Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2008. 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 12-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_ DP_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- [N(CH3)3(CH2OH)]+ Optimisation2 ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.57504 0.92177 -0.00006 H -1.54506 1.54428 -0.89489 H -2.48295 0.31894 0.00042 H -1.54459 1.54501 0.89425 C -0.41498 -0.87425 -1.2351 H -0.42133 -0.23148 -2.11603 H 0.47171 -1.50421 -1.2357 H -1.32087 -1.47942 -1.20675 C 0.87968 0.84177 -0.00057 H 0.83246 1.47149 0.89715 H 0.83242 1.47037 -0.89906 C -0.41442 -0.87336 1.23574 H -1.32026 -1.47864 1.20819 H 0.47233 -1.50324 1.23642 H -0.42048 -0.22996 2.11621 N -0.38562 -0.00217 0. O 1.93902 -0.05304 -0.00001 H 1.99161 -1.15456 0.08801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0898 estimate D2E/DX2 ! ! R3 R(1,4) 1.0905 estimate D2E/DX2 ! ! R4 R(1,16) 1.5061 estimate D2E/DX2 ! ! R5 R(5,6) 1.0905 estimate D2E/DX2 ! ! R6 R(5,7) 1.0877 estimate D2E/DX2 ! ! R7 R(5,8) 1.0898 estimate D2E/DX2 ! ! R8 R(5,16) 1.5122 estimate D2E/DX2 ! ! R9 R(9,10) 1.0976 estimate D2E/DX2 ! ! R10 R(9,11) 1.0976 estimate D2E/DX2 ! ! R11 R(9,16) 1.5209 estimate D2E/DX2 ! ! R12 R(9,17) 1.3867 estimate D2E/DX2 ! ! R13 R(12,13) 1.0898 estimate D2E/DX2 ! ! R14 R(12,14) 1.0877 estimate D2E/DX2 ! ! R15 R(12,15) 1.0905 estimate D2E/DX2 ! ! R16 R(12,16) 1.5122 estimate D2E/DX2 ! ! R17 R(17,18) 1.1063 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.8182 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2389 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.1794 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.8181 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.577 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.1792 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.2233 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0888 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.6615 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.8566 estimate D2E/DX2 ! ! A11 A(7,5,16) 108.5794 estimate D2E/DX2 ! ! A12 A(8,5,16) 108.3684 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.8228 estimate D2E/DX2 ! ! A14 A(10,9,16) 106.3949 estimate D2E/DX2 ! ! A15 A(10,9,17) 113.7512 estimate D2E/DX2 ! ! A16 A(11,9,16) 106.396 estimate D2E/DX2 ! ! A17 A(11,9,17) 113.7531 estimate D2E/DX2 ! ! A18 A(16,9,17) 106.1099 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.8563 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0888 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.369 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.2235 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.5786 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.6617 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.7797 estimate D2E/DX2 ! ! A26 A(1,16,9) 108.4572 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.7799 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.6234 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.5613 estimate D2E/DX2 ! ! A30 A(9,16,12) 109.6219 estimate D2E/DX2 ! ! A31 A(9,17,18) 132.755 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -59.4586 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 60.2953 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -179.9524 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 60.2504 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -179.9957 estimate D2E/DX2 ! ! D6 D(3,1,16,12) -60.2434 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.9591 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -60.2869 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 59.4653 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 57.8438 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -61.1957 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 178.47 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 177.7412 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 58.7016 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -61.6327 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -61.7693 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.1912 estimate D2E/DX2 ! ! D18 D(8,5,16,12) 58.8569 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 58.5146 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 178.3663 estimate D2E/DX2 ! ! D21 D(10,9,16,12) -61.3364 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -58.553 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 61.2987 estimate D2E/DX2 ! ! D24 D(11,9,16,12) -178.404 estimate D2E/DX2 ! ! D25 D(17,9,16,1) 179.9794 estimate D2E/DX2 ! ! D26 D(17,9,16,5) -60.169 estimate D2E/DX2 ! ! D27 D(17,9,16,12) 60.1284 estimate D2E/DX2 ! ! D28 D(10,9,17,18) 110.45 estimate D2E/DX2 ! ! D29 D(11,9,17,18) -122.7925 estimate D2E/DX2 ! ! D30 D(16,9,17,18) -6.1701 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 61.7758 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -58.8503 estimate D2E/DX2 ! ! D33 D(13,12,16,9) -179.1854 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -177.7351 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 61.6389 estimate D2E/DX2 ! ! D36 D(14,12,16,9) -58.6962 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -57.8379 estimate D2E/DX2 ! ! D38 D(15,12,16,5) -178.4639 estimate D2E/DX2 ! ! D39 D(15,12,16,9) 61.2009 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 -1.575036 0.921767 -0.000062 2 1 0 -1.545058 1.544280 -0.894889 3 1 0 -2.482952 0.318939 0.000422 4 1 0 -1.544587 1.545005 0.894246 5 6 0 -0.414982 -0.874247 -1.235101 6 1 0 -0.421331 -0.231478 -2.116028 7 1 0 0.471708 -1.504210 -1.235696 8 1 0 -1.320871 -1.479415 -1.206754 9 6 0 0.879682 0.841767 -0.000567 10 1 0 0.832458 1.471485 0.897148 11 1 0 0.832420 1.470370 -0.899062 12 6 0 -0.414419 -0.873361 1.235737 13 1 0 -1.320259 -1.478640 1.208188 14 1 0 0.472334 -1.503240 1.236423 15 1 0 -0.420477 -0.229964 2.116207 16 7 0 -0.385623 -0.002171 0.000001 17 8 0 1.939016 -0.053041 -0.000007 18 1 0 1.991613 -1.154555 0.088010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090475 0.000000 3 H 1.089823 1.784009 0.000000 4 H 1.090477 1.789135 1.784009 0.000000 5 C 2.469152 2.691113 2.688254 3.415100 0.000000 6 H 2.671764 2.430485 3.005429 3.671423 1.090516 7 H 3.406071 3.671074 3.685360 4.230817 1.087692 8 H 2.699330 3.047991 2.458004 3.689359 1.089801 9 C 2.456021 2.678190 3.403037 2.678118 2.478898 10 H 2.627395 2.978133 3.622765 2.378183 3.406619 11 H 2.627739 2.378630 3.623059 2.978538 2.676969 12 C 2.469153 3.415099 2.688199 2.691169 2.470838 13 H 2.699395 3.689378 2.458016 3.048165 2.674786 14 H 3.406065 4.230808 3.685343 3.671083 2.700258 15 H 2.671720 3.671420 3.005269 2.430499 3.412682 16 N 1.506109 2.129936 2.121768 2.129936 1.512235 17 O 3.646754 3.935863 4.437586 3.935598 2.782291 18 H 4.127936 4.556077 4.711750 4.521322 2.760596 6 7 8 9 10 6 H 0.000000 7 H 1.786715 0.000000 8 H 1.786980 1.792984 0.000000 9 C 2.705488 2.682461 3.418363 0.000000 10 H 3.681209 3.678848 4.215571 1.097573 0.000000 11 H 2.439095 3.015222 3.665047 1.097574 1.796210 12 C 3.412681 2.700217 2.674831 2.478873 2.677246 13 H 3.662499 3.030572 2.414942 3.418350 3.665266 14 H 3.695260 2.472119 3.030720 2.682375 3.015590 15 H 4.232235 3.695261 3.662500 2.705504 2.439442 16 N 2.128717 2.125579 2.124428 1.520930 2.111932 17 O 3.175000 2.405371 3.757345 1.386676 2.086513 18 H 3.395902 2.045621 3.571344 2.286818 2.982353 11 12 13 14 15 11 H 0.000000 12 C 3.406618 0.000000 13 H 4.215589 1.089802 0.000000 14 H 3.678629 1.087694 1.792984 0.000000 15 H 3.681404 1.090515 1.786980 1.786719 0.000000 16 N 2.111947 1.512232 2.124434 2.125568 2.128716 17 O 2.086537 2.781842 3.756986 2.404785 3.174409 18 H 3.034513 2.680548 3.511171 1.936141 3.284300 16 17 18 16 N 0.000000 17 O 2.325196 0.000000 18 H 2.643290 1.106276 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645149 -0.793532 -0.059040 2 1 0 -1.680627 -1.473786 0.792507 3 1 0 -2.489798 -0.106063 -0.018210 4 1 0 -1.671271 -1.356261 -0.992739 5 6 0 -0.321340 0.794765 1.290609 6 1 0 -0.394880 0.098871 2.126998 7 1 0 0.622652 1.333532 1.331641 8 1 0 -1.163604 1.486202 1.303789 9 6 0 0.805605 -0.954285 -0.056889 10 1 0 0.701566 -1.515624 -0.994301 11 1 0 0.692644 -1.633272 0.798030 12 6 0 -0.308496 0.957193 -1.174851 13 1 0 -1.150980 1.645040 -1.105891 14 1 0 0.635557 1.495954 -1.135103 15 1 0 -0.372989 0.377103 -2.096025 16 7 0 -0.371157 0.007578 0.000372 17 8 0 1.947298 -0.169341 0.000290 18 1 0 2.107722 0.925140 -0.014593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370619 2.7887888 2.7650172 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 286.3741592515 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= 4.74D-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) = -289.348797147 A.U. after 14 cycles NFock= 14 Conv=0.23D-09 -V/T= 2.0102 ********************************************************************** 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 -- -19.33388 -14.64551 -10.47570 -10.41890 -10.41705 Alpha occ. eigenvalues -- -10.41682 -1.22625 -1.15972 -0.93277 -0.92925 Alpha occ. eigenvalues -- -0.90381 -0.80763 -0.73459 -0.70682 -0.70231 Alpha occ. eigenvalues -- -0.66300 -0.64378 -0.60874 -0.59718 -0.59172 Alpha occ. eigenvalues -- -0.58618 -0.58398 -0.58259 -0.49858 -0.45551 Alpha virt. eigenvalues -- -0.16862 -0.12519 -0.07214 -0.06984 -0.06877 Alpha virt. eigenvalues -- -0.05346 -0.03342 -0.02591 -0.01822 -0.01299 Alpha virt. eigenvalues -- -0.00505 0.00620 0.00961 0.02054 0.03155 Alpha virt. eigenvalues -- 0.04093 0.07716 0.28155 0.28938 0.29859 Alpha virt. eigenvalues -- 0.31475 0.32502 0.37090 0.40635 0.42569 Alpha virt. eigenvalues -- 0.46185 0.53023 0.54702 0.54915 0.55175 Alpha virt. eigenvalues -- 0.61061 0.61373 0.63540 0.66072 0.66422 Alpha virt. eigenvalues -- 0.68740 0.69055 0.70401 0.70994 0.72349 Alpha virt. eigenvalues -- 0.73255 0.73567 0.75695 0.76363 0.77485 Alpha virt. eigenvalues -- 0.87490 0.89752 1.00430 1.03413 1.12225 Alpha virt. eigenvalues -- 1.16282 1.24800 1.26983 1.28678 1.29971 Alpha virt. eigenvalues -- 1.30127 1.44832 1.50006 1.52088 1.60425 Alpha virt. eigenvalues -- 1.62680 1.62752 1.63124 1.64592 1.65471 Alpha virt. eigenvalues -- 1.67949 1.70332 1.73526 1.77728 1.80968 Alpha virt. eigenvalues -- 1.82582 1.83260 1.84532 1.86761 1.86865 Alpha virt. eigenvalues -- 1.88977 1.90050 1.91263 1.92015 1.92319 Alpha virt. eigenvalues -- 1.94900 2.08439 2.10965 2.14407 2.14961 Alpha virt. eigenvalues -- 2.20895 2.22416 2.24383 2.27539 2.37909 Alpha virt. eigenvalues -- 2.39337 2.41276 2.43451 2.45495 2.45970 Alpha virt. eigenvalues -- 2.46696 2.47064 2.49980 2.64410 2.66130 Alpha virt. eigenvalues -- 2.68792 2.69119 2.70978 2.72721 2.73903 Alpha virt. eigenvalues -- 2.75435 2.77879 2.97143 3.02962 3.04288 Alpha virt. eigenvalues -- 3.05654 3.20263 3.20471 3.20978 3.23431 Alpha virt. eigenvalues -- 3.23624 3.24628 3.31171 3.31478 3.77931 Alpha virt. eigenvalues -- 3.98417 4.32144 4.32900 4.33623 4.34255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928828 0.390190 0.388900 0.390066 -0.040241 -0.002650 2 H 0.390190 0.498404 -0.022962 -0.023217 -0.003561 0.003281 3 H 0.388900 -0.022962 0.500655 -0.023027 -0.003302 -0.000453 4 H 0.390066 -0.023217 -0.023027 0.498711 0.003999 0.000011 5 C -0.040241 -0.003561 -0.003302 0.003999 4.935655 0.389550 6 H -0.002650 0.003281 -0.000453 0.000011 0.389550 0.494693 7 H 0.004199 0.000014 -0.000050 -0.000191 0.385587 -0.022542 8 H -0.002893 -0.000399 0.003077 0.000020 0.389568 -0.023468 9 C -0.039175 -0.002913 0.002921 -0.002861 -0.039273 -0.001681 10 H -0.001309 -0.000771 -0.000139 0.004720 0.005339 -0.000104 11 H -0.001652 0.004705 -0.000145 -0.000764 -0.009148 0.004218 12 C -0.040158 0.003990 -0.003385 -0.003575 -0.048265 0.003843 13 H -0.002803 0.000016 0.003040 -0.000395 -0.003251 0.000059 14 H 0.004275 -0.000196 -0.000060 0.000016 -0.003340 0.000063 15 H -0.002602 0.000009 -0.000449 0.003278 0.003857 -0.000193 16 N 0.226784 -0.029504 -0.027058 -0.029605 0.229394 -0.028246 17 O 0.002824 0.000023 -0.000119 0.000025 -0.003245 -0.000780 18 H 0.000189 0.000002 -0.000006 0.000001 -0.001107 0.000048 7 8 9 10 11 12 1 C 0.004199 -0.002893 -0.039175 -0.001309 -0.001652 -0.040158 2 H 0.000014 -0.000399 -0.002913 -0.000771 0.004705 0.003990 3 H -0.000050 0.003077 0.002921 -0.000139 -0.000145 -0.003385 4 H -0.000191 0.000020 -0.002861 0.004720 -0.000764 -0.003575 5 C 0.385587 0.389568 -0.039273 0.005339 -0.009148 -0.048265 6 H -0.022542 -0.023468 -0.001681 -0.000104 0.004218 0.003843 7 H 0.521775 -0.022796 -0.004988 0.000382 -0.001227 -0.003356 8 H -0.022796 0.501912 0.003798 -0.000113 -0.000153 -0.003314 9 C -0.004988 0.003798 4.635195 0.386822 0.387646 -0.039223 10 H 0.000382 -0.000113 0.386822 0.564869 -0.049110 -0.009377 11 H -0.001227 -0.000153 0.387646 -0.049110 0.557089 0.005225 12 C -0.003356 -0.003314 -0.039223 -0.009377 0.005225 4.934524 13 H -0.000545 0.002902 0.003791 -0.000158 -0.000112 0.390085 14 H 0.002003 -0.000531 -0.004651 -0.001124 0.000315 0.384614 15 H 0.000074 0.000059 -0.001615 0.004356 -0.000106 0.389119 16 N -0.033523 -0.029718 0.198332 -0.033045 -0.030747 0.231480 17 O 0.010490 0.000352 0.284669 -0.036882 -0.036369 -0.003970 18 H 0.005832 -0.000080 -0.026355 0.001614 0.002199 -0.000972 13 14 15 16 17 18 1 C -0.002803 0.004275 -0.002602 0.226784 0.002824 0.000189 2 H 0.000016 -0.000196 0.000009 -0.029504 0.000023 0.000002 3 H 0.003040 -0.000060 -0.000449 -0.027058 -0.000119 -0.000006 4 H -0.000395 0.000016 0.003278 -0.029605 0.000025 0.000001 5 C -0.003251 -0.003340 0.003857 0.229394 -0.003245 -0.001107 6 H 0.000059 0.000063 -0.000193 -0.028246 -0.000780 0.000048 7 H -0.000545 0.002003 0.000074 -0.033523 0.010490 0.005832 8 H 0.002902 -0.000531 0.000059 -0.029718 0.000352 -0.000080 9 C 0.003791 -0.004651 -0.001615 0.198332 0.284669 -0.026355 10 H -0.000158 -0.001124 0.004356 -0.033045 -0.036882 0.001614 11 H -0.000112 0.000315 -0.000106 -0.030747 -0.036369 0.002199 12 C 0.390085 0.384614 0.389119 0.231480 -0.003970 -0.000972 13 H 0.498771 -0.022726 -0.023200 -0.029562 0.000349 -0.000055 14 H -0.022726 0.531219 -0.023091 -0.034440 0.008065 0.008710 15 H -0.023200 -0.023091 0.494016 -0.028369 -0.000746 -0.000004 16 N -0.029562 -0.034440 -0.028369 6.932307 -0.057961 -0.005479 17 O 0.000349 0.008065 -0.000746 -0.057961 8.139867 0.264807 18 H -0.000055 0.008710 -0.000004 -0.005479 0.264807 0.365176 Mulliken charges: 1 1 C -0.202773 2 H 0.182888 3 H 0.182562 4 H 0.182787 5 C -0.188216 6 H 0.184349 7 H 0.158861 8 H 0.181776 9 C 0.259561 10 H 0.164030 11 H 0.168136 12 C -0.187285 13 H 0.183794 14 H 0.150880 15 H 0.185606 16 N -0.421039 17 O -0.571400 18 H 0.385480 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.345465 5 C 0.336772 9 C 0.591727 12 C 0.332996 16 N -0.421039 17 O -0.185919 Electronic spatial extent (au): = 595.8685 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4150 Y= 1.1466 Z= -0.0708 Tot= 2.6743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1422 YY= -28.4311 ZZ= -31.1515 XY= 3.8876 XZ= -0.0958 YZ= -0.0238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5673 YY= 2.1438 ZZ= -0.5765 XY= 3.8876 XZ= -0.0958 YZ= -0.0238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3177 YYY= -0.0022 ZZZ= 0.1646 XYY= 3.9802 XXY= 8.8421 XXZ= -0.2730 XZZ= -1.4354 YZZ= 0.7018 YYZ= -0.1207 XYZ= 0.0173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.4147 YYYY= -185.7596 ZZZZ= -175.2812 XXXY= 25.3365 XXXZ= -0.0887 YYYX= 2.0289 YYYZ= -1.1898 ZZZX= -0.0099 ZZZY= 0.4256 XXYY= -70.1343 XXZZ= -89.7720 YYZZ= -56.8753 XXYZ= 0.5460 YYXZ= -0.1152 ZZXY= 0.4222 N-N= 2.863741592515D+02 E-N=-1.234574649819D+03 KE= 2.864352741160D+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 -0.003044882 -0.002391441 0.000233613 2 1 0.000296385 -0.000061690 -0.000084492 3 1 -0.000984842 0.000962070 -0.000032675 4 1 0.000254432 -0.000012802 0.000047255 5 6 -0.002967450 0.002189100 0.001553538 6 1 0.000761280 -0.000508000 -0.000102207 7 1 -0.002612380 -0.000411699 -0.002798278 8 1 0.000395313 -0.000537115 -0.000285524 9 6 -0.003484353 -0.042184482 0.004938094 10 1 0.004611438 -0.002308708 0.000737246 11 1 0.006746888 -0.003519968 -0.000772442 12 6 -0.003654071 0.003134707 -0.001823072 13 1 0.000615380 -0.000737613 0.000304451 14 1 -0.003598327 -0.001064160 0.003122276 15 1 0.000786627 -0.000517476 0.000186756 16 7 -0.016839715 0.004369988 -0.000234256 17 8 0.043603354 -0.052062251 -0.000049544 18 1 -0.020885076 0.095661542 -0.004940738 ------------------------------------------------------------------- Cartesian Forces: Max 0.095661542 RMS 0.017495754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096635099 RMS 0.013944274 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00288 0.01868 Eigenvalues --- 0.04648 0.04726 0.04863 0.05705 0.05801 Eigenvalues --- 0.05875 0.05875 0.05887 0.05902 0.05902 Eigenvalues --- 0.06407 0.10507 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 0.30277 0.31127 0.31127 0.31745 Eigenvalues --- 0.32997 0.33952 0.33952 0.34753 0.34753 Eigenvalues --- 0.34758 0.34758 0.34833 0.34836 0.34836 Eigenvalues --- 0.35080 0.35081 0.47902 RFO step: Lambda=-5.42652287D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.08921790 RMS(Int)= 0.00363055 Iteration 2 RMS(Cart)= 0.00505166 RMS(Int)= 0.00077825 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00077825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00004 0.00000 0.00008 0.00008 2.06078 R2 2.05947 0.00029 0.00000 0.00052 0.00052 2.05999 R3 2.06070 0.00004 0.00000 0.00007 0.00007 2.06077 R4 2.84613 0.00182 0.00000 0.00358 0.00358 2.84972 R5 2.06078 -0.00022 0.00000 -0.00040 -0.00040 2.06038 R6 2.05544 -0.00189 0.00000 -0.00341 -0.00341 2.05203 R7 2.05943 -0.00004 0.00000 -0.00007 -0.00007 2.05936 R8 2.85771 0.00100 0.00000 0.00199 0.00199 2.85970 R9 2.07411 -0.00092 0.00000 -0.00171 -0.00171 2.07241 R10 2.07411 -0.00167 0.00000 -0.00311 -0.00311 2.07101 R11 2.87414 0.02300 0.00000 0.04703 0.04703 2.92118 R12 2.62044 -0.01078 0.00000 -0.01476 -0.01476 2.60568 R13 2.05943 -0.00011 0.00000 -0.00020 -0.00020 2.05923 R14 2.05544 -0.00232 0.00000 -0.00417 -0.00417 2.05127 R15 2.06078 -0.00016 0.00000 -0.00029 -0.00029 2.06049 R16 2.85770 0.00110 0.00000 0.00221 0.00221 2.85991 R17 2.09056 -0.09664 0.00000 -0.18362 -0.18362 1.90694 A1 1.91669 -0.00053 0.00000 -0.00133 -0.00132 1.91536 A2 1.92403 0.00024 0.00000 -0.00027 -0.00028 1.92375 A3 1.90554 -0.00076 0.00000 -0.00290 -0.00291 1.90263 A4 1.91669 -0.00054 0.00000 -0.00122 -0.00122 1.91547 A5 1.89503 0.00225 0.00000 0.00821 0.00821 1.90323 A6 1.90554 -0.00063 0.00000 -0.00238 -0.00238 1.90316 A7 1.92376 -0.00213 0.00000 -0.00698 -0.00700 1.91676 A8 1.92141 -0.00019 0.00000 -0.00126 -0.00126 1.92015 A9 1.89650 -0.00018 0.00000 -0.00078 -0.00078 1.89572 A10 1.93481 -0.00219 0.00000 -0.00711 -0.00713 1.92768 A11 1.89507 0.00480 0.00000 0.01665 0.01663 1.91170 A12 1.89138 0.00003 0.00000 -0.00001 -0.00003 1.89136 A13 1.91677 0.00642 0.00000 -0.00072 -0.00321 1.91356 A14 1.85694 -0.01248 0.00000 -0.01833 -0.01818 1.83876 A15 1.98533 -0.01912 0.00000 -0.05164 -0.05470 1.93063 A16 1.85696 -0.01213 0.00000 -0.02024 -0.01901 1.83796 A17 1.98537 -0.02213 0.00000 -0.06874 -0.07088 1.91449 A18 1.85197 0.06254 0.00000 0.17206 0.17184 2.02381 A19 1.93481 -0.00299 0.00000 -0.01047 -0.01049 1.92432 A20 1.92141 -0.00022 0.00000 -0.00157 -0.00157 1.91984 A21 1.89140 -0.00005 0.00000 -0.00069 -0.00071 1.89069 A22 1.92376 -0.00237 0.00000 -0.00700 -0.00705 1.91672 A23 1.89505 0.00601 0.00000 0.02089 0.02086 1.91591 A24 1.89650 -0.00019 0.00000 -0.00052 -0.00054 1.89596 A25 1.91602 -0.00153 0.00000 -0.01344 -0.01338 1.90264 A26 1.89294 -0.00118 0.00000 -0.00872 -0.00857 1.88437 A27 1.91602 -0.00276 0.00000 -0.01741 -0.01733 1.89869 A28 1.91329 0.00130 0.00000 0.01203 0.01177 1.92506 A29 1.91220 0.00131 0.00000 0.00913 0.00873 1.92094 A30 1.91326 0.00285 0.00000 0.01832 0.01810 1.93137 A31 2.31701 -0.03440 0.00000 -0.11723 -0.11723 2.19978 D1 -1.03775 -0.00061 0.00000 -0.00490 -0.00486 -1.04261 D2 1.05235 -0.00065 0.00000 -0.00348 -0.00350 1.04886 D3 -3.14076 0.00048 0.00000 0.00324 0.00322 -3.13754 D4 1.05157 -0.00037 0.00000 -0.00334 -0.00331 1.04826 D5 -3.14152 -0.00041 0.00000 -0.00193 -0.00194 3.13972 D6 -1.05145 0.00071 0.00000 0.00479 0.00478 -1.04667 D7 3.14088 -0.00007 0.00000 -0.00135 -0.00131 3.13957 D8 -1.05221 -0.00010 0.00000 0.00007 0.00005 -1.05216 D9 1.03787 0.00102 0.00000 0.00679 0.00677 1.04463 D10 1.00957 0.00062 0.00000 0.00468 0.00468 1.01425 D11 -1.06807 0.00220 0.00000 0.01619 0.01621 -1.05186 D12 3.11489 -0.00293 0.00000 -0.01947 -0.01950 3.09539 D13 3.10217 0.00075 0.00000 0.00552 0.00552 3.10769 D14 1.02454 0.00233 0.00000 0.01703 0.01705 1.04158 D15 -1.07569 -0.00280 0.00000 -0.01863 -0.01866 -1.09435 D16 -1.07808 0.00092 0.00000 0.00665 0.00666 -1.07141 D17 3.12748 0.00251 0.00000 0.01816 0.01819 -3.13752 D18 1.02725 -0.00262 0.00000 -0.01750 -0.01752 1.00973 D19 1.02127 -0.00271 0.00000 -0.01008 -0.01082 1.01045 D20 3.11308 -0.00452 0.00000 -0.02456 -0.02536 3.08772 D21 -1.07052 -0.00033 0.00000 0.00552 0.00485 -1.06568 D22 -1.02194 0.00175 0.00000 0.00929 0.00990 -1.01205 D23 1.06986 -0.00005 0.00000 -0.00519 -0.00464 1.06522 D24 -3.11374 0.00414 0.00000 0.02489 0.02557 -3.08817 D25 3.14123 0.00119 0.00000 0.01005 0.01017 -3.13178 D26 -1.05015 -0.00062 0.00000 -0.00443 -0.00437 -1.05451 D27 1.04944 0.00357 0.00000 0.02565 0.02584 1.07528 D28 1.92772 0.01302 0.00000 0.04732 0.04394 1.97166 D29 -2.14313 -0.01420 0.00000 -0.05937 -0.05538 -2.19851 D30 -0.10769 -0.00120 0.00000 -0.01184 -0.01245 -0.12014 D31 1.07819 -0.00079 0.00000 -0.00746 -0.00745 1.07074 D32 -1.02713 0.00200 0.00000 0.01427 0.01433 -1.01281 D33 -3.12738 -0.00218 0.00000 -0.01755 -0.01763 3.13817 D34 -3.10206 -0.00092 0.00000 -0.00830 -0.00829 -3.11035 D35 1.07580 0.00187 0.00000 0.01343 0.01348 1.08928 D36 -1.02444 -0.00231 0.00000 -0.01840 -0.01848 -1.04292 D37 -1.00946 -0.00039 0.00000 -0.00487 -0.00484 -1.01431 D38 -3.11478 0.00241 0.00000 0.01686 0.01693 -3.09785 D39 1.06816 -0.00178 0.00000 -0.01497 -0.01503 1.05313 Item Value Threshold Converged? Maximum Force 0.096635 0.000450 NO RMS Force 0.013944 0.000300 NO Maximum Displacement 0.445175 0.001800 NO RMS Displacement 0.087839 0.001200 NO Predicted change in Energy=-2.786243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557607 0.918002 0.001665 2 1 0 -1.507513 1.540005 -0.892666 3 1 0 -2.485523 0.345913 0.000805 4 1 0 -1.508785 1.539583 0.896358 5 6 0 -0.460613 -0.901227 -1.238514 6 1 0 -0.450425 -0.253162 -2.115252 7 1 0 0.395138 -1.569191 -1.264392 8 1 0 -1.388368 -1.472095 -1.207388 9 6 0 0.909684 0.798836 0.000291 10 1 0 0.850523 1.429440 0.895570 11 1 0 0.849480 1.425861 -0.896526 12 6 0 -0.468295 -0.901366 1.241726 13 1 0 -1.397448 -1.469538 1.205730 14 1 0 0.382737 -1.574400 1.274132 15 1 0 -0.461008 -0.253658 2.118829 16 7 0 -0.390614 -0.037095 0.001816 17 8 0 2.087727 0.082361 -0.011943 18 1 0 2.174544 -0.918979 0.077974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090516 0.000000 3 H 1.090099 1.783438 0.000000 4 H 1.090514 1.789024 1.783502 0.000000 5 C 2.459885 2.678661 2.681704 3.407917 0.000000 6 H 2.660604 2.414042 2.996367 3.661127 1.090304 7 H 3.406206 3.664063 3.683281 4.237716 1.085889 8 H 2.683843 3.030840 2.443079 3.675656 1.089765 9 C 2.470167 2.681332 3.425284 2.683399 2.510491 10 H 2.619108 2.961477 3.619923 2.361878 3.421316 11 H 2.618918 2.359758 3.618527 2.964587 2.692329 12 C 2.456512 3.405275 2.676715 2.675842 2.480252 13 H 2.678763 3.670522 2.435491 3.027031 2.678613 14 H 3.405315 4.238818 3.679114 3.662985 2.734555 15 H 2.656633 3.658073 2.990681 2.409976 3.419225 16 N 1.508006 2.129508 2.129634 2.129888 1.513289 17 O 3.739911 3.978209 4.580856 3.985399 2.994321 18 H 4.160441 4.532801 4.829299 4.503464 2.945760 6 7 8 9 10 6 H 0.000000 7 H 1.780694 0.000000 8 H 1.785987 1.787056 0.000000 9 C 2.726191 2.733447 3.449153 0.000000 10 H 3.686281 3.723520 4.225396 1.096671 0.000000 11 H 2.448298 3.051571 3.674608 1.095931 1.792100 12 C 3.419033 2.733520 2.677765 2.516084 2.700327 13 H 3.661331 3.053653 2.413137 3.452747 3.681528 14 H 3.731991 2.538560 3.050446 2.744558 3.063526 15 H 4.234094 3.729584 3.661735 2.733998 2.459531 16 N 2.128905 2.137290 2.125303 1.545819 2.118949 17 O 3.313412 2.676025 3.991072 1.378866 2.041782 18 H 3.484826 2.321854 3.827849 2.134665 2.817191 11 12 13 14 15 11 H 0.000000 12 C 3.424126 0.000000 13 H 4.225103 1.089697 0.000000 14 H 3.732448 1.085486 1.784582 0.000000 15 H 3.691954 1.090362 1.785787 1.780387 0.000000 16 N 2.117803 1.513399 2.124857 2.140133 2.129225 17 O 2.029959 3.012084 4.004692 2.702931 3.339034 18 H 2.864213 2.887771 3.786036 2.251875 3.399099 16 17 18 16 N 0.000000 17 O 2.481256 0.000000 18 H 2.713586 1.009110 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549735 -0.952645 -0.079631 2 1 0 -1.491481 -1.651185 0.755758 3 1 0 -2.481876 -0.390118 -0.024933 4 1 0 -1.499817 -1.491941 -1.026145 5 6 0 -0.461434 0.757761 1.313619 6 1 0 -0.442960 0.034515 2.129300 7 1 0 0.389414 1.427417 1.395918 8 1 0 -1.393530 1.321913 1.336349 9 6 0 0.916586 -0.814909 -0.075747 10 1 0 0.858590 -1.363978 -1.023294 11 1 0 0.864593 -1.519527 0.762032 12 6 0 -0.478906 0.978041 -1.156769 13 1 0 -1.412115 1.533538 -1.067419 14 1 0 0.366955 1.657885 -1.132058 15 1 0 -0.470258 0.410837 -2.087949 16 7 0 -0.389897 0.007730 0.001225 17 8 0 2.089299 -0.093219 -0.003784 18 1 0 2.168301 0.912794 -0.004700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5133385 2.6189858 2.6019141 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.1522187874 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= 4.71D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998817 -0.011357 -0.000241 -0.047285 Ang= -5.57 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) = -289.373311707 A.U. after 13 cycles NFock= 13 Conv=0.21D-09 -V/T= 2.0100 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 0.000430587 0.001791319 -0.000155235 2 1 0.000022477 0.000170788 0.000208916 3 1 0.000389186 -0.000514430 -0.000015608 4 1 0.000080651 0.000172584 -0.000224062 5 6 -0.001107599 0.003370612 0.001952836 6 1 0.000410298 -0.000117649 -0.000033367 7 1 0.001350500 -0.001437467 0.000056053 8 1 0.000446122 -0.000771168 -0.000288642 9 6 -0.000692934 -0.009905198 0.003071060 10 1 -0.000700129 -0.000890692 0.000327313 11 1 0.000443596 -0.000764808 0.000170218 12 6 -0.001105468 0.004232376 -0.001968849 13 1 0.000447749 -0.000819945 0.000286601 14 1 0.001525519 -0.001879842 -0.000284551 15 1 0.000401195 -0.000094788 0.000038584 16 7 -0.000138074 -0.002980438 -0.000401018 17 8 0.013757278 -0.030275371 -0.001993530 18 1 -0.015960955 0.040714114 -0.000746718 ------------------------------------------------------------------- Cartesian Forces: Max 0.040714114 RMS 0.007694998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041839798 RMS 0.005287855 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.45D-02 DEPred=-2.79D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5674D-01 Trust test= 8.80D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00288 0.01867 Eigenvalues --- 0.04547 0.04658 0.04887 0.04957 0.05746 Eigenvalues --- 0.05772 0.05825 0.05844 0.05891 0.05892 Eigenvalues --- 0.06285 0.12009 0.14142 0.14231 0.14305 Eigenvalues --- 0.14492 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16079 Eigenvalues --- 0.26716 0.28807 0.31075 0.31127 0.31744 Eigenvalues --- 0.33951 0.33952 0.34706 0.34753 0.34754 Eigenvalues --- 0.34758 0.34760 0.34834 0.34836 0.34836 Eigenvalues --- 0.35081 0.38799 0.47836 RFO step: Lambda=-9.56260784D-03 EMin= 2.29999028D-03 Quartic linear search produced a step of 0.34186. Iteration 1 RMS(Cart)= 0.05217181 RMS(Int)= 0.00510038 Iteration 2 RMS(Cart)= 0.00535656 RMS(Int)= 0.00027463 Iteration 3 RMS(Cart)= 0.00008191 RMS(Int)= 0.00026863 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 -0.00007 0.00003 -0.00029 -0.00027 2.06051 R2 2.05999 -0.00006 0.00018 -0.00037 -0.00019 2.05980 R3 2.06077 -0.00008 0.00002 -0.00033 -0.00030 2.06047 R4 2.84972 0.00031 0.00123 0.00033 0.00155 2.85127 R5 2.06038 -0.00004 -0.00014 -0.00004 -0.00018 2.06020 R6 2.05203 0.00195 -0.00116 0.00812 0.00695 2.05898 R7 2.05936 0.00002 -0.00002 0.00008 0.00005 2.05941 R8 2.85970 -0.00203 0.00068 -0.00900 -0.00832 2.85139 R9 2.07241 -0.00021 -0.00058 -0.00035 -0.00093 2.07148 R10 2.07101 -0.00060 -0.00106 -0.00149 -0.00256 2.06845 R11 2.92118 -0.00326 0.01608 -0.02657 -0.01049 2.91069 R12 2.60568 -0.00728 -0.00505 -0.01631 -0.02136 2.58432 R13 2.05923 0.00004 -0.00007 0.00019 0.00012 2.05935 R14 2.05127 0.00235 -0.00143 0.00982 0.00839 2.05967 R15 2.06049 -0.00002 -0.00010 -0.00001 -0.00011 2.06038 R16 2.85991 -0.00247 0.00075 -0.01087 -0.01012 2.84979 R17 1.90694 -0.04184 -0.06277 -0.11659 -0.17936 1.72758 A1 1.91536 0.00033 -0.00045 0.00281 0.00236 1.91772 A2 1.92375 -0.00025 -0.00010 -0.00146 -0.00156 1.92219 A3 1.90263 0.00029 -0.00099 0.00329 0.00230 1.90493 A4 1.91547 0.00037 -0.00042 0.00316 0.00274 1.91821 A5 1.90323 -0.00098 0.00281 -0.01052 -0.00772 1.89552 A6 1.90316 0.00022 -0.00081 0.00261 0.00180 1.90495 A7 1.91676 -0.00011 -0.00239 -0.00038 -0.00279 1.91397 A8 1.92015 -0.00010 -0.00043 0.00407 0.00359 1.92374 A9 1.89572 0.00009 -0.00027 0.00220 0.00191 1.89762 A10 1.92768 -0.00066 -0.00244 -0.00546 -0.00790 1.91978 A11 1.91170 -0.00024 0.00569 -0.00931 -0.00362 1.90807 A12 1.89136 0.00104 -0.00001 0.00905 0.00902 1.90038 A13 1.91356 0.00039 -0.00110 0.01779 0.01586 1.92942 A14 1.83876 0.00010 -0.00622 0.00420 -0.00197 1.83679 A15 1.93063 0.00116 -0.01870 0.02362 0.00387 1.93450 A16 1.83796 0.00030 -0.00650 0.00388 -0.00225 1.83571 A17 1.91449 0.00024 -0.02423 0.01669 -0.00831 1.90617 A18 2.02381 -0.00215 0.05875 -0.06453 -0.00589 2.01792 A19 1.92432 -0.00072 -0.00359 -0.00587 -0.00945 1.91487 A20 1.91984 -0.00009 -0.00054 0.00464 0.00404 1.92389 A21 1.89069 0.00105 -0.00024 0.00902 0.00875 1.89944 A22 1.91672 0.00005 -0.00241 0.00148 -0.00094 1.91578 A23 1.91591 -0.00040 0.00713 -0.01211 -0.00498 1.91093 A24 1.89596 0.00014 -0.00019 0.00299 0.00277 1.89873 A25 1.90264 0.00050 -0.00457 0.01969 0.01506 1.91770 A26 1.88437 -0.00049 -0.00293 -0.00128 -0.00402 1.88035 A27 1.89869 0.00073 -0.00592 0.02257 0.01660 1.91530 A28 1.92506 -0.00016 0.00402 -0.01536 -0.01148 1.91358 A29 1.92094 -0.00013 0.00299 -0.00400 -0.00150 1.91944 A30 1.93137 -0.00044 0.00619 -0.02034 -0.01426 1.91710 A31 2.19978 -0.02398 -0.04008 -0.15190 -0.19198 2.00780 D1 -1.04261 0.00026 -0.00166 0.01087 0.00929 -1.03331 D2 1.04886 0.00008 -0.00119 0.00290 0.00170 1.05056 D3 -3.13754 -0.00031 0.00110 -0.00936 -0.00834 3.13731 D4 1.04826 0.00026 -0.00113 0.00997 0.00893 1.05719 D5 3.13972 0.00007 -0.00066 0.00201 0.00133 3.14106 D6 -1.04667 -0.00032 0.00163 -0.01026 -0.00870 -1.05537 D7 3.13957 0.00026 -0.00045 0.00909 0.00873 -3.13489 D8 -1.05216 0.00007 0.00002 0.00113 0.00113 -1.05103 D9 1.04463 -0.00032 0.00231 -0.01114 -0.00891 1.03573 D10 1.01425 -0.00024 0.00160 -0.00699 -0.00538 1.00886 D11 -1.05186 0.00015 0.00554 -0.00828 -0.00271 -1.05457 D12 3.09539 0.00089 -0.00667 0.03023 0.02355 3.11894 D13 3.10769 -0.00045 0.00189 -0.01165 -0.00976 3.09792 D14 1.04158 -0.00007 0.00583 -0.01294 -0.00709 1.03449 D15 -1.09435 0.00067 -0.00638 0.02556 0.01917 -1.07519 D16 -1.07141 -0.00077 0.00228 -0.01833 -0.01607 -1.08749 D17 -3.13752 -0.00038 0.00622 -0.01963 -0.01340 3.13227 D18 1.00973 0.00036 -0.00599 0.01888 0.01286 1.02259 D19 1.01045 0.00021 -0.00370 0.00791 0.00396 1.01441 D20 3.08772 0.00043 -0.00867 0.02215 0.01318 3.10089 D21 -1.06568 -0.00013 0.00166 -0.00696 -0.00552 -1.07120 D22 -1.01205 -0.00040 0.00338 -0.01565 -0.01205 -1.02409 D23 1.06522 -0.00018 -0.00159 -0.00141 -0.00283 1.06239 D24 -3.08817 -0.00074 0.00874 -0.03052 -0.02153 -3.10970 D25 -3.13178 0.00040 0.00348 0.00017 0.00369 -3.12809 D26 -1.05451 0.00062 -0.00149 0.01441 0.01291 -1.04160 D27 1.07528 0.00006 0.00883 -0.01470 -0.00579 1.06949 D28 1.97166 -0.00168 0.01502 -0.06626 -0.05237 1.91929 D29 -2.19851 -0.00029 -0.01893 -0.01792 -0.03554 -2.23406 D30 -0.12014 -0.00118 -0.00426 -0.04414 -0.04857 -0.16871 D31 1.07074 0.00073 -0.00255 0.01547 0.01296 1.08370 D32 -1.01281 -0.00025 0.00490 -0.01995 -0.01501 -1.02781 D33 3.13817 0.00033 -0.00603 0.01571 0.00964 -3.13537 D34 -3.11035 0.00026 -0.00283 0.00662 0.00381 -3.10654 D35 1.08928 -0.00072 0.00461 -0.02879 -0.02416 1.06513 D36 -1.04292 -0.00015 -0.00632 0.00687 0.00049 -1.04243 D37 -1.01431 0.00016 -0.00166 0.00302 0.00137 -1.01293 D38 -3.09785 -0.00082 0.00579 -0.03240 -0.02659 -3.12445 D39 1.05313 -0.00025 -0.00514 0.00326 -0.00195 1.05118 Item Value Threshold Converged? Maximum Force 0.041840 0.000450 NO RMS Force 0.005288 0.000300 NO Maximum Displacement 0.396269 0.001800 NO RMS Displacement 0.049949 0.001200 NO Predicted change in Energy=-6.613161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550284 0.927737 0.002645 2 1 0 -1.497816 1.550367 -0.890942 3 1 0 -2.479444 0.357859 0.003238 4 1 0 -1.495396 1.549220 0.896859 5 6 0 -0.447012 -0.902422 -1.236170 6 1 0 -0.428501 -0.256863 -2.114502 7 1 0 0.416692 -1.566465 -1.250974 8 1 0 -1.366416 -1.487235 -1.217807 9 6 0 0.908308 0.785561 -0.001148 10 1 0 0.853771 1.411160 0.897328 11 1 0 0.854739 1.403245 -0.903200 12 6 0 -0.448520 -0.904096 1.234787 13 1 0 -1.370678 -1.484485 1.216014 14 1 0 0.409037 -1.576695 1.246984 15 1 0 -0.425480 -0.261262 2.115126 16 7 0 -0.392311 -0.039554 0.000442 17 8 0 2.068100 0.061156 -0.019896 18 1 0 1.964847 -0.837937 0.109432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090375 0.000000 3 H 1.089999 1.784720 0.000000 4 H 1.090355 1.787803 1.785007 0.000000 5 C 2.470092 2.690641 2.693552 3.414597 0.000000 6 H 2.672823 2.430352 3.011490 3.669945 1.090209 7 H 3.414908 3.675542 3.696441 4.239901 1.089567 8 H 2.712084 3.057963 2.476723 3.702501 1.089793 9 C 2.462702 2.676956 3.414646 2.677197 2.492280 10 H 2.610294 2.957575 3.608207 2.353220 3.405365 11 H 2.613580 2.357183 3.609881 2.963892 2.668619 12 C 2.467320 3.412350 2.689590 2.688662 2.470958 13 H 2.706167 3.696723 2.468688 3.052996 2.684244 14 H 3.414601 4.240912 3.692252 3.677064 2.711737 15 H 2.672355 3.669926 3.010341 2.430379 3.412146 16 N 1.508827 2.131797 2.124634 2.131798 1.508888 17 O 3.720776 3.961342 4.557272 3.969040 2.955265 18 H 3.935118 4.323746 4.603578 4.276896 2.762584 6 7 8 9 10 6 H 0.000000 7 H 1.781878 0.000000 8 H 1.788173 1.785175 0.000000 9 C 2.709238 2.708464 3.438056 0.000000 10 H 3.673914 3.697633 4.219445 1.096179 0.000000 11 H 2.422791 3.021922 3.658878 1.094578 1.800546 12 C 3.411312 2.714099 2.682872 2.494686 2.677732 13 H 3.672478 3.047531 2.433827 3.439240 3.665310 14 H 3.707157 2.497991 3.038985 2.717969 3.040941 15 H 4.229632 3.707215 3.673801 2.711724 2.432388 16 N 2.126387 2.133538 2.128096 1.540269 2.112272 17 O 3.274375 2.625234 3.953278 1.367564 2.034307 18 H 3.318380 2.185920 3.644238 1.940167 2.629393 11 12 13 14 15 11 H 0.000000 12 C 3.404893 0.000000 13 H 4.216935 1.089761 0.000000 14 H 3.701619 1.089928 1.782372 0.000000 15 H 3.676934 1.090304 1.788317 1.783383 0.000000 16 N 2.110302 1.508044 2.126651 2.135141 2.126533 17 O 2.013373 2.973099 3.967578 2.653306 3.298517 18 H 2.698270 2.663671 3.573273 2.064057 3.173173 16 17 18 16 N 0.000000 17 O 2.462555 0.000000 18 H 2.491082 0.914196 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554105 -0.948859 -0.078888 2 1 0 -1.500043 -1.646485 0.757362 3 1 0 -2.481077 -0.377885 -0.025870 4 1 0 -1.505564 -1.491007 -1.023660 5 6 0 -0.438361 0.763735 1.308012 6 1 0 -0.418412 0.044699 2.127246 7 1 0 0.427928 1.421065 1.375968 8 1 0 -1.355600 1.351090 1.344569 9 6 0 0.905004 -0.815947 -0.074533 10 1 0 0.844087 -1.361454 -1.023385 11 1 0 0.853088 -1.509014 0.771082 12 6 0 -0.450844 0.978730 -1.153544 13 1 0 -1.370688 1.558481 -1.080359 14 1 0 0.409211 1.646935 -1.111719 15 1 0 -0.434170 0.414223 -2.086184 16 7 0 -0.392450 0.010666 0.001289 17 8 0 2.067625 -0.099835 0.001155 18 1 0 1.967230 0.807414 -0.049593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5286855 2.6667122 2.6452910 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 285.1137862612 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= 4.47D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001101 0.000047 0.004387 Ang= 0.52 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) = -289.374859028 A.U. after 13 cycles NFock= 13 Conv=0.32D-09 -V/T= 2.0091 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 -0.000469495 -0.000534647 0.000029578 2 1 0.000313377 -0.000242068 -0.000002706 3 1 -0.000076617 -0.000087640 0.000011592 4 1 0.000259866 -0.000175589 0.000009913 5 6 -0.000731172 0.000335316 -0.000219122 6 1 0.000066881 -0.000164068 -0.000088976 7 1 -0.000565108 -0.000184338 -0.000563091 8 1 -0.000006594 -0.000150201 -0.000036340 9 6 -0.005522922 0.009063660 0.001204799 10 1 -0.001799420 0.001216140 -0.000387247 11 1 -0.000909174 0.002279832 0.001282949 12 6 -0.000901029 0.001076134 0.000040761 13 1 0.000113833 -0.000330107 0.000163897 14 1 -0.001004173 -0.000788059 0.000653585 15 1 0.000091002 -0.000198334 0.000129758 16 7 0.003334407 -0.001522768 -0.000860393 17 8 0.011266390 0.048971379 -0.012977067 18 1 -0.003460050 -0.058564641 0.011608112 ------------------------------------------------------------------- Cartesian Forces: Max 0.058564641 RMS 0.010901354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059630305 RMS 0.006583175 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-03 DEPred=-6.61D-03 R= 2.34D-01 Trust test= 2.34D-01 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00288 0.01838 Eigenvalues --- 0.04685 0.04714 0.04806 0.04973 0.05767 Eigenvalues --- 0.05782 0.05811 0.05825 0.05835 0.05882 Eigenvalues --- 0.06344 0.11950 0.14015 0.14166 0.14290 Eigenvalues --- 0.14527 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16121 Eigenvalues --- 0.27905 0.31046 0.31127 0.31743 0.33869 Eigenvalues --- 0.33951 0.33966 0.34753 0.34753 0.34758 Eigenvalues --- 0.34758 0.34833 0.34836 0.34836 0.35081 Eigenvalues --- 0.35893 0.46945 0.58599 RFO step: Lambda=-2.19485861D-03 EMin= 2.29932830D-03 Quartic linear search produced a step of -0.41622. Iteration 1 RMS(Cart)= 0.02272245 RMS(Int)= 0.00120618 Iteration 2 RMS(Cart)= 0.00117137 RMS(Int)= 0.00002074 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00002020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 -0.00012 0.00011 -0.00030 -0.00019 2.06032 R2 2.05980 0.00011 0.00008 0.00012 0.00020 2.06000 R3 2.06047 -0.00008 0.00013 -0.00024 -0.00012 2.06035 R4 2.85127 -0.00069 -0.00065 -0.00042 -0.00107 2.85020 R5 2.06020 -0.00002 0.00007 -0.00013 -0.00005 2.06014 R6 2.05898 -0.00033 -0.00289 0.00214 -0.00076 2.05823 R7 2.05941 0.00009 -0.00002 0.00015 0.00013 2.05954 R8 2.85139 0.00088 0.00346 -0.00174 0.00172 2.85310 R9 2.07148 0.00047 0.00039 0.00032 0.00071 2.07219 R10 2.06845 0.00027 0.00106 -0.00070 0.00036 2.06881 R11 2.91069 0.00123 0.00437 -0.00008 0.00429 2.91497 R12 2.58432 0.01172 0.00889 0.00494 0.01383 2.59816 R13 2.05935 0.00008 -0.00005 0.00016 0.00011 2.05946 R14 2.05967 -0.00030 -0.00349 0.00273 -0.00076 2.05891 R15 2.06038 -0.00001 0.00005 -0.00007 -0.00003 2.06035 R16 2.84979 0.00101 0.00421 -0.00224 0.00197 2.85176 R17 1.72758 0.05963 0.07465 0.02050 0.09515 1.82273 A1 1.91772 0.00022 -0.00098 0.00196 0.00098 1.91870 A2 1.92219 0.00035 0.00065 -0.00009 0.00056 1.92275 A3 1.90493 -0.00050 -0.00096 -0.00100 -0.00196 1.90297 A4 1.91821 0.00017 -0.00114 0.00216 0.00102 1.91922 A5 1.89552 0.00012 0.00321 -0.00243 0.00078 1.89630 A6 1.90495 -0.00037 -0.00075 -0.00067 -0.00142 1.90354 A7 1.91397 -0.00046 0.00116 -0.00348 -0.00232 1.91165 A8 1.92374 -0.00009 -0.00149 0.00241 0.00093 1.92467 A9 1.89762 0.00011 -0.00079 0.00172 0.00093 1.89855 A10 1.91978 -0.00049 0.00329 -0.00693 -0.00365 1.91613 A11 1.90807 0.00105 0.00151 0.00247 0.00398 1.91205 A12 1.90038 -0.00010 -0.00375 0.00399 0.00024 1.90062 A13 1.92942 -0.00139 -0.00660 -0.00260 -0.00921 1.92020 A14 1.83679 0.00029 0.00082 -0.00010 0.00068 1.83747 A15 1.93450 0.00201 -0.00161 0.01120 0.00957 1.94407 A16 1.83571 0.00002 0.00094 -0.00609 -0.00513 1.83058 A17 1.90617 0.00168 0.00346 -0.00367 -0.00018 1.90600 A18 2.01792 -0.00283 0.00245 0.00035 0.00280 2.02072 A19 1.91487 -0.00104 0.00393 -0.01121 -0.00728 1.90759 A20 1.92389 -0.00018 -0.00168 0.00227 0.00061 1.92449 A21 1.89944 0.00003 -0.00364 0.00355 -0.00008 1.89936 A22 1.91578 -0.00056 0.00039 -0.00152 -0.00115 1.91463 A23 1.91093 0.00167 0.00207 0.00424 0.00631 1.91723 A24 1.89873 0.00011 -0.00115 0.00287 0.00172 1.90046 A25 1.91770 -0.00032 -0.00627 0.00277 -0.00345 1.91424 A26 1.88035 -0.00049 0.00167 -0.00856 -0.00693 1.87342 A27 1.91530 -0.00069 -0.00691 0.00215 -0.00471 1.91058 A28 1.91358 0.00044 0.00478 -0.00114 0.00361 1.91719 A29 1.91944 0.00013 0.00063 0.00439 0.00512 1.92456 A30 1.91710 0.00092 0.00594 0.00014 0.00605 1.92315 A31 2.00780 0.00513 0.07990 -0.08111 -0.00120 2.00660 D1 -1.03331 -0.00022 -0.00387 0.00717 0.00327 -1.03004 D2 1.05056 -0.00017 -0.00071 0.00229 0.00158 1.05214 D3 3.13731 0.00026 0.00347 -0.00140 0.00211 3.13942 D4 1.05719 -0.00018 -0.00372 0.00752 0.00377 1.06096 D5 3.14106 -0.00013 -0.00056 0.00263 0.00208 -3.14005 D6 -1.05537 0.00030 0.00362 -0.00105 0.00261 -1.05277 D7 -3.13489 -0.00011 -0.00363 0.00829 0.00463 -3.13027 D8 -1.05103 -0.00006 -0.00047 0.00341 0.00294 -1.04809 D9 1.03573 0.00036 0.00371 -0.00028 0.00347 1.03919 D10 1.00886 0.00010 0.00224 0.00386 0.00610 1.01496 D11 -1.05457 0.00062 0.00113 0.01333 0.01445 -1.04012 D12 3.11894 -0.00088 -0.00980 0.01110 0.00130 3.12024 D13 3.09792 0.00023 0.00406 0.00213 0.00619 3.10411 D14 1.03449 0.00076 0.00295 0.01159 0.01454 1.04903 D15 -1.07519 -0.00074 -0.00798 0.00937 0.00139 -1.07380 D16 -1.08749 0.00020 0.00669 -0.00242 0.00428 -1.08321 D17 3.13227 0.00073 0.00558 0.00705 0.01263 -3.13829 D18 1.02259 -0.00077 -0.00535 0.00482 -0.00052 1.02207 D19 1.01441 -0.00080 -0.00165 0.00030 -0.00135 1.01306 D20 3.10089 -0.00122 -0.00548 -0.00207 -0.00755 3.09335 D21 -1.07120 -0.00020 0.00230 0.00272 0.00503 -1.06617 D22 -1.02409 0.00063 0.00501 0.00597 0.01097 -1.01313 D23 1.06239 0.00021 0.00118 0.00360 0.00477 1.06716 D24 -3.10970 0.00123 0.00896 0.00839 0.01734 -3.09236 D25 -3.12809 0.00019 -0.00154 0.01474 0.01320 -3.11488 D26 -1.04160 -0.00023 -0.00538 0.01237 0.00700 -1.03460 D27 1.06949 0.00079 0.00241 0.01716 0.01958 1.08907 D28 1.91929 -0.00206 0.02180 -0.11251 -0.09069 1.82860 D29 -2.23406 -0.00138 0.01479 -0.11094 -0.09614 -2.33020 D30 -0.16871 -0.00197 0.02022 -0.12123 -0.10105 -0.26976 D31 1.08370 -0.00019 -0.00540 -0.03480 -0.04021 1.04350 D32 -1.02781 0.00056 0.00625 -0.04240 -0.03616 -1.06397 D33 -3.13537 -0.00065 -0.00401 -0.04387 -0.04789 3.09993 D34 -3.10654 -0.00044 -0.00159 -0.04376 -0.04536 3.13129 D35 1.06513 0.00031 0.01005 -0.05137 -0.04131 1.02382 D36 -1.04243 -0.00090 -0.00020 -0.05283 -0.05304 -1.09547 D37 -1.01293 -0.00006 -0.00057 -0.04135 -0.04192 -1.05485 D38 -3.12445 0.00069 0.01107 -0.04895 -0.03787 3.12087 D39 1.05118 -0.00052 0.00081 -0.05042 -0.04960 1.00158 Item Value Threshold Converged? Maximum Force 0.059630 0.000450 NO RMS Force 0.006583 0.000300 NO Maximum Displacement 0.115394 0.001800 NO RMS Displacement 0.023102 0.001200 NO Predicted change in Energy=-3.394982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549484 0.922012 0.002037 2 1 0 -1.498563 1.543014 -0.892651 3 1 0 -2.478073 0.351015 0.005751 4 1 0 -1.491630 1.544405 0.895355 5 6 0 -0.447827 -0.901486 -1.242612 6 1 0 -0.425486 -0.253797 -2.119251 7 1 0 0.410959 -1.571089 -1.262658 8 1 0 -1.369141 -1.483484 -1.226419 9 6 0 0.905075 0.795140 -0.005123 10 1 0 0.846194 1.421319 0.893133 11 1 0 0.834496 1.418861 -0.902068 12 6 0 -0.449327 -0.905658 1.234371 13 1 0 -1.390575 -1.454986 1.235095 14 1 0 0.379963 -1.612300 1.232425 15 1 0 -0.384859 -0.265751 2.114767 16 7 0 -0.390092 -0.042686 -0.002201 17 8 0 2.079228 0.080789 -0.042231 18 1 0 1.992778 -0.856030 0.170496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090277 0.000000 3 H 1.090105 1.785338 0.000000 4 H 1.090292 1.788020 1.785678 0.000000 5 C 2.467376 2.683673 2.692409 3.412156 0.000000 6 H 2.673155 2.425813 3.015716 3.668520 1.090182 7 H 3.414432 3.671623 3.694570 4.240657 1.089166 8 H 2.707035 3.047596 2.472521 3.699330 1.089863 9 C 2.457847 2.669176 3.412193 2.667668 2.498053 10 H 2.604349 2.949868 3.603297 2.341063 3.410472 11 H 2.597620 2.336380 3.596880 2.942338 2.672889 12 C 2.463610 3.408976 2.684128 2.684052 2.476987 13 H 2.682500 3.677903 2.440405 3.020262 2.708166 14 H 3.414580 4.242737 3.678002 3.685276 2.704866 15 H 2.689007 3.681919 3.034780 2.447155 3.417618 16 N 1.508261 2.129801 2.124789 2.130223 1.509798 17 O 3.725207 3.957512 4.565557 3.971431 2.965095 18 H 3.967043 4.367512 4.633854 4.292855 2.820548 6 7 8 9 10 6 H 0.000000 7 H 1.780070 0.000000 8 H 1.788788 1.782623 0.000000 9 C 2.709281 2.724809 3.443218 0.000000 10 H 3.673913 3.713673 4.223516 1.096554 0.000000 11 H 2.422163 3.041251 3.658528 1.094770 1.795241 12 C 3.416471 2.723609 2.689876 2.502692 2.685078 13 H 3.691325 3.081846 2.461772 3.445464 3.659673 14 H 3.705132 2.495616 3.020243 2.757360 3.087934 15 H 4.234229 3.707322 3.689879 2.698769 2.419522 16 N 2.127843 2.136925 2.129118 1.542537 2.115027 17 O 3.271017 2.645990 3.967429 1.374885 2.047510 18 H 3.384320 2.251086 3.694261 1.985019 2.650128 11 12 13 14 15 11 H 0.000000 12 C 3.408220 0.000000 13 H 4.216326 1.089821 0.000000 14 H 3.735050 1.089526 1.777515 0.000000 15 H 3.664156 1.090291 1.788734 1.782323 0.000000 16 N 2.108435 1.509087 2.127548 2.140321 2.128694 17 O 2.019681 2.999397 4.003711 2.716394 3.293092 18 H 2.768960 2.664239 3.597110 2.073839 3.127583 16 17 18 16 N 0.000000 17 O 2.472729 0.000000 18 H 2.523772 0.964550 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544454 -0.949590 -0.143715 2 1 0 -1.480459 -1.703351 0.641430 3 1 0 -2.476955 -0.392929 -0.049381 4 1 0 -1.491082 -1.422955 -1.124436 5 6 0 -0.443241 0.664186 1.363270 6 1 0 -0.407816 -0.113324 2.126631 7 1 0 0.411057 1.329428 1.481215 8 1 0 -1.368666 1.233736 1.446954 9 6 0 0.909123 -0.804897 -0.137789 10 1 0 0.845746 -1.282200 -1.122976 11 1 0 0.851668 -1.562715 0.650203 12 6 0 -0.469103 1.058555 -1.081984 13 1 0 -1.414084 1.593241 -0.988003 14 1 0 0.355266 1.762978 -0.975820 15 1 0 -0.408871 0.565913 -2.052762 16 7 0 -0.391765 0.012058 0.002546 17 8 0 2.078622 -0.095515 0.001342 18 1 0 1.983620 0.862363 -0.060305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104586 2.6530805 2.6327156 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 284.3446607177 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= 4.57D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999344 -0.036008 -0.000856 -0.003867 Ang= -4.