenvalues --- 0.28721 0.30687 0.31214 0.31690 0.33707 Eigenvalues --- 0.33995 0.34746 0.34753 0.34759 0.34766 Eigenvalues --- 0.34833 0.34836 0.34839 0.35000 0.35199 Eigenvalues --- 0.42286 0.53644 1.03787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.02223592D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.66819 0.00000 -2.12325 -0.67598 -0.86895 Iteration 1 RMS(Cart)= 0.04261574 RMS(Int)= 0.07817378 Iteration 2 RMS(Cart)= 0.03330081 RMS(Int)= 0.04108720 Iteration 3 RMS(Cart)= 0.03337139 RMS(Int)= 0.00502921 Iteration 4 RMS(Cart)= 0.00495931 RMS(Int)= 0.00009825 Iteration 5 RMS(Cart)= 0.00006787 RMS(Int)= 0.00006209 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00002 0.00038 0.00030 0.00069 2.06021 R2 2.05584 -0.00002 0.00052 0.00045 0.00097 2.05681 R3 2.06063 0.00002 -0.00045 -0.00039 -0.00083 2.05980 R4 2.85936 -0.00027 0.00473 0.00312 0.00785 2.86721 R5 2.05947 0.00002 0.00050 0.00070 0.00120 2.06067 R6 2.06117 -0.00003 0.00092 0.00082 0.00174 2.06290 R7 2.05599 -0.00017 0.00233 0.00148 0.00381 2.05980 R8 2.85213 0.00048 -0.01615 -0.01445 -0.03059 2.82154 R9 2.06060 0.00001 -0.00030 -0.00023 -0.00052 2.06007 R10 2.06095 -0.00001 0.00056 0.00053 0.00109 2.06204 R11 2.05959 0.00001 0.00036 0.00046 0.00082 2.06041 R12 2.84446 0.00029 -0.00697 -0.00576 -0.01273 2.83173 R13 2.07093 0.00027 -0.00639 -0.00503 -0.01142 2.05951 R14 2.07447 -0.00018 0.00103 -0.00015 0.00087 2.07534 R15 2.61681 0.00070 -0.01213 -0.01044 -0.02258 2.59423 R16 2.88268 0.00032 0.01957 0.02417 0.04374 2.92641 R17 1.82705 0.00019 -0.00280 -0.00226 -0.00507 1.82199 A1 1.93409 0.00003 -0.00139 -0.00102 -0.00241 1.93168 A2 1.92274 -0.00001 0.00355 0.00291 0.00645 1.92919 A3 1.89150 -0.00002 0.00068 0.00032 0.00100 1.89250 A4 1.92211 0.00007 -0.00396 -0.00255 -0.00651 1.91560 A5 1.89574 -0.00002 0.00031 0.00018 0.00049 1.89623 A6 1.89680 -0.00005 0.00088 0.00020 0.00108 1.89788 A7 1.91892 0.00008 -0.00660 -0.00664 -0.01334 1.90558 A8 1.93287 0.00001 -0.00640 -0.00667 -0.01300 1.91987 A9 1.89474 -0.00019 0.00964 0.00788 0.01751 1.91225 A10 1.92642 -0.00010 0.00575 0.00469 0.01046 1.93688 A11 1.89805 -0.00001 0.00408 0.00421 0.00825 1.90629 A12 1.89202 0.00022 -0.00618 -0.00314 -0.00928 1.88274 A13 1.92392 -0.00003 0.00004 -0.00065 -0.00060 1.92332 A14 1.91662 -0.00007 0.00055 -0.00033 0.00022 1.91684 A15 1.90572 -0.00001 0.00115 0.00113 0.00228 1.90799 A16 1.91676 -0.00010 0.00049 -0.00080 -0.00031 1.91645 A17 1.90529 0.00006 -0.00093 -0.00002 -0.00095 1.90433 A18 1.89521 0.00015 -0.00132 0.00069 -0.00062 1.89459 A19 1.91937 -0.00001 0.01016 0.00664 0.01658 1.93595 A20 1.98836 -0.00028 0.00316 0.00379 0.00689 1.99525 A21 1.85773 -0.00013 -0.00679 -0.00546 -0.01230 1.84543 A22 1.98083 -0.00056 0.00568 -0.00262 0.00299 1.98382 A23 1.84986 -0.00014 -0.01063 -0.01212 -0.02279 1.82707 A24 1.85680 0.00121 -0.00428 0.00819 0.00391 1.86071 A25 1.93159 0.00017 0.00529 0.00810 0.01340 1.94498 A26 1.91270 0.00000 0.00268 0.00206 0.00443 1.91713 A27 1.91660 -0.00004 0.00382 0.00132 0.00485 1.92145 A28 1.90657 0.00004 -0.01228 -0.00997 -0.02224 1.88432 A29 1.92037 -0.00015 0.01324 0.00951 0.02269 1.94306 A30 1.91473 0.00010 -0.00440 -0.00119 -0.00560 1.90913 A31 1.89272 0.00005 -0.00326 -0.00192 -0.00517 1.88754 D1 -1.03703 0.00010 -0.02610 -0.02013 -0.04622 -1.08324 D2 1.07434 -0.00011 -0.00566 -0.00623 -0.01190 1.06243 D3 -3.13521 -0.00005 -0.01478 -0.01380 -0.02858 3.11940 D4 1.06550 0.00011 -0.02719 -0.02107 -0.04825 1.01725 D5 -3.10632 -0.00010 -0.00675 -0.00718 -0.01394 -3.12026 D6 -1.03268 -0.00004 -0.01587 -0.01474 -0.03062 -1.06329 D7 -3.12650 0.00015 -0.03127 -0.02393 -0.05519 3.10149 D8 -1.01514 -0.00006 -0.01083 -0.01003 -0.02088 -1.03601 D9 1.05850 0.00001 -0.01995 -0.01760 -0.03755 1.02095 D10 1.01375 -0.00005 -0.03168 -0.02412 -0.05578 0.95797 D11 -1.09534 0.00009 -0.04643 -0.03307 -0.07958 -1.17492 D12 3.10695 0.00005 -0.04783 -0.03582 -0.08370 3.02324 D13 3.10123 -0.00008 -0.03168 -0.02510 -0.05670 3.04453 D14 0.99214 0.00007 -0.04643 -0.03406 -0.08050 0.91164 D15 -1.08876 0.00003 -0.04783 -0.03681 -0.08462 -1.17339 D16 -1.08703 -0.00008 -0.02599 -0.01884 -0.04477 -1.13179 D17 3.08707 0.00007 -0.04074 -0.02780 -0.06857 3.01850 D18 1.00617 0.00003 -0.04214 -0.03055 -0.07269 0.93348 D19 1.03321 0.00007 -0.02754 -0.02331 -0.05091 0.98230 D20 3.13996 -0.00006 -0.01343 -0.01387 -0.02726 3.11270 D21 -1.04893 0.00002 -0.01292 -0.01084 -0.02374 -1.07267 D22 3.13759 0.00006 -0.02735 -0.02343 -0.05084 3.08675 D23 -1.03885 -0.00007 -0.01325 -0.01399 -0.02719 -1.06604 D24 1.05545 0.00001 -0.01273 -0.01095 -0.02367 1.03177 D25 -1.05623 0.00007 -0.02809 -0.02399 -0.05214 -1.10838 D26 1.05051 -0.00006 -0.01398 -0.01455 -0.02849 1.02202 D27 -3.13838 0.00002 -0.01347 -0.01152 -0.02497 3.11983 D28 0.71326 -0.00062 -0.26334 -0.34267 -0.60595 0.10731 D29 -1.50140 0.00013 -0.28528 -0.35299 -0.63836 -2.13976 D30 2.75440 -0.00015 -0.27275 -0.34196 -0.61469 2.13971 D31 -3.13253 0.00015 -0.01865 -0.02588 -0.04457 3.10609 D32 1.05372 0.00007 -0.01163 -0.02153 -0.03324 1.02048 D33 -1.04409 0.00015 -0.02314 -0.03123 -0.05437 -1.09846 D34 -1.08936 0.00000 -0.01532 -0.02665 -0.04193 -1.13128 D35 3.09690 -0.00008 -0.00830 -0.02229 -0.03061 3.06629 D36 0.99908 0.00000 -0.01981 -0.03200 -0.05173 0.94735 D37 1.02421 -0.00009 -0.01640 -0.03176 -0.04815 0.97605 D38 -1.07273 -0.00018 -0.00938 -0.02741 -0.03683 -1.10956 D39 3.11264 -0.00009 -0.02089 -0.03711 -0.05795 3.05469 Item Value Threshold Converged? Maximum Force 0.001212 0.000015 NO RMS Force 0.000213 0.000010 NO Maximum Displacement 0.492946 0.000060 NO RMS Displacement 0.097744 0.000040 NO Predicted change in Energy=-1.939256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416063 -0.866653 -1.238346 2 1 0 1.327262 -1.465036 -1.223269 3 1 0 -0.464235 -1.506658 -1.227261 4 1 0 0.394297 -0.225406 -2.119497 5 6 0 0.368667 -0.847970 1.224745 6 1 0 1.206942 -1.545004 1.201423 7 1 0 0.454147 -0.213635 2.109049 8 1 0 -0.572860 -1.397158 1.228048 9 6 0 1.580806 0.924852 0.004014 10 1 0 1.584560 1.511831 -0.914602 11 1 0 1.520823 1.583639 0.871817 12 1 0 2.486782 0.320864 0.060647 13 6 0 -0.885800 0.875682 -0.047143 14 1 0 -0.882492 1.459447 0.873166 15 1 0 -0.749935 1.523875 -0.923204 16 8 0 -1.943324 0.007953 -0.162429 17 1 0 -2.574016 0.123383 0.557637 18 7 0 0.395765 0.007718 0.001475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090217 0.000000 3 H 1.088418 1.791985 0.000000 4 H 1.090000 1.791739 1.781788 0.000000 5 C 2.463618 2.700454 2.672065 3.401793 0.000000 6 H 2.652945 2.428993 2.948357 3.664729 1.090461 7 H 3.410708 3.665062 3.694090 4.228986 1.091641 8 H 2.709705 3.102262 2.460149 3.676201 1.089997 9 C 2.471755 2.698531 3.407414 2.690761 2.470296 10 H 2.669716 3.003867 3.661502 2.426209 3.409379 11 H 3.417193 3.704223 4.230428 3.672828 2.713806 12 H 2.717619 2.486436 3.702303 3.070819 2.684717 13 C 2.479827 3.429267 2.691828 2.673143 2.482411 14 H 3.399334 4.222636 3.658485 3.664008 2.648241 15 H 2.678338 3.652174 3.059118 2.408396 3.389780 16 O 2.736647 3.740563 2.369729 3.057620 2.828809 17 H 3.625782 4.573256 3.208437 4.012428 3.169849 18 N 1.517264 2.129951 2.131367 2.133746 1.493092 6 7 8 9 10 6 H 0.000000 7 H 1.778491 0.000000 8 H 1.786130 1.797675 0.000000 9 C 2.770154 2.645125 3.395330 0.000000 10 H 3.736897 3.660264 4.208043 1.090144 0.000000 11 H 3.161577 2.428730 3.659994 1.091183 1.788998 12 H 2.533934 2.934833 3.698085 1.090322 1.784242 13 C 3.434852 2.762469 2.624852 2.467626 2.694411 14 H 3.674264 2.472491 2.895170 2.666281 3.047163 15 H 4.214431 3.696391 3.632035 2.578937 2.334542 16 O 3.767750 3.310072 2.405397 3.645257 3.908117 17 H 4.182537 3.419098 2.601177 4.267481 4.624827 18 N 2.123400 2.119970 2.101521 1.498488 2.124803 11 12 13 14 15 11 H 0.000000 12 H 1.784846 0.000000 13 C 2.671615 3.419612 0.000000 14 H 2.406522 3.648090 1.089845 0.000000 15 H 2.895171 3.590479 1.098224 1.802406 0.000000 16 O 3.943699 4.446742 1.372808 2.074767 2.073879 17 H 4.358757 5.088975 1.944681 2.178504 2.735240 18 N 2.122917 2.115163 1.548591 2.121628 2.113384 16 17 18 16 O 0.000000 17 H 0.964153 0.000000 18 N 2.344824 3.023622 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 -0.387999 1.490665 0.246371 2 1 0 -1.294126 1.763585 0.787685 3 1 0 0.497403 1.747691 0.824864 4 1 0 -0.354646 1.992318 -0.720754 5 6 0 -0.388631 -0.722237 1.329181 6 1 0 -1.220253 -0.372484 1.941702 7 1 0 -0.496741 -1.794652 1.156208 8 1 0 0.557355 -0.500081 1.822994 9 6 0 -1.592062 -0.395606 -0.803289 10 1 0 -1.583028 0.164326 -1.738601 11 1 0 -1.554633 -1.467261 -1.005368 12 1 0 -2.493726 -0.157474 -0.238403 13 6 0 0.875404 -0.380272 -0.779762 14 1 0 0.849183 -1.464075 -0.891331 15 1 0 0.751003 0.117073 -1.750981 16 8 0 1.942410 0.087679 -0.053731 17 1 0 2.557974 -0.621424 0.165008 18 7 0 -0.399332 -0.009181 0.017403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675131 2.7445460 2.7409126 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.4188797958 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.906888 -0.421295 -0.002759 0.007558 Ang= -49.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393260989 A.U. after 14 cycles NFock= 14 Conv=0.60D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882204 -0.000291119 0.002336671 2 1 0.000137293 0.000499024 -0.000185016 3 1 0.000419010 0.000347977 0.000356092 4 1 0.000833880 0.000275907 -0.000108023 5 6 0.000970219 -0.003425772 0.004369723 6 1 0.000153014 0.000293215 -0.000868131 7 1 -0.001090782 0.000030770 -0.000190718 8 1 0.001411278 -0.000055509 0.001128837 9 6 0.002882988 -0.001281813 0.001608164 10 1 0.000028171 0.000068453 -0.000098196 11 1 0.000438723 0.000000662 -0.000106922 12 1 0.000579403 0.000803415 -0.000061981 13 6 0.007588858 -0.006445572 0.001119266 14 1 -0.000628331 0.003439547 0.001106067 15 1 -0.003903851 -0.001896776 0.001267705 16 8 -0.007590861 0.003188369 -0.004253523 17 1 -0.001487359 0.000284120 0.001363603 18 7 -0.001623857 0.004165100 -0.008783619 ------------------------------------------------------------------- Cartesian Forces: Max 0.008783619 RMS 0.002653296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014197770 RMS 0.002263180 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 7.54D-05 DEPred=-1.94D-04 R=-3.89D-01 Trust test=-3.89D-01 RLast= 1.12D+00 DXMaxT set to 1.62D-01 ITU= -1 1 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.43896. Iteration 1 RMS(Cart)= 0.03447214 RMS(Int)= 0.01439520 Iteration 2 RMS(Cart)= 0.01287871 RMS(Int)= 0.00049848 Iteration 3 RMS(Cart)= 0.00048277 RMS(Int)= 0.00001402 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06021 -0.00016 -0.00030 0.00000 -0.00030 2.05991 R2 2.05681 -0.00054 -0.00043 0.00000 -0.00043 2.05639 R3 2.05980 0.00023 0.00037 0.00000 0.00037 2.06017 R4 2.86721 -0.00241 -0.00345 0.00000 -0.00345 2.86377 R5 2.06067 -0.00005 -0.00053 0.00000 -0.00053 2.06015 R6 2.06290 -0.00022 -0.00076 0.00000 -0.00076 2.06214 R7 2.05980 -0.00119 -0.00167 0.00000 -0.00167 2.05812 R8 2.82154 0.00542 0.01343 0.00000 0.01343 2.83496 R9 2.06007 0.00012 0.00023 0.00000 0.00023 2.06030 R10 2.06204 -0.00011 -0.00048 0.00000 -0.00048 2.06156 R11 2.06041 0.00003 -0.00036 0.00000 -0.00036 2.06005 R12 2.83173 0.00286 0.00559 0.00000 0.00559 2.83732 R13 2.05951 0.00277 0.00501 0.00000 0.00501 2.06452 R14 2.07534 -0.00261 -0.00038 0.00000 -0.00038 2.07496 R15 2.59423 0.00504 0.00991 0.00000 0.00991 2.60414 R16 2.92641 0.00416 -0.01920 0.00000 -0.01920 2.90721 R17 1.82199 0.00203 0.00222 0.00000 0.00222 1.82421 A1 1.93168 0.00032 0.00106 0.00000 0.00106 1.93274 A2 1.92919 -0.00026 -0.00283 0.00000 -0.00283 1.92636 A3 1.89250 -0.00015 -0.00044 0.00000 -0.00044 1.89206 A4 1.91560 0.00052 0.00286 0.00000 0.00286 1.91846 A5 1.89623 -0.00027 -0.00022 0.00000 -0.00022 1.89601 A6 1.89788 -0.00017 -0.00047 0.00000 -0.00047 1.89741 A7 1.90558 0.00087 0.00585 0.00000 0.00587 1.91146 A8 1.91987 -0.00030 0.00571 0.00000 0.00569 1.92556 A9 1.91225 -0.00161 -0.00769 0.00000 -0.00768 1.90457 A10 1.93688 -0.00096 -0.00459 0.00000 -0.00459 1.93228 A11 1.90629 -0.00021 -0.00362 0.00000 -0.00361 1.90268 A12 1.88274 0.00218 0.00407 0.00000 0.00406 1.88681 A13 1.92332 -0.00017 0.00026 0.00000 0.00026 1.92358 A14 1.91684 -0.00054 -0.00010 0.00000 -0.00010 1.91675 A15 1.90799 -0.00030 -0.00100 0.00000 -0.00100 1.90699 A16 1.91645 -0.00075 0.00014 0.00000 0.00014 1.91659 A17 1.90433 0.00039 0.00042 0.00000 0.00042 1.90475 A18 1.89459 0.00141 0.00027 0.00000 0.00027 1.89486 A19 1.93595 0.00024 -0.00728 0.00000 -0.00722 1.92873 A20 1.99525 -0.00326 -0.00302 0.00000 -0.00302 1.99223 A21 1.84543 -0.00216 0.00540 0.00000 0.00541 1.85084 A22 1.98382 -0.00658 -0.00131 0.00000 -0.00129 1.98252 A23 1.82707 -0.00109 0.01001 0.00000 0.01002 1.83708 A24 1.86071 0.01420 -0.00172 0.00000 -0.00172 1.85899 A25 1.94498 0.00022 -0.00588 0.00000 -0.00588 1.93910 A26 1.91713 -0.00008 -0.00194 0.00000 -0.00188 1.91525 A27 1.92145 -0.00041 -0.00213 0.00000 -0.00206 1.91939 A28 1.88432 0.00087 0.00976 0.00000 0.00976 1.89409 A29 1.94306 -0.00120 -0.00996 0.00000 -0.00995 1.93311 A30 1.90913 0.00061 0.00246 0.00000 0.00246 1.91159 A31 1.88754 0.00028 0.00227 0.00000 0.00227 1.88981 D1 -1.08324 0.00084 0.02029 0.00000 0.02028 -1.06296 D2 1.06243 -0.00099 0.00523 0.00000 0.00523 1.06766 D3 3.11940 -0.00037 0.01254 0.00000 0.01254 3.13194 D4 1.01725 0.00097 0.02118 0.00000 0.02118 1.03843 D5 -3.12026 -0.00086 0.00612 0.00000 0.00612 -3.11414 D6 -1.06329 -0.00024 0.01344 0.00000 0.01344 -1.04985 D7 3.10149 0.00134 0.02423 0.00000 0.02422 3.12572 D8 -1.03601 -0.00049 0.00916 0.00000 0.00917 -1.02685 D9 1.02095 0.00013 0.01648 0.00000 0.01648 1.03744 D10 0.95797 -0.00069 0.02448 0.00000 0.02448 0.98245 D11 -1.17492 0.00069 0.03493 0.00000 0.03495 -1.13997 D12 3.02324 0.00069 0.03674 0.00000 0.03675 3.06000 D13 3.04453 -0.00072 0.02489 0.00000 0.02487 3.06940 D14 0.91164 0.00066 0.03534 0.00000 0.03534 0.94698 D15 -1.17339 0.00066 0.03715 0.00000 0.03714 -1.13624 D16 -1.13179 -0.00069 0.01965 0.00000 0.01964 -1.11216 D17 3.01850 0.00069 0.03010 0.00000 0.03011 3.04861 D18 0.93348 0.00069 0.03191 0.00000 0.03191 0.96539 D19 0.98230 0.00082 0.02235 0.00000 0.02236 1.00466 D20 3.11270 -0.00037 0.01197 0.00000 0.01196 3.12465 D21 -1.07267 -0.00016 0.01042 0.00000 0.01042 -1.06225 D22 3.08675 0.00067 0.02232 0.00000 0.02233 3.10908 D23 -1.06604 -0.00052 0.01194 0.00000 0.01193 -1.05412 D24 1.03177 -0.00031 0.01039 0.00000 0.01039 1.04216 D25 -1.10838 0.00082 0.02289 0.00000 0.02290 -1.08547 D26 1.02202 -0.00038 0.01251 0.00000 0.01250 1.03451 D27 3.11983 -0.00017 0.01096 0.00000 0.01096 3.13079 D28 0.10731 -0.00442 0.26598 0.00000 0.26597 0.37328 D29 -2.13976 0.00437 0.28021 0.00000 0.28023 -1.85953 D30 2.13971 0.00037 0.26982 0.00000 0.26982 2.40953 D31 3.10609 0.00160 0.01956 0.00000 0.01957 3.12566 D32 1.02048 0.00084 0.01459 0.00000 0.01462 1.03509 D33 -1.09846 0.00175 0.02387 0.00000 0.02387 -1.07459 D34 -1.13128 0.00044 0.01841 0.00000 0.01840 -1.11289 D35 3.06629 -0.00033 0.01343 0.00000 0.01344 3.07973 D36 0.94735 0.00059 0.02271 0.00000 0.02269 0.97004 D37 0.97605 -0.00083 0.02114 0.00000 0.02113 0.99719 D38 -1.10956 -0.00160 0.01617 0.00000 0.01617 -1.09338 D39 3.05469 -0.00068 0.02544 0.00000 0.02543 3.08012 Item Value Threshold Converged? Maximum Force 0.014198 0.000015 NO RMS Force 0.002263 0.000010 NO Maximum Displacement 0.244354 0.000060 NO RMS Displacement 0.044431 0.000040 NO Predicted change in Energy=-2.658384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418952 -0.870817 -1.237429 2 1 0 1.329737 -1.469412 -1.218004 3 1 0 -0.462095 -1.509467 -1.230630 4 1 0 0.405501 -0.228765 -2.118400 5 6 0 0.389168 -0.859866 1.228658 6 1 0 1.254332 -1.522677 1.202783 7 1 0 0.445369 -0.221307 2.111768 8 1 0 -0.532281 -1.440461 1.231157 9 6 0 1.578549 0.924448 0.002589 10 1 0 1.567243 1.526212 -0.906493 11 1 0 1.529138 1.568601 0.881652 12 1 0 2.486815 0.322523 0.036176 13 6 0 -0.884079 0.858539 -0.030744 14 1 0 -0.869455 1.456748 0.883304 15 1 0 -0.778463 1.502611 -0.913731 16 8 0 -1.942478 -0.020172 -0.112503 17 1 0 -2.666159 0.252689 0.465161 18 7 0 0.393658 0.002296 0.000956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090057 0.000000 3 H 1.088193 1.792324 0.000000 4 H 1.090193 1.790008 1.783551 0.000000 5 C 2.466291 2.691165 2.682298 3.406075 0.000000 6 H 2.660341 2.422546 2.977884 3.664011 1.090182 7 H 3.411697 3.664321 3.695195 4.230362 1.091238 8 H 2.706151 3.076741 2.463753 3.683364 1.089112 9 C 2.470888 2.698577 3.407198 2.684127 2.470152 10 H 2.678402 3.021128 3.665873 2.428644 3.411759 11 H 3.416691 3.698356 4.230986 3.673336 2.705069 12 H 2.705954 2.474434 3.695545 3.045978 2.687039 13 C 2.478840 3.424898 2.687982 2.683944 2.481968 14 H 3.402214 4.220705 3.665118 3.671062 2.658966 15 H 2.678010 3.656502 3.045181 2.418814 3.396247 16 O 2.750528 3.745640 2.379021 3.095180 2.817866 17 H 3.698511 4.665390 3.292233 4.042484 3.340019 18 N 1.515441 2.127917 2.129447 2.131947 1.500198 6 7 8 9 10 6 H 0.000000 7 H 1.781640 0.000000 8 H 1.788729 1.793771 0.000000 9 C 2.744814 2.654333 3.399673 0.000000 10 H 3.720576 3.663649 4.216480 1.090266 0.000000 11 H 3.120039 2.427243 3.664158 1.090929 1.789054 12 H 2.506940 2.961643 3.694730 1.090132 1.784126 13 C 3.429953 2.742965 2.646045 2.463736 2.687323 14 H 3.672807 2.460438 2.937433 2.655509 3.024185 15 H 4.214766 3.690976 3.650044 2.594113 2.345836 16 O 3.769230 3.269503 2.410663 3.647354 3.916615 17 H 4.366493 3.552125 2.829654 4.322358 4.628714 18 N 2.123838 2.123252 2.110049 1.501444 2.126755 11 12 13 14 15 11 H 0.000000 12 H 1.784569 0.000000 13 C 2.675868 3.413901 0.000000 14 H 2.401200 3.642614 1.092498 0.000000 15 H 2.924514 3.599579 1.098021 1.799922 0.000000 16 O 3.945208 4.445018 1.378052 2.079497 2.077442 17 H 4.416515 5.171271 1.946480 2.202895 2.650857 18 N 2.125618 2.117803 1.538431 2.118826 2.112219 16 17 18 16 O 0.000000 17 H 0.965330 0.000000 18 N 2.338998 3.104942 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 -0.406026 1.374048 -0.627529 2 1 0 -1.313640 1.891711 -0.316908 3 1 0 0.478429 1.917502 -0.301094 4 1 0 -0.389434 1.254103 -1.710977 5 6 0 -0.394943 0.139749 1.507646 6 1 0 -1.256243 0.735255 1.811013 7 1 0 -0.461314 -0.852530 1.956842 8 1 0 0.529627 0.634605 1.801674 9 6 0 -1.584779 -0.790048 -0.447198 10 1 0 -1.569899 -0.861048 -1.535048 11 1 0 -1.545542 -1.786071 -0.003887 12 1 0 -2.489962 -0.276548 -0.122621 13 6 0 0.878355 -0.737241 -0.433943 14 1 0 0.853546 -1.710214 0.062303 15 1 0 0.775889 -0.856925 -1.520602 16 8 0 1.942139 0.057043 -0.064480 17 1 0 2.659927 -0.472788 0.304195 18 7 0 -0.394877 0.001079 0.013870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5700129 2.7386905 2.7322797 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.2022049577 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990203 -0.139584 -0.000935 0.003697 Ang= -16.