Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- NCH3OH+ opt ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.84459 -2.08661 0. H 2.91459 -2.08662 0. H 1.48791 -2.591 0.87365 H 1.48791 -2.59101 -0.87365 C 1.84461 0.09128 1.2574 H 2.91461 0.08957 1.25838 H 1.48956 1.10065 1.25643 H 1.48634 -0.41199 2.13106 C 1.84461 0.09128 -1.2574 H 1.48811 -0.41324 -2.13106 H 1.48778 1.10003 -1.25751 H 2.91461 0.09145 -1.2573 C -0.20873 -0.63466 0. H -0.56538 0.37415 0.00017 H -0.5654 -1.13891 -0.87373 O -0.68541 -1.30895 1.16748 H -1.64541 -1.30916 1.16791 N 1.33127 -0.63467 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,18) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.43 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(13,16,17) 109.5 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.4713 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A31 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,18,5) -60.0002 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 59.9999 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 59.9999 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 179.9999 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -60.0001 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 179.9999 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -60.0001 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 59.9999 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9878 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9878 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0122 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9878 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0122 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9878 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0122 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9878 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9878 estimate D2E/DX2 ! ! D28 D(14,13,16,17) 59.9987 estimate D2E/DX2 ! ! D29 D(15,13,16,17) -60.0013 estimate D2E/DX2 ! ! D30 D(18,13,16,17) 179.9987 estimate D2E/DX2 ! ! D31 D(14,13,18,1) 179.9906 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 59.9906 estimate D2E/DX2 ! ! D33 D(14,13,18,9) -60.0094 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -60.0094 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 179.9906 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 59.9906 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 59.9906 estimate D2E/DX2 ! ! D38 D(16,13,18,5) -60.0094 estimate D2E/DX2 ! ! D39 D(16,13,18,9) 179.9906 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 1.844585 -2.086607 0.000000 2 1 0 2.914585 -2.086620 -0.000003 3 1 0 1.487914 -2.591005 0.873653 4 1 0 1.487910 -2.591006 -0.873650 5 6 0 1.844612 0.091281 1.257405 6 1 0 2.914610 0.089574 1.258383 7 1 0 1.489555 1.100654 1.256428 8 1 0 1.486343 -0.411987 2.131055 9 6 0 1.844612 0.091281 -1.257405 10 1 0 1.488114 -0.413242 -2.131056 11 1 0 1.487782 1.100029 -1.257512 12 1 0 2.914612 0.091454 -1.257298 13 6 0 -0.208731 -0.634656 0.000000 14 1 0 -0.565385 0.374154 0.000166 15 1 0 -0.565403 -1.138911 -0.873734 16 8 0 -0.685406 -1.308950 1.167479 17 1 0 -1.645406 -1.309162 1.167907 18 7 0 1.331269 -0.634675 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732978 2.732976 3.444314 0.000000 6 H 2.732077 2.513833 3.060879 3.710330 1.070000 7 H 3.444313 3.710531 3.711451 4.262111 1.070000 8 H 2.733878 3.063606 2.515787 3.711655 1.070000 9 C 2.514809 2.732976 3.444314 2.732979 2.514810 10 H 2.732878 3.062091 3.710920 2.514703 3.444314 11 H 3.444314 3.711042 4.262112 3.710943 2.733077 12 H 2.733076 2.514915 3.711065 3.062394 2.732879 13 C 2.514810 3.444314 2.732979 2.732977 2.514809 14 H 3.444314 4.262112 3.710954 3.711031 2.732901 15 H 2.733054 3.711048 3.062360 2.514891 3.444314 16 O 2.892855 3.863641 2.540338 3.245486 2.893047 17 H 3.761444 4.770951 3.398146 3.953321 3.761578 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733878 2.732079 3.444314 0.000000 10 H 3.711605 3.710381 4.262112 1.070000 0.000000 11 H 3.063754 2.513941 3.710604 1.070000 1.747303 12 H 2.515682 3.060733 3.711380 1.070000 1.747303 13 C 3.444313 2.733878 2.732078 2.514809 2.733076 14 H 3.711396 2.515705 3.060767 2.733054 3.062508 15 H 4.262111 3.711616 3.710369 2.732901 2.514834 16 O 3.863191 3.247239 2.539589 3.773818 4.050533 17 H 4.770576 3.955127 3.397120 4.474774 4.637324 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732878 3.444314 0.000000 14 H 2.514784 3.710998 1.070000 0.000000 15 H 3.061978 3.710987 1.070000 1.747303 0.000000 16 O 4.050495 4.560790 1.430000 2.051796 2.051796 17 H 4.637211 5.351364 1.970533 2.315949 2.315964 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 O 0.000000 17 H 0.960000 0.000000 18 N 2.425826 3.267956 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447618 -0.884143 -1.257270 2 1 0 1.351976 -1.456014 -1.257259 3 1 0 -0.393001 -1.546155 -1.257093 4 1 0 0.415672 -0.267337 -2.131015 5 6 0 0.447834 -0.883751 1.257539 6 1 0 1.351283 -1.457055 1.256573 7 1 0 0.417994 -0.266573 2.131096 8 1 0 -0.393832 -1.544430 1.258693 9 6 0 1.611723 0.956790 -0.000253 10 1 0 1.579894 1.573449 -0.874105 11 1 0 1.579814 1.574015 0.873197 12 1 0 2.516079 0.384917 -0.000027 13 6 0 -0.899738 0.827059 -0.000016 14 1 0 -0.931608 1.444016 0.873625 15 1 0 -0.931605 1.443986 -0.873678 16 8 0 -2.023183 -0.057684 -0.000003 17 1 0 -2.834826 0.454991 0.000007 18 7 0 0.401859 0.003989 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596154 2.5857893 2.5828409 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 281.5057299171 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.00D-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) = -289.384005325 A.U. after 14 cycles NFock= 14 Conv=0.74D-09 -V/T= 2.0094 ********************************************************************** 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 -- -19.33150 -14.64706 -10.46511 -10.41113 -10.40140 Alpha occ. eigenvalues -- -10.40139 -1.21644 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80591 -0.72107 -0.69845 -0.69562 Alpha occ. eigenvalues -- -0.65775 -0.63816 -0.60668 -0.59313 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57329 -0.53258 -0.45762 Alpha virt. eigenvalues -- -0.12098 -0.09479 -0.06928 -0.06330 -0.06109 Alpha virt. eigenvalues -- -0.05008 -0.02562 -0.02365 -0.01292 -0.00343 Alpha virt. eigenvalues -- -0.00128 0.00270 0.01402 0.02523 0.04431 Alpha virt. eigenvalues -- 0.05310 0.05391 0.28684 0.28892 0.29292 Alpha virt. eigenvalues -- 0.31551 0.31578 0.36509 0.43629 0.43750 Alpha virt. eigenvalues -- 0.47378 0.51784 0.55327 0.55723 0.59082 Alpha virt. eigenvalues -- 0.62620 0.63402 0.64694 0.67523 0.68108 Alpha virt. eigenvalues -- 0.69588 0.70717 0.71895 0.73460 0.74328 Alpha virt. eigenvalues -- 0.74849 0.75641 0.76538 0.79395 0.79995 Alpha virt. eigenvalues -- 0.84982 0.89120 1.00379 1.05660 1.11721 Alpha virt. eigenvalues -- 1.12914 1.25224 1.25483 1.26950 1.29304 Alpha virt. eigenvalues -- 1.29895 1.41815 1.44021 1.52725 1.58826 Alpha virt. eigenvalues -- 1.59202 1.61006 1.61679 1.63856 1.65173 Alpha virt. eigenvalues -- 1.65224 1.68043 1.77727 1.78218 1.84205 Alpha virt. eigenvalues -- 1.84654 1.85597 1.88285 1.89765 1.90054 Alpha virt. eigenvalues -- 1.91458 1.94693 1.95104 1.96421 1.96973 Alpha virt. eigenvalues -- 1.97004 2.11831 2.13790 2.16524 2.21135 Alpha virt. eigenvalues -- 2.23022 2.23882 2.35694 2.36345 2.40249 Alpha virt. eigenvalues -- 2.43456 2.44837 2.49771 2.49824 2.50968 Alpha virt. eigenvalues -- 2.52381 2.52857 2.57142 2.64546 2.69197 Alpha virt. eigenvalues -- 2.71241 2.72800 2.73158 2.75886 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83049 3.03151 3.09253 3.09953 Alpha virt. eigenvalues -- 3.13526 3.25703 3.26272 3.26328 3.27638 Alpha virt. eigenvalues -- 3.27640 3.29873 3.34267 3.36423 3.78916 Alpha virt. eigenvalues -- 3.94116 4.30182 4.33215 4.34231 4.34295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917647 0.392267 0.392747 0.390384 -0.042001 -0.002689 2 H 0.392267 0.502131 -0.023613 -0.025702 -0.002695 0.002585 3 H 0.392747 -0.023613 0.466225 -0.022555 -0.002103 -0.000350 4 H 0.390384 -0.025702 -0.022555 0.504182 0.003394 0.000026 5 C -0.042001 -0.002695 -0.002103 0.003394 4.917714 0.392275 6 H -0.002689 0.002585 -0.000350 0.000026 0.392275 0.502098 7 H 0.003394 0.000026 0.000033 -0.000172 0.390382 -0.025700 8 H -0.002109 -0.000348 0.002469 0.000032 0.392731 -0.023605 9 C -0.038776 -0.002700 0.003108 -0.002438 -0.038777 -0.002699 10 H -0.002731 -0.000359 0.000001 0.002794 0.003566 0.000032 11 H 0.003565 0.000033 -0.000152 -0.000009 -0.002740 -0.000357 12 H -0.002488 0.002647 0.000019 -0.000328 -0.002479 0.002643 13 C -0.035868 0.003412 -0.004471 -0.002002 -0.035863 0.003412 14 H 0.004406 -0.000114 0.000244 -0.000074 -0.006381 -0.000054 15 H -0.006389 -0.000054 -0.000147 0.003426 0.004402 -0.000114 16 O -0.000062 0.000151 0.008394 -0.000637 -0.000105 0.000150 17 H 0.000084 -0.000001 -0.000211 -0.000015 0.000086 -0.000001 18 N 0.228816 -0.026990 -0.025400 -0.027075 0.228839 -0.026989 7 8 9 10 11 12 1 C 0.003394 -0.002109 -0.038776 -0.002731 0.003565 -0.002488 2 H 0.000026 -0.000348 -0.002700 -0.000359 0.000033 0.002647 3 H 0.000033 0.002469 0.003108 0.000001 -0.000152 0.000019 4 H -0.000172 0.000032 -0.002438 0.002794 -0.000009 -0.000328 5 C 0.390382 0.392731 -0.038777 0.003566 -0.002740 -0.002479 6 H -0.025700 -0.023605 -0.002699 0.000032 -0.000357 0.002643 7 H 0.504201 -0.022560 -0.002440 -0.000009 0.002798 -0.000330 8 H -0.022560 0.466200 0.003108 -0.000152 0.000001 0.000019 9 C -0.002440 0.003108 4.899924 0.391336 0.391334 0.394364 10 H -0.000009 -0.000152 0.391336 0.497758 -0.025055 -0.023839 11 H 0.002798 0.000001 0.391334 -0.025055 0.497762 -0.023839 12 H -0.000330 0.000019 0.394364 -0.023839 -0.023839 0.487306 13 C -0.002003 -0.004477 -0.035676 -0.002377 -0.002373 0.002983 14 H 0.003422 -0.000150 -0.000785 -0.000609 0.003464 -0.000079 15 H -0.000074 0.000246 -0.000778 0.003463 -0.000610 -0.000079 16 O -0.000633 0.008428 0.001505 -0.000009 -0.000008 -0.000049 17 H -0.000015 -0.000212 -0.000100 -0.000002 -0.000002 0.000002 18 N -0.027081 -0.025404 0.237699 -0.027031 -0.027029 -0.025332 13 14 15 16 17 18 1 C -0.035868 0.004406 -0.006389 -0.000062 0.000084 0.228816 2 H 0.003412 -0.000114 -0.000054 0.000151 -0.000001 -0.026990 3 H -0.004471 0.000244 -0.000147 0.008394 -0.000211 -0.025400 4 H -0.002002 -0.000074 0.003426 -0.000637 -0.000015 -0.027075 5 C -0.035863 -0.006381 0.004402 -0.000105 0.000086 0.228839 6 H 0.003412 -0.000054 -0.000114 0.000150 -0.000001 -0.026989 7 H -0.002003 0.003422 -0.000074 -0.000633 -0.000015 -0.027081 8 H -0.004477 -0.000150 0.000246 0.008428 -0.000212 -0.025404 9 C -0.035676 -0.000785 -0.000778 0.001505 -0.000100 0.237699 10 H -0.002377 -0.000609 0.003463 -0.000009 -0.000002 -0.027031 11 H -0.002373 0.003464 -0.000610 -0.000008 -0.000002 -0.027029 12 H 0.002983 -0.000079 -0.000079 -0.000049 0.000002 -0.025332 13 C 4.692697 0.389497 0.389488 0.238643 -0.017360 0.224826 14 H 0.389497 0.560742 -0.045122 -0.036222 -0.002131 -0.033407 15 H 0.389488 -0.045122 0.560749 -0.036226 -0.002131 -0.033404 16 O 0.238643 -0.036222 -0.036226 8.096825 0.298420 -0.045873 17 H -0.017360 -0.002131 -0.002131 0.298420 0.361951 0.003863 18 N 0.224826 -0.033407 -0.033404 -0.045873 0.003863 6.857661 Mulliken charges: 1 1 C -0.200197 2 H 0.179325 3 H 0.205762 4 H 0.176768 5 C -0.200245 6 H 0.179338 7 H 0.176759 8 H 0.205785 9 C -0.197209 10 H 0.183222 11 H 0.183217 12 H 0.188859 13 C 0.197510 14 H 0.163354 15 H 0.163355 16 O -0.532691 17 H 0.357774 18 N -0.430688 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361658 5 C 0.361637 9 C 0.358090 13 C 0.524220 16 O -0.174916 18 N -0.430688 Electronic spatial extent (au): = 624.4888 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2313 Y= 1.4519 Z= 0.0000 Tot= 1.9037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3766 YY= -29.7403 ZZ= -30.7611 XY= -3.5756 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9161 YY= -1.4477 ZZ= -2.4685 XY= -3.5756 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5929 YYY= 0.2625 ZZZ= 0.0006 XYY= -0.7509 XXY= 11.5856 XXZ= -0.0002 XZZ= 0.9236 YZZ= -2.0599 YYZ= -0.0004 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4695 YYYY= -185.9046 ZZZZ= -177.5954 XXXY= -24.0711 XXXZ= -0.0085 YYYX= -0.6065 YYYZ= 0.0034 ZZZX= 0.0070 ZZZY= -0.0018 XXYY= -79.0190 XXZZ= -94.0671 YYZZ= -55.7303 XXYZ= -0.0012 YYXZ= -0.0006 ZZXY= -1.6050 N-N= 2.815057299171D+02 E-N=-1.225375050221D+03 KE= 2.866909049221D+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 -0.007169789 0.017543378 0.002121612 2 1 0.014303412 0.004357869 -0.000428446 3 1 -0.007245809 -0.003062116 0.011703066 4 1 -0.006442583 -0.003860710 -0.012954695 5 6 -0.007169851 -0.010602616 -0.014134388 6 1 0.014304422 -0.001827802 -0.003975256 7 1 -0.006422218 0.013157479 -0.003148279 8 1 -0.007263100 -0.008597198 0.008500833 9 6 -0.011716939 -0.010284846 0.017808651 10 1 -0.006021689 -0.009025604 -0.010276666 11 1 -0.006027010 0.013410200 0.002674363 12 1 0.013934846 -0.002110702 0.003663394 13 6 -0.006622444 -0.016753784 0.029015210 14 1 0.003081480 0.019915109 -0.002878658 15 1 0.003081957 -0.007458163 -0.018688306 16 8 0.030594603 0.007001147 -0.012125068 17 1 -0.007373772 0.000942660 -0.001630770 18 7 0.000174484 -0.002744299 0.004753404 ------------------------------------------------------------------- Cartesian Forces: Max 0.030594603 RMS 0.010933580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022761454 RMS 0.008136789 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.96428574D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06564699 RMS(Int)= 0.00177019 Iteration 2 RMS(Cart)= 0.00146855 RMS(Int)= 0.00114699 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00114699 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01430 0.00000 0.03649 0.03649 2.05850 R2 2.02201 0.01341 0.00000 0.03423 0.03423 2.05623 R3 2.02201 0.01454 0.00000 0.03711 0.03711 2.05912 R4 2.91018 -0.01631 0.00000 -0.05349 -0.05349 2.85668 R5 2.02201 0.01430 0.00000 0.03649 0.03649 2.05850 R6 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R7 2.02201 0.01342 0.00000 0.03423 0.03423 2.05624 R8 2.91018 -0.01631 