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.378432580 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000741845 -0.000367259 0.000135808 2 1 0.000040481 -0.000101244 0.000042501 3 1 -0.000025202 0.000091844 -0.000018868 4 1 -0.000011770 -0.000061624 0.000027739 5 6 -0.000383812 -0.000318319 0.000181929 6 1 -0.000126929 0.000017253 0.000082531 7 1 0.000163828 0.000228667 -0.000005624 8 1 -0.000241842 0.000150766 0.000086796 9 6 -0.002579689 0.004866868 0.002112694 10 1 -0.001611628 0.000051616 0.000373533 11 1 0.000852834 0.001226082 0.001118391 12 6 -0.000619883 0.000944519 -0.000524487 13 1 -0.000009107 -0.000170762 0.000006062 14 1 -0.000234808 -0.000681542 0.000020849 15 1 -0.000252464 0.000067489 -0.000017765 16 7 0.003211693 -0.001164722 -0.000936136 17 8 0.000614351 -0.006293812 -0.007348721 18 1 0.001955791 0.001514181 0.004662767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007348721 RMS 0.001819645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004751986 RMS 0.000895229 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.57D-03 DEPred=-3.39D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1503D-01 Trust test= 1.05D+00 RLast= 2.38D-01 DXMaxT set to 7.15D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00231 0.00288 0.00888 Eigenvalues --- 0.04629 0.04746 0.04773 0.05039 0.05716 Eigenvalues --- 0.05762 0.05809 0.05821 0.05831 0.05883 Eigenvalues --- 0.06393 0.11977 0.13794 0.14214 0.14422 Eigenvalues --- 0.14554 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16008 0.16120 Eigenvalues --- 0.28657 0.31057 0.31127 0.31745 0.33947 Eigenvalues --- 0.33949 0.34752 0.34753 0.34755 0.34758 Eigenvalues --- 0.34786 0.34834 0.34836 0.34840 0.35081 Eigenvalues --- 0.39299 0.47555 0.69609 RFO step: Lambda=-2.85126656D-03 EMin= 2.23570924D-03 Quartic linear search produced a step of 0.19661. Iteration 1 RMS(Cart)= 0.03611031 RMS(Int)= 0.01639553 Iteration 2 RMS(Cart)= 0.01517749 RMS(Int)= 0.00072036 Iteration 3 RMS(Cart)= 0.00071122 RMS(Int)= 0.00003354 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00003353 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 -0.00009 -0.00004 -0.00051 -0.00055 2.05978 R2 2.06000 -0.00003 0.00004 0.00000 0.00004 2.06004 R3 2.06035 -0.00001 -0.00002 -0.00019 -0.00021 2.06014 R4 2.85020 0.00029 -0.00021 0.00105 0.00084 2.85104 R5 2.06014 -0.00006 -0.00001 -0.00031 -0.00032 2.05982 R6 2.05823 -0.00001 -0.00015 0.00091 0.00076 2.05899 R7 2.05954 0.00013 0.00003 0.00056 0.00058 2.06013 R8 2.85310 -0.00031 0.00034 -0.00203 -0.00169 2.85141 R9 2.07219 0.00042 0.00014 0.00176 0.00190 2.07408 R10 2.06881 -0.00027 0.00007 -0.00157 -0.00150 2.06732 R11 2.91497 0.00009 0.00084 0.00301 0.00386 2.91883 R12 2.59816 0.00475 0.00272 0.01597 0.01869 2.61684 R13 2.05946 0.00009 0.00002 0.00044 0.00046 2.05993 R14 2.05891 0.00026 -0.00015 0.00222 0.00207 2.06097 R15 2.06035 0.00001 -0.00001 -0.00002 -0.00002 2.06033 R16 2.85176 -0.00047 0.00039 -0.00296 -0.00258 2.84918 R17 1.82273 -0.00062 0.01871 0.00617 0.02488 1.84761 A1 1.91870 -0.00002 0.00019 0.00087 0.00107 1.91977 A2 1.92275 0.00008 0.00011 0.00047 0.00058 1.92333 A3 1.90297 -0.00012 -0.00038 -0.00186 -0.00224 1.90073 A4 1.91922 -0.00005 0.00020 0.00100 0.00120 1.92043 A5 1.89630 0.00016 0.00015 0.00036 0.00051 1.89681 A6 1.90354 -0.00004 -0.00028 -0.00090 -0.00118 1.90236 A7 1.91165 0.00007 -0.00046 -0.00229 -0.00275 1.90890 A8 1.92467 0.00004 0.00018 0.00091 0.00109 1.92576 A9 1.89855 -0.00006 0.00018 -0.00008 0.00010 1.89866 A10 1.91613 0.00029 -0.00072 -0.00111 -0.00183 1.91430 A11 1.91205 -0.00010 0.00078 0.00208 0.00286 1.91491 A12 1.90062 -0.00024 0.00005 0.00054 0.00059 1.90121 A13 1.92020 -0.00071 -0.00181 -0.00970 -0.01147 1.90873 A14 1.83747 0.00037 0.00013 0.00331 0.00336 1.84083 A15 1.94407 0.00184 0.00188 0.02533 0.02719 1.97126 A16 1.83058 0.00088 -0.00101 -0.00426 -0.00535 1.82522 A17 1.90600 0.00037 -0.00003 -0.01014 -0.01024 1.89576 A18 2.02072 -0.00283 0.00055 -0.00642 -0.00596 2.01476 A19 1.90759 -0.00041 -0.00143 -0.01307 -0.01448 1.89311 A20 1.92449 -0.00005 0.00012 -0.00017 -0.00005 1.92444 A21 1.89936 -0.00007 -0.00002 -0.00023 -0.00024 1.89912 A22 1.91463 0.00008 -0.00023 0.00260 0.00232 1.91695 A23 1.91723 0.00055 0.00124 0.00882 0.01003 1.92727 A24 1.90046 -0.00009 0.00034 0.00217 0.00248 1.90294 A25 1.91424 -0.00001 -0.00068 -0.00469 -0.00537 1.90888 A26 1.87342 0.00006 -0.00136 -0.00444 -0.00574 1.86768 A27 1.91058 -0.00056 -0.00093 -0.00941 -0.01031 1.90028 A28 1.91719 -0.00002 0.00071 0.00432 0.00494 1.92213 A29 1.92456 -0.00010 0.00101 0.00154 0.00242 1.92698 A30 1.92315 0.00064 0.00119 0.01240 0.01353 1.93668 A31 2.00660 0.00205 -0.00024 -0.03744 -0.03767 1.96893 D1 -1.03004 -0.00017 0.00064 -0.00240 -0.00174 -1.03178 D2 1.05214 -0.00018 0.00031 -0.00243 -0.00213 1.05001 D3 3.13942 0.00031 0.00041 0.00459 0.00501 -3.13876 D4 1.06096 -0.00018 0.00074 -0.00221 -0.00147 1.05949 D5 -3.14005 -0.00018 0.00041 -0.00225 -0.00185 3.14128 D6 -1.05277 0.00031 0.00051 0.00477 0.00529 -1.04748 D7 -3.13027 -0.00017 0.00091 -0.00131 -0.00040 -3.13066 D8 -1.04809 -0.00017 0.00058 -0.00135 -0.00078 -1.04887 D9 1.03919 0.00032 0.00068 0.00567 0.00635 1.04555 D10 1.01496 0.00019 0.00120 0.00006 0.00126 1.01622 D11 -1.04012 0.00015 0.00284 0.00569 0.00853 -1.03160 D12 3.12024 -0.00057 0.00026 -0.01364 -0.01338 3.10685 D13 3.10411 0.00017 0.00122 -0.00154 -0.00032 3.10379 D14 1.04903 0.00013 0.00286 0.00409 0.00694 1.05597 D15 -1.07380 -0.00059 0.00027 -0.01524 -0.01497 -1.08876 D16 -1.08321 0.00032 0.00084 -0.00132 -0.00048 -1.08368 D17 -3.13829 0.00028 0.00248 0.00432 0.00679 -3.13150 D18 1.02207 -0.00044 -0.00010 -0.01502 -0.01512 1.00695 D19 1.01306 -0.00042 -0.00027 0.00008 -0.00019 1.01287 D20 3.09335 -0.00041 -0.00148 -0.00575 -0.00726 3.08609 D21 -1.06617 -0.00014 0.00099 0.00708 0.00810 -1.05807 D22 -1.01313 -0.00017 0.00216 0.01139 0.01355 -0.99958 D23 1.06716 -0.00017 0.00094 0.00556 0.00648 1.07364 D24 -3.09236 0.00011 0.00341 0.01839 0.02184 -3.07051 D25 -3.11488 0.00040 0.00260 0.03100 0.03357 -3.08131 D26 -1.03460 0.00041 0.00138 0.02517 0.02650 -1.00809 D27 1.08907 0.00068 0.00385 0.03800 0.04186 1.13094 D28 1.82860 -0.00305 -0.01783 -0.25098 -0.26871 1.55989 D29 -2.33020 -0.00249 -0.01890 -0.25351 -0.27249 -2.60268 D30 -0.26976 -0.00292 -0.01987 -0.27061 -0.29049 -0.56025 D31 1.04350 -0.00020 -0.00791 -0.05535 -0.06323 0.98027 D32 -1.06397 0.00023 -0.00711 -0.04448 -0.05157 -1.11555 D33 3.09993 -0.00009 -0.00941 -0.05906 -0.06851 3.03142 D34 3.13129 -0.00042 -0.00892 -0.06615 -0.07507 3.05621 D35 1.02382 0.00001 -0.00812 -0.05529 -0.06342 0.96040 D36 -1.09547 -0.00031 -0.01043 -0.06987 -0.08035 -1.17582 D37 -1.05485 -0.00005 -0.00824 -0.05630 -0.06450 -1.11935 D38 3.12087 0.00039 -0.00745 -0.04543 -0.05285 3.06802 D39 1.00158 0.00006 -0.00975 -0.06001 -0.06978 0.93180 Item Value Threshold Converged? Maximum Force 0.004752 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.301865 0.001800 NO RMS Displacement 0.047125 0.001200 NO Predicted change in Energy=-1.428187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544918 0.914002 0.004091 2 1 0 -1.496976 1.536545 -0.889339 3 1 0 -2.473079 0.342293 0.010672 4 1 0 -1.481800 1.533903 0.898649 5 6 0 -0.454611 -0.901769 -1.251818 6 1 0 -0.438341 -0.250177 -2.125482 7 1 0 0.402468 -1.573634 -1.286041 8 1 0 -1.376420 -1.483379 -1.230037 9 6 0 0.906917 0.798500 -0.018123 10 1 0 0.852210 1.425116 0.881317 11 1 0 0.814824 1.430291 -0.906462 12 6 0 -0.453162 -0.913001 1.225373 13 1 0 -1.423357 -1.409174 1.253287 14 1 0 0.324879 -1.676830 1.199490 15 1 0 -0.325106 -0.284266 2.106850 16 7 0 -0.384020 -0.049506 -0.008655 17 8 0 2.088628 0.081932 -0.105792 18 1 0 2.035500 -0.791557 0.330236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089988 0.000000 3 H 1.090128 1.785787 0.000000 4 H 1.090181 1.788054 1.786357 0.000000 5 C 2.462337 2.676432 2.686221 3.407656 0.000000 6 H 2.667379 2.416844 3.009042 3.662938 1.090012 7 H 3.412490 3.665853 3.690666 4.240298 1.089568 8 H 2.701648 3.041472 2.464772 3.694103 1.090173 9 C 2.454655 2.661283 3.410767 2.662190 2.503333 10 H 2.603265 2.943860 3.603898 2.336608 3.416496 11 H 2.581481 2.314304 3.582623 2.922951 2.677544 12 C 2.453854 3.400269 2.670455 2.674356 2.477217 13 H 2.640533 3.643285 2.390323 2.964943 2.733401 14 H 3.411383 4.243600 3.649482 3.696404 2.686491 15 H 2.710237 3.696725 3.065995 2.470512 3.417416 16 N 1.508707 2.128340 2.125571 2.129673 1.508903 17 O 3.729219 3.947961 4.570615 3.983098 2.957890 18 H 3.979284 4.402931 4.659938 4.254674 2.952236 6 7 8 9 10 6 H 0.000000 7 H 1.778527 0.000000 8 H 1.789581 1.782056 0.000000 9 C 2.711163 2.736623 3.448091 0.000000 10 H 3.675999 3.727226 4.228942 1.097558 0.000000 11 H 2.424955 3.055763 3.660018 1.093978 1.788177 12 C 3.415814 2.734180 2.684544 2.515021 2.699844 13 H 3.705349 3.131912 2.484875 3.452605 3.653733 14 H 3.697740 2.488882 2.972279 2.819327 3.162496 15 H 4.233983 3.701829 3.698371 2.684356 2.410392 16 N 2.127011 2.138515 2.128996 1.544578 2.120100 17 O 3.251925 2.641406 3.964932 1.384773 2.075393 18 H 3.527539 2.427096 3.815006 1.980741 2.572451 11 12 13 14 15 11 H 0.000000 12 C 3.412261 0.000000 13 H 4.211477 1.090067 0.000000 14 H 3.785404 1.090620 1.769425 0.000000 15 H 3.649547 1.090279 1.788895 1.784661 0.000000 16 N 2.105489 1.507723 2.126362 2.147169 2.129306 17 O 2.020327 3.036871 4.050251 2.812084 3.294843 18 H 2.820652 2.647538 3.632791 2.113182 2.997692 16 17 18 16 N 0.000000 17 O 2.478043 0.000000 18 H 2.553344 0.977714 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530259 -0.930544 -0.282223 2 1 0 -1.446637 -1.797348 0.373317 3 1 0 -2.468748 -0.409209 -0.092941 4 1 0 -1.479767 -1.241617 -1.325860 5 6 0 -0.440469 0.435715 1.452365 6 1 0 -0.388494 -0.453419 2.080748 7 1 0 0.404558 1.086179 1.675941 8 1 0 -1.373203 0.971327 1.630138 9 6 0 0.918706 -0.763703 -0.274110 10 1 0 0.851428 -1.082722 -1.322124 11 1 0 0.862403 -1.641375 0.376512 12 6 0 -0.506077 1.212348 -0.899047 13 1 0 -1.485747 1.667374 -0.752604 14 1 0 0.258016 1.950754 -0.653344 15 1 0 -0.390166 0.890524 -1.934277 16 7 0 -0.387588 0.011728 0.005221 17 8 0 2.088800 -0.078807 0.007659 18 1 0 2.007664 0.884999 -0.135238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5056885 2.6412178 2.6212392 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.8728136766 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996892 -0.078457 -0.002974 -0.006550 Ang= -9.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.381571084 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.000415584 0.000062307 0.000168739 2 1 -0.000291397 0.000159061 -0.000002330 3 1 0.000038966 0.000282230 -0.000070114 4 1 -0.000316082 0.000127486 0.000122593 5 6 0.000894997 -0.001942959 -0.000449593 6 1 -0.000360834 0.000122911 0.000056412 7 1 0.000580149 0.001128095 0.000680978 8 1 -0.000391118 0.000640991 0.000182356 9 6 0.003859039 0.002038432 0.002071196 10 1 -0.001057879 -0.002034010 0.001327769 11 1 0.003107716 0.000310676 0.001045420 12 6 0.000795665 -0.000567428 -0.000009135 13 1 -0.000117683 0.000262367 0.000005741 14 1 0.000440670 0.000212445 -0.000938316 15 1 -0.000678887 0.000279083 0.000077223 16 7 0.000540824 -0.000595429 -0.001526071 17 8 -0.011276913 -0.013657702 -0.004718265 18 1 0.004648351 0.013171445 0.001975396 ------------------------------------------------------------------- Cartesian Forces: Max 0.013657702 RMS 0.003305359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011140054 RMS 0.001772496 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.14D-03 DEPred=-1.43D-03 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 1.2025D+00 1.5865D+00 Trust test= 2.20D+00 RLast= 5.29D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01788 0.00180 0.00230 0.00232 0.00288 Eigenvalues --- 0.02444 0.04616 0.04803 0.05085 0.05589 Eigenvalues --- 0.05726 0.05786 0.05808 0.05836 0.05886 Eigenvalues --- 0.05895 0.11437 0.13325 0.14079 0.14220 Eigenvalues --- 0.14546 0.15165 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16020 Eigenvalues --- 0.28467 0.30909 0.31111 0.31368 0.32821 Eigenvalues --- 0.33937 0.34304 0.34751 0.34753 0.34758 Eigenvalues --- 0.34764 0.34824 0.34835 0.34837 0.35075 Eigenvalues --- 0.35425 0.39089 0.60944 RFO step: Lambda=-2.26705297D-02 EMin=-1.78772613D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08359240 RMS(Int)= 0.05779309 Iteration 2 RMS(Cart)= 0.03385809 RMS(Int)= 0.02071972 Iteration 3 RMS(Cart)= 0.01798075 RMS(Int)= 0.00155160 Iteration 4 RMS(Cart)= 0.00100694 RMS(Int)= 0.00116331 Iteration 5 RMS(Cart)= 0.00000241 RMS(Int)= 0.00116331 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00008 0.00000 0.00346 0.00346 2.06324 R2 2.06004 -0.00018 0.00000 -0.00324 -0.00324 2.05681 R3 2.06014 0.00016 0.00000 0.00377 0.00377 2.06392 R4 2.85104 0.00116 0.00000 0.02240 0.02240 2.87345 R5 2.05982 0.00002 0.00000 0.00162 0.00162 2.06144 R6 2.05899 -0.00026 0.00000 -0.00757 -0.00757 2.05141 R7 2.06013 -0.00001 0.00000 -0.00265 -0.00265 2.05748 R8 2.85141 -0.00039 0.00000 0.00060 0.00060 2.85201 R9 2.07408 -0.00002 0.00000 -0.00895 -0.00895 2.06513 R10 2.06732 -0.00093 0.00000 -0.01754 -0.01754 2.04978 R11 2.91883 -0.00071 0.00000 -0.00228 -0.00228 2.91655 R12 2.61684 -0.00523 0.00000 -0.14601 -0.14601 2.47083 R13 2.05993 -0.00002 0.00000 -0.00225 -0.00225 2.05768 R14 2.06097 0.00019 0.00000 -0.00252 -0.00252 2.05846 R15 2.06033 0.00014 0.00000 0.00321 0.00321 2.06354 R16 2.84918 -0.00083 0.00000 -0.00705 -0.00705 2.84213 R17 1.84761 -0.01114 0.00000 -0.07995 -0.07995 1.76766 A1 1.91977 -0.00031 0.00000 -0.01431 -0.01433 1.90544 A2 1.92333 -0.00026 0.00000 -0.00973 -0.00998 1.91335 A3 1.90073 0.00038 0.00000 0.02007 0.01994 1.92067 A4 1.92043 -0.00028 0.00000 -0.01242 -0.01243 1.90800 A5 1.89681 0.00016 0.00000 0.00157 0.00156 1.89837 A6 1.90236 0.00033 0.00000 0.01562 0.01549 1.91785 A7 1.90890 0.00057 0.00000 0.01268 0.01231 1.92121 A8 1.92576 0.00005 0.00000 -0.00182 -0.00182 1.92394 A9 1.89866 0.00008 0.00000 0.00421 0.00405 1.90271 A10 1.91430 0.00126 0.00000 0.04867 0.04853 1.96283 A11 1.91491 -0.00158 0.00000 -0.05878 -0.05902 1.85590 A12 1.90121 -0.00041 0.00000 -0.00604 -0.00611 1.89510 A13 1.90873 0.00009 0.00000 0.07793 0.07364 1.98237 A14 1.84083 0.00107 0.00000 0.03781 0.03617 1.87700 A15 1.97126 0.00147 0.00000 -0.03091 -0.03056 1.94070 A16 1.82522 0.00204 0.00000 0.05533 0.05282 1.87804 A17 1.89576 -0.00070 0.00000 -0.10231 -0.10203 1.79373 A18 2.01476 -0.00380 0.00000 -0.02189 -0.02163 1.99312 A19 1.89311 0.00067 0.00000 0.04172 0.04165 1.93476 A20 1.92444 -0.00015 0.00000 -0.00786 -0.00788 1.91657 A21 1.89912 -0.00003 0.00000 0.00513 0.00508 1.90421 A22 1.91695 0.00081 0.00000 0.02604 0.02576 1.94271 A23 1.92727 -0.00141 0.00000 -0.07370 -0.07387 1.85340 A24 1.90294 0.00010 0.00000 0.00805 0.00791 1.91085 A25 1.90888 0.00036 0.00000 0.04921 0.05017 1.95905 A26 1.86768 0.00065 0.00000 0.04611 0.04826 1.91593 A27 1.90028 -0.00001 0.00000 0.05121 0.05225 1.95252 A28 1.92213 -0.00062 0.00000 -0.05873 -0.06215 1.85998 A29 1.92698 -0.00016 0.00000 -0.02038 -0.02601 1.90097 A30 1.93668 -0.00018 0.00000 -0.06230 -0.06563 1.87105 A31 1.96893 0.00270 0.00000 0.01452 0.01452 1.98345 D1 -1.03178 0.00008 0.00000 0.01621 0.01625 -1.01553 D2 1.05001 -0.00008 0.00000 -0.00041 -0.00040 1.04961 D3 -3.13876 0.00007 0.00000 -0.02010 -0.01995 3.12448 D4 1.05949 0.00002 0.00000 0.01160 0.01158 1.07107 D5 3.14128 -0.00014 0.00000 -0.00502 -0.00507 3.13621 D6 -1.04748 0.00001 0.00000 -0.02471 -0.02462 -1.07211 D7 -3.13066 -0.00003 0.00000 0.00669 0.00659 -3.12407 D8 -1.04887 -0.00019 0.00000 -0.00994 -0.01006 -1.05893 D9 1.04555 -0.00004 0.00000 -0.02963 -0.02961 1.01594 D10 1.01622 0.00008 0.00000 -0.02526 -0.02557 0.99065 D11 -1.03160 -0.00056 0.00000 -0.07617 -0.07568 -1.10728 D12 3.10685 0.00019 0.00000 0.05629 0.05580 -3.12053 D13 3.10379 -0.00011 0.00000 -0.04224 -0.04238 3.06141 D14 1.05597 -0.00076 0.00000 -0.09315 -0.09250 0.96348 D15 -1.08876 0.00000 0.00000 0.03931 0.03899 -1.04977 D16 -1.08368 0.00022 0.00000 -0.02197 -0.02214 -1.10582 D17 -3.13150 -0.00043 0.00000 -0.07288 -0.07225 3.07944 D18 1.00695 0.00033 0.00000 0.05958 0.05923 1.06618 D19 1.01287 0.00030 0.00000 0.03014 0.03135 1.04422 D20 3.08609 0.00077 0.00000 0.08385 0.08363 -3.11347 D21 -1.05807 0.00002 0.00000 -0.02478 -0.02208 -1.08015 D22 -0.99958 -0.00114 0.00000 -0.09662 -0.09802 -1.09760 D23 1.07364 -0.00066 0.00000 -0.04291 -0.04574 1.02790 D24 -3.07051 -0.00141 0.00000 -0.15154 -0.15145 3.06123 D25 -3.08131 0.00046 0.00000 0.00468 0.00481 -3.07650 D26 -1.00809 0.00094 0.00000 0.05839 0.05709 -0.95101 D27 1.13094 0.00019 0.00000 -0.05024 -0.04862 1.08232 D28 1.55989 -0.00515 0.00000 -0.51759 -0.51785 1.04204 D29 -2.60268 -0.00456 0.00000 -0.51093 -0.51158 -3.11427 D30 -0.56025 -0.00482 0.00000 -0.52648 -0.52556 -1.08581 D31 0.98027 -0.00005 0.00000 0.03531 0.03555 1.01581 D32 -1.11555 -0.00039 0.00000 -0.04491 -0.04448 -1.16003 D33 3.03142 0.00063 0.00000 0.08636 0.08565 3.11707 D34 3.05621 -0.00010 0.00000 0.04557 0.04577 3.10198 D35 0.96040 -0.00044 0.00000 -0.03465 -0.03426 0.92614 D36 -1.17582 0.00058 0.00000 0.09662 0.09586 -1.07996 D37 -1.11935 0.00009 0.00000 0.03698 0.03731 -1.08204 D38 3.06802 -0.00025 0.00000 -0.04324 -0.04272 3.02530 D39 0.93180 0.00077 0.00000 0.08804 0.08741 1.01921 Item Value Threshold Converged? Maximum Force 0.011140 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.454469 0.001800 NO RMS Displacement 0.100886 0.001200 NO Predicted change in Energy=-1.943774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598492 0.951454 0.013568 2 1 0 -1.569938 1.591527 -0.870492 3 1 0 -2.533429 0.394248 0.021419 4 1 0 -1.536856 1.566550 0.913963 5 6 0 -0.461375 -0.897680 -1.257284 6 1 0 -0.449596 -0.255134 -2.138755 7 1 0 0.440677 -1.500681 -1.223605 8 1 0 -1.366691 -1.502369 -1.244165 9 6 0 0.897750 0.732143 -0.038817 10 1 0 0.941677 1.341488 0.867286 11 1 0 0.929904 1.312975 -0.954331 12 6 0 -0.427832 -0.923011 1.194202 13 1 0 -1.372256 -1.461874 1.252031 14 1 0 0.404196 -1.612457 1.056580 15 1 0 -0.294044 -0.313475 2.090295 16 7 0 -0.441512 -0.034663 -0.019321 17 8 0 1.952232 -0.033591 -0.145089 18 1 0 2.059220 -0.626160 0.570731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091820 0.000000 3 H 1.088415 1.776878 0.000000 4 H 1.092178 1.784937 1.778788 0.000000 5 C 2.515432 2.752212 2.756368 3.455923 0.000000 6 H 2.721821 2.504758 3.070896 3.717493 1.090869 7 H 3.420785 3.705268 3.739805 4.229390 1.085560 8 H 2.767105 3.123000 2.561276 3.755627 1.088769 9 C 2.506405 2.742209 3.448303 2.744328 2.447080 10 H 2.708029 3.064409 3.699881 2.489169 3.390608 11 H 2.731358 2.516711 3.713600 3.104792 2.629531 12 C 2.505586 3.448227 2.746658 2.739778 2.451846 13 H 2.721972 3.723901 2.511557 3.051678 2.728495 14 H 3.416471 4.228040 3.705140 3.727481 2.571786 15 H 2.759425 3.744756 3.129851 2.542210 3.402291 16 N 1.520563 2.154607 2.135823 2.152831 1.509220 17 O 3.688242 3.946252 4.509094 3.981932 2.794481 18 H 4.022208 4.490662 4.736602 4.225820 3.125501 6 7 8 9 10 6 H 0.000000 7 H 1.783668 0.000000 8 H 1.788001 1.807485 0.000000 9 C 2.683243 2.568684 3.401999 0.000000 10 H 3.677108 3.563811 4.227802 1.092819 0.000000 11 H 2.401010 2.868538 3.644793 1.084696 1.821878 12 C 3.399284 2.633211 2.676330 2.452965 2.666531 13 H 3.715502 3.068714 2.496531 3.410708 3.655292 14 H 3.575115 2.283214 2.905441 2.634509 3.008407 15 H 4.232312 3.595999 3.699009 2.654583 2.400346 16 N 2.130885 2.092311 2.123761 1.543371 2.143146 17 O 3.129307 2.366505 3.792166 1.307507 1.984179 18 H 3.711217 2.569846 3.974727 1.888266 2.282211 11 12 13 14 15 11 H 0.000000 12 C 3.385155 0.000000 13 H 4.227029 1.088878 0.000000 14 H 3.588633 1.089288 1.793505 0.000000 15 H 3.662396 1.091979 1.784391 1.800962 0.000000 16 N 2.138026 1.503991 2.125925 2.088593 2.133064 17 O 1.874371 2.872190 3.878681 2.516593 3.181358 18 H 2.713192 2.581137 3.596890 1.986941 2.818635 16 17 18 16 N 0.000000 17 O 2.397046 0.000000 18 H 2.636606 0.935405 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634066 -0.766757 -0.459781 2 1 0 -1.626795 -1.768455 -0.025478 3 1 0 -2.530678 -0.242531 -0.134325 4 1 0 -1.633449 -0.839377 -1.549542 5 6 0 -0.349891 0.124568 1.510963 6 1 0 -0.359576 -0.877194 1.942674 7 1 0 0.588480 0.619997 1.739987 8 1 0 -1.213984 0.690972 1.854400 9 6 0 0.871701 -0.715465 -0.435896 10 1 0 0.854894 -0.779453 -1.526711 11 1 0 0.887147 -1.682438 0.055319 12 6 0 -0.371493 1.393743 -0.586721 13 1 0 -1.279920 1.928087 -0.313056 14 1 0 0.506612 1.879291 -0.162785 15 1 0 -0.298435 1.320514 -1.673789 16 7 0 -0.414895 0.012712 0.007299 17 8 0 1.975969 -0.158233 -0.012035 18 1 0 2.104716 0.710933 -0.332902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880426 2.7277501 2.7101299 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.2411094221 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= 3.92D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993359 -0.109767 -0.008738 0.033363 Ang= -13.