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956873 0.290473 0.001348 -0.004174 Ang= 33.78 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393460433 A.U. after 11 cycles NFock= 11 Conv=0.76D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454712 -0.000051209 0.001371580 2 1 0.000059164 0.000270947 -0.000103334 3 1 0.000201450 0.000128227 0.000253342 4 1 0.000511176 0.000186338 -0.000049660 5 6 0.000593496 -0.002236023 0.002571119 6 1 0.000153134 0.000246384 -0.000547279 7 1 -0.000606942 0.000000698 -0.000132233 8 1 0.000763263 0.000187787 0.000636900 9 6 0.001687554 -0.000747442 0.000835605 10 1 0.000022942 0.000052288 -0.000048807 11 1 0.000279324 -0.000011853 -0.000069436 12 1 0.000327016 0.000467947 -0.000034282 13 6 0.005071170 -0.003515277 0.000570570 14 1 -0.000480732 0.002043242 0.000482134 15 1 -0.001827258 -0.000942927 0.000724403 16 8 -0.004837618 0.001510863 -0.002459510 17 1 -0.000755133 -0.000164630 0.000932767 18 7 -0.001616717 0.002574638 -0.004933880 ------------------------------------------------------------------- Cartesian Forces: Max 0.005071170 RMS 0.001583785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007356904 RMS 0.001219823 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00236 0.00257 0.00293 0.00580 Eigenvalues --- 0.04670 0.05025 0.05414 0.05798 0.05834 Eigenvalues --- 0.05877 0.05885 0.05890 0.05978 0.06545 Eigenvalues --- 0.06833 0.11833 0.13618 0.14486 0.14706 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16028 0.16113 0.16159 0.17038 Eigenvalues --- 0.28969 0.31100 0.31654 0.32769 0.33856 Eigenvalues --- 0.34576 0.34750 0.34759 0.34766 0.34792 Eigenvalues --- 0.34835 0.34837 0.34879 0.35050 0.35176 Eigenvalues --- 0.44081 0.53655 1.29560 RFO step: Lambda=-1.82816494D-04 EMin= 2.47808997D-04 Quartic linear search produced a step of 0.00160. Iteration 1 RMS(Cart)= 0.02769678 RMS(Int)= 0.00408635 Iteration 2 RMS(Cart)= 0.00412190 RMS(Int)= 0.00005307 Iteration 3 RMS(Cart)= 0.00004889 RMS(Int)= 0.00000932 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 -0.00010 0.00000 0.00020 0.00020 2.06011 R2 2.05639 -0.00024 0.00000 0.00040 0.00040 2.05679 R3 2.06017 0.00014 0.00000 -0.00018 -0.00019 2.05998 R4 2.86377 -0.00149 0.00001 0.00202 0.00203 2.86580 R5 2.06015 -0.00002 0.00000 0.00027 0.00027 2.06042 R6 2.06214 -0.00014 0.00000 0.00068 0.00068 2.06282 R7 2.05812 -0.00074 0.00000 0.00115 0.00116 2.05928 R8 2.83496 0.00310 -0.00003 -0.00928 -0.00931 2.82566 R9 2.06030 0.00007 0.00000 -0.00010 -0.00010 2.06020 R10 2.06156 -0.00008 0.00000 0.00035 0.00035 2.06190 R11 2.06005 0.00001 0.00000 0.00026 0.00026 2.06031 R12 2.83732 0.00168 -0.00001 -0.00372 -0.00373 2.83359 R13 2.06452 0.00152 -0.00001 -0.00397 -0.00398 2.06054 R14 2.07496 -0.00131 0.00000 -0.00095 -0.00095 2.07401 R15 2.60414 0.00353 -0.00002 -0.00781 -0.00784 2.59631 R16 2.90721 0.00175 0.00004 0.01868 0.01872 2.92593 R17 1.82421 0.00108 0.00000 -0.00175 -0.00175 1.82246 A1 1.93274 0.00017 0.00000 -0.00081 -0.00081 1.93192 A2 1.92636 -0.00014 0.00001 0.00175 0.00175 1.92811 A3 1.89206 -0.00007 0.00000 0.00067 0.00067 1.89273 A4 1.91846 0.00035 -0.00001 -0.00207 -0.00208 1.91638 A5 1.89601 -0.00019 0.00000 -0.00033 -0.00033 1.89568 A6 1.89741 -0.00013 0.00000 0.00083 0.00083 1.89824 A7 1.91146 0.00053 -0.00001 -0.00403 -0.00405 1.90741 A8 1.92556 -0.00001 -0.00001 -0.00530 -0.00531 1.92026 A9 1.90457 -0.00102 0.00002 0.00556 0.00557 1.91014 A10 1.93228 -0.00052 0.00001 0.00367 0.00368 1.93596 A11 1.90268 -0.00013 0.00001 0.00291 0.00291 1.90559 A12 1.88681 0.00113 -0.00001 -0.00261 -0.00261 1.88419 A13 1.92358 -0.00011 0.00000 -0.00032 -0.00032 1.92326 A14 1.91675 -0.00032 0.00000 -0.00023 -0.00023 1.91652 A15 1.90699 -0.00015 0.00000 0.00018 0.00018 1.90717 A16 1.91659 -0.00045 0.00000 -0.00008 -0.00008 1.91650 A17 1.90475 0.00025 0.00000 -0.00040 -0.00041 1.90435 A18 1.89486 0.00080 0.00000 0.00087 0.00087 1.89573 A19 1.92873 0.00002 0.00001 0.00455 0.00455 1.93328 A20 1.99223 -0.00172 0.00001 0.00365 0.00364 1.99587 A21 1.85084 -0.00102 -0.00001 -0.00294 -0.00299 1.84785 A22 1.98252 -0.00342 0.00000 -0.00849 -0.00845 1.97407 A23 1.83708 -0.00057 -0.00002 -0.00909 -0.00910 1.82799 A24 1.85899 0.00736 0.00000 0.01187 0.01188 1.87087 A25 1.93910 0.00047 0.00001 0.00465 0.00467 1.94377 A26 1.91525 -0.00004 0.00000 0.00126 0.00124 1.91650 A27 1.91939 -0.00024 0.00000 0.00165 0.00163 1.92101 A28 1.89409 0.00040 -0.00002 -0.00753 -0.00755 1.88653 A29 1.93311 -0.00071 0.00002 0.00641 0.00642 1.93953 A30 1.91159 0.00037 -0.00001 -0.00065 -0.00066 1.91093 A31 1.88981 0.00024 0.00000 -0.00147 -0.00147 1.88834 D1 -1.06296 0.00049 -0.00004 -0.00770 -0.00774 -1.07070 D2 1.06766 -0.00058 -0.00001 0.00219 0.00217 1.06984 D3 3.13194 -0.00018 -0.00003 -0.00311 -0.00313 3.12881 D4 1.03843 0.00054 -0.00004 -0.00848 -0.00853 1.02990 D5 -3.11414 -0.00053 -0.00001 0.00140 0.00139 -3.11274 D6 -1.04985 -0.00013 -0.00003 -0.00389 -0.00392 -1.05377 D7 3.12572 0.00078 -0.00005 -0.01069 -0.01074 3.11498 D8 -1.02685 -0.00029 -0.00002 -0.00080 -0.00082 -1.02766 D9 1.03744 0.00011 -0.00003 -0.00609 -0.00613 1.03131 D10 0.98245 -0.00036 -0.00005 -0.00502 -0.00507 0.97738 D11 -1.13997 0.00043 -0.00007 -0.01212 -0.01220 -1.15216 D12 3.06000 0.00034 -0.00007 -0.01387 -0.01395 3.04605 D13 3.06940 -0.00039 -0.00005 -0.00488 -0.00493 3.06447 D14 0.94698 0.00040 -0.00007 -0.01198 -0.01205 0.93493 D15 -1.13624 0.00030 -0.00008 -0.01373 -0.01380 -1.15005 D16 -1.11216 -0.00043 -0.00004 -0.00031 -0.00034 -1.11250 D17 3.04861 0.00036 -0.00006 -0.00740 -0.00747 3.04114 D18 0.96539 0.00027 -0.00007 -0.00915 -0.00922 0.95617 D19 1.00466 0.00045 -0.00005 -0.01035 -0.01040 0.99427 D20 3.12465 -0.00023 -0.00002 -0.00345 -0.00347 3.12118 D21 -1.06225 -0.00005 -0.00002 -0.00132 -0.00134 -1.06359 D22 3.10908 0.00037 -0.00005 -0.01088 -0.01093 3.09815 D23 -1.05412 -0.00030 -0.00002 -0.00398 -0.00400 -1.05812 D24 1.04216 -0.00012 -0.00002 -0.00185 -0.00187 1.04029 D25 -1.08547 0.00045 -0.00005 -0.01070 -0.01075 -1.09622 D26 1.03451 -0.00023 -0.00003 -0.00380 -0.00382 1.03069 D27 3.13079 -0.00005 -0.00002 -0.00167 -0.00169 3.12910 D28 0.37328 -0.00268 -0.00054 -0.21288 -0.21345 0.15983 D29 -1.85953 0.00196 -0.00057 -0.21492 -0.21550 -2.07503 D30 2.40953 -0.00011 -0.00055 -0.20674 -0.20726 2.20226 D31 3.12566 0.00085 -0.00004 -0.01543 -0.01547 3.11019 D32 1.03509 0.00043 -0.00003 -0.01205 -0.01209 1.02301 D33 -1.07459 0.00093 -0.00005 -0.01857 -0.01861 -1.09320 D34 -1.11289 0.00014 -0.00004 -0.01580 -0.01583 -1.12872 D35 3.07973 -0.00028 -0.00003 -0.01243 -0.01244 3.06728 D36 0.97004 0.00022 -0.00005 -0.01894 -0.01897 0.95107 D37 0.99719 -0.00046 -0.00004 -0.02435 -0.02440 0.97278 D38 -1.09338 -0.00087 -0.00003 -0.02097 -0.02102 -1.11440 D39 3.08012 -0.00037 -0.00005 -0.02749 -0.02754 3.05257 Item Value Threshold Converged? Maximum Force 0.007357 0.000015 NO RMS Force 0.001220 0.000010 NO Maximum Displacement 0.162256 0.000060 NO RMS Displacement 0.029762 0.000040 NO Predicted change in Energy=-1.044647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416834 -0.869382 -1.236999 2 1 0 1.325089 -1.472039 -1.218849 3 1 0 -0.466664 -1.504980 -1.228444 4 1 0 0.402105 -0.228439 -2.118635 5 6 0 0.378488 -0.852564 1.226877 6 1 0 1.232291 -1.530405 1.207805 7 1 0 0.443209 -0.215980 2.111273 8 1 0 -0.550398 -1.422357 1.224671 9 6 0 1.580941 0.924037 0.002810 10 1 0 1.575539 1.518843 -0.910830 11 1 0 1.527175 1.575308 0.876585 12 1 0 2.488731 0.321773 0.046221 13 6 0 -0.886993 0.870183 -0.041448 14 1 0 -0.881722 1.457763 0.877071 15 1 0 -0.757663 1.517485 -0.918274 16 8 0 -1.952563 0.010792 -0.158176 17 1 0 -2.607181 0.166827 0.532624 18 7 0 0.396236 0.004860 0.001988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.088406 1.792081 0.000000 4 H 1.090095 1.791104 1.782346 0.000000 5 C 2.464232 2.694695 2.677411 3.403313 0.000000 6 H 2.660636 2.429129 2.970253 3.667359 1.090327 7 H 3.411532 3.666757 3.693657 4.230126 1.091596 8 H 2.702062 3.080700 2.455935 3.675649 1.089724 9 C 2.471563 2.701683 3.407169 2.686705 2.469928 10 H 2.674435 3.017114 3.662647 2.426672 3.409735 11 H 3.417105 3.703783 4.230215 3.672959 2.708643 12 H 2.712612 2.484397 3.700832 3.056689 2.688148 13 C 2.481007 3.430100 2.688315 2.680196 2.485547 14 H 3.401639 4.224528 3.658322 3.669570 2.654827 15 H 2.679210 3.655879 3.052242 2.415404 3.392586 16 O 2.748201 3.750576 2.377170 3.073287 2.845620 17 H 3.653760 4.606114 3.236992 4.030038 3.230381 18 N 1.516514 2.129424 2.130300 2.133426 1.495274 6 7 8 9 10 6 H 0.000000 7 H 1.779499 0.000000 8 H 1.786040 1.796848 0.000000 9 C 2.756420 2.653241 3.397222 0.000000 10 H 3.728853 3.663999 4.210776 1.090212 0.000000 11 H 3.137215 2.430669 3.663806 1.091113 1.788961 12 H 2.521603 2.955973 3.696896 1.090270 1.784053 13 C 3.437269 2.753796 2.640472 2.468919 2.690846 14 H 3.675267 2.465789 2.919880 2.667191 3.039482 15 H 4.215419 3.691226 3.643878 2.582566 2.333214 16 O 3.792689 3.307800 2.435621 3.653161 3.910014 17 H 4.251825 3.455944 2.689757 4.288874 4.626732 18 N 2.123681 2.121334 2.104286 1.499471 2.125120 11 12 13 14 15 11 H 0.000000 12 H 1.784781 0.000000 13 C 2.677348 3.421104 0.000000 14 H 2.411764 3.652498 1.090392 0.000000 15 H 2.906088 3.591525 1.097520 1.800616 0.000000 16 O 3.953102 4.456858 1.373906 2.076574 2.067767 17 H 4.381213 5.121417 1.945074 2.182284 2.711106 18 N 2.123735 2.116820 1.548337 2.123646 2.113385 16 17 18 16 O 0.000000 17 H 0.964404 0.000000 18 N 2.354261 3.054230 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 -0.393780 1.461026 -0.383782 2 1 0 -1.301264 1.927927 -0.000472 3 1 0 0.490354 1.933772 0.039829 4 1 0 -0.361857 1.525811 -1.471482 5 6 0 -0.406349 -0.117436 1.508501 6 1 0 -1.258507 0.430387 1.911651 7 1 0 -0.490323 -1.169836 1.785963 8 1 0 0.523281 0.310675 1.882676 9 6 0 -1.586067 -0.694728 -0.583279 10 1 0 -1.562736 -0.573853 -1.666518 11 1 0 -1.551383 -1.753424 -0.321578 12 1 0 -2.493609 -0.244183 -0.180706 13 6 0 0.882337 -0.660410 -0.546350 14 1 0 0.857173 -1.697493 -0.210521 15 1 0 0.770121 -0.601526 -1.636529 16 8 0 1.951443 0.062124 -0.074573 17 1 0 2.591409 -0.506520 0.369457 18 7 0 -0.400150 -0.001349 0.017753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663155 2.7312637 2.7265460 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0876400465 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996408 -0.084617 0.002621 0.002161 Ang= -9.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.393608951 A.U. after 13 cycles NFock= 13 Conv=0.30D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674982 -0.000198681 0.002058193 2 1 0.000131119 0.000419803 -0.000152327 3 1 0.000338056 0.000262700 0.000300721 4 1 0.000713756 0.000264686 -0.000046758 5 6 0.000625944 -0.002973978 0.003577811 6 1 0.000198116 0.000247503 -0.000793500 7 1 -0.000937734 -0.000036458 -0.000232789 8 1 0.000932566 0.000138862 0.001042703 9 6 0.002203052 -0.000855629 0.001311976 10 1 0.000054841 0.000074604 -0.000053783 11 1 0.000395378 0.000016759 -0.000103950 12 1 0.000404317 0.000579235 -0.000016328 13 6 0.006610447 -0.004586157 -0.000041511 14 1 -0.000439457 0.002809130 0.001119567 15 1 -0.002581880 -0.001188379 0.001005329 16 8 -0.005498095 0.001770785 -0.003113034 17 1 -0.001108143 -0.000100353 0.001487853 18 7 -0.002717265 0.003355568 -0.007350171 ------------------------------------------------------------------- Cartesian Forces: Max 0.007350171 RMS 0.002116084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008793199 RMS 0.001528833 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.49D-04 DEPred=-1.04D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.7287D-01 1.1263D+00 Trust test= 1.42D+00 RLast= 3.75D-01 DXMaxT set to 2.73D-01 ITU= 1 0 -1 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00237 0.00245 0.00285 0.00655 Eigenvalues --- 0.04613 0.05111 0.05442 0.05769 0.05799 Eigenvalues --- 0.05874 0.05882 0.05888 0.05902 0.06098 Eigenvalues --- 0.06875 0.11501 0.13564 0.14485 0.14667 Eigenvalues --- 0.15949 0.15984 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16038 0.16088 0.16232 0.17318 Eigenvalues --- 0.25214 0.30596 0.31280 0.31695 0.33200 Eigenvalues --- 0.33931 0.34741 0.34752 0.34759 0.34767 Eigenvalues --- 0.34834 0.34836 0.34838 0.35098 0.35186 Eigenvalues --- 0.40384 0.52842 0.63268 RFO step: Lambda=-9.24727902D-04 EMin= 3.68568803D-04 Quartic linear search produced a step of 0.48705. Iteration 1 RMS(Cart)= 0.02749198 RMS(Int)= 0.01259949 Iteration 2 RMS(Cart)= 0.01010791 RMS(Int)= 0.00039502 Iteration 3 RMS(Cart)= 0.00035997 RMS(Int)= 0.00014971 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00014971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 -0.00013 0.00010 -0.00006 0.00003 2.06014 R2 2.05679 -0.00043 0.00020 0.00058 0.00078 2.05756 R3 2.05998 0.00018 -0.00009 0.00036 0.00027 2.06025 R4 2.86580 -0.00217 0.00099 -0.00350 -0.00251 2.86328 R5 2.06042 0.00002 0.00013 -0.00019 -0.00005 2.06036 R6 2.06282 -0.00027 0.00033 0.00045 0.00078 2.06360 R7 2.05928 -0.00087 0.00056 0.00001 0.00057 2.05985 R8 2.82566 0.00444 -0.00453 0.00092 -0.00361 2.82205 R9 2.06020 0.00009 -0.00005 0.00032 0.00027 2.06047 R10 2.06190 -0.00009 0.00017 -0.00001 0.00016 2.06207 R11 2.06031 0.00002 0.00013 0.00008 0.00020 2.06051 R12 2.83359 0.00230 -0.00182 0.00089 -0.00093 2.83266 R13 2.06054 0.00245 -0.00194 -0.00131 -0.00325 2.05729 R14 2.07401 -0.00181 -0.00046 -0.00577 -0.00623 2.06778 R15 2.59631 0.00422 -0.00382 -0.00443 -0.00825 2.58806 R16 2.92593 0.00176 0.00912 0.02426 0.03338 2.95931 R17 1.82246 0.00180 -0.00085 -0.00041 -0.00127 1.82119 A1 1.93192 0.00027 -0.00040 -0.00006 -0.00045 1.93147 A2 1.92811 -0.00020 0.00085 -0.00154 -0.00069 1.92742 A3 1.89273 -0.00013 0.00033 0.00195 0.00228 1.89501 A4 1.91638 0.00047 -0.00101 0.00059 -0.00042 1.91596 A5 1.89568 -0.00020 -0.00016 -0.00265 -0.00281 1.89287 A6 1.89824 -0.00022 0.00041 0.00174 0.00214 1.90038 A7 1.90741 0.00077 -0.00197 0.00080 -0.00118 1.90623 A8 1.92026 -0.00010 -0.00258 -0.00530 -0.00788 1.91238 A9 1.91014 -0.00141 0.00271 0.00021 0.00292 1.91306 A10 1.93596 -0.00085 0.00179 0.00049 0.00227 1.93823 A11 1.90559 -0.00018 0.00142 0.00145 0.00286 1.90846 A12 1.88419 0.00176 -0.00127 0.00240 0.00113 1.88532 A13 1.92326 -0.00018 -0.00016 -0.00086 -0.00102 1.92224 A14 1.91652 -0.00040 -0.00011 -0.00154 -0.00165 1.91487 A15 1.90717 -0.00015 0.00009 -0.00202 -0.00193 1.90524 A16 1.91650 -0.00059 -0.00004 -0.00042 -0.00046 1.91604 A17 1.90435 0.00039 -0.00020 0.00020 0.00000 1.90434 A18 1.89573 0.00097 0.00042 0.00472 0.00514 1.90087 A19 1.93328 -0.00004 0.00222 -0.00132 0.00076 1.93404 A20 1.99587 -0.00216 0.00177 0.00644 0.00745 2.00332 A21 1.84785 -0.00140 -0.00146 0.00078 -0.00126 1.84659 A22 1.97407 -0.00411 -0.00412 -0.03902 -0.04290 1.93117 A23 1.82799 -0.00029 -0.00443 -0.00770 -0.01166 1.81633 A24 1.87087 0.00879 0.00578 0.04472 0.05032 1.92119 A25 1.94377 0.00027 0.00227 0.00501 0.00728 1.95105 A26 1.91650 -0.00008 0.00061 -0.00096 -0.00036 1.91614 A27 1.92101 -0.00038 0.00079 0.00137 0.00215 1.92316 A28 1.88653 0.00081 -0.00368 -0.00246 -0.00614 1.88039 A29 1.93953 -0.00083 0.00313 -0.00245 0.00067 1.94021 A30 1.91093 0.00026 -0.00032 0.00289 0.00256 1.91349 A31 1.88834 0.00028 -0.00072 0.00166 0.00094 1.88928 D1 -1.07070 0.00054 -0.00377 0.02526 0.02149 -1.04921 D2 1.06984 -0.00081 0.00106 0.02246 0.02352 1.09336 D3 3.12881 -0.00021 -0.00153 0.02379 0.02226 -3.13212 D4 1.02990 0.00066 -0.00415 0.02478 0.02063 1.05053 D5 -3.11274 -0.00068 0.00068 0.02199 0.02267 -3.09008 D6 -1.05377 -0.00008 -0.00191 0.02331 0.02140 -1.03237 D7 3.11498 0.00098 -0.00523 0.02496 0.01973 3.13471 D8 -1.02766 -0.00037 -0.00040 0.02216 0.02176 -1.00590 D9 1.03131 0.00023 -0.00298 0.02349 0.02050 1.05181 D10 0.97738 -0.00056 -0.00247 0.03214 0.02967 1.00704 D11 -1.15216 0.00053 -0.00594 0.03269 0.02674 -1.12542 D12 3.04605 0.00054 -0.00679 0.03030 0.02350 3.06955 D13 3.06447 -0.00057 -0.00240 0.03412 0.03172 3.09619 D14 0.93493 0.00052 -0.00587 0.03467 0.02880 0.96373 D15 -1.15005 0.00052 -0.00672 0.03228 0.02556 -1.12449 D16 -1.11250 -0.00066 -0.00017 0.03699 0.03683 -1.07567 D17 3.04114 0.00043 -0.00364 0.03754 0.03391 3.07505 D18 0.95617 0.00043 -0.00449 0.03515 0.03067 0.98683 D19 0.99427 0.00067 -0.00506 0.02222 0.01715 1.01141 D20 3.12118 -0.00024 -0.00169 0.02030 0.01862 3.13980 D21 -1.06359 -0.00025 -0.00065 0.02344 0.02278 -1.04081 D22 3.09815 0.00059 -0.00532 0.02006 0.01473 3.11288 D23 -1.05812 -0.00033 -0.00195 0.01814 0.01620 -1.04192 D24 1.04029 -0.00033 -0.00091 0.02128 0.02036 1.06066 D25 -1.09622 0.00067 -0.00524 0.02246 0.01722 -1.07900 D26 1.03069 -0.00024 -0.00186 0.02054 0.01869 1.04938 D27 3.12910 -0.00025 -0.00082 0.02367 0.02285 -3.13123 D28 0.15983 -0.00311 -0.10396 -0.18224 -0.28636 -0.12653 D29 -2.07503 0.00261 -0.10496 -0.15068 -0.25607 -2.33110 D30 2.20226 -0.00023 -0.10095 -0.14776 -0.24812 1.95414 D31 3.11019 0.00107 -0.00754 0.00648 -0.00092 3.10927 D32 1.02301 0.00054 -0.00589 0.00742 0.00168 1.02468 D33 -1.09320 0.00123 -0.00907 0.00766 -0.00126 -1.09447 D34 -1.12872 0.00029 -0.00771 0.00183 -0.00584 -1.13456 D35 3.06728 -0.00025 -0.00606 0.00278 -0.00324 3.06404 D36 0.95107 0.00044 -0.00924 0.00302 -0.00619 0.94489 D37 0.97278 -0.00032 -0.01189 -0.02540 -0.03746 0.93532 D38 -1.11440 -0.00085 -0.01024 -0.02445 -0.03486 -1.14926 D39 3.05257 -0.00017 -0.01342 -0.02421 -0.03780 3.01477 Item Value Threshold Converged? Maximum Force 0.008793 0.000015 NO RMS Force 0.001529 0.000010 NO Maximum Displacement 0.159750 0.000060 NO RMS Displacement 0.033796 0.000040 NO Predicted change in Energy=-5.827399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413417 -0.871295 -1.232049 2 1 0 1.306895 -1.495378 -1.205515 3 1 0 -0.485083 -1.486280 -1.228657 4 1 0 0.420654 -0.233651 -2.116344 5 6 0 0.379913 -0.849472 1.228896 6 1 0 1.245795 -1.512039 1.226921 7 1 0 0.416856 -0.212311 2.114981 8 1 0 -0.534126 -1.443091 1.211295 9 6 0 1.586177 0.920790 0.002244 10 1 0 1.569429 1.526282 -0.904384 11 1 0 1.543268 1.562778 0.883565 12 1 0 2.496124 0.320531 0.026904 13 6 0 -0.896844 0.881567 -0.046856 14 1 0 -0.891885 1.471571 0.868061 15 1 0 -0.751146 1.521102 -0.922691 16 8 0 -1.997955 0.083580 -0.209372 17 1 0 -2.557703 0.082291 0.575143 18 7 0 0.399668 0.004749 0.004131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090178 0.000000 3 H 1.088816 1.792151 0.000000 4 H 1.090238 1.790806 1.782534 0.000000 5 C 2.461270 2.683812 2.682035 3.401695 0.000000 6 H 2.673937 2.433261 3.004408 3.673221 1.090298 7 H 3.411287 3.669349 3.690042 4.231381 1.092010 8 H 2.682297 3.038595 2.440827 3.667087 1.090027 9 C 2.471925 2.715612 3.405763 2.679477 2.468517 10 H 2.681810 3.047956 3.660834 2.426087 3.407351 11 H 3.417177 3.711125 4.227582 3.672449 2.700297 12 H 2.709812 2.496126 3.705212 3.034503 2.700378 13 C 2.488773 3.442212 2.678227 2.694864 2.500830 14 H 3.406361 4.235226 3.648370 3.679296 2.671126 15 H 2.678708 3.662605 3.034593 2.424270 3.395327 16 O 2.787897 3.795714 2.406696 3.096263 2.931460 17 H 3.605942 4.538160 3.163836 4.026727 3.150422 18 N 1.515184 2.129949 2.127374 2.133938 1.493363 6 7 8 9 10 6 H 0.000000 7 H 1.779067 0.000000 8 H 1.781324 1.798842 0.000000 9 C 2.744877 2.667375 3.397855 0.000000 10 H 3.725399 3.669836 4.209301 1.090356 0.000000 11 H 