0.00000 -0.05350 -0.05350 2.85667 R9 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R10 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R11 2.02201 0.01394 0.00000 0.03555 0.03555 2.05756 R12 2.91018 -0.01838 0.00000 -0.06029 -0.06029 2.84989 R13 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R14 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R15 2.70231 -0.02272 0.00000 -0.05289 -0.05289 2.64942 R16 2.91018 -0.02276 0.00000 -0.07467 -0.07467 2.83551 R17 1.81414 0.00737 0.00000 0.01284 0.01284 1.82697 A1 1.91063 0.00473 0.00000 0.02808 0.02779 1.93843 A2 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A3 1.91063 -0.00452 0.00000 -0.02462 -0.02490 1.88574 A4 1.91063 0.00371 0.00000 0.01957 0.01927 1.92990 A5 1.91063 -0.00436 0.00000 -0.02393 -0.02420 1.88643 A6 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A7 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A8 1.91063 0.00473 0.00000 0.02808 0.02779 1.93842 A9 1.91063 -0.00452 0.00000 -0.02460 -0.02488 1.88575 A10 1.91063 0.00371 0.00000 0.01961 0.01931 1.92994 A11 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A12 1.91063 -0.00437 0.00000 -0.02397 -0.02425 1.88638 A13 1.91063 0.00309 0.00000 0.02022 0.02016 1.93079 A14 1.91063 0.00355 0.00000 0.01824 0.01795 1.92859 A15 1.91063 -0.00259 0.00000 -0.01367 -0.01383 1.89681 A16 1.91063 0.00355 0.00000 0.01823 0.01795 1.92858 A17 1.91063 -0.00259 0.00000 -0.01366 -0.01383 1.89681 A18 1.91063 -0.00500 0.00000 -0.02936 -0.02963 1.88100 A19 1.91063 0.00225 0.00000 0.03294 0.02844 1.93908 A20 1.91063 0.01312 0.00000 0.07518 0.07066 1.98130 A21 1.91063 -0.00297 0.00000 -0.04233 -0.04135 1.86929 A22 1.91063 0.01312 0.00000 0.07518 0.07066 1.98129 A23 1.91063 -0.00297 0.00000 -0.04233 -0.04135 1.86928 A24 1.91063 -0.02254 0.00000 -0.09864 -0.09880 1.81184 A25 1.91114 -0.00343 0.00000 -0.01907 -0.01907 1.89207 A26 1.91063 -0.00057 0.00000 0.00085 0.00076 1.91140 A27 1.91063 0.00094 0.00000 0.00941 0.00935 1.91998 A28 1.91063 0.00011 0.00000 -0.00297 -0.00294 1.90770 A29 1.91063 0.00094 0.00000 0.00942 0.00936 1.91999 A30 1.91063 0.00011 0.00000 -0.00298 -0.00295 1.90768 A31 1.91063 -0.00154 0.00000 -0.01373 -0.01370 1.89694 D1 -1.04720 -0.00054 0.00000 -0.00372 -0.00372 -1.05092 D2 1.04720 0.00084 0.00000 0.01409 0.01410 1.06129 D3 3.14159 -0.00040 0.00000 0.00122 0.00122 -3.14038 D4 1.04720 -0.00018 0.00000 0.00094 0.00094 1.04813 D5 3.14159 0.00120 0.00000 0.01875 0.01875 -3.12284 D6 -1.04720 -0.00004 0.00000 0.00589 0.00587 -1.04133 D7 3.14159 -0.00040 0.00000 -0.00192 -0.00192 3.13967 D8 -1.04720 0.00098 0.00000 0.01589 0.01590 -1.03130 D9 1.04720 -0.00026 0.00000 0.00303 0.00302 1.05021 D10 1.04526 0.00054 0.00000 0.00388 0.00387 1.04913 D11 -1.04914 -0.00084 0.00000 -0.01393 -0.01394 -1.06307 D12 3.13965 0.00040 0.00000 -0.00106 -0.00106 3.13860 D13 3.13965 0.00041 0.00000 0.00209 0.00208 -3.14145 D14 1.04526 -0.00098 0.00000 -0.01572 -0.01573 1.02953 D15 -1.04914 0.00027 0.00000 -0.00285 -0.00285 -1.05198 D16 -1.04914 0.00019 0.00000 -0.00076 -0.00076 -1.04990 D17 3.13965 -0.00120 0.00000 -0.01857 -0.01857 3.12108 D18 1.04526 0.00005 0.00000 -0.00570 -0.00569 1.03957 D19 1.04698 -0.00054 0.00000 -0.01031 -0.01029 1.03669 D20 3.14138 -0.00008 0.00000 0.00226 0.00236 -3.13945 D21 -1.04741 -0.00031 0.00000 -0.00403 -0.00397 -1.05138 D22 3.14138 0.00008 0.00000 -0.00228 -0.00239 3.13899 D23 -1.04741 0.00054 0.00000 0.01028 0.01026 -1.03715 D24 1.04698 0.00031 0.00000 0.00399 0.00393 1.05092 D25 -1.04741 -0.00023 0.00000 -0.00630 -0.00634 -1.05375 D26 1.04698 0.00023 0.00000 0.00627 0.00631 1.05329 D27 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14136 D28 1.04718 0.00941 0.00000 0.06620 0.07105 1.11822 D29 -1.04722 -0.00941 0.00000 -0.06622 -0.07107 -1.11829 D30 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D31 3.14143 0.00016 0.00000 0.00444 0.00514 -3.13662 D32 1.04703 0.00072 0.00000 0.00704 0.00779 1.05482 D33 -1.04736 0.00044 0.00000 0.00574 0.00646 -1.04090 D34 -1.04736 -0.00072 0.00000 -0.00706 -0.00780 -1.05516 D35 3.14143 -0.00016 0.00000 -0.00445 -0.00515 3.13628 D36 1.04703 -0.00044 0.00000 -0.00576 -0.00648 1.04056 D37 1.04703 -0.00028 0.00000 -0.00131 -0.00134 1.04570 D38 -1.04736 0.00028 0.00000 0.00129 0.00131 -1.04605 D39 3.14143 0.00000 0.00000 -0.00001 -0.00001 3.14142 Item Value Threshold Converged? Maximum Force 0.022761 0.000015 NO RMS Force 0.008137 0.000010 NO Maximum Displacement 0.285623 0.000060 NO RMS Displacement 0.065786 0.000040 NO Predicted change in Energy=-1.069708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808612 -2.064285 0.006902 2 1 0 2.897711 -2.047305 0.020102 3 1 0 1.414291 -2.552101 0.896021 4 1 0 1.442949 -2.556376 -0.893902 5 6 0 1.808649 0.074150 1.241513 6 1 0 2.897724 0.052607 1.234331 7 1 0 1.444531 1.100843 1.216373 8 1 0 1.412825 -0.450890 2.108489 9 6 0 1.819349 0.076734 -1.232236 10 1 0 1.452035 -0.449659 -2.112927 11 1 0 1.451684 1.102509 -1.216958 12 1 0 2.907717 0.061333 -1.205124 13 6 0 -0.182309 -0.624858 -0.016933 14 1 0 -0.497257 0.422741 -0.027022 15 1 0 -0.497287 -1.139607 -0.929389 16 8 0 -0.534261 -1.303610 1.158253 17 1 0 -1.498850 -1.336198 1.214764 18 7 0 1.318057 -0.634419 -0.000440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089311 0.000000 3 H 1.088111 1.795157 0.000000 4 H 1.089638 1.791895 1.790157 0.000000 5 C 2.469245 2.679267 2.678074 3.407844 0.000000 6 H 2.678429 2.425692 3.016543 3.667770 1.089312 7 H 3.407846 3.667919 3.667089 4.222383 1.089639 8 H 2.678873 3.019070 2.425936 3.667196 1.088114 9 C 2.473770 2.691237 3.406512 2.681309 2.473773 10 H 2.688464 3.031875 3.670893 2.434001 3.413769 11 H 3.413768 3.680033 4.221641 3.673129 2.688684 12 H 2.682403 2.438777 3.670854 3.015759 2.682190 13 C 2.456886 3.392824 2.663998 2.672321 2.456871 14 H 3.391678 4.198708 3.654546 3.659374 2.654787 15 H 2.654966 3.640256 2.996897 2.402709 3.391661 16 O 2.719061 3.691463 2.329023 3.112896 2.719262 17 H 3.595601 4.611143 3.172760 3.819619 3.595741 18 N 1.511692 2.119428 2.119058 2.123156 1.511687 6 7 8 9 10 6 H 0.000000 7 H 1.791897 0.000000 8 H 1.795157 1.790183 0.000000 9 C 2.692105 2.680479 3.406478 0.000000 10 H 3.680547 3.672649 4.221599 1.089783 0.000000 11 H 3.033504 2.433341 3.670580 1.089782 1.792202 12 H 2.439491 3.014157 3.671118 1.088815 1.790036 13 C 3.392820 2.673143 2.663107 2.444550 2.663638 14 H 3.640591 2.403412 2.995338 2.634183 2.985267 15 H 4.198710 3.659859 3.653979 2.634009 2.382572 16 O 3.691021 3.114545 2.328352 3.627570 3.921126 17 H 4.610752 3.821344 3.171808 4.358283 4.535108 18 N 2.119437 2.123150 2.119020 1.508096 2.124780 11 12 13 14 15 11 H 0.000000 12 H 1.790034 0.000000 13 C 2.663416 3.380964 0.000000 14 H 2.382520 3.621103 1.093963 0.000000 15 H 2.984672 3.621096 1.093962 1.804216 0.000000 16 O 3.921098 4.392702 1.402012 2.094405 2.094401 17 H 4.534999 5.217929 1.938134 2.374676 2.374693 18 N 2.124781 2.112429 1.500487 2.100870 2.100865 16 17 18 16 O 0.000000 17 H 0.966793 0.000000 18 N 2.285053 3.147090 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366978 -0.874884 -1.233929 2 1 0 1.256591 -1.503146 -1.212189 3 1 0 -0.538389 -1.478029 -1.211282 4 1 0 0.374574 -0.228369 -2.111010 5 6 0 0.367201 -0.872926 1.235315 6 1 0 1.255866 -1.502527 1.213503 7 1 0 0.376793 -0.225047 2.111371 8 1 0 -0.539076 -1.474781 1.214653 9 6 0 1.607738 0.874249 -0.000807 10 1 0 1.594116 1.493406 -0.897516 11 1 0 1.594050 1.495160 0.894685 12 1 0 2.480524 0.223280 -0.000136 13 6 0 -0.836812 0.876118 -0.000570 14 1 0 -0.788461 1.493647 0.901137 15 1 0 -0.788449 1.492472 -0.903079 16 8 0 -1.904738 -0.032272 0.000010 17 1 0 -2.731632 0.468662 -0.000294 18 7 0 0.380110 -0.001699 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029913 2.7847496 2.7804518 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 287.3894739437 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= 4.