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.380166005 A.U. after 15 cycles NFock= 15 Conv=0.19D-09 -V/T= 2.0087 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 0.003804321 -0.003688836 0.000420847 2 1 0.002916262 -0.001836561 -0.000081723 3 1 -0.000536299 -0.002015966 0.000065776 4 1 0.002324303 -0.001659257 -0.000165596 5 6 -0.006537477 0.003540471 0.001473853 6 1 -0.000320713 -0.000097808 0.000347277 7 1 -0.000916014 -0.003409132 -0.004089970 8 1 0.000530033 -0.002058302 -0.000748836 9 6 -0.022629029 0.040246321 0.003014939 10 1 -0.011010546 0.006765859 0.001409610 11 1 -0.012391116 0.012900795 0.000067986 12 6 -0.004302162 0.003831749 -0.002248035 13 1 0.000684353 -0.002368118 0.000178994 14 1 -0.003401880 -0.004276358 0.005177496 15 1 0.000004344 -0.000342439 -0.000473018 16 7 -0.001589744 0.004098421 -0.002310833 17 8 0.041219112 -0.032676985 -0.032405346 18 1 0.012152253 -0.016953853 0.030366579 ------------------------------------------------------------------- Cartesian Forces: Max 0.041219112 RMS 0.012228305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072274622 RMS 0.009637219 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 4 6 5 DE= 1.41D-03 DEPred=-1.94D-02 R=-7.23D-02 Trust test=-7.23D-02 RLast= 1.00D+00 DXMaxT set to 6.01D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52192. Iteration 1 RMS(Cart)= 0.04552754 RMS(Int)= 0.01497215 Iteration 2 RMS(Cart)= 0.01325851 RMS(Int)= 0.00064120 Iteration 3 RMS(Cart)= 0.00056072 RMS(Int)= 0.00029414 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00029414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 -0.00093 -0.00181 0.00000 -0.00181 2.06143 R2 2.05681 0.00149 0.00169 0.00000 0.00169 2.05850 R3 2.06392 -0.00094 -0.00197 0.00000 -0.00197 2.06195 R4 2.87345 -0.01244 -0.01169 0.00000 -0.01169 2.86175 R5 2.06144 -0.00034 -0.00085 0.00000 -0.00085 2.06060 R6 2.05141 0.00101 0.00395 0.00000 0.00395 2.05536 R7 2.05748 0.00069 0.00138 0.00000 0.00138 2.05886 R8 2.85201 0.00373 -0.00031 0.00000 -0.00031 2.85170 R9 2.06513 0.00450 0.00467 0.00000 0.00467 2.06980 R10 2.04978 0.00648 0.00915 0.00000 0.00915 2.05893 R11 2.91655 0.01145 0.00119 0.00000 0.00119 2.91774 R12 2.47083 0.07227 0.07621 0.00000 0.07621 2.54704 R13 2.05768 0.00059 0.00117 0.00000 0.00117 2.05885 R14 2.05846 -0.00055 0.00131 0.00000 0.00131 2.05977 R15 2.06354 -0.00058 -0.00168 0.00000 -0.00168 2.06186 R16 2.84213 0.00393 0.00368 0.00000 0.00368 2.84581 R17 1.76766 0.03537 0.04173 0.00000 0.04173 1.80939 A1 1.90544 0.00255 0.00748 0.00000 0.00748 1.91292 A2 1.91335 0.00298 0.00521 0.00000 0.00527 1.91862 A3 1.92067 -0.00401 -0.01041 0.00000 -0.01037 1.91030 A4 1.90800 0.00214 0.00649 0.00000 0.00649 1.91449 A5 1.89837 -0.00065 -0.00081 0.00000 -0.00081 1.89756 A6 1.91785 -0.00297 -0.00808 0.00000 -0.00805 1.90980 A7 1.92121 -0.00230 -0.00642 0.00000 -0.00633 1.91487 A8 1.92394 -0.00054 0.00095 0.00000 0.00095 1.92489 A9 1.90271 -0.00153 -0.00211 0.00000 -0.00207 1.90064 A10 1.96283 -0.00416 -0.02533 0.00000 -0.02529 1.93754 A11 1.85590 0.00768 0.03080 0.00000 0.03087 1.88676 A12 1.89510 0.00121 0.00319 0.00000 0.00321 1.89830 A13 1.98237 -0.00219 -0.03843 0.00000 -0.03733 1.94503 A14 1.87700 -0.00565 -0.01888 0.00000 -0.01850 1.85850 A15 1.94070 0.00704 0.01595 0.00000 0.01588 1.95658 A16 1.87804 -0.00960 -0.02757 0.00000 -0.02697 1.85107 A17 1.79373 0.01148 0.05325 0.00000 0.05320 1.84693 A18 1.99312 -0.00113 0.01129 0.00000 0.01126 2.00438 A19 1.93476 -0.00562 -0.02174 0.00000 -0.02172 1.91304 A20 1.91657 -0.00025 0.00411 0.00000 0.00411 1.92068 A21 1.90421 0.00031 -0.00265 0.00000 -0.00264 1.90157 A22 1.94271 -0.00306 -0.01344 0.00000 -0.01337 1.92933 A23 1.85340 0.01047 0.03855 0.00000 0.03860 1.89200 A24 1.91085 -0.00149 -0.00413 0.00000 -0.00409 1.90676 A25 1.95905 -0.00178 -0.02619 0.00000 -0.02645 1.93260 A26 1.91593 -0.00420 -0.02519 0.00000 -0.02575 1.89019 A27 1.95252 -0.00225 -0.02727 0.00000 -0.02755 1.92497 A28 1.85998 0.00389 0.03244 0.00000 0.03333 1.89330 A29 1.90097 0.00028 0.01357 0.00000 0.01500 1.91597 A30 1.87105 0.00466 0.03425 0.00000 0.03512 1.90617 A31 1.98345 0.00594 -0.00758 0.00000 -0.00758 1.97587 D1 -1.01553 -0.00158 -0.00848 0.00000 -0.00850 -1.02403 D2 1.04961 -0.00060 0.00021 0.00000 0.00021 1.04981 D3 3.12448 0.00104 0.01041 0.00000 0.01039 3.13486 D4 1.07107 -0.00126 -0.00604 0.00000 -0.00604 1.06503 D5 3.13621 -0.00028 0.00265 0.00000 0.00266 3.13887 D6 -1.07211 0.00137 0.01285 0.00000 0.01284 -1.05927 D7 -3.12407 -0.00081 -0.00344 0.00000 -0.00342 -3.12750 D8 -1.05893 0.00016 0.00525 0.00000 0.00528 -1.05365 D9 1.01594 0.00181 0.01545 0.00000 0.01546 1.03140 D10 0.99065 -0.00063 0.01335 0.00000 0.01342 1.00407 D11 -1.10728 0.00305 0.03950 0.00000 0.03939 -1.06789 D12 -3.12053 -0.00455 -0.02912 0.00000 -0.02901 3.13365 D13 3.06141 0.00010 0.02212 0.00000 0.02215 3.08356 D14 0.96348 0.00378 0.04828 0.00000 0.04812 1.01160 D15 -1.04977 -0.00382 -0.02035 0.00000 -0.02027 -1.07005 D16 -1.10582 0.00021 0.01155 0.00000 0.01159 -1.09423 D17 3.07944 0.00388 0.03771 0.00000 0.03756 3.11700 D18 1.06618 -0.00371 -0.03092 0.00000 -0.03084 1.03535 D19 1.04422 -0.00546 -0.01636 0.00000 -0.01668 1.02754 D20 -3.11347 -0.00764 -0.04365 0.00000 -0.04362 3.12609 D21 -1.08015 -0.00313 0.01152 0.00000 0.01085 -1.06930 D22 -1.09760 0.00601 0.05116 0.00000 0.05153 -1.04607 D23 1.02790 0.00382 0.02387 0.00000 0.02458 1.05248 D24 3.06123 0.00834 0.07904 0.00000 0.07905 3.14028 D25 -3.07650 -0.00139 -0.00251 0.00000 -0.00254 -3.07905 D26 -0.95101 -0.00358 -0.02980 0.00000 -0.02949 -0.98049 D27 1.08232 0.00094 0.02538 0.00000 0.02498 1.10730 D28 1.04204 -0.00883 0.27027 0.00000 0.27033 1.31237 D29 -3.11427 -0.00099 0.26700 0.00000 0.26718 -2.84709 D30 -1.08581 -0.00596 0.27430 0.00000 0.27407 -0.81174 D31 1.01581 -0.00032 -0.01855 0.00000 -0.01861 0.99720 D32 -1.16003 0.00331 0.02322 0.00000 0.02312 -1.13691 D33 3.11707 -0.00381 -0.04470 0.00000 -0.04453 3.07253 D34 3.10198 -0.00092 -0.02389 0.00000 -0.02393 3.07805 D35 0.92614 0.00272 0.01788 0.00000 0.01779 0.94393 D36 -1.07996 -0.00440 -0.05003 0.00000 -0.04986 -1.12981 D37 -1.08204 0.00069 -0.01947 0.00000 -0.01955 -1.10160 D38 3.02530 0.00432 0.02230 0.00000 0.02218 3.04747 D39 1.01921 -0.00280 -0.04562 0.00000 -0.04547 0.97373 Item Value Threshold Converged? Maximum Force 0.072275 0.000450 NO RMS Force 0.009637 0.000300 NO Maximum Displacement 0.196197 0.001800 NO RMS Displacement 0.051712 0.001200 NO Predicted change in Energy=-3.634589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570776 0.931081 0.008573 2 1 0 -1.533476 1.562362 -0.880289 3 1 0 -2.501751 0.365556 0.016366 4 1 0 -1.508067 1.548426 0.906087 5 6 0 -0.457978 -0.899124 -1.256500 6 1 0 -0.445313 -0.251255 -2.133497 7 1 0 0.422163 -1.538131 -1.259662 8 1 0 -1.371518 -1.492528 -1.238355 9 6 0 0.902651 0.768989 -0.030032 10 1 0 0.895510 1.388570 0.873149 11 1 0 0.869737 1.379311 -0.931986 12 6 0 -0.438815 -0.917964 1.209721 13 1 0 -1.396662 -1.435316 1.253099 14 1 0 0.367462 -1.647082 1.129921 15 1 0 -0.307953 -0.298119 2.098060 16 7 0 -0.410927 -0.042325 -0.015158 17 8 0 2.024523 0.028432 -0.128187 18 1 0 2.034826 -0.721592 0.466908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090864 0.000000 3 H 1.089309 1.781542 0.000000 4 H 1.091136 1.786611 1.782748 0.000000 5 C 2.487645 2.712405 2.719671 3.430738 0.000000 6 H 2.693149 2.458421 3.038306 3.688817 1.090421 7 H 3.417196 3.685308 3.715043 4.235928 1.087652 8 H 2.732840 3.080064 2.510822 3.723530 1.089502 9 C 2.479033 2.699461 3.428537 2.701000 2.477526 10 H 2.653177 3.000786 3.649933 2.409112 3.406005 11 H 2.653613 2.410728 3.646094 3.010160 2.656954 12 C 2.478520 3.423221 2.706885 2.705286 2.466367 13 H 2.679365 3.681866 2.448239 3.005918 2.732529 14 H 3.414837 4.237339 3.677377 3.712005 2.633590 15 H 2.733424 3.719390 3.096234 2.504157 3.411273 16 N 1.514375 2.140932 2.130471 2.140770 1.509055 17 O 3.709400 3.946891 4.541112 3.982373 2.880323 18 H 3.992713 4.445690 4.686727 4.230597 3.035740 6 7 8 9 10 6 H 0.000000 7 H 1.781053 0.000000 8 H 1.788825 1.794387 0.000000 9 C 2.698605 2.658131 3.427295 0.000000 10 H 3.677873 3.652193 4.230672 1.095293 0.000000 11 H 2.414898 2.969707 3.655755 1.089540 1.805343 12 C 3.409054 2.687702 2.682002 2.486429 2.685852 13 H 3.711617 3.103653 2.492237 3.433982 3.656877 14 H 3.641269 2.392692 2.942222 2.733006 3.091917 15 H 4.234046 3.653081 3.699926 2.670778 2.407000 16 N 2.128895 2.116663 2.126507 1.544001 2.131508 17 O 3.193678 2.510361 3.883154 1.347833 2.031580 18 H 3.624143 2.499692 3.886572 1.936647 2.432253 11 12 13 14 15 11 H 0.000000 12 C 3.402454 0.000000 13 H 4.222948 1.089499 0.000000 14 H 3.696323 1.089983 1.781054 0.000000 15 H 3.658129 1.091091 1.786747 1.792535 0.000000 16 N 2.121726 1.505939 2.126165 2.119515 2.131133 17 O 1.950512 2.958665 3.969259 2.671336 3.240873 18 H 2.779952 2.590218 3.592020 2.018965 2.885932 16 17 18 16 N 0.000000 17 O 2.439097 0.000000 18 H 2.583698 0.957487 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580121 -0.856913 -0.376789 2 1 0 -1.533600 -1.796788 0.174986 3 1 0 -2.499106 -0.329654 -0.123692 4 1 0 -1.552722 -1.053755 -1.449673 5 6 0 -0.398336 0.286243 1.490015 6 1 0 -0.377078 -0.663704 2.024962 7 1 0 0.494632 0.860470 1.726357 8 1 0 -1.299579 0.843026 1.744511 9 6 0 0.896319 -0.746102 -0.352882 10 1 0 0.853716 -0.942064 -1.429660 11 1 0 0.873424 -1.671600 0.221598 12 6 0 -0.440650 1.311825 -0.752608 13 1 0 -1.388382 1.809910 -0.550809 14 1 0 0.382279 1.937577 -0.407229 15 1 0 -0.344956 1.108362 -1.820281 16 7 0 -0.400162 0.011637 0.006157 17 8 0 2.035373 -0.120138 0.004022 18 1 0 2.046253 0.807546 -0.232757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5382764 2.6843173 2.6640780 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 285.4115764740 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= 4.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998431 -0.053525 -0.003030 0.016170 Ang= -6.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998245 0.056404 0.005702 -0.017116 Ang= 6.79 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) = -289.384319257 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001719231 -0.001806354 0.000398662 2 1 0.001300732 -0.000812840 -0.000032260 3 1 -0.000236593 -0.000855925 0.000000737 4 1 0.000984413 -0.000709124 -0.000019642 5 6 -0.002323094 0.000597576 0.000777984 6 1 -0.000315407 0.000004902 0.000230432 7 1 -0.000112108 -0.000807680 -0.001478835 8 1 0.000005307 -0.000645229 -0.000283387 9 6 -0.006015388 0.017086201 0.003135266 10 1 -0.006389409 0.001932604 0.001394771 11 1 -0.003741666 0.005464644 0.001240316 12 6 -0.001459437 0.001924772 -0.001481413 13 1 0.000282656 -0.001082320 0.000103709 14 1 -0.001631029 -0.001976776 0.001929462 15 1 -0.000348561 -0.000041754 -0.000185687 16 7 -0.000280301 0.001830921 -0.002268762 17 8 0.011790693 -0.018013671 -0.015812247 18 1 0.006769960 -0.002089946 0.012350895 ------------------------------------------------------------------- Cartesian Forces: Max 0.018013671 RMS 0.005083222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026747615 RMS 0.003668859 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 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00230 0.00232 0.00288 0.00498 Eigenvalues --- 0.04504 0.04691 0.04895 0.05108 0.05758 Eigenvalues --- 0.05782 0.05828 0.05849 0.05857 0.05918 Eigenvalues --- 0.06728 0.12638 0.13444 0.14119 0.14317 Eigenvalues --- 0.14547 0.15971 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16852 Eigenvalues --- 0.28548 0.31027 0.31123 0.31996 0.33937 Eigenvalues --- 0.34076 0.34751 0.34753 0.34757 0.34762 Eigenvalues --- 0.34778 0.34835 0.34836 0.34853 0.35082 Eigenvalues --- 0.38914 0.55778 0.67432 RFO step: Lambda=-7.61492417D-03 EMin= 1.64033481D-03 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.03222908 RMS(Int)= 0.03337049 Iteration 2 RMS(Cart)= 0.03013480 RMS(Int)= 0.00276502 Iteration 3 RMS(Cart)= 0.00271474 RMS(Int)= 0.00007732 Iteration 4 RMS(Cart)= 0.00001692 RMS(Int)= 0.00007660 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06143 -0.00040 0.00000 -0.00022 -0.00022 2.06121 R2 2.05850 0.00065 0.00000 0.00000 0.00000 2.05849 R3 2.06195 -0.00036 0.00000 0.00040 0.00040 2.06234 R4 2.86175 -0.00557 0.00000 -0.00184 -0.00184 2.85992 R5 2.06060 -0.00019 0.00000 -0.00019 -0.00019 2.06041 R6 2.05536 0.00039 0.00000 -0.00094 -0.00094 2.05442 R7 2.05886 0.00034 0.00000 0.00051 0.00051 2.05937 R8 2.85170 0.00119 0.00000 -0.00015 -0.00015 2.85155 R9 2.06980 0.00229 0.00000 0.00371 0.00371 2.07351 R10 2.05893 0.00215 0.00000 -0.00366 -0.00367 2.05527 R11 2.91774 0.00433 0.00000 0.00928 0.00928 2.92702 R12 2.54704 0.02675 -0.00003 0.00789 0.00786 2.55490 R13 2.05885 0.00027 0.00000 0.00035 0.00035 2.05920 R14 2.05977 -0.00003 0.00000 0.00170 0.00170 2.06147 R15 2.06186 -0.00022 0.00000 0.00066 0.00066 2.06252 R16 2.84581 0.00104 0.00000 -0.00405 -0.00406 2.84176 R17 1.80939 0.00939 -0.00002 -0.00539 -0.00541 1.80398 A1 1.91292 0.00111 0.00000 0.00123 0.00123 1.91415 A2 1.91862 0.00130 0.00000 0.00082 0.00081 1.91943 A3 1.91030 -0.00183 0.00000 -0.00345 -0.00344 1.90685 A4 1.91449 0.00092 0.00000 0.00149 0.00148 1.91597 A5 1.89756 -0.00025 0.00000 0.00127 0.00127 1.89883 A6 1.90980 -0.00128 0.00000 -0.00138 -0.00137 1.90842 A7 1.91487 -0.00072 0.00000 0.00087 0.00085 1.91573 A8 1.92489 -0.00019 0.00000 -0.00184 -0.00184 1.92305 A9 1.90064 -0.00070 0.00000 -0.00202 -0.00203 1.89860 A10 1.93754 -0.00118 0.00001 0.01083 0.01084 1.94838 A11 1.88676 0.00245 -0.00001 -0.00663 -0.00665 1.88011 A12 1.89830 0.00040 0.00000 -0.00154 -0.00154 1.89676 A13 1.94503 -0.00132 0.00002 -0.01465 -0.01469 1.93034 A14 1.85850 -0.00230 0.00001 -0.00030 -0.00019 1.85830 A15 1.95658 0.00459 -0.00001 0.05324 0.05333 2.00991 A16 1.85107 -0.00339 0.00001 -0.00739 -0.00770 1.84337 A17 1.84693 0.00433 -0.00002 -0.00900 -0.00944 1.83749 A18 2.00438 -0.00239 0.00000 -0.02599 -0.02611 1.97827 A19 1.91304 -0.00246 0.00001 -0.01243 -0.01242 1.90062 A20 1.92068 -0.00015 0.00000 -0.00540 -0.00540 1.91528 A21 1.90157 0.00010 0.00000 -0.00121 -0.00121 1.90036 A22 1.92933 -0.00102 0.00001 0.01176 0.01171 1.94104 A23 1.89200 0.00429 -0.00002 0.00477 0.00472 1.89672 A24 1.90676 -0.00068 0.00000 0.00256 0.00253 1.90929 A25 1.93260 -0.00032 0.00001 -0.00633 -0.00639 1.92621 A26 1.89019 -0.00148 0.00001 -0.00046 -0.00035 1.88983 A27 1.92497 -0.00110 0.00001 -0.01443 -0.01447 1.91051 A28 1.89330 0.00110 -0.00001 0.00512 0.00507 1.89837 A29 1.91597 -0.00026 -0.00001 -0.00277 -0.00298 1.91299 A30 1.90617 0.00213 -0.00001 0.01967 0.01966 1.92583 A31 1.97587 0.00430 0.00000 -0.00056 -0.00055 1.97532 D1 -1.02403 -0.00068 0.00000 -0.00562 -0.00559 -1.02962 D2 1.04981 -0.00044 0.00000 -0.00336 -0.00336 1.04645 D3 3.13486 0.00061 0.00000 0.01182 0.01180 -3.13652 D4 1.06503 -0.00056 0.00000 -0.00540 -0.00537 1.05966 D5 3.13887 -0.00032 0.00000 -0.00314 -0.00315 3.13572 D6 -1.05927 0.00072 -0.00001 0.01204 0.01202 -1.04725 D7 -3.12750 -0.00035 0.00000 -0.00364 -0.00362 -3.13112 D8 -1.05365 -0.00011 0.00000 -0.00139 -0.00140 -1.05505 D9 1.03140 0.00093 -0.00001 0.01379 0.01377 1.04516 D10 1.00407 -0.00020 -0.00001 0.00591 0.00592 1.00999 D11 -1.06789 0.00112 -0.00002 0.00705 0.00701 -1.06088 D12 3.13365 -0.00197 0.00001 -0.01826 -0.01824 3.11541 D13 3.08356 -0.00005 -0.00001 0.00200 0.00201 3.08557 D14 1.01160 0.00127 -0.00002 0.00314 0.00310 1.01470 D15 -1.07005 -0.00182 0.00001 -0.02217 -0.02215 -1.09220 D16 -1.09423 0.00020 0.00000 0.01025 0.01026 -1.08397 D17 3.11700 0.00152 -0.00002 0.01139 0.01135 3.12835 D18 1.03535 -0.00156 0.00001 -0.01392 -0.01390 1.02145 D19 1.02754 -0.00249 0.00001 -0.01045 -0.01039 1.01714 D20 3.12609 -0.00310 0.00002 -0.01537 -0.01536 3.11073 D21 -1.06930 -0.00152 -0.00001 -0.00423 -0.00418 -1.07348 D22 -1.04607 0.00185 -0.00002 0.01025 0.01033 -1.03574 D23 1.05248 0.00124 -0.00001 0.00533 0.00536 1.05784 D24 3.14028 0.00281 -0.00003 0.01647 0.01654 -3.12637 D25 -3.07905 0.00007 0.00000 0.04058 0.04049 -3.03855 D26 -0.98049 -0.00054 0.00001 0.03566 0.03552 -0.94497 D27 1.10730 0.00103 -0.00001 0.04680 0.04670 1.15401 D28 1.31237 -0.00750 -0.00011 -0.37136 -0.37155 0.94082 D29 -2.84709 -0.00362 -0.00011 -0.36413 -0.36435 3.07175 D30 -0.81174 -0.00624 -0.00012 -0.39344 -0.39338 -1.20512 D31 0.99720 -0.00012 0.00001 -0.04184 -0.04178 0.95542 D32 -1.13691 0.00118 -0.00001 -0.02257 -0.02259 -1.15950 D33 3.07253 -0.00128 0.00002 -0.03900 -0.03902 3.03352 D34 3.07805 -0.00053 0.00001 -0.05473 -0.05468 3.02336 D35 0.94393 0.00077 -0.00001 -0.03545 -0.03549 0.90844 D36 -1.12981 -0.00169 0.00002 -0.05188 -0.05192 -1.18173 D37 -1.10160 0.00041 0.00001 -0.03607 -0.03600 -1.13759 D38 3.04747 0.00171 -0.00001 -0.01679 -0.01680 3.03067 D39 0.97373 -0.00076 0.00002 -0.03323 -0.03323 0.94050 Item Value Threshold Converged? Maximum Force 0.026748 0.000450 NO RMS Force 0.003669 0.000300 NO Maximum Displacement 0.305838 0.001800 NO RMS Displacement 0.058669 0.001200 NO Predicted change in Energy=-5.529156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563945 0.924573 0.013015 2 1 0 -1.523364 1.557255 -0.874563 3 1 0 -2.497248 0.362896 0.020623 4 1 0 -1.495430 1.539056 0.912322 5 6 0 -0.471906 -0.904047 -1.259906 6 1 0 -0.457733 -0.252097 -2.133723 7 1 0 0.405114 -1.546460 -1.266304 8 1 0 -1.394429 -1.483771 -1.238260 9 6 0 0.911993 0.759198 -0.035730 10 1 0 0.904815 1.386694 0.864361 11 1 0 0.864764 1.374314 -0.931428 12 6 0 -0.463212 -0.931073 1.201895 13 1 0 -1.443068 -1.405380 1.250083 14 1 0 0.299817 -1.705133 1.108926 15 1 0 -0.303239 -0.324037 2.094732 16 7 0 -0.407704 -0.051452 -0.016537 17 8 0 2.011995 -0.011497 -0.190355 18 1 0 2.196415 -0.559750 0.569065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090747 0.000000 3 H 1.089308 1.782218 0.000000 4 H 1.091346 1.787196 1.783849 0.000000 5 C 2.481276 2.704082 2.710518 3.425628 0.000000 6 H 2.686400 2.448429 3.029694 3.682857 1.090320 7 H 3.408791 3.674987 3.704798 4.228343 1.087152 8 H 2.719292 3.065410 2.492223 3.711157 1.089770 9 C 2.481934 2.696572 3.432659 2.702344 2.485993 10 H 2.652004 2.991488 3.651587 2.405554 3.413995 11 H 2.644404 2.395800 3.637649 2.999512 2.661862 12 C 2.463427 3.409894 2.684597 2.692743 2.461964 13 H 2.640763 3.646611 2.397846 2.964208 2.737615 14 H 3.404407 4.231004 3.644821 3.712994 2.616994 15 H 2.735316 3.720844 3.096366 2.508093 3.408585 16 N 1.513404 2.137485 2.130553 2.139074 1.508975 17 O 3.702018 3.927834 4.529674 3.990255 2.847867 18 H 4.080774 4.516916 4.814824 4.260579 3.253246 6 7 8 9 10 6 H 0.000000 7 H 1.781095 0.000000 8 H 1.787813 1.800854 0.000000 9 C 2.701933 2.662197 3.434614 0.000000 10 H 3.678407 3.659621 4.236403 1.097255 0.000000 11 H 2.416552 2.975624 3.656057 1.087600 1.796279 12 C 3.404025 2.687879 2.669644 2.505977 2.712466 13 H 3.708246 3.125361 2.490052 3.447466 3.668380 14 H 3.633176 2.382851 2.903232 2.785305 3.159941 15 H 4.231888 3.645907 3.693848 2.681241 2.428952 16 N 2.127261 2.111312 2.125505 1.548910 2.137043 17 O 3.151844 2.468975 3.856089 1.351992 2.072007 18 H 3.800555 2.747896 4.124852 1.937818 2.354586 11 12 13 14 15 11 H 0.000000 12 C 3.410190 0.000000 13 H 4.220400 1.089682 0.000000 14 H 3.737004 1.090883 1.774099 0.000000 15 H 3.661458 1.091440 1.783801 1.800809 0.000000 16 N 2.118729 1.503792 2.123540 2.121771 2.131354 17 O 1.945713 2.985068 3.994400 2.736437 3.267968 18 H 2.786642 2.758980 3.797988 2.280446 2.937940 16 17 18 16 N 0.000000 17 O 2.426263 0.000000 18 H 2.717119 0.954626 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565050 -0.846822 -0.426815 2 1 0 -1.493031 -1.823915 0.052593 3 1 0 -2.488942 -0.356360 -0.122739 4 1 0 -1.547846 -0.961788 -1.511952 5 6 0 -0.387047 0.170516 1.505557 6 1 0 -0.342340 -0.817257 1.965015 7 1 0 0.499109 0.740740 1.772901 8 1 0 -1.300547 0.683612 1.805304 9 6 0 0.912732 -0.703338 -0.425018 10 1 0 0.854096 -0.830033 -1.513355 11 1 0 0.897694 -1.669543 0.074076 12 6 0 -0.492292 1.359743 -0.647565 13 1 0 -1.465912 1.792065 -0.418284 14 1 0 0.286057 2.003982 -0.236280 15 1 0 -0.383324 1.249046 -1.727896 16 7 0 -0.393798 0.008650 0.005303 17 8 0 2.030461 -0.088406 0.022668 18 1 0 2.187827 0.755552 -0.394803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458461 2.6777869 2.6593840 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 285.1422880506 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= 4.41D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999289 -0.036593 -0.003606 -0.008292 Ang= -4.32 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) = -289.390325550 A.U. after 14 cycles NFock= 14 Conv=0.31D-09 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002581178 -0.000676997 -0.000338831 2 1 0.000705869 -0.000359151 0.000055475 3 1 -0.000208502 -0.000567471 -0.000010876 4 1 0.000500410 -0.000573619 -0.000084949 5 6 -0.000874279 0.001693515 0.001015862 6 1 -0.000287335 -0.000017445 -0.000062970 7 1 -0.000339317 -0.001435278 -0.001651259 8 1 0.000499381 -0.000888025 -0.000128430 9 6 -0.003826154 0.011064454 -0.001006387 10 1 -0.001911787 -0.001780660 0.001083837 11 1 -0.004167356 0.005206002 -0.000130253 12 6 0.000819775 -0.000751490 -0.001060082 13 1 -0.000173014 -0.000392570 0.000050550 14 1 -0.000003549 0.000362338 0.001839860 15 1 0.000129053 -0.000295923 -0.000248204 16 7 -0.005803333 0.002582034 -0.001117311 17 8 0.006084150 -0.010089018 -0.012093731 18 1 0.006274810 -0.003080696 0.013887700 ------------------------------------------------------------------- Cartesian Forces: Max 0.013887700 RMS 0.003812032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017358032 RMS 0.002792172 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= -6.01D-03 DEPred=-5.53D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 1.0112D+00 2.0170D+00 Trust test= 1.09D+00 RLast= 6.72D-01 DXMaxT set to 1.01D+00 ITU= 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00231 0.00232 0.00288 0.00539 Eigenvalues --- 0.04612 0.04795 0.04901 0.05564 0.05778 Eigenvalues --- 0.05827 0.05849 0.05850 0.05949 0.05991 Eigenvalues --- 0.06675 0.11918 0.13424 0.14105 0.14570 Eigenvalues --- 0.14980 0.15746 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16018 0.16535 Eigenvalues --- 0.28219 0.31023 0.31123 0.31751 0.33933 Eigenvalues --- 0.34125 0.34741 0.34751 0.34756 0.34758 Eigenvalues --- 0.34773 0.34826 0.34837 0.34844 0.35084 Eigenvalues --- 0.38623 0.44608 0.63561 RFO step: Lambda=-3.76189704D-03 EMin= 2.21183932D-03 Quartic linear search produced a step of 0.63625. Iteration 1 RMS(Cart)= 0.06415562 RMS(Int)= 0.02690423 Iteration 2 RMS(Cart)= 0.02302603 RMS(Int)= 0.00166529 Iteration 3 RMS(Cart)= 0.00161585 RMS(Int)= 0.00016013 Iteration 4 RMS(Cart)= 0.00000604 RMS(Int)= 0.00016007 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06121 -0.00023 -0.00014 -0.00072 -0.00086 2.06035 R2 2.05849 0.00047 0.00000 0.00124 0.00124 2.05974 R3 2.06234 -0.00036 0.00025 -0.00116 -0.00091 2.06144 R4 2.85992 -0.00415 -0.00117 -0.01188 -0.01305 2.84687 R5 2.06041 0.00004 -0.00012 0.00023 0.00010 2.06051 R6 2.05442 0.00058 -0.00060 0.00185 0.00125 2.05567 R7 2.05937 0.00005 0.00032 0.00011 0.00043 2.05980 R8 2.85155 0.00109 -0.00010 0.00255 0.00246 2.85401 R9 2.07351 -0.00012 0.00236 -0.00253 -0.00017 2.07334 R10 2.05527 0.00323 -0.00233 0.01094 0.00861 2.06387 R11 2.92702 0.00276 0.00590 0.01114 0.01704 2.94405 R12 2.55490 0.01736 0.00500 0.03671 0.04171 2.59661 R13 2.05920 0.00033 0.00022 0.00145 0.00167 2.06087 R14 2.06147 -0.00042 0.00108 -0.00129 -0.00021 2.06126 R15 2.06252 -0.00035 0.00042 -0.00128 -0.00086 2.06166 R16 2.84176 0.00107 -0.00258 0.00177 -0.00081 2.84095 R17 1.80398 0.01403 -0.00344 0.02345 0.02001 1.82399 A1 1.91415 0.00062 0.00078 0.00377 0.00456 1.91871 A2 1.91943 0.00070 0.00052 0.00272 0.00320 1.92263 A3 1.90685 -0.00087 -0.00219 -0.00434 -0.00655 1.90031 A4 1.91597 0.00052 0.00094 0.00220 0.00315 1.91912 