3.108196 2.436418 3.668545 1.091200 1.788513 12 H 2.522236 2.994552 3.700751 1.090377 1.783227 13 C 3.455829 2.756069 2.668060 2.483816 2.689520 14 H 3.687870 2.470440 2.956528 2.682123 3.033582 15 H 4.220018 3.687330 3.658884 2.584368 2.320654 16 O 3.889839 3.364741 2.547904 3.686692 3.910328 17 H 4.175320 3.362423 2.612727 4.266501 4.615986 18 N 2.124097 2.122051 2.103677 1.498979 2.123395 11 12 13 14 15 11 H 0.000000 12 H 1.784651 0.000000 13 C 2.698867 3.439830 0.000000 14 H 2.436910 3.675736 1.088671 0.000000 15 H 2.920383 3.589968 1.094221 1.796957 0.000000 16 O 3.990338 4.506519 1.369540 2.076240 2.032197 17 H 4.370918 5.089055 1.945296 2.188801 2.752695 18 N 2.123366 2.120227 1.565999 2.136832 2.117239 16 17 18 16 O 0.000000 17 H 0.963734 0.000000 18 N 2.408401 3.012990 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 -0.394143 -0.041830 -1.509000 2 1 0 -1.302634 0.428978 -1.885125 3 1 0 0.488453 0.487281 -1.864791 4 1 0 -0.349204 -1.085559 -1.820819 5 6 0 -0.462854 1.440495 0.454629 6 1 0 -1.343512 1.925657 0.032957 7 1 0 -0.521478 1.473564 1.544563 8 1 0 0.436650 1.940592 0.095526 9 6 0 -1.574152 -0.762065 0.540209 10 1 0 -1.505094 -1.792856 0.191530 11 1 0 -1.552703 -0.732172 1.630788 12 1 0 -2.498444 -0.312000 0.176825 13 6 0 0.907103 -0.650594 0.523278 14 1 0 0.878093 -0.561199 1.607884 15 1 0 0.813434 -1.696821 0.216757 16 8 0 1.994618 -0.068524 -0.071823 17 1 0 2.520948 0.434941 0.559273 18 7 0 -0.411026 0.017393 0.004932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5586859 2.6842434 2.6762261 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 285.0295736086 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.782603 0.622421 0.007775 -0.008001 Ang= 77.00 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) = -289.394136553 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 0.000494655 -0.000289930 0.002222316 2 1 0.000210857 0.000407053 -0.000145016 3 1 0.000415441 0.000312703 0.000036005 4 1 0.000613051 0.000256306 0.000113250 5 6 0.000171766 -0.002752174 0.003404893 6 1 0.000354425 0.000166226 -0.000819944 7 1 -0.001068771 -0.000218634 -0.000466108 8 1 0.000362484 0.000195355 0.001371778 9 6 0.001170061 0.000167177 0.001286136 10 1 0.000155238 0.000092459 0.000021762 11 1 0.000381499 0.000095374 -0.000122323 12 1 0.000056313 0.000096456 0.000123839 13 6 0.006011588 -0.001785085 -0.003105145 14 1 0.000091879 0.002407873 0.002442488 15 1 -0.000848481 0.000100122 0.000638379 16 8 -0.001108451 -0.000965297 -0.002093580 17 1 -0.000979442 -0.000428867 0.002733727 18 7 -0.006484112 0.002142882 -0.007642456 ------------------------------------------------------------------- Cartesian Forces: Max 0.007642456 RMS 0.001995679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357928 RMS 0.000992909 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 Update second derivatives using D2CorX and points 6 8 9 DE= -5.28D-04 DEPred=-5.83D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 4.5891D-01 1.4538D+00 Trust test= 9.05D-01 RLast= 4.85D-01 DXMaxT set to 4.59D-01 ITU= 1 1 0 -1 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00230 0.00239 0.00284 0.00698 Eigenvalues --- 0.04576 0.05071 0.05156 0.05754 0.05807 Eigenvalues --- 0.05833 0.05849 0.05874 0.05896 0.06526 Eigenvalues --- 0.07091 0.11297 0.13546 0.14469 0.14806 Eigenvalues --- 0.15933 0.15986 0.16000 0.16000 0.16002 Eigenvalues --- 0.16036 0.16040 0.16099 0.16243 0.16990 Eigenvalues --- 0.24468 0.30090 0.31160 0.31901 0.33509 Eigenvalues --- 0.33944 0.34738 0.34752 0.34759 0.34767 Eigenvalues --- 0.34833 0.34837 0.34838 0.35162 0.35203 Eigenvalues --- 0.40867 0.52211 0.56744 RFO step: Lambda=-3.64934189D-04 EMin= 4.93161217D-04 Quartic linear search produced a step of 0.05232. Iteration 1 RMS(Cart)= 0.02399434 RMS(Int)= 0.00046115 Iteration 2 RMS(Cart)= 0.00047233 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00006 0.00000 -0.00003 -0.00003 2.06011 R2 2.05756 -0.00052 0.00004 -0.00021 -0.00017 2.05740 R3 2.06025 0.00006 0.00001 0.00002 0.00003 2.06029 R4 2.86328 -0.00220 -0.00013 -0.00417 -0.00430 2.85898 R5 2.06036 0.00018 0.00000 0.00030 0.00029 2.06066 R6 2.06360 -0.00054 0.00004 -0.00069 -0.00065 2.06295 R7 2.05985 -0.00043 0.00003 -0.00048 -0.00045 2.05940 R8 2.82205 0.00436 -0.00019 0.00622 0.00603 2.82808 R9 2.06047 0.00003 0.00001 0.00019 0.00020 2.06068 R10 2.06207 -0.00006 0.00001 -0.00011 -0.00010 2.06197 R11 2.06051 0.00000 0.00001 0.00003 0.00004 2.06055 R12 2.83266 0.00167 -0.00005 0.00144 0.00139 2.83405 R13 2.05729 0.00336 -0.00017 0.00430 0.00413 2.06142 R14 2.06778 -0.00057 -0.00033 -0.00135 -0.00168 2.06610 R15 2.58806 0.00241 -0.00043 -0.00128 -0.00171 2.58634 R16 2.95931 -0.00302 0.00175 0.00096 0.00270 2.96201 R17 1.82119 0.00279 -0.00007 0.00279 0.00272 1.82391 A1 1.93147 0.00021 -0.00002 0.00104 0.00102 1.93249 A2 1.92742 -0.00011 -0.00004 -0.00209 -0.00213 1.92529 A3 1.89501 -0.00016 0.00012 0.00075 0.00087 1.89588 A4 1.91596 0.00033 -0.00002 0.00089 0.00087 1.91683 A5 1.89287 0.00017 -0.00015 0.00079 0.00064 1.89351 A6 1.90038 -0.00045 0.00011 -0.00137 -0.00126 1.89912 A7 1.90623 0.00083 -0.00006 0.00209 0.00202 1.90825 A8 1.91238 -0.00002 -0.00041 -0.00042 -0.00083 1.91155 A9 1.91306 -0.00142 0.00015 -0.00323 -0.00307 1.90998 A10 1.93823 -0.00108 0.00012 -0.00406 -0.00394 1.93429 A11 1.90846 -0.00025 0.00015 -0.00121 -0.00107 1.90739 A12 1.88532 0.00192 0.00006 0.00681 0.00687 1.89219 A13 1.92224 -0.00028 -0.00005 -0.00038 -0.00044 1.92180 A14 1.91487 -0.00011 -0.00009 -0.00029 -0.00037 1.91450 A15 1.90524 0.00018 -0.00010 0.00049 0.00039 1.90564 A16 1.91604 -0.00032 -0.00002 -0.00057 -0.00060 1.91545 A17 1.90434 0.00053 0.00000 0.00160 0.00160 1.90594 A18 1.90087 0.00001 0.00027 -0.00084 -0.00057 1.90030 A19 1.93404 -0.00052 0.00004 0.00019 0.00023 1.93427 A20 2.00332 -0.00020 0.00039 0.00102 0.00137 2.00469 A21 1.84659 -0.00019 -0.00007 -0.00237 -0.00247 1.84412 A22 1.93117 0.00005 -0.00224 -0.00486 -0.00710 1.92407 A23 1.81633 0.00139 -0.00061 0.00286 0.00228 1.81861 A24 1.92119 -0.00039 0.00263 0.00360 0.00622 1.92741 A25 1.95105 -0.00064 0.00038 -0.00172 -0.00134 1.94971 A26 1.91614 -0.00014 -0.00002 -0.00016 -0.00019 1.91594 A27 1.92316 -0.00036 0.00011 0.00013 0.00024 1.92340 A28 1.88039 0.00120 -0.00032 0.00607 0.00575 1.88614 A29 1.94021 -0.00037 0.00004 -0.00583 -0.00580 1.93441 A30 1.91349 -0.00026 0.00013 0.00174 0.00186 1.91535 A31 1.88928 -0.00003 0.00005 -0.00156 -0.00152 1.88776 D1 -1.04921 0.00015 0.00112 0.02069 0.02182 -1.02740 D2 1.09336 -0.00064 0.00123 0.01335 0.01458 1.10794 D3 -3.13212 -0.00016 0.00116 0.01509 0.01626 -3.11586 D4 1.05053 0.00041 0.00108 0.02285 0.02393 1.07446 D5 -3.09008 -0.00038 0.00119 0.01551 0.01669 -3.07339 D6 -1.03237 0.00009 0.00112 0.01725 0.01837 -1.01400 D7 3.13471 0.00065 0.00103 0.02359 0.02462 -3.12386 D8 -1.00590 -0.00014 0.00114 0.01624 0.01738 -0.98852 D9 1.05181 0.00033 0.00107 0.01799 0.01906 1.07087 D10 1.00704 -0.00051 0.00155 0.02319 0.02474 1.03179 D11 -1.12542 0.00028 0.00140 0.02704 0.02843 -1.09699 D12 3.06955 0.00072 0.00123 0.03153 0.03276 3.10231 D13 3.09619 -0.00051 0.00166 0.02304 0.02470 3.12090 D14 0.96373 0.00028 0.00151 0.02689 0.02839 0.99212 D15 -1.12449 0.00072 0.00134 0.03138 0.03272 -1.09176 D16 -1.07567 -0.00081 0.00193 0.02152 0.02345 -1.05222 D17 3.07505 -0.00001 0.00177 0.02536 0.02714 3.10219 D18 0.98683 0.00042 0.00160 0.02986 0.03147 1.01830 D19 1.01141 0.00058 0.00090 0.01072 0.01162 1.02303 D20 3.13980 -0.00008 0.00097 0.00667 0.00764 -3.13575 D21 -1.04081 -0.00065 0.00119 0.00425 0.00544 -1.03537 D22 3.11288 0.00067 0.00077 0.01152 0.01229 3.12517 D23 -1.04192 0.00000 0.00085 0.00747 0.00832 -1.03361 D24 1.06066 -0.00056 0.00107 0.00505 0.00612 1.06677 D25 -1.07900 0.00061 0.00090 0.01128 0.01218 -1.06683 D26 1.04938 -0.00006 0.00098 0.00723 0.00820 1.05758 D27 -3.13123 -0.00063 0.00120 0.00480 0.00600 -3.12522 D28 -0.12653 -0.00052 -0.01498 -0.05782 -0.07281 -0.19934 D29 -2.33110 0.00031 -0.01340 -0.05478 -0.06821 -2.39931 D30 1.95414 -0.00119 -0.01298 -0.05755 -0.07049 1.88365 D31 3.10927 0.00028 -0.00005 0.03509 0.03506 -3.13886 D32 1.02468 -0.00011 0.00009 0.03072 0.03081 1.05549 D33 -1.09447 0.00051 -0.00007 0.03776 0.03770 -1.05677 D34 -1.13456 0.00024 -0.00031 0.03558 0.03527 -1.09929 D35 3.06404 -0.00016 -0.00017 0.03120 0.03103 3.09506 D36 0.94489 0.00046 -0.00032 0.03824 0.03792 0.98281 D37 0.93532 0.00088 -0.00196 0.03322 0.03126 0.96658 D38 -1.14926 0.00048 -0.00182 0.02884 0.02701 -1.12226 D39 3.01477 0.00111 -0.00198 0.03588 0.03390 3.04867 Item Value Threshold Converged? Maximum Force 0.004358 0.000015 NO RMS Force 0.000993 0.000010 NO Maximum Displacement 0.104752 0.000060 NO RMS Displacement 0.023868 0.000040 NO Predicted change in Energy=-1.911718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417560 -0.870491 -1.237038 2 1 0 1.301522 -1.507200 -1.196250 3 1 0 -0.489986 -1.471733 -1.251009 4 1 0 0.451621 -0.231796 -2.119970 5 6 0 0.372786 -0.852191 1.224326 6 1 0 1.255552 -1.492252 1.235892 7 1 0 0.377707 -0.213641 2.109742 8 1 0 -0.524618 -1.469896 1.197068 9 6 0 1.583364 0.918577 0.006060 10 1 0 1.569654 1.532850 -0.894823 11 1 0 1.541820 1.552590 0.893134 12 1 0 2.491914 0.315997 0.026123 13 6 0 -0.899864 0.886279 -0.056010 14 1 0 -0.875301 1.499932 0.845543 15 1 0 -0.767918 1.502560 -0.949409 16 8 0 -2.010710 0.097250 -0.184883 17 1 0 -2.526349 0.070718 0.630575 18 7 0 0.394699 0.004171 -0.002802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.088727 1.792696 0.000000 4 H 1.090257 1.789481 1.783020 0.000000 5 C 2.461840 2.674094 2.693602 3.402267 0.000000 6 H 2.684064 2.432622 3.038420 3.673807 1.090452 7 H 3.410862 3.668284 3.691928 4.230396 1.091664 8 H 2.678032 3.010672 2.448322 3.672693 1.089787 9 C 2.470861 2.722016 3.404788 2.669120 2.466838 10 H 2.687095 3.066701 3.660123 2.421767 3.407595 11 H 3.416565 3.712894 4.227542 3.667610 2.694309 12 H 2.703012 2.497054 3.703886 3.011410 2.700196 13 C 2.493325 3.446010 2.675115 2.708603 2.506228 14 H 3.409917 4.236781 3.657155 3.681558 2.689551 15 H 2.668232 3.660897 3.002437 2.421875 3.401645 16 O 2.817809 3.816805 2.431240 3.148953 2.927176 17 H 3.611156 4.525451 3.172741 4.065134 3.099885 18 N 1.512909 2.128588 2.125789 2.131038 1.496556 6 7 8 9 10 6 H 0.000000 7 H 1.780188 0.000000 8 H 1.780733 1.795923 0.000000 9 C 2.726177 2.676005 3.401013 0.000000 10 H 3.713468 3.674013 4.216451 1.090462 0.000000 11 H 3.077416 2.440259 3.673957 1.091146 1.788282 12 H 2.502378 3.015270 3.695942 1.090398 1.783097 13 C 3.460092 2.744539 2.694917 2.484213 2.687039 14 H 3.694059 2.470742 3.011051 2.662281 3.001293 15 H 4.223609 3.690015 3.674515 2.604321 2.338406 16 O 3.900459 3.326634 2.564021 3.691667 3.922240 17 H 4.136672 3.271443 2.588694 4.242479 4.608894 18 N 2.124785 2.123811 2.111327 1.499714 2.124401 11 12 13 14 15 11 H 0.000000 12 H 1.784250 0.000000 13 C 2.703084 3.440367 0.000000 14 H 2.418163 3.662143 1.090858 0.000000 15 H 2.955057 3.603624 1.093332 1.798163 0.000000 16 O 3.987556 4.512870 1.368633 2.078088 2.025816 17 H 4.337612 5.060483 1.944735 2.194271 2.763802 18 N 2.125133 2.120468 1.567430 2.137730 2.119650 16 17 18 16 O 0.000000 17 H 0.965173 0.000000 18 N 2.414085 2.989668 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 -0.422727 -0.076088 -1.507494 2 1 0 -1.326724 0.408041 -1.877438 3 1 0 0.465860 0.422010 -1.891731 4 1 0 -0.411269 -1.127396 -1.796080 5 6 0 -0.449312 1.451136 0.423188 6 1 0 -1.351364 1.919649 0.028366 7 1 0 -0.460388 1.507278 1.513352 8 1 0 0.429022 1.953319 0.018247 9 6 0 -1.568592 -0.741705 0.577956 10 1 0 -1.509635 -1.783191 0.260247 11 1 0 -1.533433 -0.679023 1.666732 12 1 0 -2.495497 -0.298168 0.213140 13 6 0 0.913211 -0.650230 0.517921 14 1 0 0.881271 -0.565429 1.605008 15 1 0 0.826487 -1.694767 0.206800 16 8 0 2.002477 -0.069095 -0.072788 17 1 0 2.493017 0.483476 0.548175 18 7 0 -0.408949 0.015469 0.002580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511867 2.6775996 2.6689421 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 284.8207700768 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.010981 -0.005605 0.001223 Ang= 1.42 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) = -289.394429926 A.U. after 12 cycles NFock= 12 Conv=0.27D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253564 0.000050692 0.001620438 2 1 0.000112402 0.000226519 -0.000136388 3 1 0.000215067 0.000127767 0.000114260 4 1 0.000464428 0.000142277 -0.000009411 5 6 0.000106793 -0.002018730 0.002425668 6 1 0.000226877 0.000261259 -0.000659029 7 1 -0.000654480 -0.000060951 -0.000289966 8 1 0.000093372 0.000331513 0.000687055 9 6 0.001148892 0.000100262 0.000944819 10 1 0.000069287 0.000066766 0.000026071 11 1 0.000240729 0.000019385 -0.000100704 12 1 0.000073889 0.000139399 0.000055131 13 6 0.005574343 -0.001641580 -0.001842090 14 1 0.000028107 0.001562337 0.001302020 15 1 -0.000408434 0.000338650 0.000436198 16 8 -0.001577825 -0.001250084 -0.000937877 17 1 -0.000376668 -0.000397985 0.001517672 18 7 -0.005590344 0.002002504 -0.005153866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005590344 RMS 0.001540666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003472927 RMS 0.000733048 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 DE= -2.93D-04 DEPred=-1.91D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 7.7179D-01 5.7540D-01 Trust test= 1.53D+00 RLast= 1.92D-01 DXMaxT set to 5.75D-01 ITU= 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00051 0.00205 0.00241 0.00281 0.00583 Eigenvalues --- 0.04524 0.04644 0.05170 0.05757 0.05799 Eigenvalues --- 0.05831 0.05850 0.05863 0.05891 0.06326 Eigenvalues --- 0.06677 0.11059 0.13564 0.14540 0.14797 Eigenvalues --- 0.15465 0.15994 0.16000 0.16000 0.16006 Eigenvalues --- 0.16024 0.16059 0.16107 0.16286 0.16465 Eigenvalues --- 0.25143 0.29693 0.31083 0.31886 0.33845 Eigenvalues --- 0.34064 0.34744 0.34758 0.34764 0.34770 Eigenvalues --- 0.34831 0.34838 0.34862 0.34991 0.35172 Eigenvalues --- 0.38505 0.50283 0.53888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.14710431D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.46310 -1.46310 Iteration 1 RMS(Cart)= 0.04695987 RMS(Int)= 0.00179362 Iteration 2 RMS(Cart)= 0.00174468 RMS(Int)= 0.00002984 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00002954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 -0.00005 -0.00005 -0.00028 -0.00032 2.05978 R2 2.05740 -0.00025 -0.00025 -0.00005 -0.00030 2.05710 R3 2.06029 0.00011 0.00005 0.00067 0.00072 2.06101 R4 2.85898 -0.00160 -0.00629 -0.00508 -0.01137 2.84762 R5 2.06066 0.00002 0.00043 -0.00084 -0.00041 2.06024 R6 2.06295 -0.00027 -0.00096 -0.00044 -0.00140 2.06155 R7 2.05940 -0.00028 -0.00066 -0.00173 -0.00239 2.05701 R8 2.82808 0.00263 0.00883 0.01142 0.02025 2.84833 R9 2.06068 0.00001 0.00029 0.00013 0.00043 2.06110 R10 2.06197 -0.00008 -0.00015 -0.00070 -0.00085 2.06111 R11 2.06055 -0.00001 0.00006 -0.00032 -0.00027 2.06029 R12 2.83405 0.00142 0.00203 0.00725 0.00929 2.84333 R13 2.06142 0.00196 0.00605 0.00448 0.01052 2.07195 R14 2.06610 -0.00021 -0.00246 0.00142 -0.00104 2.06506 R15 2.58634 0.00248 -0.00251 0.01329 0.01078 2.59712 R16 2.96201 -0.00347 0.00396 -0.02980 -0.02585 2.93617 R17 1.82391 0.00149 0.00398 0.00171 0.00569 1.82960 A1 1.93249 0.00011 0.00149 -0.00007 0.00141 1.93390 A2 1.92529 -0.00015 -0.00312 -0.00366 -0.00679 1.91851 A3 1.89588 -0.00003 0.00127 0.00015 0.00142 1.89730 A4 1.91683 0.00025 0.00127 0.00390 0.00517 1.92200 A5 1.89351 -0.00001 0.00093 -0.00100 -0.00007 1.89344 A6 1.89912 -0.00018 -0.00184 0.00071 -0.00113 1.89799 A7 1.90825 0.00064 0.00296 0.00701 0.00992 1.91817 A8 1.91155 0.00027 -0.00121 0.00980 0.00864 1.92018 A9 1.90998 -0.00109 -0.00450 -0.00962 -0.01412 1.89587 A10 1.93429 -0.00053 -0.00576 -0.00343 -0.00917 1.92512 A11 1.90739 -0.00017 -0.00156 -0.00380 -0.00537 1.90202 A12 1.89219 0.00086 0.01006 -0.00023 0.00986 1.90205 A13 1.92180 -0.00016 -0.00064 -0.00015 -0.00079 1.92101 A14 1.91450 -0.00011 -0.00054 -0.00022 -0.00077 1.91373 A15 1.90564 0.00006 0.00057 -0.00105 -0.00048 1.90516 A16 1.91545 -0.00024 -0.00087 -0.00038 -0.00126 1.91419 A17 1.90594 0.00030 0.00234 0.00016 0.00250 1.90844 A18 1.90030 0.00015 -0.00084 0.00166 0.00083 1.90113 A19 1.93427 -0.00050 0.00033 -0.00905 -0.00875 1.92552 A20 2.00469 -0.00004 0.00200 -0.00453 -0.00254 2.00215 A21 1.84412 0.00012 -0.00361 0.00507 0.00144 1.84556 A22 1.92407 0.00033 -0.01039 0.00989 -0.00053 1.92354 A23 1.81861 0.00104 0.00334 0.01183 0.01518 1.83379 A24 1.92741 -0.00087 0.00910 -0.01213 -0.00304 1.92437 A25 1.94971 -0.00032 -0.00196 -0.00333 -0.00529 1.94442 A26 1.91594 -0.00003 -0.00028 -0.00262 -0.00303 1.91291 A27 1.92340 -0.00024 0.00035 -0.00078 -0.00060 1.92280 A28 1.88614 0.00070 0.00841 0.00871 0.01710 1.90324 A29 1.93441 -0.00026 -0.00848 -0.00988 -0.01837 1.91604 A30 1.91535 -0.00032 0.00272 -0.00128 0.00141 1.91676 A31 1.88776 0.00018 -0.00222 0.00645 0.00417 1.89192 D1 -1.02740 0.00006 0.03192 0.01592 0.04785 -0.97955 D2 1.10794 -0.00045 0.02133 0.00129 0.02259 1.13053 D3 -3.11586 0.00005 0.02379 0.01376 0.03756 -3.07830 D4 1.07446 0.00017 0.03501 0.01532 0.05035 1.12481 D5 -3.07339 -0.00034 0.02442 0.00070 0.02509 -3.04830 D6 -1.01400 0.00016 0.02688 0.01317 0.04006 -0.97394 D7 -3.12386 0.00036 0.03602 0.01984 0.05587 -3.06798 D8 -0.98852 -0.00014 0.02543 0.00521 0.03062 -0.95791 D9 1.07087 0.00035 0.02789 0.01769 0.04558 1.11645 D10 1.03179 -0.00030 0.03620 0.00065 0.03686 1.06865 D11 -1.09699 0.00020 0.04160 0.00993 0.05148 -1.04551 D12 3.10231 0.00034 0.04793 0.00894 0.05683 -3.12404 D13 3.12090 -0.00027 0.03614 0.00110 0.03730 -3.12499 D14 0.99212 0.00022 0.04154 0.01038 0.05191 1.04403 D15 -1.09176 0.00036 0.04788 0.00939 0.05727 -1.03450 D16 -1.05222 -0.00050 0.03431 -0.00547 0.02888 -1.02334 D17 3.10219 0.00000 0.03970 0.00380 0.04349 -3.13751 D18 1.01830 0.00014 0.04604 0.00282 0.04885 1.06715 D19 1.02303 0.00039 0.01700 0.02887 0.04584 1.06887 D20 -3.13575 0.00002 0.01118 0.01844 0.02963 -3.10611 D21 -1.03537 -0.00042 0.00797 0.01500 0.02297 -1.01239 D22 3.12517 0.00042 0.01798 0.02815 0.04610 -3.11191 D23 -1.03361 0.00004 0.01217 0.01772 0.02989 -1.00371 D24 1.06677 -0.00040 0.00895 0.01427 0.02324 1.09001 D25 -1.06683 0.00040 0.01781 0.02877 0.04656 -1.02027 D26 1.05758 0.00002 0.01200 0.01834 0.03035 1.08794 D27 -3.12522 -0.00042 0.00878 0.01490 0.02370 -3.10153 D28 -0.19934 -0.00030 -0.10653 0.20012 0.09360 -0.10574 D29 -2.39931 0.00013 -0.09980 0.20768 0.10786 -2.29145 D30 1.88365 -0.00082 -0.10313 0.19460 0.09150 1.97514 D31 -3.13886 0.00011 0.05129 0.01851 0.06980 -3.06906 D32 1.05549 -0.00008 0.04508 0.01721 0.06225 1.11774 D33 -1.05677 0.00032 0.05516 0.02605 0.08124 -0.97553 D34 -1.09929 0.00006 0.05161 0.01575 0.06735 -1.03193 D35 3.09506 -0.00013 0.04539 0.01444 0.05981 -3.12831 D36 0.98281 0.00027 0.05548 0.02329 0.07879 1.06160 D37 0.96658 0.00060 0.04573 0.02805 0.07378 1.04036 D38 -1.12226 0.00041 0.03951 0.02674 0.06624 -1.05602 D39 3.04867 0.00081 0.04960 0.03559 0.08522 3.13389 Item Value Threshold Converged? Maximum