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.000320 0.000009 0.020319 Ang= 2.33 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) = -289.392214230 A.U. after 12 cycles NFock= 12 Conv=0.59D-09 -V/T= 2.0094 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 0.000928365 0.001025187 0.000896286 2 1 0.000281714 -0.000823071 -0.000436142 3 1 0.000785011 -0.000766889 -0.001190947 4 1 0.000635762 -0.001005549 -0.000281011 5 6 0.000929091 -0.001284302 -0.000439622 6 1 0.000282317 0.000794326 0.000492316 7 1 0.000632712 0.000744134 0.000732056 8 1 0.000792871 0.001410230 0.000068148 9 6 -0.000316225 -0.001907662 0.003297569 10 1 0.000674197 0.000462321 -0.000983045 11 1 0.000673215 0.000619880 -0.000892564 12 1 0.000526762 0.001042485 -0.001804056 13 6 -0.000609008 -0.007041191 0.012197024 14 1 -0.001611258 0.001253942 -0.000992242 15 1 -0.001611055 0.000233510 -0.001582101 16 8 -0.007729392 0.004838017 -0.008381716 17 1 -0.001440229 -0.001690584 0.002927448 18 7 0.006175150 0.002095217 -0.003627402 ------------------------------------------------------------------- Cartesian Forces: Max 0.012197024 RMS 0.002949139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015135381 RMS 0.002645778 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-03 DEPred=-1.07D-02 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4646D-01 Trust test= 7.67D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04632 0.04779 0.04818 0.05865 0.05905 Eigenvalues --- 0.05956 0.05956 0.05962 0.05964 0.05970 Eigenvalues --- 0.06309 0.10769 0.13163 0.14314 0.14432 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16634 Eigenvalues --- 0.23982 0.27768 0.28519 0.28519 0.32626 Eigenvalues --- 0.36621 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38502 0.40544 0.55363 RFO step: Lambda=-1.58632174D-03 EMin= 2.29999985D-03 Quartic linear search produced a step of -0.15350. Iteration 1 RMS(Cart)= 0.03215518 RMS(Int)= 0.00045869 Iteration 2 RMS(Cart)= 0.00052965 RMS(Int)= 0.00019014 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R2 2.05623 -0.00091 -0.00525 0.00656 0.00130 2.05754 R3 2.05912 0.00047 -0.00570 0.01042 0.00472 2.06384 R4 2.85668 0.00233 0.00821 -0.00686 0.00135 2.85804 R5 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R6 2.05912 0.00047 -0.00570 0.01042 0.00472 2.06384 R7 2.05624 -0.00091 -0.00525 0.00656 0.00130 2.05754 R8 2.85667 0.00234 0.00821 -0.00685 0.00136 2.85803 R9 2.05939 0.00034 -0.00574 0.01020 0.00446 2.06385 R10 2.05939 0.00034 -0.00574 0.01020 0.00446 2.06385 R11 2.05756 0.00047 -0.00546 0.01001 0.00456 2.06212 R12 2.84989 0.00093 0.00925 -0.01274 -0.00348 2.84641 R13 2.06729 0.00167 -0.00695 0.01520 0.00825 2.07554 R14 2.06729 0.00167 -0.00695 0.01520 0.00824 2.07553 R15 2.64942 -0.00379 0.00812 -0.02105 -0.01293 2.63649 R16 2.83551 0.01294 0.01146 0.01898 0.03044 2.86595 R17 1.82697 0.00167 -0.00197 0.00570 0.00373 1.83070 A1 1.93843 -0.00092 -0.00427 0.00441 0.00018 1.93860 A2 1.93112 -0.00120 -0.00314 -0.00349 -0.00658 1.92453 A3 1.88574 0.00069 0.00382 -0.00374 0.00012 1.88586 A4 1.92990 -0.00117 -0.00296 0.00001 -0.00292 1.92699 A5 1.88643 0.00173 0.00372 0.00361 0.00736 1.89379 A6 1.89046 0.00106 0.00310 -0.00086 0.00228 1.89274 A7 1.93112 -0.00120 -0.00314 -0.00350 -0.00659 1.92453 A8 1.93842 -0.00093 -0.00427 0.00440 0.00017 1.93859 A9 1.88575 0.00069 0.00382 -0.00373 0.00013 1.88588 A10 1.92994 -0.00117 -0.00296 0.00003 -0.00290 1.92704 A11 1.89046 0.00106 0.00310 -0.00086 0.00227 1.89273 A12 1.88638 0.00173 0.00372 0.00360 0.00736 1.89374 A13 1.93079 -0.00109 -0.00309 -0.00004 -0.00314 1.92765 A14 1.92859 -0.00177 -0.00276 -0.00452 -0.00726 1.92133 A15 1.89681 0.00110 0.00212 0.00199 0.00412 1.90093 A16 1.92858 -0.00177 -0.00276 -0.00452 -0.00726 1.92132 A17 1.89681 0.00110 0.00212 0.00199 0.00412 1.90093 A18 1.88100 0.00262 0.00455 0.00548 0.01005 1.89105 A19 1.93908 0.00017 -0.00437 -0.01415 -0.01812 1.92095 A20 1.98130 -0.00424 -0.01085 0.00738 -0.00285 1.97844 A21 1.86929 -0.00285 0.00635 -0.01899 -0.01304 1.85624 A22 1.98129 -0.00424 -0.01085 0.00735 -0.00287 1.97842 A23 1.86928 -0.00285 0.00635 -0.01900 -0.01305 1.85623 A24 1.81184 0.01514 0.01516 0.03727 0.05232 1.86416 A25 1.89207 0.00598 0.00293 0.02612 0.02904 1.92111 A26 1.91140 -0.00014 -0.00012 0.00205 0.00169 1.91308 A27 1.91998 -0.00060 -0.00143 -0.00945 -0.01086 1.90912 A28 1.90770 0.00096 0.00045 0.01333 0.01367 1.92137 A29 1.91999 -0.00060 -0.00144 -0.00944 -0.01085 1.90914 A30 1.90768 0.00096 0.00045 0.01335 0.01369 1.92137 A31 1.89694 -0.00055 0.00210 -0.00961 -0.00741 1.88953 D1 -1.05092 0.00075 0.00057 0.02694 0.02751 -1.02341 D2 1.06129 -0.00047 -0.00216 0.01058 0.00843 1.06972 D3 -3.14038 -0.00091 -0.00019 0.00128 0.00108 -3.13930 D4 1.04813 0.00102 -0.00014 0.03214 0.03200 1.08013 D5 -3.12284 -0.00020 -0.00288 0.01578 0.01292 -3.10992 D6 -1.04133 -0.00065 -0.00090 0.00649 0.00557 -1.03576 D7 3.13967 0.00120 0.00029 0.03372 0.03402 -3.10949 D8 -1.03130 -0.00002 -0.00244 0.01737 0.01494 -1.01636 D9 1.05021 -0.00047 -0.00046 0.00807 0.00759 1.05781 D10 1.04913 -0.00075 -0.00059 -0.02585 -0.02644 1.02269 D11 -1.06307 0.00047 0.00214 -0.00949 -0.00736 -1.07044 D12 3.13860 0.00092 0.00016 -0.00021 -0.00002 3.13857 D13 -3.14145 -0.00120 -0.00032 -0.03264 -0.03297 3.10877 D14 1.02953 0.00002 0.00241 -0.01628 -0.01389 1.01564 D15 -1.05198 0.00047 0.00044 -0.00700 -0.00655 -1.05853 D16 -1.04990 -0.00101 0.00012 -0.03105 -0.03093 -1.08082 D17 3.12108 0.00021 0.00285 -0.01469 -0.01185 3.10924 D18 1.03957 0.00065 0.00087 -0.00540 -0.00451 1.03506 D19 1.03669 0.00048 0.00158 0.00349 0.00507 1.04176 D20 -3.13945 -0.00047 -0.00036 -0.00605 -0.00642 3.13732 D21 -1.05138 0.00001 0.00061 -0.00127 -0.00067 -1.05205 D22 3.13899 0.00046 0.00037 0.00579 0.00617 -3.13803 D23 -1.03715 -0.00048 -0.00158 -0.00375 -0.00532 -1.04247 D24 1.05092 -0.00001 -0.00060 0.00103 0.00043 1.05135 D25 -1.05375 0.00047 0.00097 0.00464 0.00562 -1.04813 D26 1.05329 -0.00047 -0.00097 -0.00490 -0.00588 1.04742 D27 3.14136 0.00000 0.00000 -0.00012 -0.00012 3.14124 D28 1.11822 -0.00368 -0.01091 -0.00341 -0.01518 1.10304 D29 -1.11829 0.00368 0.01091 0.00338 0.01515 -1.10313 D30 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D31 -3.13662 0.00189 -0.00079 0.02738 0.02646 -3.11016 D32 1.05482 0.00091 -0.00119 0.00874 0.00728 1.06210 D33 -1.04090 0.00140 -0.00099 0.01805 0.01686 -1.02404 D34 -1.05516 -0.00091 0.00120 -0.00914 -0.00768 -1.06284 D35 3.13628 -0.00189 0.00079 -0.02778 -0.02686 3.10942 D36 1.04056 -0.00140 0.00099 -0.01847 -0.01727 1.02328 D37 1.04570 0.00049 0.00021 0.00910 0.00937 1.05507 D38 -1.04605 -0.00049 -0.00020 -0.00954 -0.00981 -1.05585 D39 3.14142 0.00000 0.00000 -0.00022 -0.00022 3.14119 Item Value Threshold Converged? Maximum Force 0.015135 0.000015 NO RMS Force 0.002646 0.000010 NO Maximum Displacement 0.158147 0.000060 NO RMS Displacement 0.031955 0.000040 NO Predicted change in Energy=-1.110284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831567 -2.065639 0.006636 2 1 0 2.922529 -2.033098 0.019900 3 1 0 1.444386 -2.576126 0.886966 4 1 0 1.478722 -2.555360 -0.903550 5 6 0 1.831746 0.075140 1.242474 6 1 0 2.922695 0.046609 1.221249 7 1 0 1.479642 1.108485 1.211037 8 1 0 1.443962 -0.431481 2.124773 9 6 0 1.808159 0.070055 -1.220830 10 1 0 1.438201 -0.456556 -2.103206 11 1 0 1.437735 1.097358 -1.206407 12 1 0 2.899334 0.065009 -1.211514 13 6 0 -0.196374 -0.633744 -0.001374 14 1 0 -0.499416 0.421593 -0.028800 15 1 0 -0.499519 -1.137029 -0.929342 16 8 0 -0.614785 -1.299591 1.151051 17 1 0 -1.582538 -1.321669 1.189441 18 7 0 1.320127 -0.642345 0.013313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091528 0.000000 3 H 1.088801 1.797663 0.000000 4 H 1.092138 1.791674 1.790966 0.000000 5 C 2.471888 2.670049 2.702896 3.413147 0.000000 6 H 2.669726 2.401754 3.029172 3.656511 1.091528 7 H 3.413136 3.656538 3.699003 4.230277 1.092139 8 H 2.703187 3.030153 2.476222 3.699029 1.088803 9 C 2.463414 2.684116 3.402559 2.664957 2.463422 10 H 2.682408 3.032539 3.665207 2.417807 3.410448 11 H 3.410443 3.675349 4.228089 3.665481 2.682758 12 H 2.676505 2.432893 3.673702 2.996551 2.676173 13 C 2.482525 3.418509 2.693342 2.704160 2.482528 14 H 3.408967 4.211601 3.688267 3.679737 2.677775 15 H 2.678120 3.662569 3.024688 2.434289 3.408949 16 O 2.807339 3.785516 2.437102 3.190786 2.807803 17 H 3.688988 4.708459 3.290505 3.908186 3.689339 18 N 1.512409 2.121775 2.125610 2.127303 1.512407 6 7 8 9 10 6 H 0.000000 7 H 1.791671 0.000000 8 H 1.797658 1.791000 0.000000 9 C 2.684490 2.664627 3.402534 0.000000 10 H 3.675445 3.665417 4.228058 1.092143 0.000000 11 H 3.033594 2.417833 3.665262 1.092142 1.794128 12 H 2.432945 2.995517 3.673611 1.091226 1.789429 13 C 3.418520 2.704502 2.692975 2.449604 2.668507 14 H 3.662523 2.434273 3.023629 2.620957 2.971307 15 H 4.211601 3.679760 3.688162 2.620571 2.365535 16 O 3.785624 3.192030 2.437251 3.656830 3.938991 17 H 4.708537 3.909355 3.290439 4.386699 4.551352 18 N 2.121790 2.127297 2.125574 1.506253 2.127936 11 12 13 14 15 11 H 0.000000 12 H 1.789424 0.000000 13 C 2.668170 3.396484 0.000000 14 H 2.365580 3.616278 1.098327 0.000000 15 H 2.970219 3.616174 1.098325 1.800078 0.000000 16 O 3.939011 4.448919 1.395171 2.089936 2.089916 17 H 4.551245 5.270165 1.952622 2.386677 2.386685 18 N 2.127937 2.120011 1.516597 2.108192 2.108180 16 17 18 16 O 0.000000 17 H 0.968765 0.000000 18 N 2.338868 3.204718 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432808 -0.871824 -1.235705 2 1 0 1.354415 -1.455655 -1.200848 3 1 0 -0.441709 -1.520441 -1.237340 4 1 0 0.428263 -0.224191 -2.115089 5 6 0 0.433346 -0.871127 1.236183 6 1 0 1.354573 -1.455533 1.200905 7 1 0 0.429931 -0.222971 2.115187 8 1 0 -0.441555 -1.519227 1.238881 9 6 0 1.561477 0.936170 -0.000524 10 1 0 1.519596 1.557193 -0.897939 11 1 0 1.519602 1.558203 0.896189 12 1 0 2.474974 0.339264 -0.000188 13 6 0 -0.885836 0.830244 0.000044 14 1 0 -0.843865 1.458306 0.900099 15 1 0 -0.843873 1.458349 -0.899979 16 8 0 -1.955495 -0.065486 0.000005 17 1 0 -2.794592 0.418686 0.000054 18 7 0 0.382491 -0.001268 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734903 2.7203828 2.7110307 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 285.6440569663 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.000260 -0.000040 -0.019443 Ang= -2.23 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) = -289.393044169 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.000574071 -0.000012646 0.000192824 2 1 -0.001253799 -0.000761171 0.000073638 3 1 0.000325088 -0.000023391 -0.000636134 4 1 0.000596365 0.000013230 0.001143933 5 6 -0.000576542 -0.000163210 0.000105046 6 1 -0.001254159 0.000318569 0.000695387 7 1 0.000594197 -0.000998805 0.000563595 8 1 0.000326305 0.000563001 -0.000295127 9 6 -0.000647580 0.000314334 -0.000547572 10 1 0.000797190 0.001066196 0.000489679 11 1 0.000798000 -0.000954932 -0.000677040 12 1 -0.001078080 0.000331264 -0.000574957 13 6 -0.004068142 -0.002011749 0.003476096 14 1 0.000065958 -0.000720796 -0.000365250 15 1 0.000065435 0.000676201 0.000440708 16 8 0.002934619 0.002423811 -0.004186125 17 1 0.001217176 0.000019879 -0.000033026 18 7 0.001732042 -0.000079783 0.000134325 ------------------------------------------------------------------- Cartesian Forces: Max 0.004186125 RMS 0.001264594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005896770 RMS 0.001054301 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.30D-04 DEPred=-1.11D-03 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8480D-01 Trust test= 7.48D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04739 0.04870 0.05053 0.05559 0.05806 Eigenvalues --- 0.05892 0.05892 0.05901 0.05950 0.05966 Eigenvalues --- 0.06339 0.10804 0.13411 0.14282 0.14468 Eigenvalues --- 0.15499 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16402 Eigenvalues --- 0.26591 0.27778 0.28519 0.28601 0.31334 Eigenvalues --- 0.36889 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.38512 0.45475 0.55865 RFO step: Lambda=-2.38586996D-04 EMin= 2.28575935D-03 Quartic linear search produced a step of -0.17557. Iteration 1 RMS(Cart)= 0.01095800 RMS(Int)= 0.00005734 Iteration 2 RMS(Cart)= 0.00006758 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 -0.00128 -0.00074 -0.00164 -0.00237 2.06032 R2 2.05754 -0.00062 -0.00023 -0.00111 -0.00134 2.05620 R3 2.06384 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R4 2.85804 0.00043 -0.00024 0.00193 0.00169 2.85973 R5 2.06269 -0.00128 -0.00074 -0.00164 -0.00237 2.06032 R6 2.06384 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R7 2.05754 -0.00062 -0.00023 -0.00110 -0.00133 2.05621 R8 2.85803 0.00043 -0.00024 0.00193 0.00169 2.85973 R9 2.06385 -0.00118 -0.00078 -0.00135 -0.00214 2.06171 R10 2.06385 -0.00118 -0.00078 -0.00135 -0.00213 2.06171 R11 2.06212 -0.00108 -0.00080 -0.00111 -0.00191 2.06021 R12 2.84641 0.00139 0.00061 0.00318 0.00379 2.85019 R13 2.07554 -0.00070 -0.00145 0.00079 -0.00066 2.07488 R14 2.07553 -0.00070 -0.00145 0.00079 -0.00065 2.07488 R15 2.63649 -0.00590 0.00227 -0.01518 -0.01291 2.62358 R16 2.86595 -0.00021 -0.00534 0.00917 0.00382 2.86978 R17 1.83070 -0.00122 -0.00065 -0.00066 -0.00131 1.82939 A1 1.93860 -0.00056 -0.00003 -0.00317 -0.00320 1.93540 A2 1.92453 -0.00062 0.00116 -0.00429 -0.00315 1.92139 A3 1.88586 0.00092 -0.00002 0.00520 0.00517 1.89103 A4 1.92699 -0.00052 0.00051 -0.00434 -0.00383 1.92315 A5 1.89379 0.00020 -0.00129 0.00295 0.00166 1.89545 A6 1.89274 0.00065 -0.00040 0.00418 0.00378 1.89652 A7 1.92453 -0.00062 