A5 1.89883 -0.00022 0.00081 0.00053 0.00134 1.90017 A6 1.90842 -0.00078 -0.00087 -0.00497 -0.00586 1.90257 A7 1.91573 -0.00093 0.00054 -0.00306 -0.00256 1.91316 A8 1.92305 -0.00019 -0.00117 -0.00278 -0.00397 1.91908 A9 1.89860 -0.00039 -0.00129 -0.00152 -0.00284 1.89576 A10 1.94838 -0.00173 0.00690 -0.01430 -0.00742 1.94097 A11 1.88011 0.00304 -0.00423 0.02382 0.01956 1.89967 A12 1.89676 0.00032 -0.00098 -0.00131 -0.00230 1.89445 A13 1.93034 -0.00030 -0.00935 -0.00866 -0.01892 1.91142 A14 1.85830 -0.00083 -0.00012 -0.02485 -0.02529 1.83302 A15 2.00991 -0.00021 0.03393 -0.02755 0.00565 2.01556 A16 1.84337 -0.00310 -0.00490 -0.00833 -0.01338 1.82999 A17 1.83749 0.00526 -0.00601 0.07569 0.06935 1.90684 A18 1.97827 -0.00108 -0.01661 -0.00439 -0.02119 1.95707 A19 1.90062 -0.00061 -0.00790 0.00398 -0.00398 1.89664 A20 1.91528 -0.00001 -0.00344 -0.00069 -0.00413 1.91115 A21 1.90036 0.00007 -0.00077 0.00255 0.00175 1.90210 A22 1.94104 -0.00118 0.00745 -0.01361 -0.00619 1.93485 A23 1.89672 0.00219 0.00301 0.01415 0.01712 1.91384 A24 1.90929 -0.00042 0.00161 -0.00591 -0.00432 1.90497 A25 1.92621 -0.00083 -0.00407 -0.00756 -0.01165 1.91455 A26 1.88983 -0.00057 -0.00023 -0.00444 -0.00455 1.88529 A27 1.91051 0.00071 -0.00920 0.00495 -0.00430 1.90621 A28 1.89837 0.00118 0.00323 0.01153 0.01470 1.91308 A29 1.91299 0.00009 -0.00189 0.00450 0.00236 1.91535 A30 1.92583 -0.00060 0.01251 -0.00918 0.00326 1.92910 A31 1.97532 -0.00049 -0.00035 -0.01789 -0.01824 1.95708 D1 -1.02962 -0.00033 -0.00355 -0.01518 -0.01872 -1.04833 D2 1.04645 0.00028 -0.00214 -0.00826 -0.01038 1.03607 D3 -3.13652 -0.00038 0.00751 -0.01916 -0.01166 3.13500 D4 1.05966 -0.00022 -0.00342 -0.01286 -0.01627 1.04339 D5 3.13572 0.00039 -0.00200 -0.00594 -0.00793 3.12779 D6 -1.04725 -0.00027 0.00765 -0.01684 -0.00921 -1.05646 D7 -3.13112 -0.00018 -0.00230 -0.01282 -0.01512 3.13695 D8 -1.05505 0.00043 -0.00089 -0.00589 -0.00678 -1.06183 D9 1.04516 -0.00023 0.00876 -0.01679 -0.00807 1.03710 D10 1.00999 -0.00069 0.00376 -0.03121 -0.02747 0.98252 D11 -1.06088 -0.00022 0.00446 -0.02836 -0.02388 -1.08476 D12 3.11541 -0.00027 -0.01161 -0.02697 -0.03860 3.07681 D13 3.08557 -0.00029 0.00128 -0.02224 -0.02097 3.06460 D14 1.01470 0.00017 0.00197 -0.01939 -0.01738 0.99732 D15 -1.09220 0.00013 -0.01409 -0.01800 -0.03210 -1.12430 D16 -1.08397 -0.00041 0.00653 -0.02620 -0.01969 -1.10366 D17 3.12835 0.00006 0.00722 -0.02335 -0.01610 3.11225 D18 1.02145 0.00001 -0.00884 -0.02196 -0.03082 0.99063 D19 1.01714 -0.00021 -0.00661 -0.06174 -0.06836 0.94878 D20 3.11073 -0.00085 -0.00977 -0.06677 -0.07661 3.03412 D21 -1.07348 -0.00037 -0.00266 -0.05960 -0.06225 -1.13573 D22 -1.03574 0.00201 0.00657 -0.03615 -0.02968 -1.06542 D23 1.05784 0.00137 0.00341 -0.04117 -0.03793 1.01992 D24 -3.12637 0.00185 0.01052 -0.03401 -0.02357 3.13325 D25 -3.03855 -0.00188 0.02576 -0.11982 -0.09391 -3.13247 D26 -0.94497 -0.00253 0.02260 -0.12484 -0.10216 -1.04713 D27 1.15401 -0.00204 0.02972 -0.11768 -0.08780 1.06621 D28 0.94082 -0.00554 -0.23640 -0.12420 -0.36107 0.57975 D29 3.07175 -0.00224 -0.23182 -0.09723 -0.32865 2.74310 D30 -1.20512 -0.00333 -0.25028 -0.06377 -0.31398 -1.51909 D31 0.95542 0.00001 -0.02659 0.08618 0.05960 1.01503 D32 -1.15950 0.00052 -0.01437 0.08956 0.07516 -1.08434 D33 3.03352 -0.00061 -0.02482 0.07819 0.05334 3.08686 D34 3.02336 0.00057 -0.03479 0.10051 0.06575 3.08912 D35 0.90844 0.00109 -0.02258 0.10389 0.08131 0.98975 D36 -1.18173 -0.00005 -0.03303 0.09253 0.05949 -1.12224 D37 -1.13759 0.00023 -0.02290 0.08902 0.06615 -1.07144 D38 3.03067 0.00074 -0.01069 0.09240 0.08170 3.11237 D39 0.94050 -0.00039 -0.02114 0.08103 0.05988 1.00039 Item Value Threshold Converged? Maximum Force 0.017358 0.000450 NO RMS Force 0.002792 0.000300 NO Maximum Displacement 0.366962 0.001800 NO RMS Displacement 0.076948 0.001200 NO Predicted change in Energy=-4.201417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541979 0.925169 0.022784 2 1 0 -1.491497 1.569092 -0.855593 3 1 0 -2.485188 0.378967 0.029421 4 1 0 -1.450565 1.521367 0.931728 5 6 0 -0.521950 -0.902521 -1.282283 6 1 0 -0.545326 -0.237930 -2.146396 7 1 0 0.344910 -1.556426 -1.347830 8 1 0 -1.446524 -1.477438 -1.230040 9 6 0 0.929155 0.737543 -0.060818 10 1 0 0.883887 1.397859 0.814225 11 1 0 0.876718 1.336209 -0.972769 12 6 0 -0.463626 -0.949833 1.181296 13 1 0 -1.429587 -1.455435 1.206203 14 1 0 0.323258 -1.702940 1.122716 15 1 0 -0.349685 -0.337834 2.077244 16 7 0 -0.406680 -0.063602 -0.031740 17 8 0 2.026285 -0.087395 -0.122802 18 1 0 2.322030 -0.365562 0.752869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090290 0.000000 3 H 1.089965 1.785237 0.000000 4 H 1.090866 1.788427 1.785968 0.000000 5 C 2.466598 2.689043 2.686462 3.411657 0.000000 6 H 2.655458 2.413864 2.979564 3.659157 1.090375 7 H 3.405473 3.658353 3.694864 4.230003 1.087812 8 H 2.711309 3.069785 2.472105 3.696768 1.089999 9 C 2.479656 2.680055 3.434306 2.694920 2.507487 10 H 2.595118 2.908618 3.606206 2.340668 3.415182 11 H 2.647673 2.382521 3.636359 3.012912 2.657815 12 C 2.453697 3.398591 2.679410 2.672670 2.464724 13 H 2.660900 3.660956 2.421598 2.989503 2.705935 14 H 3.405278 4.232403 3.662922 3.684981 2.671904 15 H 2.690269 3.679896 3.044298 2.445561 3.411007 16 N 1.506500 2.126323 2.125983 2.128402 1.510275 17 O 3.712006 3.956731 4.538067 3.973491 2.915875 18 H 4.138789 4.568700 4.918033 4.221963 3.538134 6 7 8 9 10 6 H 0.000000 7 H 1.780073 0.000000 8 H 1.785566 1.797039 0.000000 9 C 2.734096 2.694446 3.452112 0.000000 10 H 3.672020 3.700375 4.228140 1.097163 0.000000 11 H 2.424360 2.964932 3.657902 1.092156 1.788071 12 C 3.403970 2.723630 2.656877 2.515934 2.731701 13 H 3.674800 3.111611 2.436401 3.460948 3.694198 14 H 3.686162 2.474982 2.952701 2.779177 3.166138 15 H 4.229348 3.701156 3.666044 2.713517 2.475792 16 N 2.126354 2.127323 2.125119 1.557926 2.125344 17 O 3.275786 2.546717 3.901102 1.374067 2.095011 18 H 4.079676 3.120913 4.401159 1.954234 2.276330 11 12 13 14 15 11 H 0.000000 12 C 3.415041 0.000000 13 H 4.226137 1.090567 0.000000 14 H 3.732801 1.090774 1.772200 0.000000 15 H 3.689046 1.090984 1.781553 1.796522 0.000000 16 N 2.119461 1.503365 2.125098 2.133778 2.127502 17 O 2.017571 2.940089 3.947257 2.657368 3.247792 18 H 2.821839 2.878333 3.932934 2.433200 2.982080 16 17 18 16 N 0.000000 17 O 2.434784 0.000000 18 H 2.855285 0.965215 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547610 -0.693568 -0.663673 2 1 0 -1.512386 -1.752890 -0.408083 3 1 0 -2.479934 -0.256003 -0.306834 4 1 0 -1.465123 -0.564496 -1.743731 5 6 0 -0.495990 -0.155900 1.501764 6 1 0 -0.534971 -1.220567 1.733886 7 1 0 0.383288 0.286828 1.964577 8 1 0 -1.408983 0.332702 1.842071 9 6 0 0.926456 -0.645868 -0.504245 10 1 0 0.870931 -0.585342 -1.598329 11 1 0 0.859564 -1.690522 -0.192753 12 6 0 -0.429300 1.467996 -0.351175 13 1 0 -1.385110 1.886704 -0.034244 14 1 0 0.371979 1.992367 0.171105 15 1 0 -0.324639 1.576232 -1.431720 16 7 0 -0.393364 0.007601 0.003877 17 8 0 2.039314 -0.074049 0.063758 18 1 0 2.343090 0.698208 -0.429173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340303 2.6531455 2.6445838 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 284.2095684351 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= 4.73D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994212 -0.105049 0.020760 0.008752 Ang= -12.34 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) = -289.393814537 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 0.001691085 0.000285983 -0.000240857 2 1 -0.000451826 0.000400687 0.000006436 3 1 -0.000051988 0.000190616 -0.000152130 4 1 -0.000606300 0.000099495 -0.000102034 5 6 0.000693012 0.001769955 0.000246772 6 1 -0.000235482 0.000104956 -0.000132489 7 1 0.000527118 -0.000669764 0.000724600 8 1 0.000470608 -0.000655083 -0.000136050 9 6 0.000704401 -0.000162677 0.002315949 10 1 0.001791756 -0.002094897 0.000154980 11 1 0.001485910 -0.001090476 -0.000348972 12 6 0.000898721 -0.002051945 0.000375760 13 1 -0.000212454 0.000693671 -0.000266845 14 1 0.000619396 0.001648348 -0.000482041 15 1 0.000368102 -0.000009208 0.000182342 16 7 -0.002725109 -0.000827170 -0.001036426 17 8 -0.006257769 0.000338526 -0.003870096 18 1 0.001290816 0.002028983 0.002761103 ------------------------------------------------------------------- Cartesian Forces: Max 0.006257769 RMS 0.001444165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005338071 RMS 0.001010530 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.49D-03 DEPred=-4.20D-03 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 1.7006D+00 1.9917D+00 Trust test= 8.30D-01 RLast= 6.64D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00231 0.00255 0.00288 0.00526 Eigenvalues --- 0.04761 0.04925 0.05046 0.05617 0.05798 Eigenvalues --- 0.05811 0.05843 0.05866 0.05905 0.05972 Eigenvalues --- 0.07070 0.11937 0.13420 0.13896 0.14533 Eigenvalues --- 0.14787 0.15861 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16089 0.16838 Eigenvalues --- 0.28216 0.31013 0.31124 0.31704 0.33951 Eigenvalues --- 0.34089 0.34745 0.34752 0.34756 0.34759 Eigenvalues --- 0.34788 0.34829 0.34838 0.34847 0.35061 Eigenvalues --- 0.38511 0.47169 0.62071 RFO step: Lambda=-1.74669889D-03 EMin= 2.23336119D-03 Quartic linear search produced a step of 0.17198. Iteration 1 RMS(Cart)= 0.03175602 RMS(Int)= 0.01509704 Iteration 2 RMS(Cart)= 0.01397368 RMS(Int)= 0.00059012 Iteration 3 RMS(Cart)= 0.00056744 RMS(Int)= 0.00005337 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00005337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06035 0.00021 -0.00015 0.00097 0.00082 2.06117 R2 2.05974 -0.00005 0.00021 -0.00039 -0.00018 2.05956 R3 2.06144 -0.00008 -0.00016 0.00022 0.00006 2.06150 R4 2.84687 0.00019 -0.00224 0.00159 -0.00065 2.84622 R5 2.06051 0.00017 0.00002 0.00071 0.00073 2.06124 R6 2.05567 0.00078 0.00021 0.00123 0.00145 2.05711 R7 2.05980 -0.00006 0.00007 -0.00038 -0.00030 2.05950 R8 2.85401 -0.00100 0.00042 -0.00245 -0.00203 2.85198 R9 2.07334 -0.00121 -0.00003 -0.00395 -0.00398 2.06936 R10 2.06387 -0.00038 0.00148 -0.00333 -0.00185 2.06203 R11 2.94405 -0.00137 0.00293 0.00161 0.00454 2.94860 R12 2.59661 -0.00534 0.00717 -0.02156 -0.01439 2.58222 R13 2.06087 -0.00014 0.00029 -0.00060 -0.00031 2.06056 R14 2.06126 -0.00067 -0.00004 -0.00234 -0.00238 2.05889 R15 2.06166 0.00018 -0.00015 0.00111 0.00096 2.06262 R16 2.84095 -0.00038 -0.00014 -0.00225 -0.00239 2.83856 R17 1.82399 0.00232 0.00344 -0.00081 0.00263 1.82662 A1 1.91871 -0.00043 0.00078 -0.00454 -0.00376 1.91495 A2 1.92263 -0.00053 0.00055 -0.00285 -0.00233 1.92030 A3 1.90031 0.00070 -0.00113 0.00554 0.00441 1.90471 A4 1.91912 -0.00041 0.00054 -0.00378 -0.00324 1.91588 A5 1.90017 -0.00003 0.00023 -0.00024 -0.00001 1.90016 A6 1.90257 0.00073 -0.00101 0.00609 0.00507 1.90764 A7 1.91316 0.00050 -0.00044 0.00551 0.00507 1.91823 A8 1.91908 -0.00014 -0.00068 0.00119 0.00049 1.91956 A9 1.89576 0.00021 -0.00049 0.00337 0.00288 1.89864 A10 1.94097 -0.00031 -0.00128 -0.00017 -0.00146 1.93951 A11 1.89967 -0.00104 0.00336 -0.01401 -0.01065 1.88902 A12 1.89445 0.00078 -0.00040 0.00401 0.00361 1.89806 A13 1.91142 0.00062 -0.00325 0.01669 0.01321 1.92463 A14 1.83302 0.00233 -0.00435 0.02074 0.01631 1.84933 A15 2.01556 -0.00088 0.00097 -0.00106 -0.00014 2.01542 A16 1.82999 0.00056 -0.00230 0.00243 -0.00005 1.82994 A17 1.90684 -0.00053 0.01193 -0.02339 -0.01159 1.89526 A18 1.95707 -0.00186 -0.00364 -0.01306 -0.01678 1.94029 A19 1.89664 0.00140 -0.00069 0.01222 0.01153 1.90816 A20 1.91115 0.00023 -0.00071 0.00081 0.00010 1.91125 A21 1.90210 -0.00044 0.00030 -0.00009 0.00020 1.90230 A22 1.93485 0.00018 -0.00106 0.00175 0.00066 1.93551 A23 1.91384 -0.00177 0.00294 -0.01744 -0.01451 1.89933 A24 1.90497 0.00038 -0.00074 0.00273 0.00198 1.90695 A25 1.91455 0.00032 -0.00200 0.00977 0.00776 1.92232 A26 1.88529 0.00043 -0.00078 0.00620 0.00551 1.89080 A27 1.90621 0.00069 -0.00074 0.01442 0.01368 1.91989 A28 1.91308 -0.00077 0.00253 -0.01699 -0.01453 1.89854 A29 1.91535 0.00008 0.00041 -0.00165 -0.00150 1.91385 A30 1.92910 -0.00074 0.00056 -0.01135 -0.01091 1.91818 A31 1.95708 -0.00233 -0.00314 -0.02509 -0.02822 1.92885 D1 -1.04833 0.00044 -0.00322 -0.00552 -0.00872 -1.05705 D2 1.03607 -0.00005 -0.00179 -0.01673 -0.01852 1.01754 D3 3.13500 -0.00029 -0.00201 -0.01840 -0.02040 3.11460 D4 1.04339 0.00031 -0.00280 -0.00789 -0.01067 1.03272 D5 3.12779 -0.00018 -0.00136 -0.01910 -0.02048 3.10731 D6 -1.05646 -0.00042 -0.00158 -0.02077 -0.02235 -1.07882 D7 3.13695 0.00023 -0.00260 -0.00901 -0.01160 3.12536 D8 -1.06183 -0.00026 -0.00117 -0.02022 -0.02140 -1.08323 D9 1.03710 -0.00050 -0.00139 -0.02188 -0.02328 1.01382 D10 0.98252 -0.00026 -0.00472 -0.01187 -0.01659 0.96592 D11 -1.08476 -0.00051 -0.00411 -0.01509 -0.01917 -1.10393 D12 3.07681 0.00085 -0.00664 0.01091 0.00427 3.08107 D13 3.06460 -0.00013 -0.00361 -0.01137 -0.01499 3.04961 D14 0.99732 -0.00038 -0.00299 -0.01459 -0.01756 0.97976 D15 -1.12430 0.00098 -0.00552 0.01141 0.00587 -1.11843 D16 -1.10366 -0.00066 -0.00339 -0.01755 -0.02095 -1.12461 D17 3.11225 -0.00092 -0.00277 -0.02077 -0.02353 3.08872 D18 0.99063 0.00044 -0.00530 0.00522 -0.00009 0.99054 D19 0.94878 0.00110 -0.01176 0.05184 0.04012 0.98891 D20 3.03412 0.00130 -0.01318 0.05754 0.04435 3.07847 D21 -1.13573 0.00043 -0.01071 0.03712 0.02651 -1.10922 D22 -1.06542 -0.00081 -0.00510 0.02342 0.01828 -1.04714 D23 1.01992 -0.00061 -0.00652 0.02912 0.02251 1.04243 D24 3.13325 -0.00148 -0.00405 0.00870 0.00467 3.13792 D25 -3.13247 0.00046 -0.01615 0.05680 0.04064 -3.09182 D26 -1.04713 0.00066 -0.01757 0.06251 0.04487 -1.00226 D27 1.06621 -0.00021 -0.01510 0.04209 0.02703 1.09324 D28 0.57975 -0.00101 -0.06210 -0.21240 -0.27453 0.30521 D29 2.74310 -0.00126 -0.05652 -0.20988 -0.26643 2.47668 D30 -1.51909 -0.00200 -0.05400 -0.22904 -0.28297 -1.80206 D31 1.01503 0.00015 0.01025 -0.02264 -0.01237 1.00265 D32 -1.08434 -0.00073 0.01293 -0.04253 -0.02961 -1.11396 D33 3.08686 0.00065 0.00917 -0.01297 -0.00381 3.08305 D34 3.08912 0.00055 0.01131 -0.01813 -0.00681 3.08231 D35 0.98975 -0.00033 0.01398 -0.03803 -0.02405 0.96570 D36 -1.12224 0.00105 0.01023 -0.00846 0.00175 -1.12048 D37 -1.07144 -0.00010 0.01138 -0.02519 -0.01379 -1.08523 D38 3.11237 -0.00097 0.01405 -0.04508 -0.03103 3.08134 D39 1.00039 0.00041 0.01030 -0.01552 -0.00522 0.99517 Item Value Threshold Converged? Maximum Force 0.005338 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.236953 0.001800 NO RMS Displacement 0.043121 0.001200 NO Predicted change in Energy=-1.042332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550235 0.933312 0.017002 2 1 0 -1.479126 1.588066 -0.852437 3 1 0 -2.499124 0.397550 -0.002763 4 1 0 -1.476857 1.520225 0.933631 5 6 0 -0.521646 -0.905584 -1.276069 6 1 0 -0.541097 -0.243058 -2.142348 7 1 0 0.354095 -1.550521 -1.322281 8 1 0 -1.439458 -1.491817 -1.234857 9 6 0 0.925555 0.714071 -0.046940 10 1 0 0.918319 1.353007 0.842363 11 1 0 0.881356 1.323695 -0.950861 12 6 0 -0.482204 -0.955736 1.184616 13 1 0 -1.454361 -1.448503 1.217320 14 1 0 0.301257 -1.708660 1.104999 15 1 0 -0.350213 -0.350022 2.082974 16 7 0 -0.425024 -0.067010 -0.025011 17 8 0 1.987706 -0.139552 -0.148711 18 1 0 2.424690 -0.240172 0.707587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090726 0.000000 3 H 1.089872 1.783163 0.000000 4 H 1.090898 1.787357 1.783889 0.000000 5 C 2.472158 2.704537 2.688845 3.417565 0.000000 6 H 2.658006 2.428329 2.970197 3.666941 1.090760 7 H 3.404348 3.664994 3.698239 4.227411 1.088578 8 H 2.731424 3.103788 2.492119 3.711622 1.089838 9 C 2.486301 2.682383 3.439558 2.717166 2.495682 10 H 2.636498 2.945393 3.647745 2.402740 3.415038 11 H 2.646090 2.377279 3.631016 3.025080 2.654027 12 C 2.464247 3.407985 2.703556 2.680058 2.461511 13 H 2.668895 3.674951 2.447049 2.982337 2.716930 14 H 3.404670 4.227259 3.674968 3.690088 2.644160 15 H 2.712055 3.694221 3.086581 2.467416 3.408989 16 N 1.506157 2.129563 2.125606 2.131821 1.509201 17 O 3.700747 3.936854 4.521219 3.991181 2.855624 18 H 4.201666 4.584311 5.015499 4.286276 3.613663 6 7 8 9 10 6 H 0.000000 7 H 1.784191 0.000000 8 H 1.786055 1.796642 0.000000 9 C 2.730915 2.661097 3.445341 0.000000 10 H 3.685894 3.665312 4.238747 1.095058 0.000000 11 H 2.428524 2.945688 3.659773 1.091177 1.793845 12 C 3.402949 2.708819 2.656608 2.507344 2.721929 13 H 3.684361 3.119374 2.452605 3.455298 3.690347 14 H 3.660985 2.433000 2.924386 2.754330 3.134254 15 H 4.230984 3.678724 3.673983 2.701187 2.459389 16 N 2.127811 2.119137 2.126706 1.560330 2.138540 17 O 3.221824 2.456987 3.841066 1.366454 2.086517 18 H 4.113154 3.181940 4.502371 1.930621 2.196711 11 12 13 14 15 11 H 0.000000 12 C 3.408132 0.000000 13 H 4.223940 1.090402 0.000000 14 H 3.709211 1.089516 1.778339 0.000000 15 H 3.677261 1.091494 1.781898 1.796314 0.000000 16 N 2.120822 1.502099 2.124016 2.121184 2.128214 17 O 2.002136 2.923077 3.927750 2.622594 3.238917 18 H 2.752818 3.031440 4.094744 2.612157 3.099007 16 17 18 16 N 0.000000 17 O 2.416988 0.000000 18 H 2.947466 0.966605 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563331 -0.729593 -0.607683 2 1 0 -1.509556 -1.779859 -0.318315 3 1 0 -2.491445 -0.293522 -0.238540 4 1 0 -1.519288 -0.638658 -1.693892 5 6 0 -0.456582 -0.084095 1.506555 6 1 0 -0.493616 -1.136375 1.791324 7 1 0 0.442886 0.377633 1.909999 8 1 0 -1.352261 0.428359 1.857124 9 6 0 0.919338 -0.655486 -0.495640 10 1 0 0.881112 -0.620458 -1.589470 11 1 0 0.859848 -1.688131 -0.148116 12 6 0 -0.435312 1.452915 -0.415992 13 1 0 -1.388702 1.887414 -0.113942 14 1 0 0.376232 1.982191 0.082313 15 1 0 -0.333248 1.516379 -1.500849 16 7 0 -0.401391 0.010348 0.001324 17 8 0 2.013294 -0.066697 0.073379 18 1 0 2.446741 0.523719 -0.557382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5489070 2.6683865 2.6607404 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 284.6515931876 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.023360 -0.006683 0.000836 Ang= 2.79 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) = -289.394432848 A.U. after 13 cycles NFock= 13 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 0.001205490 -0.000039893 -0.000116144 2 1 0.000086404 -0.000089359 0.000037183 3 1 -0.000085587 -0.000187518 -0.000031184 4 1 0.000054598 -0.000161884 0.000081473 5 6 0.000518075 0.001068001 0.000132138 6 1 -0.000089141 0.000000465 0.000129651 7 1 -0.000332186 -0.000564559 -0.000242231 8 1 0.000141562 -0.000419082 0.000132584 9 6 -0.004686699 0.003505936 -0.004379921 10 1 0.000360259 -0.001241942 0.000126912 11 1 -0.002257492 0.001746650 -0.000440794 12 6 -0.000134872 -0.001530785 0.000408781 13 1 -0.000087649 0.000190443 -0.000275003 14 1 0.000717565 0.000828711 0.000582088 15 1 0.000208358 -0.000108696 -0.000225382 16 7 0.000368257 0.001999159 -0.000103380 17 8 0.002560814 -0.003076283 0.004415761 18 1 0.001452243 -0.001919365 -0.000232533 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686699 RMS 0.001471908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005927304 RMS 0.001057314 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.18D-04 DEPred=-1.04D-03 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 2.8601D+00 1.4915D+00 Trust test= 5.93D-01 RLast= 4.97D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 97 IAlg= 4 N= 48 NDim= 48 NE2= 5559452 trying DSYEV. Eigenvalues --- 0.00221 0.00232 0.00281 0.00288 0.00600 Eigenvalues --- 0.04638 0.04869 0.05165 0.05711 0.05794 Eigenvalues --- 0.05818 0.05828 0.05848 0.05901 0.06553 Eigenvalues --- 0.06934 0.11917 0.13747 0.14014 0.14531 Eigenvalues --- 0.14770 0.15885 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16162 0.17348 Eigenvalues --- 0.28220 0.31024 0.31122 0.31781 0.34015 Eigenvalues --- 0.34092 0.34739 0.34750 0.34755 0.34758 Eigenvalues --- 0.34779 0.34833 0.34837 0.34843 0.35032 Eigenvalues --- 0.39083 0.50236 0.62110 RFO step: Lambda=-3.94028889D-04 EMin= 2.21320231D-03 Quartic linear search produced a step of -0.23253. Iteration 1 RMS(Cart)= 0.02322708 RMS(Int)= 0.00057074 Iteration 2 RMS(Cart)= 0.00058755 RMS(Int)= 0.00002132 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06117 -0.00008 -0.00019 0.00016 -0.00003 2.06114 R2 2.05956 0.00017 0.00004 0.00044 0.00049 2.06005 R3 2.06150 -0.00001 -0.00001 -0.00013 -0.00014 2.06135 R4 2.84622 -0.00126 0.00015 -0.00427 -0.00412 2.84210 R5 2.06124 -0.00010 -0.00017 0.00004 -0.00013 2.06111 R6 2.05711 0.00008 -0.00034 0.00080 0.00047 2.05758 R7 2.05950 0.00011 0.00007 0.00021 0.00028 2.05978 R8 2.85198 -0.00019 0.00047 -0.00132 -0.00085 2.85113 R9 2.06936 -0.00062 0.00092 -0.00267 -0.00175 2.06761 R10 2.06203 0.00143 0.00043 0.00253 0.00296 2.06498 R11 2.94860 -0.00271 -0.00106 -0.00383 -0.00489 2.94371 R12 2.58222 0.00593 0.00335 0.00647 0.00982 2.59204 R13 2.06056 -0.00002 0.00007 -0.00025 -0.00017 2.06039 R14 2.05889 -0.00010 0.00055 -0.00197 -0.00142 2.05747 R15 2.06262 -0.00022 -0.00022 -0.00009 -0.00031 2.06232 R16 2.83856 0.00074 0.00056 0.00159 0.00214 2.84070 R17 1.82662 0.00065 -0.00061 0.00052 -0.00009 1.82653 A1 1.91495 0.00011 0.00087 -0.00107 -0.00020 1.91475 A2 1.92030 0.00016 0.00054 0.00031 0.00085 1.92115 A3 1.90471 -0.00008 -0.00102 0.00099 -0.00003 1.90469 A4 1.91588 0.00011 0.00075 -0.00109 -0.00033 1.91555 A5 1.90016 -0.00014 0.00000 -0.00031 -0.00031 1.89985 A6 1.90764 -0.00017 -0.00118 0.00118 0.00000 1.90764 A7 1.91823 -0.00009 -0.00118 0.00341 0.00223 1.92046 A8 1.91956 0.00009 -0.00011 0.00065 0.00054 1.92011 A9 1.89864 -0.00015 -0.00067 0.00098 0.00031 1.89895 A10 1.93951 -0.00057 0.00034 -0.00607 -0.00573 1.93378 A11 1.88902 0.00079 0.00248 -0.00001 0.00247 1.89149 A12 1.89806 -0.00006 -0.00084 0.00113 0.00030 1.89836 A13 1.92463 -0.00008 -0.00307 0.00561 0.00257 1.92720 A14 1.84933 0.00043 -0.00379 0.00125 -0.00263 1.84670 A15 2.01542 -0.00034 0.00003 -0.01155 -0.01161 2.00381 A16 1.82994 -0.00052 0.00001 -0.00205 -0.00199 1.82795 A17 1.89526 0.00314 0.00269 0.01739 0.02013 1.91539 A18 1.94029 -0.00277 0.00390 -0.01038 -0.00652 1.93377 A19 1.90816 0.00054 -0.00268 0.01012 0.00744 1.91560 A20 1.91125 0.00027 -0.00002 0.00185 0.00182 1.91307 A21 1.90230 -0.00032 -0.00005 -0.00119 -0.00124 1.90106 A22 1.93551 -0.00037 -0.00015 -0.00520 -0.00536 1.93016 A23 1.89933 0.00004 0.00337 -0.00387 -0.00050 1.89883 A24 1.90695 -0.00017 -0.00046 -0.00171 -0.00217 1.90478 A25 1.92232 -0.00009 -0.00180 0.00250 0.00069 1.92301 A26 1.89080 0.00005 -0.00128 0.00139 0.00009 1.89089 A27 1.91989 0.00031 -0.00318 0.00610 0.00292 1.92281 A28 1.89854 0.00007 0.00338 -0.00593 -0.00254 1.89601 A29 1.91385 0.00005 0.00035 0.00018 0.00058 1.91442 A30 1.91818 -0.00040 0.00254 -0.00439 -0.00183 1.91636 A31 1.92885 0.00413 0.00656 0.01734 0.02390 1.95276 D1 -1.05705 0.00002 0.00203 -0.01307 -0.01105 -1.06810 D2 1.01754 0.00009 0.00431 -0.01798 -0.01367 1.00387 D3 3.11460 -0.00018 0.00474 -0.01885 -0.01411 3.10049 D4 1.03272 0.00003 0.00248 -0.01397 -0.01149 1.02123 D5 3.10731 0.00010 0.00476 -0.01888 -0.01411 3.09320 D6 -1.07882 -0.00017 0.00520 -0.01974 -0.01455 -1.09336 