Force 0.003473 0.000015 NO RMS Force 0.000733 0.000010 NO Maximum Displacement 0.164959 0.000060 NO RMS Displacement 0.046557 0.000040 NO Predicted change in Energy=-2.549345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431863 -0.871082 -1.246778 2 1 0 1.300082 -1.526249 -1.175856 3 1 0 -0.487778 -1.451626 -1.293830 4 1 0 0.518464 -0.233362 -2.127291 5 6 0 0.368119 -0.862308 1.215417 6 1 0 1.284784 -1.452029 1.239203 7 1 0 0.316039 -0.221135 2.096495 8 1 0 -0.497696 -1.520850 1.175847 9 6 0 1.577860 0.916434 0.014002 10 1 0 1.559413 1.561509 -0.865282 11 1 0 1.545319 1.520158 0.921786 12 1 0 2.485784 0.312876 0.006909 13 6 0 -0.901125 0.874405 -0.068003 14 1 0 -0.843843 1.536996 0.803687 15 1 0 -0.816642 1.453295 -0.990999 16 8 0 -2.018151 0.074828 -0.109586 17 1 0 -2.542610 0.158011 0.699982 18 7 0 0.383570 0.001853 -0.019431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089990 0.000000 3 H 1.088570 1.793302 0.000000 4 H 1.090637 1.785417 1.786435 0.000000 5 C 2.463036 2.650954 2.715911 3.404684 0.000000 6 H 2.691668 2.416247 3.091639 3.661377 1.090235 7 H 3.407833 3.657861 3.695204 4.228652 1.090924 8 H 2.674956 2.960159 2.470667 3.687944 1.088521 9 C 2.469431 2.731230 3.403673 2.651318 2.463898 10 H 2.708211 3.114154 3.667919 2.428540 3.409308 11 H 3.414745 3.706863 4.227759 3.664169 2.673605 12 H 2.681806 2.487409 3.694247 2.953563 2.706669 13 C 2.492607 3.440318 2.661565 2.735516 2.504859 14 H 3.410376 4.230658 3.668545 3.685197 2.719381 15 H 2.650833 3.659559 2.939120 2.432793 3.410858 16 O 2.861908 3.835499 2.464658 3.255846 2.885852 17 H 3.700863 4.595843 3.284593 4.185310 3.127150 18 N 1.506893 2.124242 2.120363 2.125228 1.507270 6 7 8 9 10 6 H 0.000000 7 H 1.785642 0.000000 8 H 1.784932 1.788579 0.000000 9 C 2.682653 2.687570 3.405608 0.000000 10 H 3.685877 3.673680 4.230702 1.090689 0.000000 11 H 3.000421 2.433757 3.672354 1.090694 1.787602 12 H 2.464922 3.059303 3.691899 1.090257 1.782685 13 C 3.449533 2.714175 2.728949 2.480697 2.676194 14 H 3.695267 2.471377 3.099797 2.621706 2.926038 15 H 4.222642 3.690434 3.693574 2.651771 2.381839 16 O 3.880709 3.225342 2.551531 3.695250 3.947184 17 H 4.187115 3.204040 2.688251 4.245473 4.609387 18 N 2.123704 2.128716 2.126956 1.504627 2.128520 11 12 13 14 15 11 H 0.000000 12 H 1.782976 0.000000 13 C 2.716942 3.433960 0.000000 14 H 2.392139 3.635896 1.096426 0.000000 15 H 3.040079 3.633511 1.092783 1.796843 0.000000 16 O 3.981335 4.511726 1.374336 2.085905 2.029947 17 H 4.314604 5.078295 1.948715 2.190471 2.741558 18 N 2.130916 2.125261 1.553753 2.130899 2.119231 16 17 18 16 O 0.000000 17 H 0.968181 0.000000 18 N 2.404521 3.017361 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 -0.481691 0.043818 -1.505619 2 1 0 -1.369596 0.606631 -1.793619 3 1 0 0.419039 0.519693 -1.889305 4 1 0 -0.553179 -0.978974 -1.877472 5 6 0 -0.403989 1.414538 0.539285 6 1 0 -1.338528 1.895650 0.249837 7 1 0 -0.326944 1.376903 1.626834 8 1 0 0.440541 1.958010 0.119420 9 6 0 -1.564097 -0.759018 0.563665 10 1 0 -1.530353 -1.784819 0.194617 11 1 0 -1.507607 -0.751131 1.652867 12 1 0 -2.490506 -0.283503 0.240692 13 6 0 0.911860 -0.713369 0.417340 14 1 0 0.880216 -0.776504 1.511490 15 1 0 0.840410 -1.711106 -0.022648 16 8 0 2.003045 -0.048391 -0.088543 17 1 0 2.534353 0.347258 0.617537 18 7 0 -0.399244 0.007599 -0.001419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534733 2.6740701 2.6683460 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 284.7126472506 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999083 -0.040611 -0.011982 0.006402 Ang= -4.91 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) = -289.394496462 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000172034 0.000245507 -0.000820902 2 1 -0.000093235 -0.000188700 0.000007144 3 1 -0.000093315 -0.000273813 -0.000004401 4 1 -0.000186850 -0.000085100 -0.000087541 5 6 -0.000177574 0.000245840 -0.000532695 6 1 -0.000162289 0.000088893 0.000261136 7 1 0.000380593 0.000106963 0.000096072 8 1 -0.000402965 0.000190611 -0.000666700 9 6 -0.000146673 0.000292602 -0.000522430 10 1 -0.000069841 0.000009053 -0.000053307 11 1 -0.000194896 -0.000055364 0.000048286 12 1 -0.000198077 -0.000182303 -0.000088758 13 6 0.001507898 0.000885006 0.000956303 14 1 -0.000477810 -0.000833236 -0.001353836 15 1 0.001026480 0.000407985 -0.000437078 16 8 -0.001132945 -0.000227273 0.001429612 17 1 0.001563975 -0.001099758 -0.000978353 18 7 -0.000970442 0.000473086 0.002747448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747448 RMS 0.000714712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964004 RMS 0.000624683 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -6.65D-05 DEPred=-2.55D-04 R= 2.61D-01 Trust test= 2.61D-01 RLast= 3.53D-01 DXMaxT set to 5.75D-01 ITU= 0 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00054 0.00239 0.00253 0.00281 0.00582 Eigenvalues --- 0.04658 0.04822 0.05057 0.05774 0.05787 Eigenvalues --- 0.05839 0.05877 0.05878 0.05883 0.06127 Eigenvalues --- 0.06618 0.11130 0.13761 0.14535 0.14690 Eigenvalues --- 0.15642 0.15994 0.16000 0.16000 0.16006 Eigenvalues --- 0.16023 0.16069 0.16105 0.16305 0.16675 Eigenvalues --- 0.25544 0.29007 0.31109 0.31897 0.33550 Eigenvalues --- 0.34010 0.34746 0.34751 0.34761 0.34764 Eigenvalues --- 0.34827 0.34838 0.34840 0.35018 0.35172 Eigenvalues --- 0.39812 0.50190 0.54914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-8.27811579D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.21289 2.25873 -1.47162 Iteration 1 RMS(Cart)= 0.03013380 RMS(Int)= 0.00403932 Iteration 2 RMS(Cart)= 0.00394433 RMS(Int)= 0.00005259 Iteration 3 RMS(Cart)= 0.00004479 RMS(Int)= 0.00001889 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00004 0.00021 -0.00002 0.00019 2.05997 R2 2.05710 0.00023 -0.00001 0.00039 0.00038 2.05748 R3 2.06101 0.00001 -0.00051 0.00042 -0.00010 2.06091 R4 2.84762 0.00090 0.00262 -0.00178 0.00084 2.84846 R5 2.06024 -0.00018 0.00075 -0.00058 0.00018 2.06042 R6 2.06155 0.00012 0.00014 0.00039 0.00054 2.06208 R7 2.05701 0.00023 0.00122 -0.00015 0.00106 2.05807 R8 2.84833 -0.00105 -0.00706 -0.00019 -0.00725 2.84108 R9 2.06110 0.00005 -0.00004 0.00004 0.00000 2.06110 R10 2.06111 0.00002 0.00052 -0.00029 0.00024 2.06135 R11 2.06029 -0.00006 0.00027 -0.00005 0.00022 2.06051 R12 2.84333 -0.00046 -0.00526 0.00245 -0.00282 2.84052 R13 2.07195 -0.00160 -0.00220 -0.00086 -0.00306 2.06889 R14 2.06506 0.00066 -0.00166 0.00051 -0.00115 2.06391 R15 2.59712 0.00041 -0.01101 0.00391 -0.00710 2.59002 R16 2.93617 -0.00253 0.02432 -0.00931 0.01501 2.95118 R17 1.82960 -0.00176 -0.00047 -0.00095 -0.00142 1.82818 A1 1.93390 -0.00019 0.00039 -0.00115 -0.00076 1.93314 A2 1.91851 0.00000 0.00221 -0.00126 0.00094 1.91945 A3 1.89730 0.00010 0.00017 0.00089 0.00106 1.89835 A4 1.92200 -0.00012 -0.00279 0.00125 -0.00154 1.92046 A5 1.89344 0.00004 0.00100 -0.00155 -0.00055 1.89289 A6 1.89799 0.00019 -0.00096 0.00186 0.00090 1.89889 A7 1.91817 -0.00026 -0.00484 0.00191 -0.00293 1.91524 A8 1.92018 0.00032 -0.00802 0.00337 -0.00463 1.91556 A9 1.89587 0.00051 0.00659 -0.00226 0.00434 1.90020 A10 1.92512 0.00051 0.00142 0.00124 0.00268 1.92780 A11 1.90202 0.00007 0.00266 -0.00024 0.00243 1.90444 A12 1.90205 -0.00117 0.00235 -0.00416 -0.00179 1.90026 A13 1.92101 0.00013 -0.00002 -0.00034 -0.00037 1.92064 A14 1.91373 0.00015 0.00006 -0.00029 -0.00023 1.91350 A15 1.90516 -0.00001 0.00095 -0.00087 0.00008 1.90524 A16 1.91419 0.00028 0.00011 -0.00011 0.00000 1.91419 A17 1.90844 -0.00022 0.00038 -0.00060 -0.00022 1.90823 A18 1.90113 -0.00033 -0.00149 0.00224 0.00075 1.90188 A19 1.92552 -0.00028 0.00722 -0.00331 0.00392 1.92944 A20 2.00215 0.00056 0.00401 -0.00101 0.00299 2.00514 A21 1.84556 0.00096 -0.00477 0.00154 -0.00323 1.84233 A22 1.92354 0.00144 -0.01003 0.00249 -0.00758 1.91596 A23 1.83379 0.00017 -0.00859 0.00209 -0.00647 1.82732 A24 1.92437 -0.00296 0.01155 -0.00161 0.00993 1.93430 A25 1.94442 0.00008 0.00219 0.00109 0.00329 1.94770 A26 1.91291 0.00007 0.00210 -0.00119 0.00083 1.91375 A27 1.92280 -0.00005 0.00082 0.00127 0.00210 1.92490 A28 1.90324 -0.00029 -0.00500 -0.00053 -0.00553 1.89771 A29 1.91604 0.00041 0.00593 -0.00062 0.00531 1.92135 A30 1.91676 -0.00026 0.00162 -0.00362 -0.00207 1.91469 A31 1.89192 0.00012 -0.00551 0.00473 -0.00078 1.89115 D1 -0.97955 -0.00026 -0.00556 0.00275 -0.00280 -0.98235 D2 1.13053 0.00026 0.00367 0.00203 0.00568 1.13621 D3 -3.07830 0.00020 -0.00563 0.00823 0.00261 -3.07569 D4 1.12481 -0.00041 -0.00442 0.00098 -0.00343 1.12138 D5 -3.04830 0.00011 0.00481 0.00025 0.00505 -3.04325 D6 -0.97394 0.00005 -0.00449 0.00646 0.00198 -0.97196 D7 -3.06798 -0.00042 -0.00775 0.00267 -0.00508 -3.07306 D8 -0.95791 0.00010 0.00147 0.00194 0.00340 -0.95451 D9 1.11645 0.00004 -0.00783 0.00815 0.00033 1.11678 D10 1.06865 0.00016 0.00740 -0.00723 0.00017 1.06882 D11 -1.04551 -0.00008 0.00132 -0.00765 -0.00635 -1.05186 D12 -3.12404 -0.00031 0.00348 -0.01086 -0.00738 -3.13142 D13 -3.12499 0.00020 0.00700 -0.00640 0.00061 -3.12438 D14 1.04403 -0.00004 0.00092 -0.00682 -0.00591 1.03812 D15 -1.03450 -0.00028 0.00308 -0.01003 -0.00694 -1.04143 D16 -1.02334 0.00016 0.01178 -0.00753 0.00426 -1.01908 D17 -3.13751 -0.00008 0.00570 -0.00795 -0.00226 -3.13977 D18 1.06715 -0.00031 0.00786 -0.01116 -0.00329 1.06386 D19 1.06887 -0.00021 -0.01899 0.01545 -0.00354 1.06533 D20 -3.10611 0.00011 -0.01208 0.01438 0.00228 -3.10383 D21 -1.01239 0.00010 -0.01007 0.01248 0.00243 -1.00996 D22 -3.11191 -0.00019 -0.01820 0.01413 -0.00408 -3.11599 D23 -1.00371 0.00013 -0.01129 0.01306 0.00175 -1.00196 D24 1.09001 0.00012 -0.00929 0.01116 0.00190 1.09191 D25 -1.02027 -0.00019 -0.01873 0.01498 -0.00375 -1.02402 D26 1.08794 0.00013 -0.01182 0.01391 0.00207 1.09001 D27 -3.10153 0.00012 -0.00982 0.01201 0.00222 -3.09931 D28 -0.10574 -0.00010 -0.18082 -0.03245 -0.21326 -0.31900 D29 -2.29145 -0.00134 -0.18527 -0.02927 -0.21459 -2.50605 D30 1.97514 -0.00065 -0.17575 -0.03232 -0.20804 1.76711 D31 -3.06906 -0.00032 -0.00335 0.00569 0.00238 -3.06668 D32 1.11774 -0.00007 -0.00366 0.00968 0.00600 1.12374 D33 -0.97553 -0.00048 -0.00846 0.00970 0.00124 -0.97429 D34 -1.03193 -0.00014 -0.00110 0.00358 0.00248 -1.02945 D35 -3.12831 0.00011 -0.00142 0.00757 0.00611 -3.12221 D36 1.06160 -0.00030 -0.00622 0.00759 0.00134 1.06294 D37 1.04036 0.00014 -0.01208 0.00689 -0.00515 1.03521 D38 -1.05602 0.00040 -0.01239 0.01088 -0.00153 -1.05755 D39 3.13389 -0.00001 -0.01719 0.01090 -0.00629 3.12760 Item Value Threshold Converged? Maximum Force 0.002964 0.000015 NO RMS Force 0.000625 0.000010 NO Maximum Displacement 0.207122 0.000060 NO RMS Displacement 0.032016 0.000040 NO Predicted change in Energy=-2.912814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426517 -0.868008 -1.245419 2 1 0 1.288338 -1.531617 -1.173422 3 1 0 -0.498422 -1.440414 -1.292971 4 1 0 0.518291 -0.232433 -2.126895 5 6 0 0.354279 -0.853489 1.214467 6 1 0 1.262730 -1.455576 1.246465 7 1 0 0.305827 -0.212464 2.096211 8 1 0 -0.517482 -1.504693 1.168966 9 6 0 1.580242 0.915921 0.015253 10 1 0 1.566107 1.558804 -0.865713 11 1 0 1.547392 1.522468 0.921293 12 1 0 2.486557 0.309706 0.011956 13 6 0 -0.903244 0.888917 -0.075911 14 1 0 -0.842589 1.553604 0.791914 15 1 0 -0.807357 1.458760 -1.002697 16 8 0 -2.028037 0.107388 -0.126321 17 1 0 -2.459634 0.048406 0.737490 18 7 0 0.383937 0.006446 -0.018394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090090 0.000000 3 H 1.088771 1.793076 0.000000 4 H 1.090586 1.786047 1.785596 0.000000 5 C 2.460989 2.652233 2.712716 3.402545 0.000000 6 H 2.693320 2.421216 3.090408 3.664673 1.090329 7 H 3.407462 3.660054 3.693404 4.228495 1.091207 8 H 2.669412 2.957785 2.462850 3.681599 1.089084 9 C 2.470380 2.736531 3.403617 2.652406 2.464124 10 H 2.707815 3.118100 3.666080 2.428380 3.408054 11 H 3.415462 3.712463 4.226937 3.664721 2.674816 12 H 2.685474 2.496262 3.698089 2.956801 2.710289 13 C 2.494554 3.444786 2.659116 2.735823 2.506475 14 H 3.409628 4.233437 3.664606 3.682577 2.721238 15 H 2.644845 3.655604 2.930001 2.425139 3.407595 16 O 2.868556 3.844620 2.469106 3.256004 2.897658 17 H 3.619615 4.493924 3.191506 4.141451 2.993164 18 N 1.507340 2.125481 2.120497 2.126239 1.503434 6 7 8 9 10 6 H 0.000000 7 H 1.784113 0.000000 8 H 1.782575 1.790943 0.000000 9 C 2.690854 2.688452 3.404537 0.000000 10 H 3.693213 3.674057 4.226852 1.090688 0.000000 11 H 3.009239 2.435551 3.672704 1.090820 1.787474 12 H 2.477496 3.061432 3.695263 1.090374 1.782632 13 C 3.454963 2.719008 2.725417 2.485306 2.677729 14 H 3.700561 2.477710 3.098555 2.622967 2.923966 15 H 4.223428 3.692614 3.685404 2.651702 2.379518 16 O 3.893141 3.238653 2.560928 3.700465 3.946033 17 H 4.046853 3.092241 2.523935 4.194616 4.588916 18 N 2.123595 2.127341 2.122716 1.503138 2.127273 11 12 13 14 15 11 H 0.000000 12 H 1.783176 0.000000 13 C 2.720556 3.440053 0.000000 14 H 2.393683 3.638521 1.094809 0.000000 15 H 3.041486 3.633141 1.092176 1.797460 0.000000 16 O 3.985428 4.521240 1.370578 2.083262 2.020965 17 H 4.273512 5.005945 1.946902 2.209845 2.783409 18 N 2.129546 2.124595 1.561697 2.134166 2.120671 16 17 18 16 O 0.000000 17 H 0.967431 0.000000 18 N 2.416496 2.942621 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 -0.475181 -0.236609 -1.488276 2 1 0 -1.359095 0.263712 -1.884093 3 1 0 0.429739 0.157974 -1.947455 4 1 0 -0.545233 -1.310747 -1.663484 5 6 0 -0.402587 1.488934 0.264920 6 1 0 -1.331008 1.916322 -0.114804 7 1 0 -0.332377 1.657300 1.340772 8 1 0 0.446503 1.939535 -0.247046 9 6 0 -1.567562 -0.640322 0.690370 10 1 0 -1.531517 -1.716722 0.518134 11 1 0 -1.514119 -0.430768 1.759538 12 1 0 -2.493987 -0.234839 0.282653 13 6 0 0.913570 -0.625418 0.547160 14 1 0 0.875542 -0.486276 1.632425 15 1 0 0.837171 -1.685003 0.293603 16 8 0 2.011109 -0.079783 -0.066172 17 1 0 2.440415 0.581399 0.494594 18 7 0 -0.402907 0.009553 -0.002930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5508528 2.6723472 2.6648626 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 284.7087260881 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995557 0.094140 0.001770 0.000000 Ang= 10.81 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) = -289.394669946 A.U. after 13 cycles NFock= 13 Conv=0.27D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065897 0.000008145 -0.000417616 2 1 -0.000031462 -0.000077161 -0.000032124 3 1 -0.000006221 -0.000116806 -0.000020758 4 1 -0.000043113 -0.000036926 -0.000027689 5 6 0.000080442 -0.000304145 0.000268328 6 1 -0.000104534 0.000096032 0.000113694 7 1 0.000186240 0.000082501 0.000020049 8 1 -0.000058430 0.000038915 -0.000297755 9 6 0.000246167 0.000189775 -0.000141789 10 1 -0.000060619 -0.000006448 -0.000065146 11 1 -0.000130742 -0.000035855 0.000005898 12 1 -0.000150082 -0.000118942 -0.000044645 13 6 0.002752436 -0.000419546 0.000662446 14 1 -0.000366144 -0.000141856 -0.000379968 15 1 -0.000171779 0.000323503 -0.000081703 16 8 -0.000585872 -0.000854038 0.000335508 17 1 0.000215273 0.000283298 -0.000456092 18 7 -0.001837457 0.001089555 0.000559361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752436 RMS 0.000540103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979323 RMS 0.000277164 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.73D-04 DEPred=-2.91D-04 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 9.6771D-01 1.1068D+00 Trust test= 5.96D-01 RLast= 3.69D-01 DXMaxT set to 9.68D-01 ITU= 1 0 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00197 0.00239 0.00280 0.00343 0.00570 Eigenvalues --- 0.04610 0.04788 0.05077 0.05764 0.05788 Eigenvalues --- 0.05831 0.05854 0.05867 0.05882 0.06183 Eigenvalues --- 0.06633 0.11157 0.13803 0.14538 0.14691 Eigenvalues --- 0.15632 0.15994 0.16000 0.16001 0.16006 Eigenvalues --- 0.16025 0.16071 0.16104 0.16359 0.16685 Eigenvalues --- 0.25201 0.29181 0.31215 0.31899 0.33510 Eigenvalues --- 0.34013 0.34746 0.34753 0.34761 0.34764 Eigenvalues --- 0.34828 0.34838 0.34841 0.35014 0.35172 Eigenvalues --- 0.39351 0.50138 0.54870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.38836272D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89904 0.21429 -0.54800 0.43467 Iteration 1 RMS(Cart)= 0.01036843 RMS(Int)= 0.00032803 Iteration 2 RMS(Cart)= 0.00033370 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 0.00002 -0.00004 0.00006 0.00002 2.05999 R2 2.05748 0.00007 0.00000 -0.00005 -0.00005 2.05743 R3 2.06091 0.00000 0.00008 -0.00009 -0.00002 2.06089 R4 2.84846 0.00053 0.00049 0.00165 0.00215 2.85061 R5 2.06042 -0.00014 -0.00019 -0.00025 -0.00044 2.05998 R6 2.06208 0.00006 0.00007 -0.00009 -0.00002 2.06206 R7 2.05807 0.00004 -0.00018 0.00002 -0.00016 2.05791 R8 2.84108 0.00013 0.00040 0.00188 0.00228 2.84336 R9 2.06110 0.00005 -0.00004 0.00018 0.00014 2.06124 R10 2.06135 -0.00001 -0.00008 0.00003 -0.00005 2.06130 R11 2.06051 -0.00006 -0.00007 -0.00016 -0.00023 2.06027 R12 2.84052 -0.00006 0.00073 -0.00040 0.00033 2.84085 R13 2.06889 -0.00041 -0.00030 -0.00046 -0.00075 2.06814 R14 2.06391 0.00022 0.00073 0.00053 0.00126 2.06517 R15 2.59002 0.00063 0.00268 0.00104 0.00373 2.59374 R16 2.95118 -0.00198 -0.00562 -0.00579 -0.01141 2.93977 R17 1.82818 -0.00052 -0.00039 -0.00055 -0.00095 1.82723 A1 1.93314 -0.00010 -0.00021 -0.00066 -0.00087 1.93227 A2 1.91945 -0.00003 0.00006 0.00000 0.00007 1.91951 A3 1.89835 0.00007 -0.00032 0.00003 -0.00029 1.89806 A4 1.92046 -0.00005 0.00036 -0.00020 0.00017 1.92062 A5 1.89289 0.00006 -0.00023 0.00100 0.00077 1.89366 A6 1.89889 0.00006 0.00033 -0.00015 0.00018 1.89906 A7 1.91524 -0.00009 0.00054 -0.00082 -0.00028 1.91496 A8 1.91556 0.00010 0.00181 0.00010 0.00190 1.91745 A9 1.90020 0.00019 -0.00070 0.00115 0.00045 1.90065 A10 1.92780 0.00026 0.00040 0.00081 0.00120 1.92901 A11 1.90444 -0.00004 -0.00039 -0.00036 -0.00075 1.90369 A12 1.90026 -0.00042 -0.00169 -0.00087 -0.00257 1.89770 A13 1.92064 0.00009 0.00014 0.00073 0.00087 1.92151 A14 1.91350 0.00012 0.00010 0.00066 0.00076 1.91426 A15 1.90524 -0.00005 -0.00023 0.00003 -0.00021 1.90503 A16 1.91419 0.00018 0.00012 0.00120 0.00131 1.91551 A17 1.90823 -0.00013 -0.00039 -0.00038 -0.00077 1.90746 A18 1.90188 -0.00023 0.00027 -0.00228 -0.00201 1.89987 A19 1.92944 -0.00021 -0.00149 -0.00117 -0.00266 1.92678 A20 2.00514 -0.00007 -0.00118 -0.00173 -0.00290 2.00224 A21 1.84233 0.00056 0.00156 0.00354 0.00510 1.84743 A22 1.91596 0.00004 0.00379 0.00005 0.00386 1.91982 A23 1.82732 0.00030 0.00138 0.00263 0.00400 1.83131 A24 1.93430 -0.00059 -0.00405 -0.00285 -0.00689 1.92741 A25 1.94770 -0.00025 -0.00035 -0.00225 -0.00260 1.94510 A26 1.91375 0.00002 -0.00034 0.00033 0.00001 1.91376 A27 1.92490 -0.00007 -0.00038 -0.00180 -0.00216 1.92273 A28 1.89771 -0.00004 0.00000 0.00065 0.00065 1.89835 A29 1.92135 0.00009 -0.00010 0.00087 0.00077 1.92212 A30 1.91469 0.00001 -0.00044 0.00117 0.00075 1.91544 A31 1.89115 0.00000 0.00121 -0.00122 -0.00001 1.89114 D1 -0.98235 -0.00001 -0.00378 -0.00703 -0.01081 -0.99316 D2 1.13621 0.00007 -0.00435 -0.00690 -0.01124 1.12497 D3 -3.07569 0.00000 -0.00307 -0.00905 -0.01213 -3.08782 D4 1.12138 -0.00006 -0.00435 -0.00722 -0.01158 1.10981 D5 -3.04325 0.00002 -0.00492 -0.00709 -0.01200 -3.05525 