0.00116 -0.00429 -0.00315 1.92138 A8 1.93859 -0.00056 -0.00003 -0.00317 -0.00321 1.93539 A9 1.88588 0.00092 -0.00002 0.00520 0.00517 1.89105 A10 1.92704 -0.00052 0.00051 -0.00436 -0.00385 1.92319 A11 1.89273 0.00065 -0.00040 0.00419 0.00378 1.89652 A12 1.89374 0.00021 -0.00129 0.00297 0.00167 1.89541 A13 1.92765 -0.00079 0.00055 -0.00466 -0.00413 1.92353 A14 1.92133 -0.00075 0.00127 -0.00626 -0.00499 1.91633 A15 1.90093 0.00087 -0.00072 0.00578 0.00504 1.90597 A16 1.92132 -0.00075 0.00127 -0.00627 -0.00500 1.91633 A17 1.90093 0.00087 -0.00072 0.00577 0.00504 1.90597 A18 1.89105 0.00062 -0.00176 0.00612 0.00435 1.89540 A19 1.92095 -0.00069 0.00318 -0.00533 -0.00211 1.91885 A20 1.97844 0.00138 0.00050 0.00275 0.00326 1.98171 A21 1.85624 0.00130 0.00229 0.00071 0.00305 1.85929 A22 1.97842 0.00139 0.00050 0.00279 0.00331 1.98173 A23 1.85623 0.00131 0.00229 0.00074 0.00308 1.85931 A24 1.86416 -0.00483 -0.00919 -0.00174 -0.01089 1.85327 A25 1.92111 0.00003 -0.00510 0.00900 0.00390 1.92502 A26 1.91308 0.00005 -0.00030 -0.00138 -0.00171 1.91137 A27 1.90912 0.00039 0.00191 0.00484 0.00675 1.91587 A28 1.92137 -0.00058 -0.00240 -0.00507 -0.00749 1.91388 A29 1.90914 0.00039 0.00191 0.00484 0.00675 1.91589 A30 1.92137 -0.00058 -0.00240 -0.00510 -0.00752 1.91385 A31 1.88953 0.00036 0.00130 0.00204 0.00336 1.89289 D1 -1.02341 -0.00052 -0.00483 -0.00953 -0.01436 -1.03777 D2 1.06972 0.00022 -0.00148 -0.00147 -0.00295 1.06677 D3 -3.13930 0.00054 -0.00019 0.00092 0.00073 -3.13856 D4 1.08013 -0.00054 -0.00562 -0.00862 -0.01423 1.06590 D5 -3.10992 0.00020 -0.00227 -0.00056 -0.00282 -3.11274 D6 -1.03576 0.00053 -0.00098 0.00184 0.00086 -1.03490 D7 -3.10949 -0.00067 -0.00597 -0.00971 -0.01569 -3.12518 D8 -1.01636 0.00007 -0.00262 -0.00165 -0.00428 -1.02064 D9 1.05781 0.00040 -0.00133 0.00074 -0.00060 1.05721 D10 1.02269 0.00052 0.00464 0.00910 0.01374 1.03643 D11 -1.07044 -0.00022 0.00129 0.00104 0.00233 -1.06811 D12 3.13857 -0.00054 0.00000 -0.00134 -0.00134 3.13724 D13 3.10877 0.00067 0.00579 0.00929 0.01508 3.12384 D14 1.01564 -0.00007 0.00244 0.00123 0.00367 1.01931 D15 -1.05853 -0.00040 0.00115 -0.00116 0.00000 -1.05853 D16 -1.08082 0.00054 0.00543 0.00818 0.01361 -1.06721 D17 3.10924 -0.00020 0.00208 0.00013 0.00220 3.11144 D18 1.03506 -0.00052 0.00079 -0.00226 -0.00146 1.03360 D19 1.04176 -0.00030 -0.00089 -0.00256 -0.00346 1.03830 D20 3.13732 0.00023 0.00113 0.00166 0.00279 3.14011 D21 -1.05205 -0.00004 0.00012 -0.00046 -0.00035 -1.05240 D22 -3.13803 -0.00022 -0.00108 -0.00130 -0.00239 -3.14041 D23 -1.04247 0.00031 0.00093 0.00292 0.00387 -1.03861 D24 1.05135 0.00004 -0.00008 0.00080 0.00072 1.05207 D25 -1.04813 -0.00026 -0.00099 -0.00194 -0.00293 -1.05106 D26 1.04742 0.00027 0.00103 0.00229 0.00333 1.05074 D27 3.14124 0.00000 0.00002 0.00016 0.00018 3.14142 D28 1.10304 0.00070 0.00267 -0.00134 0.00135 1.10439 D29 -1.10313 -0.00070 -0.00266 0.00130 -0.00138 -1.10451 D30 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14152 D31 -3.11016 -0.00058 -0.00464 -0.00088 -0.00551 -3.11567 D32 1.06210 0.00012 -0.00128 0.00740 0.00613 1.06823 D33 -1.02404 -0.00023 -0.00296 0.00327 0.00032 -1.02372 D34 -1.06284 -0.00012 0.00135 -0.00630 -0.00496 -1.06780 D35 3.10942 0.00058 0.00472 0.00198 0.00668 3.11610 D36 1.02328 0.00023 0.00303 -0.00215 0.00087 1.02415 D37 1.05507 -0.00034 -0.00165 -0.00355 -0.00519 1.04988 D38 -1.05585 0.00035 0.00172 0.00473 0.00644 -1.04941 D39 3.14119 0.00000 0.00004 0.00059 0.00063 -3.14136 Item Value Threshold Converged? Maximum Force 0.005897 0.000015 NO RMS Force 0.001054 0.000010 NO Maximum Displacement 0.041438 0.000060 NO RMS Displacement 0.010968 0.000040 NO Predicted change in Energy=-1.495762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825482 -2.066691 0.008363 2 1 0 2.915509 -2.046488 0.019698 3 1 0 1.437572 -2.571221 0.890930 4 1 0 1.469266 -2.562535 -0.895880 5 6 0 1.825439 0.073956 1.244365 6 1 0 2.915452 0.052884 1.233272 7 1 0 1.470333 1.105344 1.221040 8 1 0 1.436417 -0.437404 2.122505 9 6 0 1.812317 0.073899 -1.227269 10 1 0 1.446014 -0.448511 -2.112263 11 1 0 1.445732 1.101434 -1.217445 12 1 0 2.902512 0.070723 -1.221412 13 6 0 -0.196009 -0.632861 -0.003224 14 1 0 -0.503666 0.420788 -0.030214 15 1 0 -0.503678 -1.136651 -0.929017 16 8 0 -0.594466 -1.297595 1.148665 17 1 0 -1.560610 -1.328058 1.201591 18 7 0 1.322555 -0.639403 0.008116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090273 0.000000 3 H 1.088094 1.794070 0.000000 4 H 1.091057 1.787793 1.787112 0.000000 5 C 2.471856 2.680362 2.696723 3.414468 0.000000 6 H 2.679745 2.424896 3.031048 3.669490 1.090273 7 H 3.414459 3.669578 3.691501 4.234937 1.091057 8 H 2.697322 3.032929 2.463727 3.691600 1.088098 9 C 2.471657 2.695923 3.409378 2.679233 2.471668 10 H 2.694357 3.042730 3.677654 2.439104 3.418170 11 H 3.418162 3.687842 4.234820 3.678128 2.694512 12 H 2.690888 2.454201 3.686177 3.015661 2.690753 13 C 2.478392 3.417661 2.687998 2.700670 2.478370 14 H 3.407928 4.216716 3.683616 3.679953 2.677606 15 H 2.677432 3.663155 3.023020 2.434492 3.407924 16 O 2.783513 3.762357 2.411997 3.168474 2.783209 17 H 3.665377 4.684939 3.260530 3.886318 3.665079 18 N 1.513304 2.125447 2.127089 2.130064 1.513302 6 7 8 9 10 6 H 0.000000 7 H 1.787789 0.000000 8 H 1.794063 1.787137 0.000000 9 C 2.696592 2.678628 3.409357 0.000000 10 H 3.688258 3.677767 4.234794 1.091012 0.000000 11 H 3.043936 2.438613 3.677414 1.091013 1.789701 12 H 2.454783 3.014490 3.686381 1.090215 1.784546 13 C 3.417653 2.701273 2.687329 2.455844 2.679230 14 H 3.663620 2.435349 3.022352 2.630028 2.981923 15 H 4.216745 3.680491 3.683029 2.630251 2.382206 16 O 3.761712 3.169031 2.410971 3.649475 3.939309 17 H 4.684350 3.886958 3.259374 4.386511 4.560156 18 N 2.125462 2.130062 2.127065 1.508258 2.132532 11 12 13 14 15 11 H 0.000000 12 H 1.784542 0.000000 13 C 2.679072 3.402917 0.000000 14 H 2.381795 3.625403 1.097979 0.000000 15 H 2.982015 3.625655 1.097979 1.798183 0.000000 16 O 3.939064 4.440542 1.388339 2.085867 2.085883 17 H 4.559853 5.267541 1.948592 2.385988 2.386050 18 N 2.132530 2.124213 1.518620 2.112003 2.112014 16 17 18 16 O 0.000000 17 H 0.968072 0.000000 18 N 2.325734 3.195508 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414019 -0.875132 -1.235758 2 1 0 1.325573 -1.472808 -1.212357 3 1 0 -0.467960 -1.512348 -1.231387 4 1 0 0.409849 -0.232443 -2.117426 5 6 0 0.413629 -0.874669 1.236098 6 1 0 1.324512 -1.473362 1.212539 7 1 0 0.410563 -0.231624 2.117511 8 1 0 -0.469049 -1.510926 1.232339 9 6 0 1.576934 0.921977 0.000005 10 1 0 1.547902 1.545153 -0.895045 11 1 0 1.547464 1.545709 0.894656 12 1 0 2.484822 0.318398 0.000420 13 6 0 -0.877601 0.841804 -0.000333 14 1 0 -0.833149 1.470788 0.898535 15 1 0 -0.833119 1.470144 -0.899649 16 8 0 -1.940277 -0.051619 -0.000012 17 1 0 -2.781593 0.427285 -0.000134 18 7 0 0.384931 -0.002128 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686271 2.7336132 2.7234029 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 285.8915225512 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000040 0.000110 0.005475 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393204583 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 