D7 3.12536 -0.00002 0.00270 -0.01477 -0.01207 3.11328 D8 -1.08323 0.00005 0.00498 -0.01968 -0.01470 -1.09793 D9 1.01382 -0.00022 0.00541 -0.02055 -0.01513 0.99869 D10 0.96592 -0.00022 0.00386 -0.01631 -0.01245 0.95347 D11 -1.10393 -0.00027 0.00446 -0.01589 -0.01144 -1.11537 D12 3.08107 0.00015 -0.00099 -0.00702 -0.00801 3.07307 D13 3.04961 0.00005 0.00348 -0.01166 -0.00817 3.04144 D14 0.97976 0.00000 0.00408 -0.01124 -0.00716 0.97260 D15 -1.11843 0.00041 -0.00137 -0.00237 -0.00373 -1.12215 D16 -1.12461 -0.00021 0.00487 -0.01834 -0.01346 -1.13807 D17 3.08872 -0.00026 0.00547 -0.01792 -0.01245 3.07627 D18 0.99054 0.00015 0.00002 -0.00904 -0.00902 0.98152 D19 0.98891 0.00055 -0.00933 0.01380 0.00444 0.99335 D20 3.07847 0.00052 -0.01031 0.01420 0.00387 3.08234 D21 -1.10922 0.00038 -0.00617 0.00812 0.00192 -1.10729 D22 -1.04714 0.00069 -0.00425 0.00784 0.00359 -1.04355 D23 1.04243 0.00066 -0.00523 0.00824 0.00302 1.04545 D24 3.13792 0.00052 -0.00109 0.00217 0.00107 3.13899 D25 -3.09182 -0.00134 -0.00945 -0.00638 -0.01580 -3.10763 D26 -1.00226 -0.00138 -0.01043 -0.00598 -0.01638 -1.01864 D27 1.09324 -0.00151 -0.00629 -0.01205 -0.01833 1.07491 D28 0.30521 -0.00103 0.06384 -0.06689 -0.00299 0.30222 D29 2.47668 0.00115 0.06195 -0.05387 0.00810 2.48478 D30 -1.80206 0.00083 0.06580 -0.05192 0.01381 -1.78825 D31 1.00265 0.00010 0.00288 0.05515 0.05802 1.06068 D32 -1.11396 -0.00002 0.00689 0.04804 0.05492 -1.05903 D33 3.08305 0.00010 0.00089 0.05792 0.05881 -3.14133 D34 3.08231 0.00059 0.00158 0.06441 0.06599 -3.13489 D35 0.96570 0.00047 0.00559 0.05730 0.06289 1.02859 D36 -1.12048 0.00060 -0.00041 0.06718 0.06677 -1.05371 D37 -1.08523 0.00006 0.00321 0.05463 0.05784 -1.02739 D38 3.08134 -0.00006 0.00722 0.04752 0.05474 3.13608 D39 0.99517 0.00007 0.00121 0.05740 0.05862 1.05378 Item Value Threshold Converged? Maximum Force 0.005927 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.090541 0.001800 NO RMS Displacement 0.023218 0.001200 NO Predicted change in Energy=-2.671760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547368 0.938123 0.018395 2 1 0 -1.469867 1.599835 -0.845190 3 1 0 -2.497764 0.404965 -0.011139 4 1 0 -1.477594 1.516438 0.940661 5 6 0 -0.527251 -0.902202 -1.276372 6 1 0 -0.559578 -0.239771 -2.142255 7 1 0 0.350356 -1.544392 -1.330575 8 1 0 -1.439464 -1.496786 -1.227293 9 6 0 0.923785 0.712475 -0.054873 10 1 0 0.921204 1.348125 0.835673 11 1 0 0.873974 1.323403 -0.959512 12 6 0 -0.477278 -0.952431 1.185177 13 1 0 -1.426771 -1.488346 1.190977 14 1 0 0.346053 -1.662983 1.133672 15 1 0 -0.398125 -0.337748 2.083454 16 7 0 -0.426510 -0.063695 -0.026135 17 8 0 1.982642 -0.155324 -0.139519 18 1 0 2.423189 -0.270397 0.713071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090711 0.000000 3 H 1.090129 1.783236 0.000000 4 H 1.090822 1.787814 1.783828 0.000000 5 C 2.470598 2.708252 2.681869 3.415875 0.000000 6 H 2.651710 2.427993 2.951932 3.664886 1.090694 7 H 3.403521 3.665375 3.694955 4.227126 1.088825 8 H 2.737181 3.120255 2.493128 3.712277 1.089988 9 C 2.482515 2.672373 3.435618 2.721041 2.490933 10 H 2.632469 2.933578 3.646366 2.406986 3.409212 11 H 2.639629 2.362852 3.620988 3.029487 2.648989 12 C 2.465901 3.409060 2.712205 2.675020 2.462569 13 H 2.697636 3.699283 2.485303 3.015620 2.690819 14 H 3.405090 4.226043 3.697877 3.670376 2.673903 15 H 2.685717 3.671487 3.057356 2.430892 3.409357 16 N 1.503976 2.127622 2.123666 2.129857 1.508752 17 O 3.698856 3.936798 4.517128 3.991843 2.854790 18 H 4.208137 4.591495 5.019599 4.296590 3.614160 6 7 8 9 10 6 H 0.000000 7 H 1.785733 0.000000 8 H 1.786461 1.793430 0.000000 9 C 2.732087 2.655125 3.440981 0.000000 10 H 3.685401 3.658573 4.233450 1.094135 0.000000 11 H 2.428469 2.938726 3.657481 1.092742 1.795977 12 C 3.403889 2.713744 2.653703 2.504519 2.714859 13 H 3.663522 3.085375 2.418317 3.452661 3.699296 14 H 3.684752 2.467102 2.964768 2.718311 3.079995 15 H 4.229927 3.697541 3.659071 2.724493 2.477853 16 N 2.127598 2.120742 2.126642 1.557743 2.133608 17 O 3.237432 2.452036 3.833221 1.371648 2.082789 18 H 4.129251 3.177450 4.493232 1.950381 2.211471 11 12 13 14 15 11 H 0.000000 12 C 3.406610 0.000000 13 H 4.221843 1.090310 0.000000 14 H 3.684918 1.088766 1.782326 0.000000 15 H 3.692872 1.091330 1.782836 1.792243 0.000000 16 N 2.118134 1.503232 2.124032 2.121256 2.127505 17 O 2.021922 2.905410 3.895030 2.563683 3.262352 18 H 2.781690 3.016747 4.066200 2.535881 3.137244 16 17 18 16 N 0.000000 17 O 2.413559 0.000000 18 H 2.951260 0.966557 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569764 -0.607735 -0.715709 2 1 0 -1.522022 -1.692087 -0.608236 3 1 0 -2.493446 -0.234756 -0.272900 4 1 0 -1.529962 -0.333960 -1.770865 5 6 0 -0.459574 -0.322967 1.472953 6 1 0 -0.521562 -1.406067 1.585488 7 1 0 0.447925 0.049793 1.945221 8 1 0 -1.342359 0.148129 1.905192 9 6 0 0.909530 -0.583548 -0.591605 10 1 0 0.874387 -0.369869 -1.664096 11 1 0 0.832636 -1.659082 -0.414409 12 6 0 -0.413065 1.502838 -0.178870 13 1 0 -1.335797 1.903413 0.241703 14 1 0 0.443489 1.926042 0.343264 15 1 0 -0.365581 1.733956 -1.244389 16 7 0 -0.402084 0.010649 0.002670 17 8 0 2.008953 -0.084184 0.059028 18 1 0 2.452493 0.601892 -0.457503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5507414 2.6749353 2.6673090 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 284.7676494468 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996761 -0.080274 -0.000631 0.004901 Ang= -9.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.394685062 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131388 -0.000139316 0.000099287 2 1 -0.000038092 -0.000068215 -0.000020557 3 1 -0.000066228 -0.000018053 0.000013831 4 1 0.000063066 -0.000013357 -0.000022411 5 6 0.000135595 0.000012345 -0.000034674 6 1 0.000050135 -0.000049206 0.000085432 7 1 -0.000160021 -0.000114607 -0.000104567 8 1 -0.000031025 -0.000033164 0.000018493 9 6 -0.001325968 0.000114671 0.000155314 10 1 0.000101205 -0.000002363 0.000049243 11 1 0.000202479 0.000095072 0.000097600 12 6 -0.000484644 -0.000196142 0.000344530 13 1 0.000081939 0.000051698 -0.000036724 14 1 0.000249586 -0.000078359 -0.000139824 15 1 0.000132122 0.000042379 -0.000107278 16 7 0.001099129 0.000811566 -0.000219796 17 8 0.000114886 -0.000880631 -0.000643908 18 1 -0.000255551 0.000465681 0.000466010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325968 RMS 0.000337573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199897 RMS 0.000218478 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 Update second derivatives using D2CorX and points 9 10 11 DE= -2.52D-04 DEPred=-2.67D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.8601D+00 5.8169D-01 Trust test= 9.44D-01 RLast= 1.94D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00252 0.00277 0.00300 0.00581 Eigenvalues --- 0.04633 0.04914 0.05229 0.05717 0.05795 Eigenvalues --- 0.05810 0.05833 0.05849 0.05881 0.06196 Eigenvalues --- 0.06968 0.11864 0.13518 0.14456 0.14549 Eigenvalues --- 0.15033 0.15781 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16053 0.16142 0.18057 Eigenvalues --- 0.28290 0.30941 0.31122 0.31636 0.33893 Eigenvalues --- 0.34091 0.34541 0.34750 0.34757 0.34758 Eigenvalues --- 0.34762 0.34834 0.34836 0.34851 0.35067 Eigenvalues --- 0.37027 0.50168 0.62158 RFO step: Lambda=-4.08611279D-05 EMin= 2.30053515D-03 Quartic linear search produced a step of -0.03745. Iteration 1 RMS(Cart)= 0.01213456 RMS(Int)= 0.00011506 Iteration 2 RMS(Cart)= 0.00011393 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06114 -0.00003 0.00000 -0.00006 -0.00006 2.06108 R2 2.06005 0.00007 -0.00002 0.00026 0.00024 2.06029 R3 2.06135 -0.00002 0.00001 -0.00007 -0.00007 2.06129 R4 2.84210 -0.00022 0.00015 -0.00132 -0.00117 2.84093 R5 2.06111 -0.00010 0.00000 -0.00028 -0.00028 2.06083 R6 2.05758 -0.00006 -0.00002 -0.00007 -0.00009 2.05750 R7 2.05978 0.00004 -0.00001 0.00018 0.00017 2.05995 R8 2.85113 0.00013 0.00003 0.00016 0.00019 2.85132 R9 2.06761 0.00004 0.00007 -0.00030 -0.00024 2.06738 R10 2.06498 -0.00004 -0.00011 0.00020 0.00008 2.06507 R11 2.94371 -0.00111 0.00018 -0.00385 -0.00367 2.94004 R12 2.59204 0.00016 -0.00037 0.00161 0.00124 2.59328 R13 2.06039 -0.00010 0.00001 -0.00031 -0.00030 2.06008 R14 2.05747 0.00025 0.00005 0.00038 0.00043 2.05790 R15 2.06232 -0.00006 0.00001 -0.00017 -0.00015 2.06216 R16 2.84070 0.00016 -0.00008 0.00069 0.00061 2.84131 R17 1.82653 0.00024 0.00000 0.00037 0.00037 1.82690 A1 1.91475 -0.00002 0.00001 -0.00038 -0.00037 1.91438 A2 1.92115 0.00004 -0.00003 0.00031 0.00028 1.92144 A3 1.90469 -0.00001 0.00000 0.00003 0.00003 1.90472 A4 1.91555 0.00002 0.00001 0.00002 0.00003 1.91558 A5 1.89985 0.00004 0.00001 0.00029 0.00030 1.90015 A6 1.90764 -0.00008 0.00000 -0.00027 -0.00027 1.90737 A7 1.92046 -0.00007 -0.00008 0.00044 0.00036 1.92082 A8 1.92011 0.00003 -0.00002 0.00008 0.00006 1.92016 A9 1.89895 -0.00005 -0.00001 -0.00010 -0.00011 1.89883 A10 1.93378 -0.00013 0.00021 -0.00189 -0.00168 1.93210 A11 1.89149 0.00029 -0.00009 0.00196 0.00187 1.89336 A12 1.89836 -0.00007 -0.00001 -0.00044 -0.00045 1.89790 A13 1.92720 -0.00012 -0.00010 0.00043 0.00033 1.92754 A14 1.84670 0.00023 0.00010 0.00068 0.00077 1.84747 A15 2.00381 0.00002 0.00043 -0.00324 -0.00280 2.00100 A16 1.82795 0.00040 0.00007 0.00287 0.00295 1.83090 A17 1.91539 0.00016 -0.00075 0.00354 0.00279 1.91818 A18 1.93377 -0.00066 0.00024 -0.00392 -0.00368 1.93009 A19 1.91560 0.00010 -0.00028 0.00195 0.00167 1.91727 A20 1.91307 0.00011 -0.00007 0.00156 0.00150 1.91457 A21 1.90106 0.00004 0.00005 0.00029 0.00034 1.90140 A22 1.93016 0.00010 0.00020 -0.00083 -0.00063 1.92952 A23 1.89883 -0.00024 0.00002 -0.00209 -0.00208 1.89675 A24 1.90478 -0.00011 0.00008 -0.00091 -0.00083 1.90395 A25 1.92301 -0.00004 -0.00003 0.00008 0.00006 1.92306 A26 1.89089 0.00000 0.00000 0.00050 0.00050 1.89139 A27 1.92281 0.00006 -0.00011 0.00012 0.00001 1.92282 A28 1.89601 0.00015 0.00010 0.00103 0.00112 1.89713 A29 1.91442 -0.00007 -0.00002 -0.00078 -0.00080 1.91363 A30 1.91636 -0.00010 0.00007 -0.00094 -0.00087 1.91549 A31 1.95276 -0.00120 -0.00090 -0.00572 -0.00661 1.94614 D1 -1.06810 -0.00005 0.00041 0.00614 0.00656 -1.06155 D2 1.00387 0.00011 0.00051 0.00774 0.00825 1.01212 D3 3.10049 0.00003 0.00053 0.00698 0.00751 3.10800 D4 1.02123 -0.00005 0.00043 0.00587 0.00630 1.02753 D5 3.09320 0.00010 0.00053 0.00747 0.00800 3.10120 D6 -1.09336 0.00002 0.00054 0.00671 0.00725 -1.08611 D7 3.11328 -0.00005 0.00045 0.00591 0.00636 3.11964 D8 -1.09793 0.00011 0.00055 0.00750 0.00805 -1.08988 D9 0.99869 0.00003 0.00057 0.00674 0.00731 1.00600 D10 0.95347 0.00002 0.00047 0.01202 0.01249 0.96596 D11 -1.11537 -0.00004 0.00043 0.01075 0.01117 -1.10420 D12 3.07307 0.00003 0.00030 0.01173 0.01203 3.08509 D13 3.04144 0.00007 0.00031 0.01363 0.01394 3.05538 D14 0.97260 0.00001 0.00027 0.01236 0.01262 0.98522 D15 -1.12215 0.00008 0.00014 0.01334 0.01348 -1.10868 D16 -1.13807 0.00005 0.00050 0.01225 0.01275 -1.12532 D17 3.07627 -0.00001 0.00047 0.01097 0.01144 3.08770 D18 0.98152 0.00006 0.00034 0.01195 0.01229 0.99381 D19 0.99335 0.00006 -0.00017 -0.01719 -0.01735 0.97600 D20 3.08234 0.00010 -0.00014 -0.01620 -0.01635 3.06600 D21 -1.10729 0.00005 -0.00007 -0.01708 -0.01715 -1.12445 D22 -1.04355 -0.00009 -0.00013 -0.01926 -0.01940 -1.06294 D23 1.04545 -0.00005 -0.00011 -0.01828 -0.01839 1.02705 D24 3.13899 -0.00010 -0.00004 -0.01916 -0.01920 3.11979 D25 -3.10763 -0.00017 0.00059 -0.02313 -0.02253 -3.13016 D26 -1.01864 -0.00013 0.00061 -0.02214 -0.02153 -1.04016 D27 1.07491 -0.00018 0.00069 -0.02302 -0.02234 1.05258 D28 0.30222 -0.00011 0.00011 -0.02036 -0.02024 0.28198 D29 2.48478 -0.00013 -0.00030 -0.01936 -0.01966 2.46512 D30 -1.78825 0.00007 -0.00052 -0.01604 -0.01656 -1.80481 D31 1.06068 0.00000 -0.00217 -0.00336 -0.00554 1.05514 D32 -1.05903 0.00005 -0.00206 -0.00304 -0.00510 -1.06413 D33 -3.14133 -0.00003 -0.00220 -0.00325 -0.00545 3.13640 D34 -3.13489 0.00001 -0.00247 -0.00206 -0.00454 -3.13942 D35 1.02859 0.00006 -0.00236 -0.00174 -0.00410 1.02449 D36 -1.05371 -0.00002 -0.00250 -0.00195 -0.00446 -1.05816 D37 -1.02739 -0.00009 -0.00217 -0.00489 -0.00706 -1.03445 D38 3.13608 -0.00004 -0.00205 -0.00457 -0.00662 3.12946 D39 1.05378 -0.00012 -0.00220 -0.00478 -0.00698 1.04681 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.048304 0.001800 NO RMS Displacement 0.012117 0.001200 NO Predicted change in Energy=-2.098295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546625 0.937066 0.021622 2 1 0 -1.476316 1.596074 -0.844603 3 1 0 -2.497183 0.403517 0.000985 4 1 0 -1.469838 1.518037 0.941617 5 6 0 -0.530740 -0.900349 -1.279873 6 1 0 -0.553430 -0.236919 -2.145111 7 1 0 0.339145 -1.553012 -1.332535 8 1 0 -1.449307 -1.485507 -1.234159 9 6 0 0.922661 0.711197 -0.058081 10 1 0 0.915176 1.357779 0.824376 11 1 0 0.882306 1.310741 -0.970826 12 6 0 -0.473041 -0.955729 1.181052 13 1 0 -1.424440 -1.487849 1.191598 14 1 0 0.348461 -1.668094 1.121184 15 1 0 -0.384244 -0.343183 2.079788 16 7 0 -0.426023 -0.063845 -0.028500 17 8 0 1.979671 -0.161868 -0.118952 18 1 0 2.417403 -0.248767 0.738632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090679 0.000000 3 H 1.090257 1.783082 0.000000 4 H 1.090786 1.787935 1.783923 0.000000 5 C 2.470224 2.704755 2.684690 3.415481 0.000000 6 H 2.656955 2.429589 2.965478 3.667092 1.090546 7 H 3.404462 3.667522 3.694730 4.227946 1.088780 8 H 2.730443 3.106224 2.488380 3.708868 1.090076 9 C 2.480875 2.675203 3.434164 2.715591 2.490427 10 H 2.623333 2.926005 3.637689 2.393265 3.408471 11 H 2.650338 2.379169 3.631586 3.038583 2.642182 12 C 2.465672 3.409038 2.708738 2.677770 2.462224 13 H 2.695179 3.695861 2.479033 3.016605 2.692959 14 H 3.404005 4.224798 3.693793 3.672858 2.669738 15 H 2.688162 3.674970 3.056713 2.436819 3.408698 16 N 1.503357 2.127080 2.123440 2.129090 1.508854 17 O 3.696239 3.944715 4.514008 3.980703 2.862736 18 H 4.199264 4.590328 5.012260 4.274744 3.631868 6 7 8 9 10 6 H 0.000000 7 H 1.785797 0.000000 8 H 1.786449 1.792427 0.000000 9 C 2.726437 2.662962 3.440189 0.000000 10 H 3.676645 3.668348 4.232331 1.094009 0.000000 11 H 2.415685 2.937165 3.650311 1.092787 1.796119 12 C 3.403896 2.708230 2.658384 2.502414 2.721522 13 H 3.668394 3.079890 2.425886 3.450563 3.702196 14 H 3.678362 2.456433 2.968661 2.716873 3.092760 15 H 4.229620 3.692008 3.663538 2.718493 2.481496 16 N 2.127494 2.122171 2.126464 1.555800 2.132422 17 O 3.244620 2.469695 3.841042 1.372304 2.081428 18 H 4.140285 3.210910 4.513632 1.946930 2.201143 11 12 13 14 15 11 H 0.000000 12 C 3.406528 0.000000 13 H 4.222471 1.090149 0.000000 14 H 3.678988 1.088996 1.783430 0.000000 15 H 3.694031 1.091249 1.783578 1.791973 0.000000 16 N 2.118771 1.503557 2.124444 2.120192 2.127123 17 O 2.024470 2.887217 3.881204 2.543129 3.233486 18 H 2.776839 3.008354 4.062051 2.537983 3.107546 16 17 18 16 N 0.000000 17 O 2.409390 0.000000 18 H 2.950891 0.966752 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569271 -0.569407 -0.745853 2 1 0 -1.538423 -1.656999 -0.669876 3 1 0 -2.492596 -0.196288 -0.302103 4 1 0 -1.513707 -0.265157 -1.791874 5 6 0 -0.474852 -0.373182 1.459991 6 1 0 -0.537097 -1.459368 1.534935 7 1 0 0.425601 -0.015645 1.956773 8 1 0 -1.363155 0.082550 1.897589 9 6 0 0.907407 -0.575341 -0.601736 10 1 0 0.875276 -0.339301 -1.669495 11 1 0 0.830276 -1.654355 -0.446935 12 6 0 -0.394649 1.508125 -0.126451 13 1 0 -1.318634 1.903738 0.295648 14 1 0 0.460357 1.901503 0.421391 15 1 0 -0.328814 1.775127 -1.182481 16 7 0 -0.401278 0.010122 0.002492 17 8 0 2.005520 -0.085771 0.059845 18 1 0 2.453897 0.598336 -0.455484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5520847 2.6789117 2.6723232 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 284.8754145429 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.016879 0.002682 0.003317 Ang= -2.00 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) = -289.394700309 A.U. after 10 cycles NFock= 10 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 -0.000172315 -0.000019177 -0.000059532 2 1 -0.000000051 0.000028260 -0.000011733 3 1 0.000011986 0.000032840 -0.000014226 4 1 0.000007165 -0.000009627 -0.000005499 5 6 -0.000051713 -0.000078712 0.000010311 6 1 -0.000011170 -0.000013695 0.000004646 7 1 0.000054179 0.000024780 -0.000001634 8 1 -0.000009484 -0.000013070 0.000013477 9 6 -0.001005635 -0.000177186 0.000304131 10 1 -0.000006761 0.000165278 0.000002429 11 1 0.000061417 0.000069447 0.000067931 12 6 0.000015781 -0.000233654 0.000213111 13 1 0.000014428 0.000062220 -0.000046751 14 1 -0.000030562 -0.000007027 0.000009386 15 1 -0.000042884 0.000037336 0.000005224 16 7 0.000775264 0.000512164 -0.000149854 17 8 0.000411253 -0.000435644 -0.000364578 18 1 -0.000020898 0.000055467 0.000023160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005635 RMS 0.000224341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647458 RMS 0.000107780 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= -1.52D-05 DEPred=-2.10D-05 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 2.8601D+00 2.4703D-01 Trust test= 7.27D-01 RLast= 8.23D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00268 0.00296 0.00402 0.00546 Eigenvalues --- 0.04594 0.04906 0.05276 0.05699 0.05795 Eigenvalues --- 0.05815 0.05839 0.05853 0.05882 0.06653 Eigenvalues --- 0.06955 0.11838 0.13107 0.14419 0.14539 Eigenvalues --- 0.14568 0.15612 0.15984 0.15995 0.16000 Eigenvalues --- 0.16001 0.16008 0.16051 0.16211 0.17433 Eigenvalues --- 0.27515 0.30090 0.31121 0.31875 0.33392 Eigenvalues --- 0.34078 0.34221 0.34750 0.34756 0.34758 Eigenvalues --- 0.34773 0.34834 0.34838 0.34855 0.35115 Eigenvalues --- 0.35702 0.50268 0.62406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.43837041D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80730 0.19270 Iteration 1 RMS(Cart)= 0.00647843 RMS(Int)= 0.00002781 Iteration 2 RMS(Cart)= 0.00003479 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06108 0.00003 0.00001 0.00002 0.00003 2.06111 R2 2.06029 -0.00003 -0.00005 0.00006 0.00001 2.06030 R3 2.06129 -0.00001 0.00001 -0.00007 -0.00006 2.06123 R4 2.84093 0.00013 0.00023 -0.00025 -0.00002 2.84091 R5 2.06083 -0.00001 0.00005 -0.00015 -0.00010 2.06073 R6 2.05750 0.00003 0.00002 0.00006 0.00008 2.05757 R7 2.05995 0.00002 -0.00003 0.00011 0.00008 2.06003 R8 2.85132 0.00002 -0.00004 0.00014 0.00010 2.85142 R9 2.06738 0.00010 0.00005 0.00006 0.00011 2.06749 R10 2.06507 -0.00002 -0.00002 0.00016 0.00014 2.06521 R11 2.94004 -0.00065 0.00071 -0.00338 -0.00267 2.93737 R12 2.59328 0.00056 -0.00024 0.00205 0.00181 2.59509 R13 2.06008 -0.00004 0.00006 -0.00021 -0.00015 2.05993 R14 2.05790 -0.00002 -0.00008 0.00016 0.00008 2.05798 R15 2.06216 0.00002 0.00003 -0.00005 -0.00002 2.06214 R16 2.84131 0.00023 -0.00012 0.00088 0.00076 2.84207 R17 1.82690 0.00001 -0.00007 0.00069 0.00062 1.82752 A1 1.91438 -0.00002 0.00007 -0.00018 -0.00010 1.91427 A2 1.92144 0.00000 -0.00005 0.00007 0.00002 1.92145 A3 1.90472 0.00001 -0.00001 0.00002 0.00001 1.90473 A4 1.91558 0.00000 -0.00001 0.00006 0.00005 1.91563 A5 1.90015 0.00004 -0.00006 0.00035 0.00029 1.90044 A6 1.90737 -0.00002 0.00005 -0.00031 -0.00026 1.90711 A7 1.92082 0.00000 -0.00007 -0.00001 -0.00008 1.92074 A8 1.92016 0.00000 -0.00001 0.00007 0.00006 1.92023 A9 1.89883 0.00002 0.00002 0.00002 0.00004 1.89888 A10 1.93210 0.00003 0.00032 -0.00084 -0.00051 1.93159 A11 1.89336 -0.00004 -0.00036 0.00101 0.00065 1.89401 A12 1.89790 0.00000 0.00009 -0.00023 -0.00015 1.89776 A13 1.92754 -0.00009 -0.00006 -0.00089 -0.00095 1.92659 A14 1.84747 0.00008 -0.00015 0.00089 0.00074 1.84821 A15 2.00100 0.00013 0.00054 -0.00049 0.00005 2.00105 A16 1.83090 0.00007 -0.00057 0.00130 0.00073 1.83163 A17 1.91818 -0.00010 -0.00054 0.00113 0.00059 1.91877 A18 1.93009 -0.00009 0.00071 -0.00183 -0.00112 1.92898 A19 1.91727 0.00002 -0.00032 0.00089 0.00057 1.91784 A20 1.91457 0.00003 -0.00029 0.00058 0.00030 1.91486 A21 1.90140 -0.00011 -0.00007 -0.00048 -0.00054 1.90086 A22 1.92952 0.00002 0.00012 -0.00021 -0.00008 1.92944 A23 1.89675 0.00006 0.00040 -0.00023 0.00017 1.89693 A24 1.90395 -0.00003 0.00016 -0.00059 -0.00043 1.90352 A25 1.92306 0.00000 -0.00001 -0.00033 -0.00034 1.92272 A26 1.89139 0.00003 -0.00010 0.00066 0.00057 1.89196 A27 1.92282 -0.00002 0.00000 -0.00003 -0.00003 1.92279 A28 1.89713 -0.00002 -0.00022 0.00056 0.00035 1.89748 A29 1.91363 -0.00003 0.00015 -0.00072 -0.00056 1.91306 A30 1.91549 0.00004 0.00017 -0.00012 0.00004 1.91553 A31 1.94614 -0.00011 0.00127 -0.00389 -0.00262 1.94352 D1 -1.06155 -0.00002 -0.00126 0.00057 -0.00069 -1.06224 D2 1.01212 -0.00003 -0.00159 0.00146 -0.00013 1.01199 D3 3.10800 0.00002 -0.00145 0.00170 0.00025 3.10825 D4 1.02753 -0.00002 -0.00121 0.00057 -0.00064 1.02689 D5 3.10120 -0.00003 -0.00154 0.00146 -0.00008 3.10112 D6 -1.08611 0.00003 -0.00140 0.00170 0.00030 -1.08581 D7 3.11964 -0.00001 -0.00123 0.00066 -0.00056 3.11908 D8 -1.08988 -0.00002 -0.00155 0.00155 0.00000 -1.08988 D9 1.00600 0.00003 -0.00141 0.00179 0.00038 1.00638 D10 0.96596 0.00001 -0.00241 0.00046 -0.00194 0.96402 D11 -1.10420 -0.00001 -0.00215 -0.00049 -0.00264 -1.10684 D12 3.08509 -0.00003 -0.00232 -0.00025 -0.00257 3.08252 D13 3.05538 0.00000 -0.00269 0.00105 -0.00164 3.05374 D14 0.98522 -0.00002 -0.00243 0.00010 -0.00233 0.98289 D15 -1.10868 -0.00004 -0.00260 0.00034 -0.00226 -1.11094 D16 -1.12532 0.00001 -0.00246 0.00050 -0.00196 -1.12728 D17 3.08770 -0.00001 -0.00220 -0.00045 -0.00265 3.08505 D18 0.99381 -0.00004 -0.00237 -0.00021 -0.00258 0.99122 D19 0.97600 0.00000 0.00334 0.01015 0.01350 0.98950 D20 3.06600 0.00000 0.00315 0.01046 0.01361 3.07961 D21 -1.12445 -0.00002 0.00331 0.00986 0.01316 -1.11129 D22 -1.06294 0.00004 0.00374 0.01017 0.01391 -1.04903 D23 1.02705 0.00004 0.00354 0.01048 0.01403 1.04108 D24 3.11979 0.00002 0.00370 0.00988 0.01358 3.13337 D25 -3.13016 0.00016 0.00434 0.00902 0.01336 -3.11680 D26 -1.04016 0.00016 0.00415 0.00933 0.01348 -1.02669 D27 1.05258 0.00014 0.00430 0.00873 0.01303 1.06561 D28 0.28198 0.00006 0.00390 -0.00837 -0.00447 0.27751 D29 2.46512 -0.00004 0.00379 -0.00901 -0.00522 2.45989 D30 -1.80481 -0.00006 0.00319 -0.00783 -0.00463 -1.80944 D31 1.05514 -0.00004 0.00107 0.00132 0.00239 1.05753 D32 -1.06413 -0.00001 0.00098 0.00222 0.00320 -1.06093 D33 3.13640 0.00001 0.00105 0.00204 0.00309 3.13949 D34 -3.13942 -0.00004 0.00087 0.00199 0.00286 -3.13656 D35 1.02449 -0.00001 0.00079 0.00288 0.00367 1.02816 D36 -1.05816 0.00001 0.00086 0.00271 0.00357 -1.05460 D37 -1.03445 0.00001 0.00136 0.00125 0.00261 -1.03185 D38 3.12946 0.00004 0.00128 0.00214 0.00342 3.13288 D39 1.04681 0.00005 0.00134 0.00197 0.00331 1.05012 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.027418 0.001800 NO RMS Displacement 0.006479 0.001200 NO Predicted change in Energy=-5.767178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546998 0.937378 0.019356 2 1 0 -1.475415 1.595554 -0.847417 3 1 0 -2.497367 0.403527 -0.002491 4 1 0 -1.472003 1.519262 0.938886 5 6 0 -0.528558 -0.901194 -1.278003 6 1 0 -0.552471 -0.238933 -2.144038 7 1 0 0.342300 -1.552665 -1.330189 8 1 0 -1.445999 -1.488140 -1.231565 9 6 0 0.921763 0.711396 -0.055569 10 1 0 0.919497 1.348943 0.833538 11 1 0 0.877634 1.321217 -0.961394 12 6 0 -0.474824 -0.954044 1.182949 13 1 0 -1.425025 -1.488198 1.190142 14 1 0 0.348905 -1.664217 1.127045 15 1 0 -0.390907 -0.340041 2.081148 16 7 0 -0.425737 -0.062929 -0.027588 17 8 0 1.978004 -0.162997 -0.130716 18 1 0 2.420836 -0.254629 0.724123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090695 0.000000 3 H 1.090263 1.783034 0.000000 4 H 1.090757 1.787935 1.783936 0.000000 5 C 2.469961 2.704754 2.684295 3.415157 0.000000 6 H 2.655760 2.428661 2.963375 3.666225 1.090494 7 H 3.404561 3.667211 3.695021 4.228136 1.088821 8 H 2.730959 3.107668 2.488855 3.708909 1.090119 9 C 2.480214 2.674925 3.433373 2.715088 2.489623 10 H 2.629806 2.936330 3.642487 2.399870 3.408605 11 H 2.643491 2.371728 3.626607 3.028379 2.648911 12 C 2.465964 3.409400 2.709048 2.677905 2.462106 13 H 2.696114 3.696445 2.480104 3.018303 2.690719 14 H 3.404368 4.225252 3.694954 3.672282 2.671405 15 H 2.686881 3.674123 3.054770 2.435270 3.408480 16 N 1.503344 2.127089 2.123643 2.128867 1.508906 17 O 3.695807 3.941099 4.512907 3.984544 2.853779 18 H 4.202533 4.590608 5.014963 4.283340 3.622910 6 7 8 9 10 6 H 0.000000 7 H 1.785737 0.000000 8 H 1.786481 1.792179 0.000000 9 C 2.727306 2.662031 3.439073 0.000000 10 H 3.681576 3.665270 4.231934 1.094067 0.000000 11 H 2.424442 2.946488 3.655783 1.092863 1.795635 12 C 3.403858 2.709594 2.656749 2.501614 2.714768 13 H 3.665892 3.078906 2.421798 3.449264 3.697745 14 H 3.680203 2.459773 2.969129 2.714826 3.080723 15 H 4.229482 3.693950 3.661341 2.719224 2.475148 16 N 2.127533 2.122725 2.126433 1.554387 2.131802 17 O 3.234584 2.458747 3.832971 1.373265 2.082351 18 H 4.131240 3.197718 4.505405 1.946366 2.199417 11 12 13 14 15 11 H 0.000000 12 C 3.406488 0.000000 13 H 4.221867 1.090070 0.000000 14 H 3.681569 1.089037 1.783758 0.000000 15 H 3.691347 1.091239 1.783691 1.791948 0.000000 16 N 2.118167 1.503959 2.124343 2.120701 2.127151 17 O 2.025767 2.892721 3.883481 2.547467 3.245832 18 H 2.775920 3.014059 4.065650 2.538145 3.123253 16 17 18 16 N 0.000000 17 O 2.408033 0.000000 18 H 2.950389 0.967081 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570865 -0.581829 -0.733220 2 1 0 -1.535045 -1.668495 -0.646684 3 1 0 -2.493184 -0.208236 -0.287765 4 1 0 -1.522629 -0.287716 -1.782467 5 6 0 -0.464824 -0.358727 1.463962 6 1 0 -0.524583 -1.444148 1.550366 7 1 0 0.437602 0.005503 1.952323 8 1 0 -1.351385 0.099925 1.902151 9 6 0 0.905921 -0.575334 -0.603008 10 1 0 0.874100 -0.338211 -1.670595 11 1 0 0.828500 -1.654706 -0.450321 12 6 0 -0.401383 1.506958 -0.141392 13 1 0 -1.323434 1.902371 0.284897 14 1 0 0.456922 1.909235 0.394787 15 1 0 -0.345917 1.763460 -1.200605 16 7 0 -0.400762 0.009866 0.002171 17 8 0 2.004660 -0.086242 0.059877 18 1 0 2.454016 0.595486 -0.458361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529578 2.6802688 2.6735429 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 284.9021858037 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004713 -0.001783 -0.001168 Ang= 0.59 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) = -289.394705488 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000178530 0.000035787 0.000002484 2 1 -0.000001544 0.000003260 0.000003081 3 1 0.000038896 0.000008211 0.000014172 4 1 -0.000004076 0.000029891 0.000008763 5 6 -0.000091627 -0.000203268 -0.000112548 6 1 0.000014363 0.000018542 -0.000024318 7 1 0.000015051 0.000115037 0.000046123 8 1 -0.000023515 0.000072378 0.000014906 9 6 -0.000604969 -0.000270907 0.000068927 10 1 0.000014184 0.000122299 -0.000027918 11 1 0.000121168 -0.000045239 0.000018575 12 6 0.000025816 -0.000044334 0.000140070 13 1 0.000016744 -0.000008133 0.000005002 14 1 -0.000067088 -0.000021449 -0.000045980 15 1 -0.000044306 0.000008944 0.000019334 16 7 0.000542639 0.000168291 -0.000114942 17 8 0.000233481 0.000050972 0.000317600 18 1 -0.000006688 -0.000040280 -0.000333330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604969 RMS 0.000151357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302653 RMS 0.000076217 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= -5.18D-06 DEPred=-5.77D-06 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.8601D+00 1.3000D-01 Trust test= 8.98D-01 RLast= 4.33D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00263 0.00294 0.00475 0.00519 Eigenvalues --- 0.04498 0.04893 0.05269 0.05766 0.05797 Eigenvalues --- 0.05828 0.05848 0.05874 0.05882 0.06665 Eigenvalues --- 0.06923 0.11036 0.13709 0.14507 0.14552 Eigenvalues --- 0.15488 0.15834 0.15957 0.15994 0.16001 Eigenvalues --- 0.16003 0.16042 0.16144 0.16639 0.17392 Eigenvalues --- 0.24027 0.30048 0.31140 0.31973 0.33813 Eigenvalues --- 0.34104 0.34116 0.34750 0.34757 0.34769 Eigenvalues --- 0.34780 0.34831 0.34838 0.34888 0.35108 Eigenvalues --- 0.36456 0.49849 0.63171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.02534614D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90881 0.08906 0.00212 Iteration 1 RMS(Cart)= 0.00108214 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 0.00000 0.00000 0.00002 0.00001 2.06113 R2 2.06030 -0.00004 0.00000 -0.00009 -0.00010 2.06020 R3 2.06123 0.00002 0.00001 0.00005 0.00005 2.06128 R4 2.84091 0.00016 0.00000 0.00044 0.00045 2.84136 R5 2.06073 0.00003 0.00001 0.00004 0.00005 2.06078 R6 2.05757 -0.00006 -0.00001 -0.00014 -0.00014 2.05743 R7 2.06003 -0.00002 -0.00001 -0.00002 -0.00003 2.06000 R8 2.85142 0.00007 -0.00001 0.00024 0.00023 2.85165 R9 2.06749 0.00005 -0.00001 0.00013 0.00012 2.06761 R10 2.06521 -0.00005 -0.00001 -0.00008 -0.00009 2.06512 R11 2.93737 -0.00030 0.00025 -0.00204 -0.00179 2.93557 R12 2.59509 0.00017 -0.00017 0.00069 0.00052 2.59562 R13 2.05993 -0.00001 0.00001 -0.00009 -0.00008 2.05986 R14 2.05798 -0.00003 -0.00001 -0.00005 -0.00006 2.05793 R15 2.06214 0.00002 0.00000 0.00004 0.00004 2.06218 R16 2.84207 0.00014 -0.00007 0.00067 0.00060 2.84267 R17 1.82752 -0.00029 -0.00006 -0.00029 -0.00034 1.82717 A1 1.91427 0.00001 0.00001 -0.00002 -0.00001 1.91427 A2 1.92145 -0.00002 0.00000 -0.00009 -0.00009 1.92136 A3 1.90473 0.00000 0.00000 0.00009 0.00009 1.90482 A4 1.91563 0.00000 0.00000 -0.00002 -0.00003 1.91560 A5 1.90044 -0.00002 -0.00003 -0.00003 -0.00006 1.90039 A6 1.90711 0.00003 0.00002 0.00008 0.00010 1.90721 A7 1.92074 0.00002 0.00001 -0.00005 -0.00005 1.92069 A8 1.92023 0.00001 -0.00001 0.00009 0.00009 1.92031 A9 1.89888 0.00001 0.00000 0.00001 0.00001 1.89889 A10 1.93159 0.00011 0.00005 0.00066 0.00071 1.93230 A11 1.89401 -0.00012 -0.00006 -0.00053 -0.00059 1.89341 A12 1.89776 -0.00004 0.00001 -0.00020 -0.00018 1.89757 A13 1.92659 -0.00003 0.00009 -0.00069 -0.00060 1.92598 A14 1.84821 0.00002 -0.00007 0.00102 0.00095 1.84916 A15 2.00105 -0.00003 0.00000 0.00026 0.00026 2.00131 A16 1.83163 0.00002 -0.00007 0.00049 0.00041 1.83204 A17 1.91877 -0.00016 -0.00006 -0.00104 -0.00110 1.91767 A18 1.92898 0.00020 0.00011 0.00006 0.00017 1.92915 A19 1.91784 -0.00002 -0.00006 0.00003 -0.00003 1.91782 A20 1.91486 -0.00002 -0.00003 -0.00003 -0.00006 1.91480 A21 1.90086 0.00000 0.00005 -0.00028 -0.00023 1.90063 A22 1.92944 0.00004 0.00001 0.00049 0.00050 1.92994 A23 1.89693 -0.00002 -0.00001 -0.00030 -0.00031 1.89661 A24 1.90352 0.00002 0.00004 0.00008 0.00012 1.90364 A25 1.92272 -0.00001 0.00003 -0.00028 -0.00025 1.92248 A26 1.89196 0.00001 -0.00005 0.00040 0.00035 1.89231 A27 1.92279 -0.00003 0.00000 -0.00021 -0.00021 1.92258 A28 1.89748 0.00000 -0.00003 0.00022 0.00019 1.89767 A29 1.91306 0.00001 0.00005 -0.00026 -0.00021 1.91285 A30 1.91553 0.00003 0.00000 0.00015 0.00014 1.91567 A31 1.94352 0.00029 0.00025 0.00081 0.00106 1.94459 D1 -1.06224 0.00000 0.00005 0.00127 0.00132 -1.06092 D2 1.01199 0.00000 -0.00001 0.00162 0.00161 1.01361 D3 3.10825 0.00002 -0.00004 0.00192 0.00188 3.11013 D4 1.02689 0.00000 0.00005 0.00128 0.00133 1.02822 D5 3.10112 0.00000 -0.00001 0.00163 0.00162 3.10275 D6 -1.08581 0.00002 -0.00004 0.00193 0.00189 -1.08392 D7 3.11908 0.00000 0.00004 0.00128 0.00132 3.12039 D8 -1.08988 0.00000 -0.00002 0.00163 0.00161 -1.08826 D9 1.00638 0.00002 -0.00005 0.00193 0.00188 1.00826 D10 0.96402 0.00003 0.00015 0.00068 0.00083 0.96485 D11 -1.10684 0.00002 0.00022 0.00022 0.00044 -1.10640 D12 3.08252 -0.00001 0.00021 0.00007 0.00027 3.08280 D13 3.05374 0.00000 0.00012 0.00031 0.00043 3.05418 D14 0.98289 -0.00001 0.00019 -0.00015 0.00004 0.98293 D15 -1.11094 -0.00005 0.00018 -0.00030 -0.00013 -1.11106 D16 -1.12728 0.00003 0.00015 0.00068 0.00083 -1.12645 D17 3.08505 0.00002 0.00022 0.00022 0.00044 3.08549 D18 0.99122 -0.00001 0.00021 0.00006 0.00027 0.99150 D19 0.98950 -0.00005 -0.00119 -0.00096 -0.00216 0.98734 D20 3.07961 -0.00006 -0.00121 -0.00093 -0.00214 3.07747 D21 -1.11129 -0.00003 -0.00116 -0.00103 -0.00220 -1.11348 D22 -1.04903 -0.00003 -0.00123 -0.00086 -0.00209 -1.05112 D23 1.04108 -0.00004 -0.00124 -0.00083 -0.00207 1.03901 D24 3.13337 -0.00002 -0.00120 -0.00093 -0.00213 3.13125 D25 -3.11680 0.00005 -0.00117 0.00006 -0.00111 -3.11790 D26 -1.02669 0.00004 -0.00118 0.00009 -0.00109 -1.02778 D27 1.06561 0.00006 -0.00114 -0.00001 -0.00115 1.06446 D28 0.27751 0.00009 0.00045 -0.00244 -0.00199 0.27552 D29 2.45989 -0.00010 0.00052 -0.00401 -0.00349 2.45640 D30 -1.80944 -0.00006 0.00046 -0.00399 -0.00353 -1.81297 D31 1.05753 -0.00001 -0.00021 0.00009 -0.00012 1.05741 D32 -1.06093 0.00002 -0.00028 0.00074 0.00046 -1.06047 D33 3.13949 0.00000 -0.00027 0.00054 0.00027 3.13977 D34 -3.13656 -0.00005 -0.00025 -0.00022 -0.00047 -3.13703 D35 1.02816 -0.00001 -0.00033 0.00044 0.00011 1.02827 D36 -1.05460 -0.00004 -0.00032 0.00024 -0.00008 -1.05468 D37 -1.03185 0.00000 -0.00022 0.00025 0.00002 -1.03182 D38 3.13288 0.00003 -0.00030 0.00090 0.00060 3.13348 D39 1.05012 0.00001 -0.00029 0.00070 0.00041 1.05053 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.003521 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-1.311492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547122 0.937445 0.019592 2 1 0 -1.476689 1.594872 -0.847852 3 1 0 -2.497310 0.403318 -0.000741 4 1 0 -1.471384 1.520287 0.938488 5 6 0 -0.528679 -0.900910 -1.278227 6 1 0 -0.552083 -0.238518 -2.144208 7 1 0 0.342151 -1.552321 -1.330038 8 1 0 -1.446513 -1.487212 -1.231795 9 6 0 0.921309 0.710851 -0.055344 10 1 0 0.919092 1.350240 0.832517 11 1 0 0.878622 1.319405 -0.962033 12 6 0 -0.474923 -0.954503 1.182883 13 1 0 -1.425165 -1.488507 1.189430 14 1 0 0.348674 -1.664746 1.126482 15 1 0 -0.391383 -0.340885 2.081406 16 7 0 -0.425492 -0.062795 -0.027596 17 8 0 1.977833 -0.163736 -0.129287 18 1 0 2.422699 -0.252996 0.724540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090702 0.000000 3 H 1.090212 1.782993 0.000000 4 H 1.090784 1.787904 1.783898 0.000000 5 C 2.470043 2.704233 2.684863 3.415365 0.000000 6 H 2.656130 2.428324 2.964847 3.666269 1.090520 7 H 3.404378 3.666812 3.695145 4.228007 1.088746 8 H 2.730395 3.106053 2.488730 3.708881 1.090103 9 C 2.479941 2.675810 3.432858 2.714382 2.489113 10 H 2.629345 2.936537 3.641810 2.398858 3.408659 11 H 2.644563 2.374112 3.627700 3.029003 2.647692 12 C 2.466237 3.409800 2.708264 2.679039 2.462281 13 H 2.696041 3.695997 2.478912 3.019594 2.690407 14 H 3.404503 4.225524 3.694204 3.673199 2.671295 15 H 2.687180 3.674997 3.053540 2.436519 3.408756 16 N 1.503582 2.127368 2.123773 2.129168 1.509027 17 O 3.695953 3.942431 4.512758 3.984116 2.854136 18 H 4.203995 4.592631 5.016300 4.284179 3.625121 6 7 8 9 10 6 H 0.000000 7 H 1.785667 0.000000 8 H 1.786545 1.792543 0.000000 9 C 2.726818 2.661243 3.438328 0.000000 10 H 3.680951 3.665292 4.231856 1.094130 0.000000 11 H 2.423134 2.944493 3.654603 1.092814 1.795271 12 C 3.404134 2.709201 2.656772 2.501215 2.716224 13 H 3.665773 3.078181 2.421319 3.448562 3.698839 14 H 3.680068 2.459099 2.969121 2.714422 3.082520 15 H 4.229908 3.693725 3.661239 2.719377 2.477291 16 N 2.127663 2.122339 2.126392 1.553439 2.131752 17 O 3.235116 2.458745 3.833179 1.373541 2.082816 18 H 4.132705 3.199721 4.507919 1.947150 2.200649 11 12 13 14 15 11 H 0.000000 12 C 3.406377 0.000000 13 H 4.221444 1.090029 0.000000 14 H 3.680746 1.089008 1.783684 0.000000 15 H 3.692153 1.091261 1.783638 1.792254 0.000000 16 N 2.117631 1.504276 2.124418 2.120725 2.127531 17 O 2.025200 2.891905 3.882580 2.546399 3.245263 18 H 2.775094 3.016356 4.068005 2.540901 3.125359 16 17 18 16 N 0.000000 17 O 2.407593 0.000000 18 H 2.951962 0.966899 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571195 -0.576273 -0.737295 2 1 0 -1.537147 -1.663461 -0.656719 3 1 0 -2.493139 -0.203698 -0.290339 4 1 0 -1.521981 -0.276564 -1.784942 5 6 0 -0.465268 -0.368493 1.461537 6 1 0 -0.525181 -1.454479 1.540781 7 1 0 0.437294 -0.007717 1.952037 8 1 0 -1.352026 0.087437 1.902119 9 6 0 0.905281 -0.571691 -0.606310 10 1 0 0.873668 -0.329823 -1.672903 11 1 0 0.828700 -1.651837 -0.459127 12 6 0 -0.400478 1.508076 -0.131296 13 1 0 -1.322391 1.900701 0.297756 14 1 0 0.457878 1.906052 0.407941 15 1 0 -0.345101 1.771881 -1.188741 16 7 0 -0.400454 0.009728 0.002115 17 8 0 2.004538 -0.086521 0.059165 18 1 0 2.456264 0.595866 -0.455797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531819 2.6803213 2.6736223 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 284.9044079614 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003274 0.000036 0.000201 Ang= -0.38 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) = -289.394707035 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000089849 0.000052366 0.000010792 2 1 0.000021927 -0.000005237 0.000004490 3 1 0.000022796 -0.000017120 0.000004811 4 1 0.000006017 0.000002499 0.000004225 5 6 -0.000063922 -0.000113344 -0.000060451 6 1 0.000006365 0.000013925 -0.000004417 7 1 0.000013520 0.000029477 0.000007977 8 1 0.000003714 0.000035754 -0.000000422 9 6 -0.000228565 -0.000118844 -0.000018288 10 1 0.000006132 0.000021765 -0.000007184 11 1 0.000026394 0.000022629 -0.000006596 12 6 0.000009324 0.000008916 0.000039160 13 1 -0.000007745 -0.000014710 0.000004723 14 1 -0.000042937 -0.000006138 -0.000005831 15 1 -0.000010770 0.000004481 -0.000010965 16 7 0.000260023 0.000062610 0.000023639 17 8 0.000091402 0.000032974 0.000149232 18 1 -0.000023824 -0.000012003 -0.000134896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260023 RMS 0.000065405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137814 RMS 0.000030474 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= -1.55D-06 DEPred=-1.31D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.81D-03 DXNew= 2.8601D+00 2.9443D-02 Trust test= 1.18D+00 RLast= 9.81D-03 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00278 0.00293 0.00464 0.00535 Eigenvalues --- 0.04364 0.04864 0.05204 0.05677 0.05796 Eigenvalues --- 0.05804 0.05847 0.05863 0.05884 0.06451 Eigenvalues --- 0.07051 0.10250 0.13598 0.14508 0.14603 Eigenvalues --- 0.15402 0.15758 0.15915 0.15996 0.16000 Eigenvalues --- 0.16003 0.16088 0.16142 0.16649 0.17733 Eigenvalues --- 0.20485 0.30088 0.31219 0.31916 0.33717 Eigenvalues --- 0.34108 0.34294 0.34753 0.34758 0.34768 Eigenvalues --- 0.34785 0.34831 0.34843 0.34962 0.35142 Eigenvalues --- 0.36224 0.49934 0.61139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.00428693D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38417 -0.35186 -0.03786 0.00555 Iteration 1 RMS(Cart)= 0.00063733 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06113 -0.00001 0.00001 -0.00002 -0.00002 2.06111 R2 2.06020 -0.00001 -0.00004 -0.00002 -0.00006 2.06015 R3 2.06128 0.00001 0.00002 0.00000 0.00002 2.06131 R4 2.84136 0.00005 0.00018 0.00013 0.00031 2.84166 R5 2.06078 0.00001 0.00002 0.00002 0.00004 2.06082 R6 2.05743 -0.00001 -0.00005 0.00001 -0.00004 2.05739 R7 2.06000 -0.00002 -0.00001 -0.00008 -0.00009 2.05991 R8 2.85165 0.00007 0.00009 0.00025 0.00034 2.85199 R9 2.06761 0.00001 0.00005 -0.00001 0.00004 2.06765 R10 2.06512 0.00002 -0.00003 0.00010 0.00007 2.06519 R11 2.93557 -0.00014 -0.00075 -0.00054 -0.00130 2.93428 R12 2.59562 0.00004 0.00025 -0.00003 0.00022 2.59584 R13 2.05986 0.00001 -0.00003 0.00006 0.00003 2.05988 R14 2.05793 -0.00003 -0.00002 -0.00006 -0.00008 2.05785 R15 2.06218 -0.00001 0.00002 -0.00005 -0.00003 2.06215 R16 2.84267 0.00003 0.00025 0.00002 0.00027 2.84294 R17 1.82717 -0.00013 -0.00011 -0.00014 -0.00025 1.82692 A1 1.91427 0.00003 0.00000 0.00024 0.00023 1.91450 A2 1.92136 0.00001 -0.00004 0.00007 0.00003 1.92139 A3 1.90482 -0.00002 0.00003 -0.00017 -0.00014 1.90468 A4 1.91560 0.00002 -0.00001 0.00013 0.00012 1.91572 A5 1.90039 -0.00003 -0.00001 -0.00025 -0.00026 1.90013 A6 1.90721 0.00000 0.00003 -0.00003 0.00000 1.90721 A7 1.92069 0.00001 -0.00002 -0.00006 -0.00008 1.92061 A8 1.92031 0.00001 0.00004 0.00000 0.00004 1.92035 A9 1.89889 -0.00001 0.00000 -0.00018 -0.00017 1.89871 A10 1.93230 0.00003 0.00027 0.00022 0.00049 1.93278 A11 1.89341 -0.00003 -0.00022 -0.00001 -0.00023 1.89318 A12 1.89757 -0.00001 -0.00007 0.00002 -0.00006 1.89751 A13 1.92598 -0.00001 -0.00026 -0.00013 -0.00039 1.92559 A14 1.84916 -0.00001 0.00039 -0.00009 0.00030 1.84946 A15 2.00131 -0.00002 0.00012 -0.00031 -0.00019 2.00112 A16 1.83204 0.00001 0.00017 0.00030 0.00047 1.83252 A17 1.91767 -0.00004 -0.00042 0.00008 -0.00034 1.91733 A18 1.92915 0.00009 0.00005 0.00020 0.00025 1.92940 A19 1.91782 -0.00002 0.00000 -0.00015 -0.00015 1.91767 A20 1.91480 0.00000 -0.00002 0.00002 0.00000 1.91480 A21 1.90063 0.00001 -0.00011 0.00004 -0.00007 1.90056 A22 1.92994 0.00001 0.00019 0.00011 0.00030 1.93025 A23 1.89661 0.00002 -0.00010 0.00012 0.00001 1.89662 A24 1.90364 -0.00001 0.00004 -0.00014 -0.00010 1.90354 A25 1.92248 0.00001 -0.00011 -0.00006 -0.00016 1.92231 A26 1.89231 -0.00002 0.00015 -0.00026 -0.00011 1.89219 A27 1.92258 -0.00002 -0.00008 -0.00031 -0.00039 1.92219 A28 1.89767 0.00000 0.00008 0.00019 0.00027 1.89794 A29 1.91285 0.00000 -0.00009 0.00011 0.00001 1.91286 A30 1.91567 0.00003 0.00006 0.00033 0.00039 1.91607 A31 1.94459 0.00008 0.00036 0.00011 0.00047 1.94506 D1 -1.06092 0.00000 0.00045 -0.00080 -0.00035 -1.06127 D2 1.01361 -0.00001 0.00057 -0.00076 -0.00019 1.01342 D3 3.11013 0.00001 0.00069 -0.00070 -0.00001 3.11012 D4 1.02822 0.00000 0.00045 -0.00076 -0.00031 1.02791 D5 3.10275 -0.00001 0.00058 -0.00072 -0.00014 3.10261 D6 -1.08392 0.00001 0.00070 -0.00066 0.00004 -1.08388 D7 3.12039 0.00000 0.00045 -0.00076 -0.00031 3.12009 D8 -1.08826 -0.00001 0.00058 -0.00072 -0.00014 -1.08841 D9 1.00826 0.00001 0.00069 -0.00066 0.00003 1.00829 D10 0.96485 0.00001 0.00019 0.00100 0.00119 0.96604 D11 -1.10640 0.00002 0.00002 0.00124 0.00126 -1.10514 D12 3.08280 -0.00002 -0.00004 0.00066 0.00061 3.08341 D13 3.05418 0.00000 0.00004 0.00082 0.00086 3.05503 D14 0.98293 0.00001 -0.00013 0.00106 0.00093 0.98386 D15 -1.11106 -0.00003 -0.00020 0.00048 0.00028 -1.11078 D16 -1.12645 0.00001 0.00018 0.00110 0.00128 -1.12517 D17 3.08549 0.00003 0.00002 0.00133 0.00135 3.08684 D18 0.99150 -0.00001 -0.00005 0.00075 0.00070 0.99220 D19 0.98734 -0.00002 -0.00030 0.00052 0.00023 0.98757 D20 3.07747 -0.00002 -0.00029 0.00041 0.00012 3.07759 D21 -1.11348 0.00000 -0.00032 0.00086 0.00053 -1.11295 D22 -1.05112 0.00000 -0.00024 0.00057 0.00032 -1.05079 D23 1.03901 0.00000 -0.00024 0.00046 0.00022 1.03923 D24 3.13125 0.00002 -0.00027 0.00090 0.00063 3.13188 D25 -3.11790 0.00000 0.00013 0.00020 0.00033 -3.11757 D26 -1.02778 0.00000 0.00014 0.00009 0.00022 -1.02755 D27 1.06446 0.00002 0.00010 0.00054 0.00064 1.06510 D28 0.27552 0.00003 -0.00079 0.00067 -0.00013 0.27540 D29 2.45640 -0.00004 -0.00140 0.00032 -0.00108 2.45533 D30 -1.81297 0.00000 -0.00142 0.00086 -0.00056 -1.81353 D31 1.05741 0.00000 0.00006 -0.00117 -0.00110 1.05631 D32 -1.06047 0.00001 0.00031 -0.00097 -0.00066 -1.06113 D33 3.13977 -0.00001 0.00023 -0.00147 -0.00124 3.13853 D34 -3.13703 -0.00001 -0.00006 -0.00125 -0.00131 -3.13834 D35 1.02827 0.00000 0.00018 -0.00105 -0.00087 1.02740 D36 -1.05468 -0.00002 0.00011 -0.00156 -0.00145 -1.05613 D37 -1.03182 0.00001 0.00013 -0.00113 -0.00100 -1.03282 D38 3.13348 0.00001 0.00038 -0.00094 -0.00056 3.13293 D39 1.05053 -0.00001 0.00030 -0.00144 -0.00113 1.04940 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002157 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-3.146165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547070 0.937299 0.019621 2 1 0 -1.476508 1.594776 -0.847765 3 1 0 -2.497003 0.402787 -0.000875 4 1 0 -1.471526 1.520065 0.938594 5 6 0 -0.528534 -0.901126 -1.278294 6 1 0 -0.550941 -0.238649 -2.144263 7 1 0 0.341977 -1.552972 -1.329597 8 1 0 -1.446932 -1.486484 -1.232199 9 6 0 0.920836 0.710824 -0.055284 10 1 0 0.918824 1.350164 0.832638 11 1 0 0.878308 1.319830 -0.961719 12 6 0 -0.475068 -0.954532 1.183103 13 1 0 -1.425830 -1.487635 1.189885 14 1 0 0.347698 -1.665650 1.126425 15 1 0 -0.390815 -0.340843 2.081492 16 7 0 -0.425152 -0.062860 -0.027561 17 8 0 1.977898 -0.163262 -0.129649 18 1 0 2.423474 -0.252443 0.723665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090694 0.000000 3 H 1.090182 1.783107 0.000000 4 H 1.090796 1.787928 1.783961 0.000000 5 C 2.470183 2.704355 2.684559 3.415551 0.000000 6 H 2.656599 2.428791 2.965250 3.666682 1.090541 7 H 3.404459 3.667065 3.694632 4.228125 1.088726 8 H 2.729799 3.105290 2.487599 3.708407 1.090057 9 C 2.479408 2.675192 3.432123 2.714049 2.488937 10 H 2.629086 2.936189 3.641448 2.398722 3.408693 11 H 2.644204 2.373550 3.627246 3.028697 2.648030 12 C 2.466152 3.409733 2.707829 2.678870 2.462557 13 H 2.695278 3.695381 2.477703 3.018525 2.690918 14 H 3.404483 4.225580 3.693448 3.673368 2.671133 15 H 2.687357 3.675037 3.053730 2.436622 3.408965 16 N 1.503743 2.127402 2.123701 2.129320 1.509208 17 O 3.695797 3.941993 4.512398 3.984126 2.854125 18 H 4.204329 4.592545 5.016511 4.284741 3.625325 6 7 8 9 10 6 H 0.000000 7 H 1.785618 0.000000 8 H 1.786548 1.792792 0.000000 9 C 2.726071 2.661526 3.437967 0.000000 10 H 3.680554 3.665544 4.231658 1.094151 0.000000 11 H 2.422812 2.945501 3.654490 1.092850 1.795071 12 C 3.404352 2.709124 2.657288 2.501112 2.716134 13 H 3.666325 3.078506 2.422176 3.448261 3.698396 14 H 3.679849 2.458612 2.969159 2.715245 3.083445 15 H 4.230022 3.693476 3.661751 2.718868 2.476751 16 N 2.127710 2.122314 2.126474 1.552752 2.131397 17 O 3.234097 2.459148 3.833536 1.373658 2.082808 18 H 4.131870 3.199983 4.508693 1.947451 2.200953 11 12 13 14 15 11 H 0.000000 12 C 3.406554 0.000000 13 H 4.221410 1.090043 0.000000 14 H 3.681709 1.088965 1.783568 0.000000 15 H 3.691834 1.091244 1.783634 1.792391 0.000000 16 N 2.117425 1.504420 2.124503 2.120829 2.127571 17 O 2.025092 2.892485 3.883361 2.548028 3.245224 18 H 2.774905 3.017541 4.069422 2.543269 3.125976 16 17 18 16 N 0.000000 17 O 2.407312 0.000000 18 H 2.952110 0.966766 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570920 -0.570309 -0.742191 2 1 0 -1.536322 -1.658137 -0.671150 3 1 0 -2.492734 -0.201872 -0.291626 4 1 0 -1.522014 -0.261369 -1.787179 5 6 0 -0.464971 -0.381253 1.458477 6 1 0 -0.523472 -1.467992 1.528169 7 