D6 -0.97196 -0.00005 -0.00365 -0.00924 -0.01289 -0.98485 D7 -3.07306 -0.00005 -0.00386 -0.00697 -0.01082 -3.08389 D8 -0.95451 0.00003 -0.00443 -0.00683 -0.01125 -0.96576 D9 1.11678 -0.00004 -0.00315 -0.00899 -0.01214 1.10464 D10 1.06882 0.00001 -0.00659 0.00200 -0.00460 1.06422 D11 -1.05186 0.00002 -0.00588 0.00346 -0.00241 -1.05428 D12 -3.13142 -0.00003 -0.00705 0.00371 -0.00334 -3.13476 D13 -3.12438 -0.00002 -0.00657 0.00147 -0.00511 -3.12949 D14 1.03812 0.00000 -0.00586 0.00293 -0.00292 1.03520 D15 -1.04143 -0.00006 -0.00703 0.00318 -0.00385 -1.04529 D16 -1.01908 0.00002 -0.00735 0.00171 -0.00565 -1.02473 D17 -3.13977 0.00003 -0.00664 0.00317 -0.00346 3.13996 D18 1.06386 -0.00002 -0.00781 0.00342 -0.00439 1.05947 D19 1.06533 -0.00005 0.00050 -0.00343 -0.00292 1.06241 D20 -3.10383 -0.00002 -0.00019 -0.00362 -0.00381 -3.10764 D21 -1.00996 0.00004 -0.00001 -0.00243 -0.00244 -1.01240 D22 -3.11599 -0.00004 0.00029 -0.00275 -0.00245 -3.11844 D23 -1.00196 -0.00001 -0.00040 -0.00294 -0.00334 -1.00530 D24 1.09191 0.00005 -0.00022 -0.00175 -0.00197 1.08994 D25 -1.02402 -0.00003 0.00036 -0.00289 -0.00252 -1.02654 D26 1.09001 0.00000 -0.00033 -0.00308 -0.00341 1.08660 D27 -3.09931 0.00006 -0.00015 -0.00188 -0.00204 -3.10135 D28 -0.31900 -0.00006 0.06379 0.00126 0.06504 -0.25396 D29 -2.50605 0.00024 0.06354 0.00412 0.06768 -2.43837 D30 1.76711 0.00019 0.06201 0.00254 0.06454 1.83165 D31 -3.06668 -0.00006 -0.00757 0.00125 -0.00633 -3.07301 D32 1.12374 -0.00006 -0.00694 -0.00025 -0.00719 1.11655 D33 -0.97429 -0.00017 -0.00731 -0.00125 -0.00857 -0.98286 D34 -1.02945 0.00007 -0.00795 0.00263 -0.00531 -1.03476 D35 -3.12221 0.00008 -0.00732 0.00114 -0.00617 -3.12838 D36 1.06294 -0.00003 -0.00769 0.00013 -0.00755 1.05540 D37 1.03521 0.00000 -0.00470 0.00277 -0.00194 1.03327 D38 -1.05755 0.00001 -0.00408 0.00127 -0.00280 -1.06035 D39 3.12760 -0.00011 -0.00444 0.00027 -0.00418 3.12343 Item Value Threshold Converged? Maximum Force 0.001979 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.054635 0.000060 NO RMS Displacement 0.010410 0.000040 NO Predicted change in Energy=-2.804547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427262 -0.867942 -1.245569 2 1 0 1.296682 -1.522211 -1.179531 3 1 0 -0.491189 -1.451100 -1.287306 4 1 0 0.506158 -0.231241 -2.127468 5 6 0 0.356461 -0.855378 1.216299 6 1 0 1.263523 -1.459285 1.245275 7 1 0 0.312622 -0.214311 2.098239 8 1 0 -0.517902 -1.502968 1.171164 9 6 0 1.579883 0.916293 0.014139 10 1 0 1.565237 1.556746 -0.868676 11 1 0 1.546439 1.524533 0.918990 12 1 0 2.485100 0.308657 0.011919 13 6 0 -0.898888 0.884683 -0.072878 14 1 0 -0.846427 1.546002 0.797547 15 1 0 -0.804672 1.461952 -0.996017 16 8 0 -2.019399 0.093787 -0.126134 17 1 0 -2.481201 0.077318 0.723230 18 7 0 0.383765 0.006190 -0.016950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090101 0.000000 3 H 1.088746 1.792527 0.000000 4 H 1.090578 1.786089 1.785674 0.000000 5 C 2.462917 2.658699 2.709508 3.404811 0.000000 6 H 2.693199 2.425849 3.081079 3.668391 1.090094 7 H 3.409021 3.663708 3.692922 4.230171 1.091196 8 H 2.671551 2.969655 2.459161 3.680619 1.089000 9 C 2.469593 2.729716 3.404063 2.656351 2.465921 10 H 2.704838 3.106240 3.667599 2.429630 3.409781 11 H 3.414938 3.707939 4.227772 3.666855 2.677390 12 H 2.683349 2.486759 3.693647 2.963896 2.708619 13 C 2.491098 3.440689 2.664007 2.727779 2.503137 14 H 3.409359 4.232692 3.668163 3.680188 2.718257 15 H 2.647327 3.654393 2.944315 2.421850 3.407725 16 O 2.857307 3.836337 2.463822 3.238737 2.889247 17 H 3.637147 4.522321 3.215347 4.140772 3.027435 18 N 1.508476 2.126269 2.122037 2.127355 1.504643 6 7 8 9 10 6 H 0.000000 7 H 1.783738 0.000000 8 H 1.783501 1.791613 0.000000 9 C 2.694281 2.688436 3.404736 0.000000 10 H 3.695439 3.675361 4.226378 1.090760 0.000000 11 H 3.014908 2.436495 3.672990 1.090793 1.788055 12 H 2.477708 3.057105 3.693759 1.090250 1.783065 13 C 3.450759 2.718326 2.719130 2.480500 2.675235 14 H 3.699203 2.476671 3.089294 2.626260 2.931304 15 H 4.223085 3.692239 3.683702 2.646557 2.375221 16 O 3.882058 3.237450 2.546979 3.694728 3.942237 17 H 4.081254 3.127482 2.559783 4.207028 4.593096 18 N 2.124807 2.127842 2.121833 1.503313 2.127331 11 12 13 14 15 11 H 0.000000 12 H 1.783877 0.000000 13 C 2.715296 3.433712 0.000000 14 H 2.396042 3.639685 1.094411 0.000000 15 H 3.032967 3.628860 1.092841 1.796017 0.000000 16 O 3.981772 4.511733 1.372550 2.082780 2.025865 17 H 4.284230 5.022313 1.946622 2.198872 2.771961 18 N 2.129121 2.123188 1.555660 2.132557 2.119009 16 17 18 16 O 0.000000 17 H 0.966929 0.000000 18 N 2.407237 2.959891 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 -0.471168 -0.378499 -1.458663 2 1 0 -1.359942 0.073476 -1.899253 3 1 0 0.429219 -0.020873 -1.955426 4 1 0 -0.531129 -1.465064 -1.530367 5 6 0 -0.399054 1.509161 0.121684 6 1 0 -1.323945 1.899753 -0.302956 7 1 0 -0.335511 1.779365 1.176985 8 1 0 0.455317 1.904468 -0.425768 9 6 0 -1.568835 -0.570148 0.745263 10 1 0 -1.535184 -1.658036 0.673661 11 1 0 -1.516665 -0.261556 1.790192 12 1 0 -2.492007 -0.201146 0.297786 13 6 0 0.907814 -0.569820 0.607099 14 1 0 0.875708 -0.323235 1.672885 15 1 0 0.830727 -1.650467 0.463707 16 8 0 2.003884 -0.084598 -0.061544 17 1 0 2.465310 0.588253 0.457405 18 7 0 -0.400787 0.009669 -0.002685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509193 2.6795426 2.6730323 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 284.8638155543 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998855 0.047821 0.000678 0.000796 Ang= 5.48 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) = -289.394699468 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000020337 -0.000125736 -0.000193305 2 1 -0.000011533 -0.000010143 0.000067860 3 1 -0.000035816 0.000004507 0.000015908 4 1 -0.000027222 0.000021329 0.000025273 5 6 -0.000061918 -0.000062057 -0.000089117 6 1 0.000014720 0.000046304 -0.000031100 7 1 0.000083039 0.000062110 -0.000004546 8 1 -0.000019859 0.000078744 -0.000125926 9 6 0.000245725 -0.000007654 -0.000054189 10 1 -0.000019394 -0.000018250 0.000030216 11 1 -0.000011601 -0.000001218 -0.000014615 12 1 0.000008221 0.000052087 -0.000002461 13 6 0.001286265 -0.000362576 0.000252980 14 1 -0.000110811 -0.000044583 -0.000214423 15 1 0.000040237 0.000043269 -0.000030314 16 8 -0.000742129 -0.000136274 0.000104699 17 1 0.000160121 -0.000160782 -0.000160902 18 7 -0.000777710 0.000620922 0.000423961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286265 RMS 0.000269585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894085 RMS 0.000137877 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.95D-05 DEPred=-2.80D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.6275D+00 3.6808D-01 Trust test= 1.05D+00 RLast= 1.23D-01 DXMaxT set to 9.68D-01 ITU= 1 1 0 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00209 0.00244 0.00280 0.00410 0.00606 Eigenvalues --- 0.04620 0.04800 0.05171 0.05779 0.05797 Eigenvalues --- 0.05841 0.05862 0.05873 0.05874 0.06273 Eigenvalues --- 0.06602 0.09467 0.13699 0.14535 0.14728 Eigenvalues --- 0.15653 0.15766 0.16000 0.16003 0.16006 Eigenvalues --- 0.16024 0.16074 0.16101 0.16464 0.16618 Eigenvalues --- 0.21421 0.29323 0.29993 0.32169 0.32942 Eigenvalues --- 0.34063 0.34385 0.34752 0.34762 0.34774 Eigenvalues --- 0.34779 0.34832 0.34838 0.34873 0.35176 Eigenvalues --- 0.35553 0.50406 0.54049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.80260108D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08515 0.16906 -0.09638 -0.48047 0.32264 Iteration 1 RMS(Cart)= 0.00327386 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05999 0.00000 0.00001 0.00002 0.00003 2.06002 R2 2.05743 0.00003 0.00010 -0.00007 0.00003 2.05746 R3 2.06089 -0.00001 0.00008 -0.00012 -0.00004 2.06085 R4 2.85061 0.00013 -0.00001 0.00069 0.00068 2.85129 R5 2.05998 -0.00001 -0.00015 0.00002 -0.00013 2.05985 R6 2.06206 0.00003 0.00012 -0.00005 0.00008 2.06214 R7 2.05791 -0.00003 0.00003 -0.00006 -0.00003 2.05788 R8 2.84336 -0.00028 -0.00040 0.00010 -0.00030 2.84307 R9 2.06124 -0.00003 0.00001 -0.00007 -0.00006 2.06118 R10 2.06130 -0.00001 -0.00005 0.00000 -0.00004 2.06126 R11 2.06027 -0.00002 -0.00002 -0.00009 -0.00011 2.06017 R12 2.84085 0.00019 0.00033 0.00032 0.00065 2.84151 R13 2.06814 -0.00020 -0.00051 -0.00002 -0.00054 2.06760 R14 2.06517 0.00005 0.00019 -0.00009 0.00011 2.06528 R15 2.59374 0.00065 0.00077 0.00077 0.00153 2.59528 R16 2.93977 -0.00089 -0.00211 -0.00232 -0.00443 2.93534 R17 1.82723 -0.00021 -0.00042 0.00001 -0.00041 1.82682 A1 1.93227 0.00003 -0.00037 0.00034 -0.00003 1.93224 A2 1.91951 0.00006 -0.00014 0.00058 0.00044 1.91996 A3 1.89806 -0.00006 0.00019 -0.00048 -0.00029 1.89777 A4 1.92062 0.00002 0.00016 -0.00012 0.00004 1.92066 A5 1.89366 -0.00003 -0.00029 0.00027 -0.00002 1.89364 A6 1.89906 -0.00003 0.00047 -0.00062 -0.00015 1.89891 A7 1.91496 0.00002 0.00015 -0.00027 -0.00012 1.91484 A8 1.91745 0.00011 0.00062 -0.00012 0.00049 1.91794 A9 1.90065 -0.00004 -0.00010 -0.00002 -0.00012 1.90053 A10 1.92901 0.00013 0.00061 0.00065 0.00125 1.93026 A11 1.90369 -0.00004 0.00005 -0.00038 -0.00033 1.90336 A12 1.89770 -0.00019 -0.00133 0.00014 -0.00120 1.89649 A13 1.92151 0.00000 0.00000 -0.00001 -0.00002 1.92149 A14 1.91426 -0.00001 0.00000 0.00014 0.00015 1.91440 A15 1.90503 -0.00004 -0.00020 -0.00018 -0.00038 1.90465 A16 1.91551 -0.00002 0.00011 0.00024 0.00035 1.91585 A17 1.90746 -0.00002 -0.00024 -0.00002 -0.00026 1.90720 A18 1.89987 0.00008 0.00033 -0.00017 0.00016 1.90003 A19 1.92678 -0.00004 -0.00068 -0.00033 -0.00102 1.92575 A20 2.00224 -0.00004 -0.00033 -0.00052 -0.00085 2.00140 A21 1.84743 0.00008 0.00064 0.00105 0.00169 1.84912 A22 1.91982 -0.00002 0.00061 -0.00218 -0.00156 1.91826 A23 1.83131 -0.00001 0.00035 0.00067 0.00102 1.83233 A24 1.92741 0.00004 -0.00055 0.00158 0.00103 1.92844 A25 1.94510 0.00009 0.00021 -0.00036 -0.00015 1.94495 A26 1.91376 -0.00001 -0.00020 -0.00059 -0.00078 1.91298 A27 1.92273 0.00001 0.00018 -0.00052 -0.00034 1.92240 A28 1.89835 -0.00008 -0.00051 0.00006 -0.00044 1.89791 A29 1.92212 0.00000 0.00039 -0.00003 0.00036 1.92248 A30 1.91544 0.00000 -0.00084 0.00097 0.00014 1.91558 A31 1.89114 0.00009 0.00095 0.00012 0.00107 1.89221 D1 -0.99316 0.00000 -0.00112 0.00325 0.00213 -0.99103 D2 1.12497 0.00000 -0.00065 0.00251 0.00186 1.12683 D3 -3.08782 0.00006 0.00031 0.00238 0.00269 -3.08513 D4 1.10981 -0.00001 -0.00163 0.00355 0.00191 1.11172 D5 -3.05525 -0.00002 -0.00116 0.00280 0.00164 -3.05361 D6 -0.98485 0.00004 -0.00020 0.00268 0.00247 -0.98238 D7 -3.08389 -0.00002 -0.00134 0.00320 0.00186 -3.08203 D8 -0.96576 -0.00003 -0.00087 0.00245 0.00159 -0.96417 D9 1.10464 0.00003 0.00009 0.00233 0.00242 1.10706 D10 1.06422 0.00003 -0.00251 -0.00093 -0.00344 1.06078 D11 -1.05428 0.00002 -0.00287 0.00011 -0.00275 -1.05703 D12 -3.13476 -0.00008 -0.00376 -0.00062 -0.00438 -3.13914 D13 -3.12949 0.00001 -0.00236 -0.00149 -0.00386 -3.13335 D14 1.03520 0.00001 -0.00272 -0.00045 -0.00317 1.03203 D15 -1.04529 -0.00010 -0.00361 -0.00118 -0.00479 -1.05008 D16 -1.02473 0.00003 -0.00241 -0.00085 -0.00326 -1.02799 D17 3.13996 0.00003 -0.00276 0.00019 -0.00257 3.13739 D18 1.05947 -0.00008 -0.00365 -0.00054 -0.00419 1.05528 D19 1.06241 0.00000 0.00234 -0.00212 0.00022 1.06262 D20 -3.10764 -0.00001 0.00247 -0.00321 -0.00074 -3.10838 D21 -1.01240 0.00005 0.00228 -0.00197 0.00031 -1.01209 D22 -3.11844 -0.00002 0.00207 -0.00226 -0.00019 -3.11863 D23 -1.00530 -0.00004 0.00219 -0.00335 -0.00115 -1.00645 D24 1.08994 0.00002 0.00201 -0.00211 -0.00010 1.08983 D25 -1.02654 -0.00001 0.00225 -0.00209 0.00017 -1.02637 D26 1.08660 -0.00002 0.00238 -0.00317 -0.00079 1.08581 D27 -3.10135 0.00004 0.00219 -0.00193 0.00026 -3.10109 D28 -0.25396 -0.00017 -0.01041 -0.00562 -0.01603 -0.26999 D29 -2.43837 -0.00006 -0.00976 -0.00299 -0.01274 -2.45111 D30 1.83165 -0.00006 -0.01021 -0.00344 -0.01366 1.81799 D31 -3.07301 -0.00004 -0.00023 -0.00222 -0.00246 -3.07547 D32 1.11655 0.00003 0.00080 -0.00212 -0.00132 1.11523 D33 -0.98286 -0.00002 0.00024 -0.00274 -0.00250 -0.98535 D34 -1.03476 -0.00005 -0.00057 -0.00183 -0.00240 -1.03716 D35 -3.12838 0.00001 0.00046 -0.00173 -0.00127 -3.12964 D36 1.05540 -0.00004 -0.00010 -0.00235 -0.00244 1.05296 D37 1.03327 -0.00006 0.00009 -0.00322 -0.00314 1.03013 D38 -1.06035 0.00000 0.00111 -0.00313 -0.00201 -1.06236 D39 3.12343 -0.00005 0.00056 -0.00374 -0.00318 3.12024 Item Value Threshold Converged? Maximum Force 0.000894 0.000015 NO RMS Force 0.000138 0.000010 NO Maximum Displacement 0.019917 0.000060 NO RMS Displacement 0.003278 0.000040 NO Predicted change in Energy=-5.976548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426157 -0.867450 -1.244789 2 1 0 1.294100 -1.523540 -1.177171 3 1 0 -0.493489 -1.448700 -1.287167 4 1 0 0.507223 -0.231206 -2.126797 5 6 0 0.355617 -0.854212 1.216574 6 1 0 1.260701 -1.461059 1.243366 7 1 0 0.316178 -0.212957 2.098636 8 1 0 -0.521210 -1.498458 1.171812 9 6 0 1.580479 0.916783 0.013932 10 1 0 1.565808 1.556594 -0.869310 11 1 0 1.547406 1.525679 0.918328 12 1 0 2.485186 0.308489 0.011811 13 6 0 -0.897611 0.884511 -0.072717 14 1 0 -0.848037 1.545342 0.797890 15 1 0 -0.803343 1.463442 -0.994877 16 8 0 -2.019308 0.094126 -0.129354 17 1 0 -2.475641 0.066778 0.722436 18 7 0 0.383236 0.007561 -0.016334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090116 0.000000 3 H 1.088760 1.792533 0.000000 4 H 1.090557 1.786363 1.785692 0.000000 5 C 2.462410 2.656834 2.709819 3.404299 0.000000 6 H 2.690679 2.421573 3.079112 3.665824 1.090027 7 H 3.408658 3.661266 3.694088 4.229789 1.091236 8 H 2.671262 2.968788 2.459639 3.680275 1.088983 9 C 2.469884 2.730553 3.404368 2.655651 2.466386 10 H 2.704770 3.107384 3.667030 2.428602 3.409907 11 H 3.415163 3.708506 4.228048 3.666253 2.678281 12 H 2.683556 2.487709 3.694260 2.962642 2.708946 13 C 2.489072 3.438332 2.661218 2.727201 2.501202 14 H 3.408471 4.231744 3.665714 3.680576 2.716972 15 H 2.647108 3.654389 2.943131 2.422944 3.406644 16 O 2.854667 3.833202 2.459465 3.237125 2.889834 17 H 3.628111 4.510938 3.203764 4.135746 3.018016 18 N 1.508837 2.126379 2.122349 2.127543 1.504486 6 7 8 9 10 6 H 0.000000 7 H 1.783639 0.000000 8 H 1.783740 1.792410 0.000000 9 C 2.695904 2.687148 3.404582 0.000000 10 H 3.696312 3.674452 4.225538 1.090729 0.000000 11 H 3.018021 2.435550 3.672714 1.090770 1.788000 12 H 2.479393 3.054725 3.694466 1.090193 1.783086 13 C 3.448490 2.718914 2.714604 2.479815 2.674825 14 H 3.699145 2.477691 3.084048 2.628187 2.933655 15 H 4.221695 3.692352 3.680624 2.645589 2.374305 16 O 3.880905 3.242335 2.544338 3.695371 3.942006 17 H 4.070124 3.125129 2.543954 4.204355 4.592006 18 N 2.124531 2.127492 2.120804 1.503660 2.127334 11 12 13 14 15 11 H 0.000000 12 H 1.784028 0.000000 13 C 2.715027 3.432529 0.000000 14 H 2.398549 3.641167 1.094126 0.000000 15 H 3.031542 3.627913 1.092898 1.795193 0.000000 16 O 3.983520 4.511801 1.373361 2.082711 2.025519 17 H 4.283885 5.017291 1.947084 2.200213 2.774241 18 N 2.129217 2.123568 1.553316 2.131610 2.117807 16 17 18 16 O 0.000000 17 H 0.966713 0.000000 18 N 2.406759 2.953382 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 -0.466966 -0.378261 -1.458823 2 1 0 -1.353428 0.075874 -1.901877 3 1 0 0.435687 -0.022380 -1.952750 4 1 0 -0.528829 -1.464689 -1.530673 5 6 0 -0.398680 1.509102 0.121260 6 1 0 -1.320814 1.899679 -0.309178 7 1 0 -0.341810 1.779548 1.176921 8 1 0 0.459368 1.902530 -0.421742 9 6 0 -1.571005 -0.570108 0.742227 10 1 0 -1.537067 -1.657933 0.670286 11 1 0 -1.521449 -0.261944 1.787386 12 1 0 -2.492772 -0.200854 0.292209 13 6 0 0.905233 -0.568843 0.609082 14 1 0 0.873699 -0.321406 1.674395 15 1 0 0.828573 -1.649853 0.467785 16 8 0 2.003874 -0.086616 -0.059174 17 1 0 2.458334 0.595163 0.453834 18 7 0 -0.400282 0.009694 -0.002240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530997 2.6808958 2.6742442 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 284.9178239708 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 0.000974 0.000123 Ang= 0.11 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) = -289.394706629 A.U. after 10 cycles NFock= 10 Conv=0.24D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053907 -0.000143823 -0.000164915 2 1 -0.000011356 0.000031613 0.000023513 3 1 -0.000012342 0.000031540 0.000026135 4 1 -0.000022049 0.000011514 0.000012894 5 6 0.000010755 0.000052198 -0.000058917 6 1 0.000011141 -0.000009375 -0.000000761 7 1 -0.000005485 -0.000010843 0.000010588 8 1 0.000033036 0.000000970 0.000012192 9 6 0.000053124 -0.000008788 -0.000030071 10 1 -0.000002440 -0.000007568 0.000020479 11 1 0.000004120 0.000006684 0.000002100 12 1 0.000008157 0.000014796 0.000013783 13 6 0.000328945 -0.000094316 0.000016680 14 1 -0.000019128 0.000023967 -0.000002183 15 1 -0.000005701 -0.000016260 0.000007335 16 8 -0.000217117 0.000003684 -0.000070971 17 1 -0.000018641 -0.000034615 0.000025362 18 7 -0.000188924 0.000148622 0.000156756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328945 RMS 0.000077381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211845 RMS 0.000041903 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -7.16D-06 DEPred=-5.98D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.6275D+00 8.7974D-02 Trust test= 1.20D+00 RLast= 2.93D-02 DXMaxT set to 9.68D-01 ITU= 1 1 1 0 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00208 0.00250 0.00281 0.00392 0.00590 Eigenvalues --- 0.04558 0.04789 0.05221 0.05780 0.05803 Eigenvalues --- 0.05851 0.05868 0.05873 0.05886 0.06280 Eigenvalues --- 0.06557 0.08882 0.13713 0.14560 0.14837 Eigenvalues --- 0.15638 0.15714 0.16000 0.16004 0.16012 Eigenvalues --- 0.16034 0.16078 0.16147 0.16583 0.16743 Eigenvalues --- 0.19452 0.28915 0.30381 0.32242 0.33506 Eigenvalues --- 0.34105 0.34623 0.34754 0.34762 0.34774 Eigenvalues --- 0.34803 0.34831 0.34849 0.34918 0.35173 Eigenvalues --- 0.36688 0.50169 0.54565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.24005316D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22150 -0.25735 0.02142 0.00863 0.00579 Iteration 1 RMS(Cart)= 0.00122072 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 -0.00003 0.00000 -0.00009 -0.00008 2.05994 R2 2.05746 -0.00001 0.00000 -0.00002 -0.00002 2.05744 R3 2.06085 -0.00001 -0.00001 -0.00001 -0.00002 2.06084 R4 2.85129 0.00012 0.00013 0.00043 0.00056 2.85185 R5 2.05985 0.00001 -0.00001 0.00003 0.00002 2.05987 R6 2.06214 0.00000 0.00002 -0.00001 0.00001 2.06215 R7 2.05788 -0.00003 0.00000 -0.00004 -0.00004 2.05783 R8 2.84307 -0.00005 -0.00016 0.00003 -0.00013 2.84294 R9 2.06118 -0.00002 -0.00002 -0.00004 -0.00006 2.06112 R10 2.06126 0.00001 -0.00001 0.00002 0.00002 2.06128 R11 2.06017 0.00000 -0.00002 0.00000 -0.00002 2.06014 R12 2.84151 0.00005 0.00012 0.00009 0.00021 2.84171 R13 2.06760 0.00001 -0.00011 0.00009 -0.00002 2.06758 R14 2.06528 -0.00002 0.00000 -0.00004 -0.00004 2.06524 R15 2.59528 0.00021 0.00025 0.00028 0.00052 2.59580 R16 2.93534 -0.00012 -0.00064 -0.00046 -0.00110 2.93424 R17 1.82682 0.00003 -0.00007 0.00010 0.00003 1.82685 A1 1.93224 0.00004 0.00003 0.00026 0.00029 1.93253 A2 1.91996 0.00003 0.00012 0.00018 0.00030 1.92026 A3 1.89777 -0.00003 -0.00008 -0.00003 -0.00011 1.89766 A4 1.92066 0.00002 -0.00001 -0.00002 -0.00003 1.92063 A5 1.89364 -0.00005 -0.00002 -0.00036 -0.00038 1.89326 A6 1.89891 -0.00001 -0.00005 -0.00004 -0.00008 1.89883 A7 1.91484 -0.00001 -0.00003 -0.00003 -0.00006 1.91478 A8 1.91794 -0.00001 0.00006 -0.00024 -0.00018 1.91776 A9 1.90053 -0.00001 -0.00002 0.00002 0.00000 1.90053 A10 1.93026 -0.00002 0.00025 -0.00018 0.00007 1.93034 A11 1.90336 0.00002 -0.00005 0.00023 0.00018 1.90353 A12 1.89649 0.00002 -0.00021 0.00020 0.00000 1.89649 A13 1.92149 -0.00001 -0.00003 -0.00003 -0.00006 1.92143 A14 1.91440 0.00000 0.00001 0.00010 0.00011 1.91451 A15 1.90465 0.00000 -0.00008 0.00004 -0.00004 1.90461 A16 1.91585 -0.00002 0.00004 -0.00005 -0.00001 1.91584 A17 1.90720 0.00000 -0.00004 -0.00001 -0.00005 1.90714 A18 1.90003 0.00003 0.00009 -0.00004 0.00006 1.90009 A19 1.92575 0.00001 -0.00014 -0.00006 -0.00020 1.92556 A20 2.00140 -0.00005 -0.00011 -0.00007 -0.00018 2.00122 A21 1.84912 -0.00002 0.00023 0.00008 0.00031 1.84943 A22 1.91826 -0.00007 -0.00037 -0.00029 -0.00066 1.91759 A23 1.83233 -0.00004 0.00009 -0.00007 0.00002 1.83236 A24 1.92844 0.00018 0.00035 0.00042 0.00077 1.92921 A25 1.94495 0.00004 0.00004 0.00007 0.00011 1.94507 A26 1.91298 0.00000 -0.00017 0.00011 -0.00005 1.91293 A27 1.92240 0.00002 -0.00002 -0.00005 -0.00007 1.92233 A28 1.89791 -0.00002 -0.00014 0.00003 -0.00011 1.89780 A29 1.92248 -0.00003 0.00008 -0.00027 -0.00019 1.92230 A30 1.91558 0.00004 0.00003 0.00039 0.00042 1.91600 A31 1.89221 0.00000 0.00022 -0.00022 0.00000 1.89221 D1 -0.99103 0.00002 0.00062 -0.00181 -0.00119 -0.99222 D2 1.12683 -0.00001 0.00060 -0.00210 -0.00150 1.12533 D3 -3.08513 -0.00001 0.00078 -0.00238 -0.00160 -3.08673 D4 1.11172 0.00003 0.00060 -0.00173 -0.00114 1.11058 D5 -3.05361 0.00000 0.00058 -0.00202 -0.00145 -3.05506 D6 -0.98238 -0.00001 0.00075 -0.00230 -0.00155 -0.98393 D7 -3.08203 0.00001 0.00055 -0.00199 -0.00144 -3.08347 D8 -0.96417 -0.00002 0.00053 -0.00228 -0.00175 -0.96592 D9 1.10706 -0.00003 0.00070 -0.00255 -0.00185 1.10520 D10 1.06078 0.00000 -0.00081 0.00173 0.00092 1.06169 D11 -1.05703 0.00000 -0.00073 0.00189 0.00116 -1.05587 D12 -3.13914 0.00000 -0.00107 0.00208 0.00101 -3.13813 D13 -3.13335 0.00000 -0.00090 0.00184 0.00095 -3.13240 D14 1.03203 0.00000 -0.00081 0.00200 0.00119 1.03322 D15 -1.05008 0.00000 -0.00116 0.00219 0.00104 -1.04904 D16 -1.02799 0.00001 -0.00075 0.00189 0.00114 -1.02685 D17 3.13739 0.00001 -0.00066 0.00205 0.00138 3.13877 D18 1.05528 0.00000 -0.00101 0.00224 0.00123 1.05651 D19 1.06262 0.00000 -0.00006 -0.00062 -0.00068 1.06195 D20 -3.10838 -0.00001 -0.00023 -0.00068 -0.00091 -3.10929 D21 -1.01209 0.00002 -0.00001 -0.00050 -0.00051 -1.01260 D22 -3.11863 -0.00001 -0.00016 -0.00064 -0.00081 -3.11944 D23 -1.00645 -0.00002 -0.00033 -0.00071 -0.00104 -1.00749 D24 1.08983 0.00001 -0.00011 -0.00052 -0.00064 1.08920 D25 -1.02637 -0.00001 -0.00009 -0.00074 -0.00082 -1.02720 D26 1.08581 -0.00002 -0.00026 -0.00080 -0.00106 1.08475 D27 -3.10109 0.00001 -0.00004 -0.00062 -0.00065 -3.10174 D28 -0.26999 -0.00006 -0.00335 -0.00162 -0.00497 -0.27495 D29 -2.45111 0.00002 -0.00278 -0.00125 -0.00403 -2.45513 D30 1.81799 0.00001 -0.00287 -0.00124 -0.00411 1.81388 D31 -3.07547 0.00001 -0.00076 -0.00065 -0.00141 -3.07688 D32 1.11523 0.00000 -0.00048 -0.00104 -0.00153 1.11370 D33 -0.98535 0.00001 -0.00073 -0.00082 -0.00155 -0.98691 D34 -1.03716 -0.00001 -0.00077 -0.00071 -0.00148 -1.03864 D35 -3.12964 -0.00002 -0.00049 -0.00110 -0.00160 -3.13124 D36 1.05296 -0.00001 -0.00075 -0.00088 -0.00162 1.05133 D37 1.03013 -0.00003 -0.00098 -0.00088 -0.00186 1.02827 D38 -1.06236 -0.00003 -0.00071 -0.00127 -0.00198 -1.06433 D39 3.12024 -0.00002 -0.00096 -0.00104 -0.00200 3.11824 Item Value Threshold Converged? Maximum Force 0.000212 0.000015 NO RMS Force 0.000042 0.000010 NO Maximum Displacement 0.004619 0.000060 NO RMS Displacement 0.001222 0.000040 NO Predicted change in Energy=-5.645816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425462 -0.867553 -1.244699 2 1 0 1.294062 -1.522772 -1.177797 3 1 0 -0.493845 -1.449418 -1.285733 4 1 0 0.504779 -0.231265 -2.126821 5 6 0 0.355766 -0.853954 1.216827 6 1 0 1.261274 -1.460178 1.243810 7 1 0 0.315692 -0.212835 2.098965 8 1 0 -0.520465 -1.498954 1.171830 9 6 0 1.580666 0.916611 0.013845 10 1 0 1.566369 1.555812 -0.869804 11 1 0 1.547517 1.526182 0.917795 12 1 0 2.485173 0.308040 0.012451 13 6 0 -0.897058 0.884795 -0.072503 14 1 0 -0.848256 1.544852 0.798724 15 1 0 -0.801902 1.464703 -0.993934 16 8 0 -2.019750 0.095511 -0.131428 17 1 0 -2.475044 0.064408 0.720807 18 7 0 0.383010 0.007739 -0.016063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090071 0.000000 3 H 1.088749 1.792664 0.000000 4 H 1.090547 1.786507 1.785657 0.000000 5 C 2.462550 2.657431 2.709101 3.404399 0.000000 6 H 2.691182 2.422637 3.078822 3.666560 1.090037 7 H 3.408928 3.662009 3.693328 4.230055 1.091241 8 H 2.670778 2.968808 2.458207 3.679573 1.088959 9 C 2.470156 2.729970 3.404495 2.656615 2.466261 10 H 2.704610 3.105912 3.667272 2.429138 3.409774 11 H 3.415458 3.708350 4.228106 3.666825 2.678569 12 H 2.684186 2.487430 3.694386 2.964675 2.708344 13 C 2.488740 3.437886 2.661402 2.725979 2.501037 14 H 3.408464 4.231604 3.665545 3.680232 2.716385 15 H 2.647400 3.654022 2.944851 2.422222 3.406439 16 O 2.854107 3.833416 2.459190 3.234443 2.891774 17 H 3.625561 4.508879 3.200472 4.132281 3.017103 18 N 1.509133 2.126524 2.122320 2.127733 1.504419 6 7 8 9 10 6 H 0.000000 7 H 1.783614 0.000000 8 H 1.783614 1.792440 0.000000 9 C 2.695171 2.687663 3.404502 0.000000 10 H 3.695489 3.675037 4.225487 1.090696 0.000000 11 H 3.017709 2.436542 3.673218 1.090780 1.787943 12 H 2.478057 3.054751 3.693677 1.090181 1.783118 13 C 3.448184 2.718608 2.715226 2.479432 2.674775 14 H 3.698435 2.476866 3.084058 2.628760 2.935050 15 H 4.221270 3.691771 3.681441 2.644362 2.373271 16 O 3.882856 3.244076 2.547285 3.695715 3.941818 17 H 4.069148 3.124803 2.543207 4.204144 4.592096 18 N 2.124478 2.127564 2.120727 1.503770 2.127379 11 12 13 14 15 11 H 0.000000 12 H 1.784017 0.000000 13 C 2.714408 3.432106 0.000000 14 H 2.398802 3.641384 1.094117 0.000000 15 H 3.029563 3.627057 1.092878 1.795047 0.000000 16 O 3.984104 4.512229 1.373638 2.082828 2.025280 17 H 4.284458 5.016461 1.947413 2.200960 2.774990 18 N 2.129281 2.123696 1.552735 2.131340 2.117307 16 17 18 16 O 0.000000 17 H 0.966728 0.000000 18 N 2.407129 2.952060 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465188 -0.385941 -1.457148 2 1 0 -1.352501 0.063843 -1.902821 3 1 0 0.437009 -0.030331 -1.952077 4 1 0 -0.524170 -1.472876 -1.523390 5 6 0 -0.400482 1.509653 0.113422 6 1 0 -1.323184 1.896775 -0.318942 7 1 0 -0.343818 1.785863 1.167605 8 1 0 0.456843 1.901370 -0.431907 9 6 0 -1.571093 -0.567435 0.744148 10 1 0 -1.536413 -1.655524 0.677227 11 1 0 -1.522311 -0.254500 1.787936 12 1 0 -2.492802 -0.200742 0.291949 13 6 0 0.904858 -0.564434 0.612862 14 1 0 0.873254 -0.310445 1.676620 15 1 0 0.828501 -1.646324 0.478448 16 8 0 2.004403 -0.087068 -0.057962 17 1 0 2.456753 0.600563 0.449095 18 7 0 -0.400136 0.009688 -0.002250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529349 2.6806214 2.6740169 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 284.9126786222 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002613 0.000291 -0.000351 Ang= 0.30 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=0.35D-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 0.000017560 -0.000073718 -0.000044618 2 1 0.000003114 0.000014388 0.000016357 3 1 0.000000598 0.000021229 -0.000000844 4 1 -0.000002597 0.000009427 0.000012858 5 6 0.000014605 0.000019480 -0.000046972 6 1 0.000002904 -0.000010539 -0.000002865 7 1 -0.000006822 -0.000003129 -0.000000733 8 1 0.000002702 -0.000006166 0.000027208 9 6 0.000012236 -0.000003012 -0.000010484 10 1 0.000002871 -0.000000292 0.000003164 11 1 0.000002979 0.000002127 0.000002975 12 1 0.000003061 0.000005422 0.000007670 13 6 0.000019328 -0.000027385 -0.000012230 14 1 -0.000006692 0.000017667 0.000017457 15 1 -0.000021760 -0.000008300 0.000009045 16 8 -0.000010582 0.000022276 -0.000044370 17 1 -0.000013073 0.000003426 0.000025818 18 7 -0.000020431 0.000017099 0.000040561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073718 RMS 0.000019929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058284 RMS 0.000013492 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -5.20D-07 DEPred=-5.65D-07 R= 9.21D-01 Trust test= 9.21D-01 RLast= 1.12D-02 DXMaxT set to 9.68D-01 ITU= 0 1 1 1 0 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00207 0.00267 0.00286 0.00381 0.00574 Eigenvalues --- 0.04405 0.04807 0.05203 0.05784 0.05807 Eigenvalues --- 0.05828 0.05863 0.05873 0.05888 0.06249 Eigenvalues --- 0.06571 0.08673 0.13751 0.14494 0.14708 Eigenvalues --- 0.15559 0.15694 0.15995 0.16003 0.16009 Eigenvalues --- 0.16042 0.16079 0.16111 0.16498 0.16840 Eigenvalues --- 0.20685 0.28519 0.30236 0.32290 0.33245 Eigenvalues --- 0.34066 0.34644 0.34752 0.34764 0.34771 Eigenvalues --- 0.34801 0.34830 0.34840 0.34908 0.35205 Eigenvalues --- 0.36253 0.49246 0.54331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.37896385D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03370 0.02106 -0.08897 0.01910 0.01511 Iteration 1 RMS(Cart)= 0.00047882 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05994 -0.00001 0.00000 -0.00002 -0.00002 2.05991 R2 2.05744 -0.00001 0.00000 -0.00003 -0.00003 2.05741 R3 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06082 R4 2.85185 0.00003 -0.00003 0.00019 0.00016 2.85201 R5 2.05987 0.00001 0.00001 0.00002 0.00002 2.05989 R6 2.06215 0.00000 0.00000 0.00000 -0.00001 2.06214 R7 2.05783 0.00000 -0.00001 0.00002 0.00001 2.05784 R8 2.84294 -0.00002 0.00001 -0.00008 -0.00007 2.84287 R9 2.06112 0.00000 -0.00001 0.00000 -0.00001 2.06111 R10 2.06128 0.00000 0.00000 0.00002 0.00001 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84171 0.00002 0.00007 -0.00001 0.00006 2.84177 R13 2.06758 0.00002 0.00004 0.00001 0.00005 2.06763 R14 2.06524 -0.00001 -0.00002 -0.00001 -0.00003 2.06521 R15 2.59580 0.00000 0.00008 -0.00005 0.00003 2.59583 R16 2.93424 0.00003 -0.00012 0.00007 -0.00005 2.93420 R17 1.82685 0.00003 0.00003 0.00001 0.00005 1.82690 A1 1.93253 0.00002 0.00005 0.00015 0.00020 1.93273 A2 1.92026 0.00002 0.00002 0.00009 0.00011 1.92037 A3 1.89766 -0.00002 -0.00003 -0.00009 -0.00012 1.89754 A4 1.92063 0.00001 0.00002 -0.00003 -0.00001 1.92062 A5 1.89326 0.00000 -0.00003 -0.00002 -0.00005 1.89321 A6 1.89883 -0.00002 -0.00003 -0.00011 -0.00014 1.89868 A7 1.91478 0.00000 0.00005 -0.00005 0.00000 1.91478 A8 1.91776 -0.00001 0.00003 -0.00011 -0.00008 1.91768 A9 1.90053 0.00000 -0.00009 0.00009 0.00000 1.90053 A10 1.93034 -0.00002 -0.00001 -0.00011 -0.00013 1.93021 A11 1.90353 0.00000 -0.00002 0.00001 -0.00001 1.90352 A12 1.89649 0.00004 0.00005 0.00017 0.00022 1.89671 A13 1.92143 0.00000 -0.00003 0.00002 -0.00001 1.92143 A14 1.91451 0.00000 -0.00001 0.00004 0.00003 1.91454 A15 1.90461 0.00000 -0.00002 0.00005 0.00004 1.90465 A16 1.91584 -0.00001 -0.00003 -0.00002 -0.00005 1.91579 A17 1.90714 0.00000 0.00001 -0.00003 -0.00002 1.90713 A18 1.90009 0.00001 0.00007 -0.00005 0.00001 1.90010 A19 1.92556 0.00000 -0.00003 0.00000 -0.00003 1.92553 A20 2.00122 -0.00002 0.00000 -0.00008 -0.00008 2.00114 A21 1.84943 -0.00001 -0.00002 0.00009 0.00007 1.84950 A22 1.91759 -0.00003 -0.00013 -0.00008 -0.00020 1.91739 A23 1.83236 0.00000 0.00002 0.00008 0.00010 1.83245 A24 1.92921 0.00006 0.00017 0.00001 0.00017 1.92939 A25 1.94507 -0.00001 0.00003 -0.00010 -0.00006 1.94501 A26 1.91293 -0.00001 -0.00006 0.00000 -0.00005 1.91287 A27 1.92233 0.00000 0.00002 -0.00011 -0.00008 1.92224 A28 1.89780 0.00001 0.00003 0.00008 0.00012 1.89792 A29 1.92230 -0.00001 -0.00009 -0.00002 -0.00012 1.92218 A30 1.91600 0.00001 0.00003 0.00014 0.00016 1.91616 A31 1.89221 0.00000 0.00007 -0.00009 -0.00002 1.89219 D1 -0.99222 0.00001 0.00049 0.00020 0.00069 -0.99153 D2 1.12533 -0.00001 0.00035 0.00010 0.00045 1.12578 D3 -3.08673 -0.00001 0.00047 -0.00002 0.00045 -3.08628 D4 1.11058 0.00002 0.00051 0.00031 0.00083 1.11141 D5 -3.05506 0.00000 0.00038 0.00022 0.00059 -3.05446 D6 -0.98393 0.00000 0.00049 0.00010 0.00059 -0.98334 D7 -3.08347 0.00001 0.00050 0.00020 0.00070 -3.08277 D8 -0.96592 0.00000 0.00036 0.00011 0.00047 -0.96545 D9 1.10520 0.00000 0.00048 -0.00001 0.00047 1.10567 D10 1.06169 -0.00001 0.00000 -0.00100 -0.00100 1.06069 D11 -1.05587 0.00000 0.00007 -0.00085 -0.00079 -1.05666 D12 -3.13813 0.00000 0.00002 -0.00081 -0.00079 -3.13892 D13 -3.13240 -0.00001 -0.00001 -0.00099 -0.00100 -3.13341 D14 1.03322 0.00000 0.00006 -0.00085 -0.00079 1.03243 D15 -1.04904 0.00000 0.00001 -0.00080 -0.00080 -1.04984 D16 -1.02685 -0.00001 -0.00001 -0.00102 -0.00103 -1.02788 D17 3.13877 0.00000 0.00006 -0.00088 -0.00082 3.13795 D18 1.05651 0.00000 0.00001 -0.00083 -0.00082 1.05568 D19 1.06195 0.00001 0.00014 -0.00047 -0.00033 1.06162 D20 -3.10929 -0.00001 0.00002 -0.00055 -0.00052 -3.10982 D21 -1.01260 0.00000 0.00005 -0.00045 -0.00041 -1.01301 D22 -3.11944 0.00001 0.00011 -0.00043 -0.00033 -3.11977 D23 -1.00749 -0.00001 -0.00001 -0.00051 -0.00052 -1.00802 D24 1.08920 0.00000 0.00001 -0.00042 -0.00041 1.08879 D25 -1.02720 0.00000 0.00012 -0.00051 -0.00039 -1.02759 D26 1.08475 -0.00001 0.00001 -0.00059 -0.00059 1.08417 D27 -3.10174 0.00000 0.00003 -0.00050 -0.00047 -3.10221 D28 -0.27495 -0.00002 -0.00005 -0.00013 -0.00017 -0.27513 D29 -2.45513 0.00002 0.00009 -0.00001 0.00009 -2.45504 D30 1.81388 0.00000 0.00005 -0.00006 -0.00001 1.81387 D31 -3.07688 0.00000 0.00000 -0.00041 -0.00041 -3.07729 D32 1.11370 0.00000 0.00003 -0.00055 -0.00052 1.11319 D33 -0.98691 0.00000 0.00009 -0.00054 -0.00046 -0.98736 D34 -1.03864 0.00000 -0.00004 -0.00033 -0.00037 -1.03901 D35 -3.13124 0.00000 0.00000 -0.00047 -0.00047 -3.13171 D36 1.05133 0.00000 0.00005 -0.00046 -0.00041 1.05092 D37 1.02827 -0.00001 -0.00009 -0.00037 -0.00046 1.02780 D38 -1.06433 -0.00001 -0.00006 -0.00051 -0.00057 -1.06490 D39 3.11824 0.00000 0.00000 -0.00051 -0.00051 3.11773 Item Value Threshold Converged? Maximum Force 0.000058 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.002272 0.000060 NO RMS Displacement 0.000479 0.000040 NO Predicted change in Energy=-5.788013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425488 -0.867654 -1.244702 2 1 0 1.293896 -1.523066 -1.177406 3 1 0 -0.494045 -1.449107 -1.286032 4 1 0 0.505279 -0.231290 -2.126717 5 6 0 0.356020 -0.853957 1.216824 6 1 0 1.261218 -1.460694 1.243191 7 1 0 0.316895 -0.212834 2.098997 8 1 0 -0.520559 -1.498546 1.172617 9 6 0 1.580574 0.916660 0.013787 10 1 0 1.566457 1.555573 -0.870066 11 1 0 1.547231 1.526534 0.917533 12 1 0 2.485101 0.308123 0.012830 13 6 0 -0.897141 0.884758 -0.072401 14 1 0 -0.848591 1.544549 0.799076 15 1 0 -0.801937 1.465006 -0.993593 16 8 0 -2.019949 0.095649 -0.131903 17 1 0 -2.475403 0.064288 0.720265 18 7 0 0.382919 0.007732 -0.016030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090058 0.000000 3 H 1.088732 1.792764 0.000000 4 H 1.090540 1.786560 1.785632 0.000000 5 C 2.462544 2.657001 2.709447 3.404301 0.000000 6 H 2.690679 2.421621 3.078644 3.665946 1.090049 7 H 3.408945 3.661428 3.693835 4.229952 1.091238 8 H 2.671416 2.969083 2.459289 3.680202 1.088962 9 C 2.470181 2.730090 3.404472 2.656277 2.466154 10 H 2.704476 3.105925 3.666988 2.428611 3.409707 11 H 3.415509 3.708506 4.228114 3.666479 2.678675 12 H 2.684370 2.487747 3.694619 2.964511 2.707954 13 C 2.488892 3.437921 2.661261 2.726272 2.501129 14 H 3.408670 4.231666 3.665427 3.680602 2.716327 15 H 2.647816 3.654433 2.944889 2.422850 3.406523 16 O 2.854197 3.833392 2.458998 3.234648 2.892413 17 H 3.625573 4.508710 3.200214 4.132449 3.017731 18 N 1.509220 2.126503 2.122345 2.127699 1.504381 6 7 8 9 10 6 H 0.000000 7 H 1.783621 0.000000 8 H 1.783575 1.792363 0.000000 9 C 2.695410 2.687144 3.404536 0.000000 10 H 3.695523 3.674779 4.225616 1.090690 0.000000 11 H 3.018508 2.436182 3.673137 1.090786 1.787938 12 H 2.477981 3.053622 3.693663 1.090179 1.783128 13 C 3.448252 2.719110 2.715147 2.479419 2.674991 14 H 3.698650 2.477205 3.083433 2.629023 2.935747 15 H 4.221318 3.692024 3.681614 2.644212 2.373341 16 O 3.883188 3.245446 2.547823 3.695816 3.941899 17 H 4.069564 3.126439 2.543322 4.204354 4.592354 18 N 2.124457 2.127522 2.120855 1.503801 2.127429 11 12 13 14 15 11 H 0.000000 12 H 1.783989 0.000000 13 C 2.714185 3.432104 0.000000 14 H 2.398816 3.641488 1.094145 0.000000 15 H 3.028990 3.627104 1.092862 1.795040 0.000000 16 O 3.984159 4.512380 1.373656 2.082814 2.025143 17 H 4.284701 5.016624 1.947408 2.200886 2.774853 18 N 2.129301 2.123732 1.552710 2.131390 2.117348 16 17 18 16 O 0.000000 17 H 0.966753 0.000000 18 N 2.407267 2.952174 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 -0.465071 -0.380739 -1.458592 2 1 0 -1.352296 0.070831 -1.902599 3 1 0 0.437296 -0.023602 -1.952076 4 1 0 -0.524229 -1.467421 -1.528590 5 6 0 -0.401174 1.509174 0.118833 6 1 0 -1.323661 1.897452 -0.312981 7 1 0 -0.345584 1.781630 1.174048 8 1 0 0.456431 1.903424 -0.424233 9 6 0 -1.570913 -0.570540 0.742064 10 1 0 -1.536125 -1.658350 0.670902 11 1 0 -1.522063 -0.261674 1.787066 12 1 0 -2.492717 -0.202162 0.291438 13 6 0 0.905033 -0.566227 0.610948 14 1 0 0.873552 -0.315687 1.675557 15 1 0 0.828933 -1.647683 0.473074 16 8 0 2.004605 -0.086723 -0.058342 17 1 0 2.456899 0.599326 0.450950 18 7 0 -0.400076 0.009670 -0.002191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528443 2.6803726 2.6737726 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 284.9065487759 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001792 0.000012 -0.000121 Ang= -0.21 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) = -289.394707229 A.U. after 8 cycles NFock= 8 Conv=0.38D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000207 -0.000013776 -0.000012865 2 1 0.000000678 0.000006309 0.000003989 3 1 0.000000060 0.000002039 0.000002385 4 1 -0.000000397 0.000001256 0.000001203 5 6 0.000006078 0.000013704 -0.000011893 6 1 -0.000001719 -0.000001539 0.000000153 7 1 -0.000006599 -0.000000889 0.000002336 8 1 -0.000002315 -0.000003320 0.000001862 9 6 0.000004542 0.000000887 0.000000368 10 1 0.000000402 -0.000001154 0.000001483 11 1 0.000001765 0.000000725 -0.000000215 12 1 0.000002146 0.000001734 0.000002788 13 6 -0.000015381 -0.000003643 -0.000007850 14 1 0.000005624 0.000003665 0.000004582 15 1 0.000003155 -0.000002780 0.000000521 16 8 -0.000000064 0.000003906 -0.000003394 17 1 -0.000004145 -0.000003287 0.000004101 18 7 0.000006377 -0.000003836 0.000010443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015381 RMS 0.000005343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010849 RMS 0.000003136 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -8.00D-08 DEPred=-5.79D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.78D-03 DXMaxT set to 9.68D-01 ITU= 0 0 1 1 1 0 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00206 0.00270 0.00331 0.00397 0.00596 Eigenvalues --- 0.04467 0.04787 0.05213 0.05748 0.05803 Eigenvalues --- 0.05813 