0.000002712 0.000081997 -0.000196212 2 1 -0.000340330 0.000000708 0.000071970 3 1 0.000048077 0.000193057 -0.000229538 4 1 0.000157519 0.000221237 0.000249079 5 6 0.000009086 0.000131554 -0.000166091 6 1 -0.000339545 -0.000058560 0.000029610 7 1 0.000152500 -0.000327924 -0.000064394 8 1 0.000054018 0.000103279 -0.000284920 9 6 -0.000177417 -0.000141337 0.000242263 10 1 0.000046897 0.000061287 0.000390170 11 1 0.000047410 -0.000370511 0.000141375 12 1 -0.000289309 -0.000070736 0.000121889 13 6 -0.001493772 -0.000420240 0.000743359 14 1 0.000280897 -0.000239549 -0.000328603 15 1 0.000282326 0.000405539 0.000043194 16 8 -0.000096401 0.000333868 -0.000594545 17 1 0.000577509 -0.000067335 0.000115328 18 7 0.001077823 0.000163669 -0.000283933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493772 RMS 0.000356566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101170 RMS 0.000241424 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-04 DEPred=-1.50D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 8.4853D-01 1.5066D-01 Trust test= 1.07D+00 RLast= 5.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04703 0.04842 0.05008 0.05618 0.05750 Eigenvalues --- 0.05845 0.05863 0.05873 0.05903 0.05910 Eigenvalues --- 0.06272 0.10430 0.13363 0.14292 0.14467 Eigenvalues --- 0.15237 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.17407 Eigenvalues --- 0.24969 0.27724 0.28519 0.28881 0.33634 Eigenvalues --- 0.36918 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37267 Eigenvalues --- 0.37738 0.43264 0.55414 RFO step: Lambda=-3.12667895D-05 EMin= 2.28077085D-03 Quartic linear search produced a step of 0.03705. Iteration 1 RMS(Cart)= 0.00783599 RMS(Int)= 0.00005141 Iteration 2 RMS(Cart)= 0.00005299 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R2 2.05620 -0.00029 -0.00005 -0.00084 -0.00089 2.05531 R3 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R4 2.85973 -0.00051 0.00006 -0.00176 -0.00170 2.85803 R5 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R6 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R7 2.05621 -0.00030 -0.00005 -0.00085 -0.00090 2.05531 R8 2.85973 -0.00051 0.00006 -0.00175 -0.00169 2.85804 R9 2.06171 -0.00036 -0.00008 -0.00095 -0.00103 2.06068 R10 2.06171 -0.00036 -0.00008 -0.00096 -0.00104 2.06068 R11 2.06021 -0.00029 -0.00007 -0.00073 -0.00080 2.05940 R12 2.85019 -0.00110 0.00014 -0.00401 -0.00387 2.84632 R13 2.07488 -0.00030 -0.00002 -0.00058 -0.00060 2.07428 R14 2.07488 -0.00030 -0.00002 -0.00058 -0.00060 2.07428 R15 2.62358 -0.00066 -0.00048 -0.00276 -0.00323 2.62035 R16 2.86978 0.00045 0.00014 0.00292 0.00307 2.87284 R17 1.82939 -0.00057 -0.00005 -0.00100 -0.00105 1.82834 A1 1.93540 0.00003 -0.00012 -0.00013 -0.00024 1.93516 A2 1.92139 0.00003 -0.00012 -0.00009 -0.00020 1.92118 A3 1.89103 0.00001 0.00019 0.00031 0.00050 1.89153 A4 1.92315 0.00008 -0.00014 0.00025 0.00011 1.92327 A5 1.89545 -0.00011 0.00006 -0.00042 -0.00036 1.89509 A6 1.89652 -0.00004 0.00014 0.00007 0.00021 1.89673 A7 1.92138 0.00003 -0.00012 -0.00009 -0.00020 1.92118 A8 1.93539 0.00003 -0.00012 -0.00011 -0.00023 1.93516 A9 1.89105 0.00001 0.00019 0.00028 0.00047 1.89152 A10 1.92319 0.00007 -0.00014 0.00025 0.00011 1.92330 A11 1.89652 -0.00004 0.00014 0.00006 0.00020 1.89672 A12 1.89541 -0.00010 0.00006 -0.00039 -0.00033 1.89509 A13 1.92353 0.00017 -0.00015 0.00078 0.00063 1.92416 A14 1.91633 0.00016 -0.00019 0.00056 0.00038 1.91671 A15 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A16 1.91633 0.00016 -0.00019 0.00057 0.00038 1.91671 A17 1.90597 -0.00018 0.00019 -0.00080 -0.00062 1.90535 A18 1.89540 -0.00014 0.00016 -0.00033 -0.00017 1.89523 A19 1.91885 -0.00013 -0.00008 -0.00240 -0.00248 1.91636 A20 1.98171 0.00039 0.00012 0.00346 0.00358 1.98528 A21 1.85929 -0.00007 0.00011 -0.00195 -0.00184 1.85745 A22 1.98173 0.00038 0.00012 0.00336 0.00348 1.98521 A23 1.85931 -0.00007 0.00011 -0.00201 -0.00190 1.85741 A24 1.85327 -0.00057 -0.00040 -0.00114 -0.00154 1.85173 A25 1.92502 0.00031 0.00014 0.00325 0.00340 1.92841 A26 1.91137 0.00006 -0.00006 0.00051 0.00045 1.91182 A27 1.91587 -0.00003 0.00025 -0.00038 -0.00013 1.91574 A28 1.91388 -0.00003 -0.00028 0.00003 -0.00025 1.91363 A29 1.91589 -0.00003 0.00025 -0.00039 -0.00014 1.91575 A30 1.91385 -0.00002 -0.00028 0.00010 -0.00018 1.91367 A31 1.89289 0.00004 0.00012 0.00012 0.00025 1.89314 D1 -1.03777 0.00006 -0.00053 0.01678 0.01625 -1.02151 D2 1.06677 0.00004 -0.00011 0.01639 0.01628 1.08306 D3 -3.13856 0.00006 0.00003 0.01633 0.01635 -3.12221 D4 1.06590 0.00004 -0.00053 0.01657 0.01604 1.08194 D5 -3.11274 0.00002 -0.00010 0.01618 0.01607 -3.09667 D6 -1.03490 0.00004 0.00003 0.01611 0.01614 -1.01875 D7 -3.12518 0.00004 -0.00058 0.01667 0.01609 -3.10909 D8 -1.02064 0.00002 -0.00016 0.01628 0.01612 -1.00452 D9 1.05721 0.00004 -0.00002 0.01621 0.01619 1.07340 D10 1.03643 -0.00005 0.00051 -0.01529 -0.01478 1.02165 D11 -1.06811 -0.00003 0.00009 -0.01490 -0.01482 -1.08292 D12 3.13724 -0.00005 -0.00005 -0.01487 -0.01492 3.12232 D13 3.12384 -0.00004 0.00056 -0.01520 -0.01464 3.10921 D14 1.01931 -0.00002 0.00014 -0.01481 -0.01468 1.00464 D15 -1.05853 -0.00004 0.00000 -0.01478 -0.01478 -1.07331 D16 -1.06721 -0.00003 0.00050 -0.01509 -0.01458 -1.08180 D17 3.11144 -0.00001 0.00008 -0.01470 -0.01462 3.09682 D18 1.03360 -0.00004 -0.00005 -0.01467 -0.01473 1.01887 D19 1.03830 -0.00002 -0.00013 -0.00010 -0.00023 1.03808 D20 3.14011 0.00002 0.00010 0.00006 0.00016 3.14027 D21 -1.05240 0.00000 -0.00001 0.00002 0.00001 -1.05239 D22 -3.14041 -0.00002 -0.00009 -0.00013 -0.00021 -3.14063 D23 -1.03861 0.00001 0.00014 0.00003 0.00017 -1.03844 D24 1.05207 0.00000 0.00003 -0.00001 0.00002 1.05209 D25 -1.05106 -0.00002 -0.00011 -0.00011 -0.00021 -1.05127 D26 1.05074 0.00002 0.00012 0.00005 0.00017 1.05092 D27 3.14142 0.00000 0.00001 0.00001 0.00002 3.14144 D28 1.10439 0.00024 0.00005 0.00129 0.00134 1.10573 D29 -1.10451 -0.00024 -0.00005 -0.00128 -0.00133 -1.10585 D30 3.14152 0.00000 0.00000 0.00007 0.00007 3.14158 D31 -3.11567 0.00013 -0.00020 0.00155 0.00135 -3.11432 D32 1.06823 0.00009 0.00023 0.00084 0.00107 1.06930 D33 -1.02372 0.00011 0.00001 0.00118 0.00119 -1.02253 D34 -1.06780 -0.00009 -0.00018 -0.00314 -0.00332 -1.07112 D35 3.11610 -0.00014 0.00025 -0.00385 -0.00360 3.11250 D36 1.02415 -0.00011 0.00003 -0.00351 -0.00347 1.02068 D37 1.04988 0.00002 -0.00019 -0.00087 -0.00106 1.04882 D38 -1.04941 -0.00003 0.00024 -0.00158 -0.00134 -1.05075 D39 -3.14136 -0.00001 0.00002 -0.00124 -0.00121 3.14061 Item Value Threshold Converged? Maximum Force 0.001101 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.026922 0.000060 NO RMS Displacement 0.007835 0.000040 NO Predicted change in Energy=-1.583461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825967 -2.065283 0.007284 2 1 0 2.915200 -2.045249 0.033945 3 1 0 1.426167 -2.574137 0.881444 4 1 0 1.482794 -2.556369 -0.903930 5 6 0 1.826321 0.074650 1.242375 6 1 0 2.915550 0.041386 1.238132 7 1 0 1.483297 1.109371 1.211872 8 1 0 1.426640 -0.427714 2.120331 9 6 0 1.809867 0.073321 -1.226712 10 1 0 1.442638 -0.449649 -2.110317 11 1 0 1.442596 1.100019 -1.216034 12 1 