1 0 0.437155 -0.023725 1.952102 8 1 0 -1.352518 0.069631 1.902536 9 6 0 0.905024 -0.565939 -0.611260 10 1 0 0.873522 -0.314748 -1.675721 11 1 0 0.829000 -1.647464 -0.473986 12 6 0 -0.401214 1.509222 -0.118300 13 1 0 -1.323842 1.897349 0.313335 14 1 0 0.456202 1.903223 0.425249 15 1 0 -0.345235 1.782059 -1.173402 16 7 0 -0.400121 0.009637 0.002211 17 8 0 2.004604 -0.086811 0.058288 18 1 0 2.456767 0.599739 -0.450470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528100 2.6803658 2.6737805 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 284.9059789802 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_N(CH3)3(CH2OH)+_OPT_631G_DP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004340 -0.000023 -0.000154 Ang= -0.50 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) = -289.394707215 A.U. after 8 cycles NFock= 8 Conv=0.83D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031779 0.000021235 -0.000003653 2 1 0.000002671 -0.000001831 0.000002438 3 1 -0.000000269 0.000000200 0.000001071 4 1 0.000005132 -0.000005921 -0.000002384 5 6 -0.000008696 -0.000008326 -0.000013143 6 1 -0.000001089 0.000003628 0.000003576 7 1 0.000000606 0.000000146 -0.000001910 8 1 0.000001867 0.000000230 0.000004919 9 6 0.000021049 -0.000020190 0.000003794 10 1 -0.000006193 0.000006182 -0.000002069 11 1 -0.000011485 0.000001494 -0.000003700 12 6 0.000001515 0.000020359 -0.000029083 13 1 -0.000002316 -0.000003288 -0.000002710 14 1 0.000001187 -0.000002464 0.000011598 15 1 0.000003287 -0.000003473 -0.000002698 16 7 0.000026025 -0.000009803 0.000035195 17 8 0.000002722 -0.000000008 0.000004253 18 1 -0.000004235 0.000001831 -0.000005496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035195 RMS 0.000011036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027045 RMS 0.000005672 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= -1.80D-07 DEPred=-3.15D-07 R= 5.72D-01 Trust test= 5.72D-01 RLast= 5.18D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00228 0.00280 0.00303 0.00483 0.00527 Eigenvalues --- 0.04240 0.04893 0.05155 0.05659 0.05793 Eigenvalues --- 0.05801 0.05849 0.05869 0.05886 0.06318 Eigenvalues --- 0.07032 0.10619 0.13668 0.14489 0.14616 Eigenvalues --- 0.15381 0.15646 0.15917 0.15997 0.16003 Eigenvalues --- 0.16010 0.16134 0.16226 0.16826 0.17453 Eigenvalues --- 0.19890 0.30149 0.31092 0.31896 0.33739 Eigenvalues --- 0.34112 0.34268 0.34751 0.34758 0.34772 Eigenvalues --- 0.34795 0.34832 0.34842 0.34943 0.35144 Eigenvalues --- 0.36215 0.50270 0.60937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.73529173D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93136 0.10525 -0.04474 0.00341 0.00472 Iteration 1 RMS(Cart)= 0.00025032 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 0.00000 0.00000 -0.00001 -0.00001 2.06111 R2 2.06015 0.00000 0.00000 0.00000 0.00000 2.06014 R3 2.06131 -0.00001 0.00000 -0.00001 -0.00001 2.06129 R4 2.84166 0.00003 0.00000 0.00009 0.00009 2.84175 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05739 0.00000 0.00000 0.00001 0.00000 2.05740 R7 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 R8 2.85199 0.00001 -0.00002 0.00005 0.00003 2.85202 R9 2.06765 0.00000 0.00000 0.00001 0.00001 2.06766 R10 2.06519 0.00000 -0.00001 0.00002 0.00001 2.06519 R11 2.93428 0.00000 0.00006 -0.00008 -0.00002 2.93426 R12 2.59584 0.00000 -0.00002 0.00000 -0.00002 2.59582 R13 2.05988 0.00000 0.00000 0.00001 0.00001 2.05989 R14 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R15 2.06215 0.00000 0.00000 -0.00002 -0.00001 2.06214 R16 2.84294 -0.00003 -0.00001 -0.00007 -0.00008 2.84286 R17 1.82692 -0.00001 0.00000 -0.00002 -0.00002 1.82690 A1 1.91450 0.00000 -0.00001 0.00004 0.00003 1.91453 A2 1.92139 0.00000 -0.00001 0.00002 0.00001 1.92140 A3 1.90468 0.00000 0.00001 -0.00003 -0.00002 1.90466 A4 1.91572 0.00000 -0.00001 0.00003 0.00002 1.91574 A5 1.90013 0.00000 0.00001 0.00000 0.00002 1.90014 A6 1.90721 -0.00001 0.00001 -0.00007 -0.00006 1.90715 A7 1.92061 0.00000 0.00000 0.00001 0.00001 1.92062 A8 1.92035 0.00001 0.00000 0.00003 0.00003 1.92038 A9 1.89871 -0.00001 0.00001 -0.00006 -0.00005 1.89866 A10 1.93278 0.00000 0.00000 0.00002 0.00002 1.93281 A11 1.89318 0.00000 -0.00002 0.00003 0.00001 1.89319 A12 1.89751 0.00000 0.00000 -0.00002 -0.00002 1.89750 A13 1.92559 0.00000 0.00001 -0.00005 -0.00004 1.92555 A14 1.84946 0.00000 0.00000 -0.00002 -0.00001 1.84945 A15 2.00112 0.00000 0.00004 0.00005 0.00009 2.00121 A16 1.83252 -0.00001 -0.00004 -0.00007 -0.00010 1.83241 A17 1.91733 0.00001 -0.00004 0.00004 0.00001 1.91734 A18 1.92940 0.00001 0.00002 0.00003 0.00004 1.92944 A19 1.91767 0.00000 0.00000 -0.00003 -0.00003 1.91764 A20 1.91480 0.00000 -0.00001 0.00002 0.00001 1.91481 A21 1.90056 0.00000 0.00000 -0.00003 -0.00003 1.90053 A22 1.93025 -0.00001 0.00000 -0.00004 -0.00004 1.93020 A23 1.89662 0.00002 0.00000 0.00010 0.00010 1.89672 A24 1.90354 0.00000 0.00002 -0.00002 -0.00001 1.90353 A25 1.92231 0.00000 0.00000 -0.00006 -0.00005 1.92226 A26 1.89219 0.00000 0.00001 0.00000 0.00001 1.89221 A27 1.92219 0.00000 0.00002 -0.00004 -0.00002 1.92217 A28 1.89794 0.00000 -0.00002 0.00002 0.00000 1.89794 A29 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A30 1.91607 0.00000 -0.00002 0.00008 0.00006 1.91613 A31 1.94506 0.00000 0.00006 -0.00009 -0.00003 1.94502 D1 -1.06127 0.00000 0.00005 -0.00021 -0.00017 -1.06144 D2 1.01342 0.00000 0.00003 -0.00022 -0.00019 1.01324 D3 3.11012 0.00000 0.00003 -0.00015 -0.00011 3.11001 D4 1.02791 0.00000 0.00005 -0.00018 -0.00013 1.02778 D5 3.10261 0.00000 0.00003 -0.00018 -0.00015 3.10246 D6 -1.08388 0.00000 0.00003 -0.00011 -0.00008 -1.08396 D7 3.12009 0.00000 0.00004 -0.00018 -0.00013 3.11995 D8 -1.08841 0.00000 0.00003 -0.00019 -0.00015 -1.08856 D9 1.00829 0.00000 0.00003 -0.00011 -0.00008 1.00821 D10 0.96604 0.00000 -0.00009 -0.00033 -0.00042 0.96562 D11 -1.10514 0.00000 -0.00010 -0.00030 -0.00041 -1.10554 D12 3.08341 0.00000 -0.00007 -0.00042 -0.00049 3.08292 D13 3.05503 0.00000 -0.00010 -0.00034 -0.00043 3.05460 D14 0.98386 0.00000 -0.00010 -0.00032 -0.00042 0.98344 D15 -1.11078 0.00000 -0.00007 -0.00043 -0.00050 -1.11128 D16 -1.12517 0.00000 -0.00010 -0.00031 -0.00041 -1.12558 D17 3.08684 0.00000 -0.00011 -0.00029 -0.00040 3.08644 D18 0.99220 0.00000 -0.00008 -0.00040 -0.00048 0.99172 D19 0.98757 0.00000 -0.00012 -0.00028 -0.00040 0.98717 D20 3.07759 -0.00001 -0.00012 -0.00034 -0.00046 3.07713 D21 -1.11295 -0.00001 -0.00014 -0.00028 -0.00042 -1.11337 D22 -1.05079 0.00000 -0.00012 -0.00018 -0.00030 -1.05110 D23 1.03923 0.00000 -0.00012 -0.00024 -0.00036 1.03887 D24 3.13188 0.00000 -0.00014 -0.00018 -0.00032 3.13156 D25 -3.11757 0.00000 -0.00007 -0.00021 -0.00027 -3.11785 D26 -1.02755 0.00000 -0.00006 -0.00027 -0.00033 -1.02788 D27 1.06510 0.00000 -0.00009 -0.00021 -0.00029 1.06481 D28 0.27540 0.00000 0.00007 0.00008 0.00015 0.27554 D29 2.45533 0.00001 0.00008 0.00009 0.00017 2.45549 D30 -1.81353 0.00000 0.00002 0.00004 0.00007 -1.81347 D31 1.05631 0.00000 0.00008 0.00017 0.00025 1.05656 D32 -1.06113 0.00000 0.00006 0.00028 0.00034 -1.06079 D33 3.13853 0.00000 0.00010 0.00020 0.00029 3.13882 D34 -3.13834 0.00000 0.00007 0.00019 0.00026 -3.13808 D35 1.02740 0.00000 0.00005 0.00029 0.00034 1.02775 D36 -1.05613 0.00000 0.00009 0.00021 0.00030 -1.05583 D37 -1.03282 0.00000 0.00008 0.00018 0.00026 -1.03256 D38 3.13293 0.00000 0.00006 0.00028 0.00035 3.13327 D39 1.04940 0.00000 0.00010 0.00021 0.00031 1.04970 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.376812D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5037 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5092 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5528 -DE/DX = 0.0 ! ! R12 R(9,17) 1.3737 -DE/DX = 0.0 ! ! R13 R(12,13) 1.09 -DE/DX = 0.0 ! ! R14 R(12,14) 1.089 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5044 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6927 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0876 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1301 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.763 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8693 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.2751 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0427 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.028 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.7882 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.7404 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.4715 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.7195 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3282 -DE/DX = 0.0 ! ! A14 A(10,9,16) 105.966 -DE/DX = 0.0 ! ! A15 A(10,9,17) 114.6557 -DE/DX = 0.0 ! ! A16 A(11,9,16) 104.9954 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.8551 -DE/DX = 0.0 ! ! A18 A(16,9,17) 110.5463 -DE/DX = 0.0 ! ! A19 A(13,12,14) 109.8745 -DE/DX = 0.0 ! ! A20 A(13,12,15) 109.71 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8939 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.5949 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.6686 -DE/DX = 0.0 ! ! A24 A(15,12,16) 109.0646 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1404 -DE/DX = 0.0 ! ! A26 A(1,16,9) 108.4147 -DE/DX = 0.0 ! ! A27 A(1,16,12) 110.1335 -DE/DX = 0.0 ! ! A28 A(5,16,9) 108.7438 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.599 -DE/DX = 0.0 ! ! A30 A(9,16,12) 109.7826 -DE/DX = 0.0 ! ! A31 A(9,17,18) 111.4435 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -60.8064 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 58.0648 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 178.1969 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 58.895 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 177.7662 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -62.1017 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 178.7677 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -62.361 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 57.771 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 55.3502 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -63.3196 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 176.6664 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 175.0406 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 56.3708 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -63.6432 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -64.4674 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 176.8628 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) 56.8488 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 56.5833 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 176.3327 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) -63.7673 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -60.2059 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 59.5434 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) 179.4434 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) -178.6238 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) -58.8744 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) 61.0256 -DE/DX = 0.0 ! ! D28 D(10,9,17,18) 15.7791 -DE/DX = 0.0 ! ! D29 D(11,9,17,18) 140.6799 -DE/DX = 0.0 ! ! D30 D(16,9,17,18) -103.9079 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 60.5221 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -60.7982 -DE/DX = 0.0 ! ! D33 D(13,12,16,9) 179.8243 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -179.8138 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 58.8659 -DE/DX = 0.0 ! ! D36 D(14,12,16,9) -60.5116 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -59.1762 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 179.5034 -DE/DX = 0.0 ! ! D39 D(15,12,16,9) 60.126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547070 0.937299 0.019621 2 1 0 -1.476508 1.594776 -0.847765 3 1 0 -2.497003 0.402787 -0.000875 4 1 0 -1.471526 1.520065 0.938594 5 6 0 -0.528534 -0.901126 -1.278294 6 1 0 -0.550941 -0.238649 -2.144263 7 1 0 0.341977 -1.552972 -1.329597 8 1 0 -1.446932 -1.486484 -1.232199 9 6 0 0.920836 0.710824 -0.055284 10 1 0 0.918824 1.350164 0.832638 11 1 0 0.878308 1.319830 -0.961719 12 6 0 -0.475068 -0.954532 1.183103 13 1 0 -1.425830 -1.487635 1.189885 14 1 0 0.347698 -1.665650 1.126425 15 1 0 -0.390815 -0.340843 2.081492 16 7 0 -0.425152 -0.062860 -0.027561 17 8 0 1.977898 -0.163262 -0.129649 18 1 0 2.423474 -0.252443 0.723665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090694 0.000000 3 H 1.090182 1.783107 0.000000 4 H 1.090796 1.787928 1.783961 0.000000 5 C 2.470183 2.704355 2.684559 3.415551 0.000000 6 H 2.656599 2.428791 2.965250 3.666682 1.090541 7 H 3.404459 3.667065 3.694632 4.228125 1.088726 8 H 2.729799 3.105290 2.487599 3.708407 1.090057 9 C 2.479408 2.675192 3.432123 2.714049 2.488937 10 H 2.629086 2.936189 3.641448 2.398722 3.408693 11 H 2.644204 2.373550 3.627246 3.028697 2.648030 12 C 2.466152 3.409733 2.707829 2.678870 2.462557 13 H 2.695278 3.695381 2.477703 3.018525 2.690918 14 H 3.404483 4.225580 3.693448 3.673368 2.671133 15 H 2.687357 3.675037 3.053730 2.436622 3.408965 16 N 1.503743 2.127402 2.123701 2.129320 1.509208 17 O 3.695797 3.941993 4.512398 3.984126 2.854125 18 H 4.204329 4.592545 5.016511 4.284741 3.625325 6 7 8 9 10 6 H 0.000000 7 H 1.785618 0.000000 8 H 1.786548 1.792792 0.000000 9 C 2.726071 2.661526 3.437967 0.000000 10 H 3.680554 3.665544 4.231658 1.094151 0.000000 11 H 2.422812 2.945501 3.654490 1.092850 1.795071 12 C 3.404352 2.709124 2.657288 2.501112 2.716134 13 H 3.666325 3.078506 2.422176 3.448261 3.698396 14 H 3.679849 2.458612 2.969159 2.715245 3.083445 15 H 4.230022 3.693476 3.661751 2.718868 2.476751 16 N 2.127710 2.122314 2.126474 1.552752 2.131397 17 O 3.234097 2.459148 3.833536 1.373658 2.082808 18 H 4.131870 3.199983 4.508693 1.947451 2.200953 11 12 13 14 15 11 H 0.000000 12 C 3.406554 0.000000 13 H 4.221410 1.090043 0.000000 14 H 3.681709 1.088965 1.783568 0.000000 15 H 3.691834 1.091244 1.783634 1.792391 0.000000 16 N 2.117425 1.504420 2.124503 2.120829 2.127571 17 O 2.025092 2.892485 3.883361 2.548028 3.245224 18 H 2.774905 3.017541 4.069422 2.543269 3.125976 16 17 18 16 N 0.000000 17 O 2.407312 0.000000 18 H 2.952110 0.966766 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570920 -0.570309 -0.742191 2 1 0 -1.536322 -1.658137 -0.671150 3 1 0 -2.492734 -0.201872 -0.291626 4 1 0 -1.522014 -0.261369 -1.787179 5 6 0 -0.464971 -0.381253 1.458477 6 1 0 -0.523472 -1.467992 1.528169 7 1 0 0.437155 -0.023725 1.952102 8 1 0 -1.352518 0.069631 1.902536 9 6 0 0.905024 -0.565939 -0.611260 10 1 0 0.873522 -0.314748 -1.675721 11 1 0 0.829000 -1.647464 -0.473986 12 6 0 -0.401214 1.509222 -0.118300 13 1 0 -1.323842 1.897349 0.313335 14 1 0 0.456202 1.903223 0.425249 15 1 0 -0.345235 1.782059 -1.173402 16 7 0 -0.400121 0.009637 0.002211 17 8 0 2.004604 -0.086811 0.058288 18 1 0 2.456767 0.599739 -0.450470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528100 2.6803658 2.6737805 ********************************************************************** 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 -- -19.35128 -14.63753 -10.47074 -10.41272 -10.41095 Alpha occ. eigenvalues -- -10.40420 -1.24404 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73458 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06801 -0.06444 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02878 -0.02506 -0.01879 -0.01195 Alpha virt. eigenvalues -- 0.00022 0.00605 0.01062 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29049 0.29677 0.30074 Alpha virt. eigenvalues -- 0.31338 0.33229 0.37271 0.42197 0.43040 Alpha virt. eigenvalues -- 0.46484 0.53802 0.54792 0.56264 0.58439 Alpha virt. eigenvalues -- 0.59619 0.62400 0.64449 0.66461 0.66780 Alpha virt. eigenvalues -- 0.68398 0.69452 0.70824 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74218 0.75662 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89919 0.99085 1.03817 1.06080 Alpha virt. eigenvalues -- 1.19252 1.26020 1.26827 1.27810 1.30638 Alpha virt. eigenvalues -- 1.31476 1.42943 1.43196 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60794 1.62971 1.63726 1.64976 1.65622 Alpha virt. eigenvalues -- 1.68967 1.69920 1.72329 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85773 1.86330 1.87874 1.89288 Alpha virt. eigenvalues -- 1.90825 1.91288 1.91726 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05321 2.11110 2.11930 2.14371 2.20433 Alpha virt. eigenvalues -- 2.22420 2.23118 2.27105 2.39915 2.40657 Alpha virt. eigenvalues -- 2.41756 2.44844 2.45108 2.46126 2.47687 Alpha virt. eigenvalues -- 2.48939 2.50534 2.53000 2.63703 2.66909 Alpha virt. eigenvalues -- 2.68466 2.70201 2.73458 2.74438 2.74781 Alpha virt. eigenvalues -- 2.76840 2.81845 2.97622 3.03965 3.04954 Alpha virt. eigenvalues -- 3.06834 3.21018 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25583 3.28286 3.31124 3.33350 3.79755 Alpha virt. eigenvalues -- 3.98779 4.31199 4.33469 4.34013 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920459 0.389736 0.391297 0.389138 -0.043570 -0.002715 2 H 0.389736 0.501422 -0.023140 -0.023642 -0.003420 0.003256 3 H 0.391297 -0.023140 0.496945 -0.023207 -0.002438 -0.000519 4 H 0.389138 -0.023642 -0.023207 0.506256 0.003940 0.000042 5 C -0.043570 -0.003420 -0.002438 0.003940 4.938269 0.389072 6 H -0.002715 0.003256 -0.000519 0.000042 0.389072 0.506164 7 H 0.003707 0.000017 0.000007 -0.000182 0.389126 -0.021557 8 H -0.003290 -0.000321 0.003099 -0.000009 0.391112 -0.024011 9 C -0.035594 -0.002560 0.002800 -0.003342 -0.039812 -0.002215 10 H 0.000320 -0.000732 -0.000068 0.003942 0.004342 -0.000023 11 H -0.000500 0.004628 -0.000247 -0.000399 -0.004802 0.003716 12 C -0.042112 0.004072 -0.003455 -0.003091 -0.046605 0.003874 13 H -0.002643 0.000011 0.002949 -0.000388 -0.003361 0.000018 14 H 0.004100 -0.000187 -0.000054 0.000036 -0.002802 0.000042 15 H -0.003158 0.000003 -0.000343 0.003265 0.003935 -0.000202 16 N 0.232370 -0.029921 -0.027544 -0.029723 0.234246 -0.030273 17 O 0.002113 0.000045 -0.000081 0.000026 -0.004471 -0.000241 18 H -0.000083 0.000004 0.000003 -0.000013 0.000024 0.000003 7 8 9 10 11 12 1 C 0.003707 -0.003290 -0.035594 0.000320 -0.000500 -0.042112 2 H 0.000017 -0.000321 -0.002560 -0.000732 0.004628 0.004072 3 H 0.000007 0.003099 0.002800 -0.000068 -0.000247 -0.003455 4 H -0.000182 -0.000009 -0.003342 0.003942 -0.000399 -0.003091 5 C 0.389126 0.391112 -0.039812 0.004342 -0.004802 -0.046605 6 H -0.021557 -0.024011 -0.002215 -0.000023 0.003716 0.003874 7 H 0.474009 -0.022301 -0.005797 0.000336 -0.000239 -0.003009 8 H -0.022301 0.505079 0.003543 -0.000158 -0.000042 -0.003240 9 C -0.005797 0.003543 4.733982 0.386354 0.402651 -0.033160 10 H 0.000336 -0.000158 0.386354 0.556280 -0.033446 -0.005393 11 H -0.000239 -0.000042 0.402651 -0.033446 0.530528 0.004592 12 C -0.003009 -0.003240 -0.033160 -0.005393 0.004592 4.942801 13 H -0.000307 0.003393 0.003678 -0.000040 -0.000144 0.392157 14 H 0.003214 -0.000538 -0.003735 0.000186 0.000225 0.386633 15 H 0.000014 0.000049 -0.002094 0.003614 -0.000034 0.387538 16 N -0.028621 -0.029293 0.165893 -0.039505 -0.048965 0.225052 17 O 0.011013 0.000073 0.274746 -0.025107 -0.037696 -0.000087 18 H -0.000288 -0.000005 -0.025484 -0.011227 0.005452 0.001971 13 14 15 16 17 18 1 C -0.002643 0.004100 -0.003158 0.232370 0.002113 -0.000083 2 H 0.000011 -0.000187 0.000003 -0.029921 0.000045 0.000004 3 H 0.002949 -0.000054 -0.000343 -0.027544 -0.000081 0.000003 4 H -0.000388 0.000036 0.003265 -0.029723 0.000026 -0.000013 5 C -0.003361 -0.002802 0.003935 0.234246 -0.004471 0.000024 6 H 0.000018 0.000042 -0.000202 -0.030273 -0.000241 0.000003 7 H -0.000307 0.003214 0.000014 -0.028621 0.011013 -0.000288 8 H 0.003393 -0.000538 0.000049 -0.029293 0.000073 -0.000005 9 C 0.003678 -0.003735 -0.002094 0.165893 0.274746 -0.025484 10 H -0.000040 0.000186 0.003614 -0.039505 -0.025107 -0.011227 11 H -0.000144 0.000225 -0.000034 -0.048965 -0.037696 0.005452 12 C 0.392157 0.386633 0.387538 0.225052 -0.000087 0.001971 13 H 0.493670 -0.021881 -0.023188 -0.028512 0.000204 -0.000018 14 H -0.021881 0.498285 -0.023878 -0.032508 0.010583 0.000199 15 H -0.023188 -0.023878 0.514754 -0.030474 -0.000482 -0.000044 16 N -0.028512 -0.032508 -0.030474 6.962851 -0.062574 0.000485 17 O 0.000204 0.010583 -0.000482 -0.062574 8.022642 0.297586 18 H -0.000018 0.000199 -0.000044 0.000485 0.297586 0.377022 Mulliken charges: 1 1 C -0.199576 2 H 0.180730 3 H 0.183996 4 H 0.177349 5 C -0.202783 6 H 0.175567 7 H 0.200859 8 H 0.176861 9 C 0.180146 10 H 0.160326 11 H 0.174722 12 C -0.208539 13 H 0.184400 14 H 0.182081 15 H 0.170724 16 N -0.402986 17 O -0.488291 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342499 5 C 0.350505 9 C 0.515194 12 C 0.328666 16 N -0.402986 17 O -0.133879 Electronic spatial extent (au): = 608.4774 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4718 Y= 0.7889 Z= -1.3314 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0466 ZZ= -30.4794 XY= 2.8311 XZ= -3.0405 YZ= -0.3208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2301 YY= -0.3987 ZZ= -0.8314 XY= 2.8311 XZ= -3.0405 YZ= -0.3208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8218 YYY= 1.2222 ZZZ= 0.5296 XYY= 1.6891 XXY= 7.7606 XXZ= -7.8321 XZZ= 0.7804 YZZ= -0.3535 YYZ= -0.6172 XYZ= -1.4756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2770 YYYY= -175.1753 ZZZZ= -176.0233 XXXY= 22.9250 XXXZ= -16.2003 YYYX= 1.3359 YYYZ= -0.9376 ZZZX= -1.9320 ZZZY= -3.3444 XXYY= -82.0791 XXZZ= -82.6881 YYZZ= -62.5986 XXYZ= 1.0211 YYXZ= -1.2731 ZZXY= 1.6001 N-N= 2.849059789802D+02 E-N=-1.231898109234D+03 KE= 2.866401970538D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|YY 3412|12-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine scf=conver=9||[N(CH3)3(CH2OH)]+ Optimisation2||1,1|C,-1 .5470700888,0.9372991721,0.0196205994|H,-1.4765080442,1.5947760381,-0. 8477649278|H,-2.4970031713,0.4027867284,-0.0008749335|H,-1.4715261756, 1.5200648499,0.9385942318|C,-0.5285335732,-0.9011256576,-1.278294016|H ,-0.5509414803,-0.2386487874,-2.1442632397|H,0.3419770544,-1.552972025 ,-1.3295969318|H,-1.4469322866,-1.4864837548,-1.2321991578|C,0.9208359 059,0.7108240884,-0.0552842317|H,0.9188244255,1.3501639242,0.832638177 4|H,0.8783079667,1.3198295732,-0.9617190506|C,-0.4750677801,-0.9545317 595,1.1831031657|H,-1.42582977,-1.487634724,1.1898846443|H,0.347697556 2,-1.6656500152,1.1264248608|H,-0.3908149482,-0.3408429832,2.081491577 6|N,-0.4251519416,-0.0628596115,-0.0275613841|O,1.9778979591,-0.163261 7305,-0.1296489618|H,2.4234739822,-0.2524426656,0.7236654979||Version= EM64W-G09RevD.01|State=1-A|HF=-289.3947072|RMSD=8.263e-010|RMSF=1.104e -005|Dipole=-0.5704447,0.2206651,0.5761173|Quadrupole=0.9240432,-0.744 471,-0.1795722,0.2422134,3.0648319,-0.2801562|PG=C01 [X(C4H12N1O1)]||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 12 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 12 15:24:32 2015.