0.05863 0.05879 0.05931 0.06277 Eigenvalues --- 0.06561 0.08873 0.13730 0.14228 0.14618 Eigenvalues --- 0.15166 0.15674 0.15888 0.16006 0.16008 Eigenvalues --- 0.16039 0.16082 0.16105 0.16352 0.16810 Eigenvalues --- 0.20321 0.27673 0.30382 0.31990 0.32721 Eigenvalues --- 0.34007 0.34271 0.34735 0.34762 0.34767 Eigenvalues --- 0.34791 0.34829 0.34838 0.34890 0.35194 Eigenvalues --- 0.35544 0.49226 0.53854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.24736842D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91581 0.14210 -0.07511 0.01070 0.00650 Iteration 1 RMS(Cart)= 0.00013829 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 R2 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R3 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R4 2.85201 0.00001 -0.00001 0.00003 0.00002 2.85203 R5 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R7 2.05784 0.00000 0.00000 0.00001 0.00001 2.05785 R8 2.84287 -0.00001 -0.00001 -0.00004 -0.00005 2.84282 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06110 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84177 0.00001 -0.00001 0.00003 0.00002 2.84179 R13 2.06763 0.00001 0.00001 0.00001 0.00002 2.06766 R14 2.06521 0.00000 -0.00001 0.00000 -0.00001 2.06520 R15 2.59583 0.00000 -0.00002 0.00000 -0.00002 2.59581 R16 2.93420 0.00001 0.00009 -0.00002 0.00007 2.93427 R17 1.82690 0.00001 0.00001 0.00000 0.00001 1.82691 A1 1.93273 0.00001 0.00001 0.00004 0.00005 1.93278 A2 1.92037 0.00000 0.00000 0.00002 0.00002 1.92039 A3 1.89754 -0.00001 0.00001 -0.00005 -0.00004 1.89750 A4 1.92062 0.00000 0.00000 0.00001 0.00001 1.92063 A5 1.89321 0.00000 -0.00002 0.00000 -0.00002 1.89319 A6 1.89868 0.00000 0.00001 -0.00003 -0.00002 1.89867 A7 1.91478 0.00000 0.00000 0.00002 0.00002 1.91480 A8 1.91768 0.00000 -0.00002 -0.00001 -0.00004 1.91764 A9 1.90053 0.00000 0.00000 0.00001 0.00001 1.90055 A10 1.93021 0.00000 -0.00001 -0.00003 -0.00004 1.93017 A11 1.90352 0.00000 0.00002 0.00000 0.00002 1.90355 A12 1.89671 0.00000 0.00002 0.00000 0.00002 1.89673 A13 1.92143 0.00000 -0.00001 0.00000 -0.00001 1.92142 A14 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A15 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A16 1.91579 0.00000 -0.00001 -0.00001 -0.00003 1.91576 A17 1.90713 0.00000 0.00001 0.00001 0.00001 1.90714 A18 1.90010 0.00000 0.00001 0.00001 0.00002 1.90013 A19 1.92553 0.00000 0.00003 -0.00001 0.00002 1.92555 A20 2.00114 0.00000 0.00003 0.00001 0.00004 2.00118 A21 1.84950 -0.00001 -0.00005 -0.00001 -0.00006 1.84944 A22 1.91739 0.00000 -0.00002 0.00000 -0.00002 1.91738 A23 1.83245 0.00000 -0.00005 0.00001 -0.00004 1.83241 A24 1.92939 0.00001 0.00006 0.00000 0.00005 1.92944 A25 1.94501 0.00000 0.00003 0.00000 0.00003 1.94503 A26 1.91287 0.00000 0.00001 -0.00002 -0.00001 1.91287 A27 1.92224 0.00000 0.00002 -0.00001 0.00002 1.92226 A28 1.89792 0.00000 -0.00001 0.00001 0.00000 1.89791 A29 1.92218 0.00000 -0.00001 0.00001 0.00000 1.92218 A30 1.91616 0.00000 0.00000 -0.00003 -0.00002 1.91614 A31 1.89219 0.00000 -0.00002 0.00003 0.00002 1.89221 D1 -0.99153 0.00000 -0.00009 -0.00009 -0.00018 -0.99171 D2 1.12578 0.00000 -0.00008 -0.00009 -0.00018 1.12560 D3 -3.08628 0.00000 -0.00010 -0.00005 -0.00015 -3.08643 D4 1.11141 0.00000 -0.00009 -0.00007 -0.00016 1.11125 D5 -3.05446 0.00000 -0.00008 -0.00007 -0.00015 -3.05462 D6 -0.98334 0.00000 -0.00010 -0.00003 -0.00013 -0.98346 D7 -3.08277 0.00000 -0.00010 -0.00006 -0.00017 -3.08293 D8 -0.96545 0.00000 -0.00010 -0.00007 -0.00016 -0.96562 D9 1.10567 0.00000 -0.00011 -0.00002 -0.00013 1.10554 D10 1.06069 0.00000 0.00023 0.00004 0.00027 1.06096 D11 -1.05666 0.00000 0.00020 0.00006 0.00025 -1.05641 D12 -3.13892 0.00000 0.00022 0.00002 0.00025 -3.13868 D13 -3.13341 0.00000 0.00024 0.00008 0.00032 -3.13309 D14 1.03243 0.00000 0.00021 0.00009 0.00030 1.03273 D15 -1.04984 0.00000 0.00023 0.00006 0.00029 -1.04954 D16 -1.02788 0.00000 0.00025 0.00004 0.00029 -1.02759 D17 3.13795 0.00000 0.00022 0.00006 0.00027 3.13822 D18 1.05568 0.00000 0.00024 0.00003 0.00027 1.05595 D19 1.06162 0.00000 0.00000 -0.00010 -0.00010 1.06152 D20 -3.10982 0.00000 0.00003 -0.00012 -0.00009 -3.10991 D21 -1.01301 0.00000 0.00002 -0.00013 -0.00011 -1.01312 D22 -3.11977 0.00000 0.00000 -0.00010 -0.00010 -3.11986 D23 -1.00802 0.00000 0.00003 -0.00012 -0.00009 -1.00811 D24 1.08879 0.00000 0.00001 -0.00013 -0.00011 1.08868 D25 -1.02759 0.00000 0.00000 -0.00010 -0.00011 -1.02769 D26 1.08417 0.00000 0.00002 -0.00013 -0.00010 1.08406 D27 -3.10221 0.00000 0.00001 -0.00013 -0.00012 -3.10234 D28 -0.27513 0.00000 -0.00042 0.00004 -0.00038 -0.27551 D29 -2.45504 0.00000 -0.00046 0.00005 -0.00042 -2.45546 D30 1.81387 0.00000 -0.00042 0.00003 -0.00039 1.81348 D31 -3.07729 0.00000 0.00004 0.00006 0.00010 -3.07719 D32 1.11319 0.00000 0.00002 0.00009 0.00012 1.11331 D33 -0.98736 0.00000 0.00005 0.00008 0.00013 -0.98724 D34 -1.03901 0.00000 0.00002 0.00005 0.00007 -1.03893 D35 -3.13171 0.00000 0.00001 0.00009 0.00010 -3.13162 D36 1.05092 0.00000 0.00003 0.00007 0.00010 1.05102 D37 1.02780 0.00000 0.00000 0.00006 0.00006 1.02786 D38 -1.06490 0.00000 -0.00001 0.00009 0.00008 -1.06482 D39 3.11773 0.00000 0.00001 0.00008 0.00009 3.11782 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000662 0.000060 NO RMS Displacement 0.000138 0.000040 NO Predicted change in Energy=-5.323354D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425466 -0.867659 -1.244731 2 1 0 1.293957 -1.522958 -1.177476 3 1 0 -0.494025 -1.449184 -1.285967 4 1 0 0.505118 -0.231275 -2.126744 5 6 0 0.355977 -0.853950 1.216777 6 1 0 1.261274 -1.460532 1.243301 7 1 0 0.316545 -0.212855 2.098960 8 1 0 -0.520468 -1.498723 1.172437 9 6 0 1.580612 0.916632 0.013799 10 1 0 1.566582 1.555487 -0.870096 11 1 0 1.547233 1.526573 0.917498 12 1 0 2.485135 0.308084 0.012961 13 6 0 -0.897159 0.884798 -0.072410 14 1 0 -0.848484 1.544636 0.799037 15 1 0 -0.801956 1.464967 -0.993645 16 8 0 -2.020014 0.095770 -0.131829 17 1 0 -2.475263 0.064182 0.720448 18 7 0 0.382922 0.007732 -0.016050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088732 1.792789 0.000000 4 H 1.090539 1.786567 1.785636 0.000000 5 C 2.462527 2.657033 2.709342 3.404277 0.000000 6 H 2.690796 2.421803 3.078701 3.666068 1.090050 7 H 3.408944 3.661521 3.693678 4.229950 1.091240 8 H 2.671280 2.968976 2.459045 3.680061 1.088969 9 C 2.470213 2.730001 3.404497 2.656370 2.466141 10 H 2.704465 3.105741 3.667028 2.428660 3.409690 11 H 3.415545 3.708464 4.228135 3.666531 2.678722 12 H 2.684473 2.487722 3.694672 2.964745 2.707916 13 C 2.488931 3.437942 2.661336 2.726222 2.501119 14 H 3.408681 4.231642 3.665494 3.680530 2.716330 15 H 2.647783 3.654359 2.944920 2.422725 3.406486 16 O 2.854316 3.833544 2.459178 3.234646 2.892410 17 H 3.625533 4.508675 3.200201 4.132369 3.017487 18 N 1.509231 2.126478 2.122341 2.127696 1.504355 6 7 8 9 10 6 H 0.000000 7 H 1.783638 0.000000 8 H 1.783559 1.792342 0.000000 9 C 2.695286 2.687286 3.404544 0.000000 10 H 3.695407 3.674903 4.225626 1.090688 0.000000 11 H 3.018397 2.436402 3.673254 1.090786 1.787932 12 H 2.477817 3.053777 3.693587 1.090180 1.783127 13 C 3.448260 2.718963 2.715273 2.479475 2.675097 14 H 3.698579 2.477068 3.083676 2.628973 2.935757 15 H 4.221302 3.691928 3.681658 2.644286 2.373485 16 O 3.883286 3.245177 2.547971 3.695880 3.942015 17 H 4.069378 3.125897 2.543263 4.204302 4.592422 18 N 2.124445 2.127517 2.120854 1.503812 2.127437 11 12 13 14 15 11 H 0.000000 12 H 1.783974 0.000000 13 C 2.714193 3.432171 0.000000 14 H 2.398712 3.641427 1.094156 0.000000 15 H 3.029018 3.627203 1.092856 1.795055 0.000000 16 O 3.984161 4.512473 1.373645 2.082837 2.025116 17 H 4.284611 5.016531 1.947421 2.200985 2.774937 18 N 2.129321 2.123759 1.552748 2.131385 2.117348 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407334 2.952091 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 -0.465139 -0.380169 -1.458755 2 1 0 -1.352460 0.071479 -1.902478 3 1 0 0.437163 -0.022733 -1.952138 4 1 0 -0.524174 -1.466831 -1.529162 5 6 0 -0.401120 1.509103 0.119406 6 1 0 -1.323719 1.897582 -0.311990 7 1 0 -0.345170 1.781176 1.174702 8 1 0 0.456323 1.903568 -0.423772 9 6 0 -1.570935 -0.570776 0.741890 10 1 0 -1.536252 -1.658555 0.670230 11 1 0 -1.521992 -0.262399 1.787032 12 1 0 -2.492753 -0.202112 0.291522 13 6 0 0.905062 -0.566499 0.610692 14 1 0 0.873513 -0.316432 1.675421 15 1 0 0.828943 -1.647882 0.472310 16 8 0 2.004655 -0.086731 -0.058351 17 1 0 2.456771 0.599337 0.451088 18 7 0 -0.400092 0.009671 -0.002193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528606 2.6803009 2.6737126 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 284.9050746697 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 -0.000014 0.000009 Ang= -0.02 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) = -289.394707240 A.U. after 7 cycles NFock= 7 Conv=0.26D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001598 -0.000002201 -0.000003564 2 1 0.000000622 0.000000332 0.000000562 3 1 0.000000973 0.000000475 0.000000436 4 1 0.000000938 -0.000000550 -0.000000135 5 6 0.000001122 0.000002456 -0.000002447 6 1 -0.000001112 -0.000000273 0.000001336 7 1 -0.000001171 -0.000000349 0.000001296 8 1 -0.000000654 -0.000000056 0.000000686 9 6 -0.000000020 0.000000767 -0.000000941 10 1 -0.000000465 -0.000000232 0.000000275 11 1 -0.000000862 -0.000000108 0.000000594 12 1 -0.000000617 -0.000000547 0.000000945 13 6 -0.000001759 0.000000018 -0.000001545 14 1 0.000000089 0.000000241 -0.000000667 15 1 0.000000177 0.000000477 -0.000000562 16 8 0.000001733 0.000000319 0.000000492 17 1 -0.000000067 -0.000000359 -0.000001227 18 7 -0.000000527 -0.000000411 0.000004465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004465 RMS 0.000001220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003667 RMS 0.000000732 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.11D-08 DEPred=-5.32D-09 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.27D-03 DXMaxT set to 9.68D-01 ITU= 0 0 0 1 1 1 0 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00206 0.00275 0.00348 0.00385 0.00585 Eigenvalues --- 0.04486 0.04787 0.05252 0.05716 0.05804 Eigenvalues --- 0.05815 0.05867 0.05877 0.05919 0.06257 Eigenvalues --- 0.06564 0.08833 0.13594 0.14157 0.14550 Eigenvalues --- 0.14844 0.15650 0.15901 0.16004 0.16014 Eigenvalues --- 0.16050 0.16092 0.16121 0.16529 0.16976 Eigenvalues --- 0.20411 0.27271 0.30565 0.32688 0.33140 Eigenvalues --- 0.34058 0.34163 0.34732 0.34765 0.34777 Eigenvalues --- 0.34790 0.34832 0.34838 0.34894 0.35170 Eigenvalues --- 0.35622 0.49823 0.53879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.03618947D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02984 -0.02738 -0.00596 0.00346 0.00003 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R2 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R3 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R4 2.85203 0.00000 0.00000 0.00001 0.00001 2.85205 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R6 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R8 2.84282 0.00000 0.00000 0.00000 0.00000 2.84281 R9 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R14 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R15 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R16 2.93427 0.00000 0.00001 0.00000 0.00001 2.93428 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A2 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A3 1.89750 0.00000 0.00000 0.00000 0.00000 1.89749 A4 1.92063 0.00000 0.00000 0.00000 0.00000 1.92063 A5 1.89319 0.00000 0.00000 -0.00001 -0.00001 1.89318 A6 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A7 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A8 1.91764 0.00000 0.00000 -0.00001 -0.00001 1.91763 A9 1.90055 0.00000 0.00000 0.00001 0.00001 1.90056 A10 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A11 1.90355 0.00000 0.00000 0.00001 0.00001 1.90356 A12 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91454 0.00000 0.00000 0.00001 0.00001 1.91454 A15 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A16 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A17 1.90714 0.00000 0.00000 0.00000 0.00000 1.90713 A18 1.90013 0.00000 0.00000 -0.00001 -0.00001 1.90012 A19 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A20 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A21 1.84944 0.00000 0.00000 0.00000 -0.00001 1.84943 A22 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A23 1.83241 0.00000 0.00000 0.00000 0.00000 1.83242 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94504 A26 1.91287 0.00000 0.00000 0.00001 0.00001 1.91287 A27 1.92226 0.00000 0.00000 -0.00001 -0.00001 1.92225 A28 1.89791 0.00000 0.00000 0.00000 0.00001 1.89792 A29 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A30 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A31 1.89221 0.00000 0.00000 -0.00001 0.00000 1.89220 D1 -0.99171 0.00000 0.00000 0.00000 0.00000 -0.99172 D2 1.12560 0.00000 0.00000 0.00000 0.00000 1.12560 D3 -3.08643 0.00000 0.00000 -0.00001 -0.00001 -3.08644 D4 1.11125 0.00000 0.00000 0.00000 0.00000 1.11125 D5 -3.05462 0.00000 0.00000 0.00000 0.00000 -3.05462 D6 -0.98346 0.00000 0.00000 -0.00001 -0.00001 -0.98347 D7 -3.08293 0.00000 0.00000 -0.00001 0.00000 -3.08294 D8 -0.96562 0.00000 0.00000 0.00000 0.00000 -0.96562 D9 1.10554 0.00000 0.00000 -0.00001 -0.00001 1.10553 D10 1.06096 0.00000 0.00000 -0.00003 -0.00003 1.06094 D11 -1.05641 0.00000 0.00000 -0.00002 -0.00002 -1.05643 D12 -3.13868 0.00000 0.00000 -0.00002 -0.00002 -3.13869 D13 -3.13309 0.00000 0.00000 -0.00002 -0.00002 -3.13311 D14 1.03273 0.00000 0.00000 -0.00001 -0.00001 1.03271 D15 -1.04954 0.00000 0.00000 -0.00001 -0.00001 -1.04955 D16 -1.02759 0.00000 0.00000 -0.00002 -0.00002 -1.02762 D17 3.13822 0.00000 0.00000 -0.00002 -0.00002 3.13820 D18 1.05595 0.00000 0.00000 -0.00001 -0.00001 1.05594 D19 1.06152 0.00000 0.00000 0.00002 0.00002 1.06154 D20 -3.10991 0.00000 0.00000 0.00002 0.00002 -3.10989 D21 -1.01312 0.00000 0.00000 0.00002 0.00002 -1.01311 D22 -3.11986 0.00000 0.00000 0.00002 0.00002 -3.11985 D23 -1.00811 0.00000 0.00000 0.00002 0.00002 -1.00809 D24 1.08868 0.00000 0.00000 0.00002 0.00002 1.08869 D25 -1.02769 0.00000 0.00000 0.00002 0.00001 -1.02768 D26 1.08406 0.00000 0.00000 0.00002 0.00002 1.08408 D27 -3.10234 0.00000 0.00000 0.00002 0.00001 -3.10232 D28 -0.27551 0.00000 0.00001 -0.00004 -0.00003 -0.27554 D29 -2.45546 0.00000 0.00000 -0.00004 -0.00003 -2.45549 D30 1.81348 0.00000 0.00000 -0.00004 -0.00004 1.81344 D31 -3.07719 0.00000 0.00001 0.00003 0.00004 -3.07716 D32 1.11331 0.00000 0.00001 0.00002 0.00003 1.11334 D33 -0.98724 0.00000 0.00001 0.00002 0.00003 -0.98721 D34 -1.03893 0.00000 0.00001 0.00003 0.00003 -1.03890 D35 -3.13162 0.00000 0.00001 0.00002 0.00002 -3.13160 D36 1.05102 0.00000 0.00001 0.00002 0.00002 1.05104 D37 1.02786 0.00000 0.00001 0.00003 0.00004 1.02790 D38 -1.06482 0.00000 0.00001 0.00002 0.00003 -1.06479 D39 3.11782 0.00000 0.00001 0.00002 0.00003 3.11784 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.528770D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425481 -0.867659 -1.244742 2 1 0 1.293976 -1.522951 -1.177480 3 1 0 -0.494007 -1.449188 -1.285980 4 1 0 0.505135 -0.231275 -2.126754 5 6 0 0.355968 -0.853948 1.216775 6 1 0 1.261252 -1.460549 1.243305 7 1 0 0.316540 -0.212859 2.098964 8 1 0 -0.520486 -1.498709 1.172441 9 6 0 1.580606 0.916632 0.013800 10 1 0 1.566565 1.555497 -0.870086 11 1 0 1.547229 1.526559 0.917509 12 1 0 2.485128 0.308082 0.012950 13 6 0 -0.897161 0.884800 -0.072417 14 1 0 -0.848467 1.544657 0.799016 15 1 0 -0.801970 1.464952 -0.993664 16 8 0 -2.020017 0.095775 -0.131803 17 1 0 -2.475239 0.064179 0.720489 18 7 0 0.382921 0.007730 -0.016052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088731 1.792790 0.000000 4 H 1.090539 1.786566 1.785636 0.000000 5 C 2.462536 2.657044 2.709345 3.404285 0.000000 6 H 2.690801 2.421811 3.078692 3.666078 1.090049 7 H 3.408959 3.661531 3.693689 4.229965 1.091241 8 H 2.671301 2.969005 2.459062 3.680078 1.088969 9 C 2.470210 2.729995 3.404490 2.656370 2.466139 10 H 2.704464 3.105742 3.667022 2.428663 3.409686 11 H 3.415542 3.708453 4.228129 3.666535 2.678707 12 H 2.684455 2.487699 3.694653 2.964728 2.707920 13 C 2.488944 3.437952 2.661347 2.726235 2.501118 14 H 3.408689 4.231645 3.665509 3.680531 2.716337 15 H 2.647783 3.654359 2.944911 2.422726 3.406488 16 O 2.854347 3.833571 2.459215 3.234684 2.892393 17 H 3.625553 4.508686 3.200230 4.132398 3.017448 18 N 1.509237 2.126481 2.122341 2.127704 1.504353 6 7 8 9 10 6 H 0.000000 7 H 1.783637 0.000000 8 H 1.783555 1.792336 0.000000 9 C 2.695303 2.687289 3.404543 0.000000 10 H 3.695425 3.674902 4.225621 1.090688 0.000000 11 H 3.018399 2.436392 3.673238 1.090786 1.787935 12 H 2.477842 3.053785 3.693593 1.090180 1.783130 13 C 3.448265 2.718975 2.715267 2.479471 2.675081 14 H 3.698589 2.477089 3.083682 2.628950 2.935711 15 H 4.221312 3.691946 3.681648 2.644297 2.373484 16 O 3.883270 3.245162 2.547945 3.695875 3.942007 17 H 4.069336 3.125856 2.543215 4.204280 4.592400 18 N 2.124450 2.127524 2.120853 1.503810 2.127433 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.714194 3.432167 0.000000 14 H 2.398692 3.641411 1.094156 0.000000 15 H 3.029045 3.627207 1.092856 1.795054 0.000000 16 O 3.984148 4.512467 1.373642 2.082838 2.025115 17 H 4.284579 5.016507 1.947421 2.200993 2.774945 18 N 2.129316 2.123753 1.552752 2.131383 2.117354 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407335 2.952077 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 -0.465181 -0.380947 -1.458554 2 1 0 -1.352509 0.070475 -1.902493 3 1 0 0.437113 -0.023781 -1.952145 4 1 0 -0.524229 -1.467645 -1.528384 5 6 0 -0.401095 1.509166 0.118610 6 1 0 -1.323685 1.897442 -0.312988 7 1 0 -0.345130 1.781808 1.173760 8 1 0 0.456353 1.903332 -0.424779 9 6 0 -1.570924 -0.570366 0.742216 10 1 0 -1.536241 -1.658183 0.671146 11 1 0 -1.521963 -0.261418 1.787189 12 1 0 -2.492744 -0.201940 0.291658 13 6 0 0.905068 -0.566191 0.610974 14 1 0 0.873519 -0.315582 1.675576 15 1 0 0.828946 -1.647646 0.473146 16 8 0 2.004656 -0.086766 -0.058317 17 1 0 2.456759 0.599584 0.450753 18 7 0 -0.400092 0.009673 -0.002197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528435 2.6802978 2.6737150 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 284.9049545922 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000265 -0.000007 0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707235 A.U. after 5 cycles NFock= 5 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 0.000000230 -0.000000898 -0.000000421 2 1 0.000000598 -0.000000098 0.000000682 3 1 0.000000538 -0.000000382 0.000000009 4 1 0.000000816 -0.000000005 0.000000521 5 6 -0.000000474 0.000000391 -0.000000935 6 1 -0.000000322 0.000000254 0.000000596 7 1 -0.000000701 0.000000443 -0.000000115 8 1 -0.000000433 -0.000000070 0.000000002 9 6 0.000000280 0.000000459 0.000000173 10 1 0.000000208 -0.000000008 0.000000251 11 1 -0.000000300 0.000000265 0.000000292 12 1 -0.000000087 0.000000178 0.000000811 13 6 -0.000000350 -0.000000600 -0.000000559 14 1 -0.000000464 0.000000061 -0.000000722 15 1 0.000000213 -0.000000130 -0.000000587 16 8 0.000000661 -0.000000090 -0.000000541 17 1 -0.000000074 0.000000047 -0.000001166 18 7 -0.000000340 0.000000183 0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001710 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001113 RMS 0.000000222 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= 4.86D-09 DEPred=-1.53D-10 R=-3.18D+01 Trust test=-3.18D+01 RLast= 1.37D-04 DXMaxT set to 4.84D-01 ITU= -1 0 0 0 1 1 1 0 1 1 1 0 -1 1 1 1 -1 0 Eigenvalues --- 0.00206 0.00271 0.00347 0.00407 0.00559 Eigenvalues --- 0.04486 0.04765 0.05403 0.05667 0.05805 Eigenvalues --- 0.05814 0.05867 0.05875 0.05965 0.06295 Eigenvalues --- 0.06552 0.08924 0.13245 0.13821 0.14596 Eigenvalues --- 0.14689 0.15670 0.15925 0.15980 0.16026 Eigenvalues --- 0.16060 0.16089 0.16161 0.16823 0.17739 Eigenvalues --- 0.20388 0.26069 0.30239 0.32526 0.33913 Eigenvalues --- 0.34045 0.34576 0.34733 0.34767 0.34782 Eigenvalues --- 0.34804 0.34834 0.34864 0.35034 0.35248 Eigenvalues --- 0.35957 0.48984 0.53897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.87311928D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.97146 0.03839 -0.00954 -0.00154 0.00123 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R2 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R3 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R4 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R5 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R8 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R9 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R14 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R15 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R16 2.93428 0.00000 0.00000 0.00000 0.00000 2.93427 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A2 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A3 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A4 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A5 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A6 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A7 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A8 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A9 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A10 1.93016 0.00000 0.00000 0.00000 0.00000 1.93015 A11 1.90356 0.00000 0.00000 0.00000 0.00000 1.90355 A12 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A15 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A16 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A17 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A18 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A19 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A20 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A21 1.84943 0.00000 0.00000 0.00000 0.00000 1.84943 A22 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A23 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 A26 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A27 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A28 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A29 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A30 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A31 1.89220 0.00000 0.00000 0.00000 0.00000 1.89221 D1 -0.99172 0.00000 0.00000 -0.00001 -0.00001 -0.99172 D2 1.12560 0.00000 0.00000 -0.00001 -0.00001 1.12560 D3 -3.08644 0.00000 0.00000 -0.00001 -0.00001 -3.08644 D4 1.11125 0.00000 0.00000 -0.00001 -0.00001 1.11124 D5 -3.05462 0.00000 0.00000 -0.00001 -0.00001 -3.05462 D6 -0.98347 0.00000 0.00000 -0.00001 -0.00001 -0.98348 D7 -3.08294 0.00000 0.00000 -0.00001 -0.00001 -3.08294 D8 -0.96562 0.00000 0.00000 -0.00001 0.00000 -0.96562 D9 1.10553 0.00000 0.00000 -0.00001 -0.00001 1.10552 D10 1.06094 0.00000 0.00000 0.00000 0.00000 1.06094 D11 -1.05643 0.00000 0.00000 0.00000 0.00000 -1.05643 D12 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D13 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D14 1.03271 0.00000 0.00000 0.00000 0.00000 1.03272 D15 -1.04955 0.00000 0.00000 0.00000 0.00000 -1.04955 D16 -1.02762 0.00000 0.00000 0.00000 0.00000 -1.02762 D17 3.13820 0.00000 0.00000 0.00000 0.00000 3.13821 D18 1.05594 0.00000 0.00000 0.00000 0.00000 1.05594 D19 1.06154 0.00000 0.00000 0.00000 0.00000 1.06154 D20 -3.10989 0.00000 0.00000 0.00000 0.00000 -3.10989 D21 -1.01311 0.00000 0.00000 0.00000 0.00000 -1.01310 D22 -3.11985 0.00000 0.00000 0.00000 0.00000 -3.11984 D23 -1.00809 0.00000 0.00000 0.00000 0.00000 -1.00809 D24 1.08869 0.00000 0.00000 0.00001 0.00000 1.08870 D25 -1.02768 0.00000 0.00000 0.00000 0.00000 -1.02768 D26 1.08408 0.00000 0.00000 0.00000 0.00000 1.08408 D27 -3.10232 0.00000 0.00000 0.00000 0.00000 -3.10232 D28 -0.27554 0.00000 0.00000 0.00001 0.00001 -0.27553 D29 -2.45549 0.00000 0.00000 0.00001 0.00001 -2.45548 D30 1.81344 0.00000 0.00000 0.00001 0.00001 1.81345 D31 -3.07716 0.00000 0.00000 0.00000 0.00001 -3.07715 D32 1.11334 0.00000 0.00000 0.00001 0.00001 1.11334 D33 -0.98721 0.00000 0.00000 0.00000 0.00000 -0.98721 D34 -1.03890 0.00000 0.00000 0.00000 0.00001 -1.03890 D35 -3.13160 0.00000 0.00000 0.00001 0.00001 -3.13159 D36 1.05104 0.00000 0.00000 0.00000 0.00000 1.05105 D37 1.02790 0.00000 0.00000 0.00000 0.00001 1.02791 D38 -1.06479 0.00000 0.00000 0.00001 0.00001 -1.06479 D39 3.11784 0.00000 0.00000 0.00000 0.00000 3.11785 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.219858D-11 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) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(5,8) 1.089 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5044 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0929 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3736 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5528 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.7402 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0302 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.7184 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0443 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.4713 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.7858 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.71 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8724 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.8939 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.5897 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.0658 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.6748 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0894 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.6953 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.1282 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.7651 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.2708 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.8689 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3257 -DE/DX = 0.0 ! ! A20 A(14,13,16) 114.6591 -DE/DX = 0.0 ! ! A21 A(14,13,18) 105.9647 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.8577 -DE/DX = 0.0 ! ! A23 A(15,13,18) 104.9898 -DE/DX = 0.0 ! ! A24 A(16,13,18) 110.5487 -DE/DX = 0.0 ! ! A25 A(13,16,17) 111.4424 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.5996 -DE/DX = 0.0 ! ! A27 A(1,18,9) 110.137 -DE/DX = 0.0 ! ! A28 A(1,18,13) 108.7427 -DE/DX = 0.0 ! ! A29 A(5,18,9) 110.1327 -DE/DX = 0.0 ! ! A30 A(5,18,13) 109.7866 -DE/DX = 0.0 ! ! A31 A(9,18,13) 108.4154 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -56.8211 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 64.4923 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -176.8397 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 63.6699 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -175.0167 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -56.3487 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -176.6393 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -55.3258 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 63.3421 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 60.7872 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.5289 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -179.8339 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) -179.5138 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.1702 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -60.1348 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -58.8781 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 179.8059 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 60.5009 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 60.8217 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) -178.1835 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -58.0466 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -178.7541 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -57.7592 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 62.3776 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -58.8815 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 62.1133 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -177.7499 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) -15.7871 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) -140.6893 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) 103.9023 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) -176.308 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 63.7894 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -56.563 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -59.5247 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) -179.4272 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 60.2204 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 58.8943 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -61.0083 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) 178.6393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425481 -0.867659 -1.244742 2 1 0 1.293976 -1.522951 -1.177480 3 1 0 -0.494007 -1.449188 -1.285980 4 1 0 0.505135 -0.231275 -2.126754 5 6 0 0.355968 -0.853948 1.216775 6 1 0 1.261252 -1.460549 1.243305 7 1 0 0.316540 -0.212859 2.098964 8 1 0 -0.520486 -1.498709 1.172441 9 6 0 1.580606 0.916632 0.013800 10 1 0 1.566565 1.555497 -0.870086 11 1 0 1.547229 1.526559 0.917509 12 1 0 2.485128 0.308082 0.012950 13 6 0 -0.897161 0.884800 -0.072417 14 1 0 -0.848467 1.544657 0.799016 15 1 0 -0.801970 1.464952 -0.993664 16 8 0 -2.020017 0.095775 -0.131803 17 1 0 -2.475239 0.064179 0.720489 18 7 0 0.382921 0.007730 -0.016052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088731 1.792790 0.000000 4 H 1.090539 1.786566 1.785636 0.000000 5 C 2.462536 2.657044 2.709345 3.404285 0.000000 6 H 2.690801 2.421811 3.078692 3.666078 1.090049 7 H 3.408959 3.661531 3.693689 4.229965 1.091241 8 H 2.671301 2.969005 2.459062 3.680078 1.088969 9 C 2.470210 2.729995 3.404490 2.656370 2.466139 10 H 2.704464 3.105742 3.667022 2.428663 3.409686 11 H 3.415542 3.708453 4.228129 3.666535 2.678707 12 H 2.684455 2.487699 3.694653 2.964728 2.707920 13 C 2.488944 3.437952 2.661347 2.726235 2.501118 14 H 3.408689 4.231645 3.665509 3.680531 2.716337 15 H 2.647783 3.654359 2.944911 2.422726 3.406488 16 O 2.854347 3.833571 2.459215 3.234684 2.892393 17 H 3.625553 4.508686 3.200230 4.132398 3.017448 18 N 1.509237 2.126481 2.122341 2.127704 1.504353 6 7 8 9 10 6 H 0.000000 7 H 1.783637 0.000000 8 H 1.783555 1.792336 0.000000 9 C 2.695303 2.687289 3.404543 0.000000 10 H 3.695425 3.674902 4.225621 1.090688 0.000000 11 H 3.018399 2.436392 3.673238 1.090786 1.787935 12 H 2.477842 3.053785 3.693593 1.090180 1.783130 13 C 3.448265 2.718975 2.715267 2.479471 2.675081 14 H 3.698589 2.477089 3.083682 2.628950 2.935711 15 H 4.221312 3.691946 3.681648 2.644297 2.373484 16 O 3.883270 3.245162 2.547945 3.695875 3.942007 17 H 4.069336 3.125856 2.543215 4.204280 4.592400 18 N 2.124450 2.127524 2.120853 1.503810 2.127433 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.714194 3.432167 0.000000 14 H 2.398692 3.641411 1.094156 0.000000 15 H 3.029045 3.627207 1.092856 1.795054 0.000000 16 O 3.984148 4.512467 1.373642 2.082838 2.025115 17 H 4.284579 5.016507 1.947421 2.200993 2.774945 18 N 2.129316 2.123753 1.552752 2.131383 2.117354 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407335 2.952077 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 -0.465181 -0.380947 -1.458554 2 1 0 -1.352509 0.070475 -1.902493 3 1 0 0.437113 -0.023781 -1.952145 4 1 0 -0.524229 -1.467645 -1.528384 5 6 0 -0.401095 1.509166 0.118610 6 1 0 -1.323685 1.897442 -0.312988 7 1 0 -0.345130 1.781808 1.173760 8 1 0 0.456353 1.903332 -0.424779 9 6 0 -1.570924 -0.570366 0.742216 10 1 0 -1.536241 -1.658183 0.671146 11 1 0 -1.521963 -0.261418 1.787189 12 1 0 -2.492744 -0.201940 0.291658 13 6 0 0.905068 -0.566191 0.610974 14 1 0 0.873519 -0.315582 1.675576 15 1 0 0.828946 -1.647646 0.473146 16 8 0 2.004656 -0.086766 -0.058317 17 1 0 2.456759 0.599584 0.450753 18 7 0 -0.400092 0.009673 -0.002197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528435 2.6802978 2.6737150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03966 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938281 0.391115 0.389122 0.389072 -0.046607 -0.003365 2 H 0.391115 0.505071 -0.022301 -0.024009 -0.003240 0.003395 3 H 0.389122 -0.022301 0.474007 -0.021558 -0.003006 -0.000307 4 H 0.389072 -0.024009 -0.021558 0.506170 0.003874 0.000018 5 C -0.046607 -0.003240 -0.003006 0.003874 4.942799 0.392160 6 H -0.003365 0.003395 -0.000307 0.000018 0.392160 0.493680 7 H 0.003936 0.000049 0.000014 -0.000202 0.387539 -0.023187 8 H -0.002799 -0.000539 0.003211 0.000042 0.386633 -0.021882 9 C -0.043569 -0.003290 0.003707 -0.002715 -0.042114 -0.002642 10 H -0.003422 -0.000320 0.000017 0.003256 0.004072 0.000011 11 H 0.003939 -0.000009 -0.000182 0.000042 -0.003090 -0.000388 12 H -0.002435 0.003097 0.000007 -0.000520 -0.003453 0.002948 13 C -0.039804 0.003543 -0.005796 -0.002217 -0.033159 0.003679 14 H 0.004341 -0.000158 0.000336 -0.000023 -0.005391 -0.000040 15 H -0.004801 -0.000042 -0.000241 0.003717 0.004593 -0.000144 16 O -0.004475 0.000073 0.011014 -0.000240 -0.000086 0.000204 17 H 0.000025 -0.000005 -0.000288 0.000003 0.001972 -0.000018 18 N 0.234241 -0.029292 -0.028623 -0.030275 0.225055 -0.028515 7 8 9 10 11 12 1 C 0.003936 -0.002799 -0.043569 -0.003422 0.003939 -0.002435 2 H 0.000049 -0.000539 -0.003290 -0.000320 -0.000009 0.003097 3 H 0.000014 0.003211 0.003707 0.000017 -0.000182 0.000007 4 H -0.000202 0.000042 -0.002715 0.003256 0.000042 -0.000520 5 C 0.387539 0.386633 -0.042114 0.004072 -0.003090 -0.003453 6 H -0.023187 -0.021882 -0.002642 0.000011 -0.000388 0.002948 7 H 0.514767 -0.023882 -0.003162 0.000004 0.003267 -0.000342 8 H -0.023882 0.498281 0.004100 -0.000187 0.000036 -0.000054 9 C -0.003162 0.004100 4.920458 0.389734 0.389137 0.391297 10 H 0.000004 -0.000187 0.389734 0.501421 -0.023641 -0.023139 11 H 0.003267 0.000036 0.389137 -0.023641 0.506252 -0.023206 12 H -0.000342 -0.000054 0.391297 -0.023139 -0.023206 0.496933 13 C -0.002092 -0.003738 -0.035587 -0.002557 -0.003344 0.002799 14 H 0.003612 0.000187 0.000324 -0.000733 0.003941 -0.000068 15 H -0.000034 0.000225 -0.000503 0.004629 -0.000398 -0.000247 16 O -0.000482 0.010584 0.002112 0.000045 0.000026 -0.000081 17 H -0.000044 0.000198 -0.000083 0.000004 -0.000013 0.000003 18 N -0.030478 -0.032504 0.232368 -0.029921 -0.029723 -0.027542 13 14 15 16 17 18 1 C -0.039804 0.004341 -0.004801 -0.004475 0.000025 0.234241 2 H 0.003543 -0.000158 -0.000042 0.000073 -0.000005 -0.029292 3 H -0.005796 0.000336 -0.000241 0.011014 -0.000288 -0.028623 4 H -0.002217 -0.000023 0.003717 -0.000240 0.000003 -0.030275 5 C -0.033159 -0.005391 0.004593 -0.000086 0.001972 0.225055 6 H 0.003679 -0.000040 -0.000144 0.000204 -0.000018 -0.028515 7 H -0.002092 0.003612 -0.000034 -0.000482 -0.000044 -0.030478 8 H -0.003738 0.000187 0.000225 0.010584 0.000198 -0.032504 9 C -0.035587 0.000324 -0.000503 0.002112 -0.000083 0.232368 10 H -0.002557 -0.000733 0.004629 0.000045 0.000004 -0.029921 11 H -0.003344 0.003941 -0.000398 0.000026 -0.000013 -0.029723 12 H 0.002799 -0.000068 -0.000247 -0.000081 0.000003 -0.027542 13 C 4.733963 0.386352 0.402651 0.274765 -0.025486 0.165877 14 H 0.386352 0.556291 -0.033449 -0.025108 -0.011227 -0.039510 15 H 0.402651 -0.033449 0.530542 -0.037692 0.005453 -0.048969 16 O 0.274765 -0.025108 -0.037692 8.022591 0.297590 -0.062571 17 H -0.025486 -0.011227 0.005453 0.297590 0.377020 0.000484 18 N 0.165877 -0.039510 -0.048969 -0.062571 0.000484 6.962885 Mulliken charges: 1 1 C -0.202795 2 H 0.176863 3 H 0.200866 4 H 0.175563 5 C -0.208549 6 H 0.184393 7 H 0.170718 8 H 0.182087 9 C -0.199572 10 H 0.180728 11 H 0.177351 12 H 0.184003 13 C 0.180153 14 H 0.160323 15 H 0.174712 16 O -0.488271 17 H 0.354413 18 N -0.402986 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350497 5 C 0.328649 9 C 0.342510 13 C 0.515188 16 O -0.133858 18 N -0.402986 Electronic spatial extent (au): = 608.4852 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7882 Z= 1.3317 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0471 ZZ= -30.4792 XY= 2.8301 XZ= 3.0417 YZ= 0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3990 ZZ= -0.8312 XY= 2.8301 XZ= 3.0417 YZ= 0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8215 YYY= 1.2220 ZZZ= -0.5295 XYY= 1.6883 XXY= 7.7574 XXZ= 7.8355 XZZ= 0.7805 YZZ= -0.3531 YYZ= 0.6175 XYZ= 1.4767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2909 YYYY= -175.1760 ZZZZ= -176.0205 XXXY= 22.9187 XXXZ= 16.2090 YYYX= 1.3383 YYYZ= 0.9399 ZZZX= 1.9338 ZZZY= 3.3413 XXYY= -82.0813 XXZZ= -82.6880 YYZZ= -62.5999 XXYZ= -1.0196 YYXZ= 1.2744 ZZXY= 1.5991 N-N= 2.849049545922D+02 E-N=-1.231896011486D+03 KE= 2.866401920309D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|PJ M11|18-Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine scf=conver=9||NCH3OH+ opt1||1,1|C,0.425480969,-0.8 67659403,-1.2447416496|H,1.293976022,-1.5229507551,-1.1774803984|H,-0. 4940071902,-1.4491876327,-1.2859796876|H,0.5051345135,-0.2312752591,-2 .1267543547|C,0.3559677477,-0.8539477114,1.2167747438|H,1.2612515805,- 1.4605485073,1.2433052707|H,0.3165403487,-0.2128593712,2.0989640425|H, -0.5204859888,-1.4987094859,1.1724405432|C,1.5806063373,0.9166319722,0 .0138001077|H,1.5665651928,1.5554965711,-0.8700864431|H,1.54722858,1.5 265586506,0.9175093931|H,2.4851277257,0.3080820321,0.0129501234|C,-0.8 971611093,0.884800084,-0.072417205|H,-0.848466979,1.544656818,0.799016 1639|H,-0.8019697251,1.4649524523,-0.9936643022|O,-2.0200170223,0.0957 750044,-0.1318028768|H,-2.475239354,0.0641789397,0.7204887053|N,0.3829 209016,0.0077303514,-0.0160517361||Version=EM64W-G09RevD.01|State=1-A| HF=-289.3947072|RMSD=8.369e-010|RMSF=5.163e-007|Dipole=0.5835036,0.189 433,0.5741571|Quadrupole=0.9042394,-0.6971475,-0.2070919,-0.4498755,-3 .0619073,-0.0247881|PG=C01 [X(C4H12N1O1)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 13 minutes 19.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 13:28:08 2014.