0 2.899644 0.070663 -1.222049 13 6 0 -0.197503 -0.633579 -0.001425 14 1 0 -0.503897 0.420081 -0.029414 15 1 0 -0.504046 -1.134684 -0.928669 16 8 0 -0.591296 -1.299265 1.149455 17 1 0 -1.556468 -1.332886 1.207804 18 7 0 1.322702 -0.639067 0.007728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089744 0.000000 3 H 1.087625 1.793097 0.000000 4 H 1.090525 1.786796 1.786360 0.000000 5 C 2.470782 2.672066 2.703048 3.412755 0.000000 6 H 2.672121 2.409173 3.030915 3.659173 1.089745 7 H 3.412753 3.659166 3.698740 4.232525 1.090525 8 H 2.702973 3.030716 2.478300 3.698713 1.087622 9 C 2.469136 2.701732 3.405963 2.669538 2.469143 10 H 2.690993 3.051596 3.669380 2.428013 3.415062 11 H 3.415057 3.691032 4.230733 3.669904 2.691171 12 H 2.688179 2.460660 3.686568 3.001660 2.688015 13 C 2.478766 3.418038 2.679837 2.708326 2.478809 14 H 3.406853 4.215696 3.676975 3.683880 2.677067 15 H 2.677869 3.667015 3.012351 2.443222 3.406836 16 O 2.781097 3.754514 2.401518 3.177822 2.782292 17 H 3.663130 4.677737 3.247049 3.897877 3.664098 18 N 1.512404 2.124638 2.125695 2.129036 1.512409 6 7 8 9 10 6 H 0.000000 7 H 1.786794 0.000000 8 H 1.793094 1.786376 0.000000 9 C 2.701668 2.669596 3.405965 0.000000 10 H 3.690893 3.670033 4.230735 1.090465 0.000000 11 H 3.051758 2.428265 3.669544 1.090463 1.789193 12 H 2.460407 3.001488 3.686411 1.089790 1.783987 13 C 3.418066 2.708330 2.679938 2.455722 2.677931 14 H 3.666429 2.442305 3.011168 2.628169 2.979193 15 H 4.215662 3.683372 3.677466 2.627224 2.378055 16 O 3.755420 3.179522 2.402971 3.646334 3.935079 17 H 4.678513 3.899334 3.248226 4.385944 4.559021 18 N 2.124635 2.129036 2.125692 1.506210 2.129877 11 12 13 14 15 11 H 0.000000 12 H 1.783984 0.000000 13 C 2.677790 3.402675 0.000000 14 H 2.378911 3.623336 1.097661 0.000000 15 H 2.977565 3.622712 1.097659 1.796094 0.000000 16 O 3.935583 4.437048 1.386628 2.086509 2.086456 17 H 4.559430 5.266030 1.948859 2.389875 2.389852 18 N 2.129880 2.121983 1.520242 2.111786 2.111749 16 17 18 16 O 0.000000 17 H 0.967518 0.000000 18 N 2.324391 3.195495 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413929 -0.873515 -1.235655 2 1 0 1.317068 -1.482592 -1.205518 3 1 0 -0.475636 -1.499287 -1.239123 4 1 0 0.425302 -0.230480 -2.116348 5 6 0 0.415353 -0.874234 1.235127 6 1 0 1.318528 -1.483190 1.203654 7 1 0 0.427621 -0.231704 2.116177 8 1 0 -0.474134 -1.500107 1.239176 9 6 0 1.574989 0.921689 -0.000417 10 1 0 1.544368 1.544634 -0.894909 11 1 0 1.545211 1.544371 0.894284 12 1 0 2.482801 0.318765 -0.000931 13 6 0 -0.879433 0.841808 0.000938 14 1 0 -0.832542 1.470311 0.899629 15 1 0 -0.832582 1.472149 -0.896464 16 8 0 -1.938639 -0.053077 -0.000015 17 1 0 -2.782243 0.420657 0.000519 18 7 0 0.385189 -0.001915 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734778 2.7364514 2.7265088 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 286.0429044770 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 -0.000214 -0.000038 Ang= -0.04 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) = -289.393217630 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 -0.000078742 -0.000056308 -0.000068885 2 1 0.000010964 0.000018158 -0.000007952 3 1 0.000033981 0.000025084 0.000085942 4 1 -0.000033691 0.000033916 -0.000014717 5 6 -0.000086718 0.000082408 0.000001626 6 1 0.000009491 -0.000003665 -0.000012325 7 1 -0.000031529 -0.000004174 -0.000036487 8 1 0.000026538 -0.000093012 0.000028153 9 6 -0.000035614 0.000006354 -0.000008109 10 1 0.000004337 0.000008962 -0.000013594 11 1 0.000002147 0.000011132 -0.000013934 12 1 0.000024013 -0.000008719 0.000016684 13 6 -0.000255411 0.000025162 -0.000071058 14 1 0.000047739 -0.000030963 0.000020035 15 1 0.000044845 -0.000003628 0.000035452 16 8 -0.000149435 -0.000026204 0.000081078 17 1 0.000047073 0.000006510 -0.000006398 18 7 0.000420012 0.000008985 -0.000015512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420012 RMS 0.000079667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264828 RMS 0.000045661 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-05 DEPred=-1.58D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 8.4853D-01 2.0036D-01 Trust test= 8.24D-01 RLast= 6.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00296 0.01295 Eigenvalues --- 0.04654 0.04841 0.04860 0.05627 0.05749 Eigenvalues --- 0.05849 0.05874 0.05876 0.05900 0.05906 Eigenvalues --- 0.06243 0.10006 0.13353 0.14295 0.14427 Eigenvalues --- 0.15193 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16201 0.17480 Eigenvalues --- 0.23485 0.27484 0.28519 0.28874 0.34358 Eigenvalues --- 0.36723 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37300 Eigenvalues --- 0.37548 0.44331 0.55260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.63559542D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85117 0.14883 Iteration 1 RMS(Cart)= 0.00340915 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R2 2.05531 0.00004 0.00013 -0.00008 0.00005 2.05536 R3 2.06079 0.00001 0.00015 -0.00020 -0.00005 2.06074 R4 2.85803 -0.00004 0.00025 -0.00053 -0.00027 2.85776 R5 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R6 2.06079 0.00001 0.00015 -0.00021 -0.00006 2.06074 R7 2.05531 0.00006 0.00013 -0.00006 0.00008 2.05538 R8 2.85804 -0.00005 0.00025 -0.00055 -0.00030 2.85774 R9 2.06068 0.00001 0.00015 -0.00022 -0.00006 2.06062 R10 2.06068 0.00001 0.00015 -0.00021 -0.00005 2.06062 R11 2.05940 0.00002 0.00012 -0.00012 0.00000 2.05940 R12 2.84632 0.00002 0.00058 -0.00078 -0.00020 2.84612 R13 2.07428 -0.00004 0.00009 -0.00021 -0.00012 2.07416 R14 2.07428 -0.00004 0.00009 -0.00020 -0.00011 2.07417 R15 2.62035 0.00010 0.00048 -0.00074 -0.00026 2.62009 R16 2.87284 0.00026 -0.00046 0.00144 0.00098 2.87382 R17 1.82834 -0.00005 0.00016 -0.00031 -0.00016 1.82818 A1 1.93516 0.00000 0.00004 -0.00019 -0.00016 1.93500 A2 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A3 1.89153 -0.00002 -0.00007 0.00000 -0.00008 1.89145 A4 1.92327 0.00006 -0.00002 0.00044 0.00042 1.92369 A5 1.89509 -0.00003 0.00005 -0.00023 -0.00018 1.89491 A6 1.89673 -0.00005 -0.00003 -0.00014 -0.00017 1.89655 A7 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A8 1.93516 0.00000 0.00003 -0.00021 -0.00017 1.93498 A9 1.89152 -0.00001 -0.00007 0.00005 -0.00002 1.89149 A10 1.92330 0.00006 -0.00002 0.00043 0.00042 1.92371 A11 1.89672 -0.00005 -0.00003 -0.00013 -0.00016 1.89656 A12 1.89509 -0.00004 0.00005 -0.00028 -0.00023 1.89486 A13 1.92416 -0.00002 -0.00009 0.00006 -0.00003 1.92412 A14 1.91671 0.00000 -0.00006 0.00002 -0.00004 1.91667 A15 1.90535 0.00003 0.00009 0.00008 0.00017 1.90552 A16 1.91671 0.00000 -0.00006 0.00001 -0.00005 1.91666 A17 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A18 1.89523 -0.00004 0.00003 -0.00023 -0.00021 1.89503 A19 1.91636 0.00004 0.00037 -0.00036 0.00001 1.91637 A20 1.98528 -0.00004 -0.00053 0.00074 0.00021 1.98549 A21 1.85745 -0.00008 0.00027 -0.00084 -0.00056 1.85689 A22 1.98521 -0.00003 -0.00052 0.00093 0.00041 1.98562 A23 1.85741 -0.00007 0.00028 -0.00072 -0.00044 1.85696 A24 1.85173 0.00018 0.00023 0.00003 0.00026 1.85200 A25 1.92841 -0.00001 -0.00051 0.00071 0.00020 1.92862 A26 1.91182 0.00003 -0.00007 0.00036 0.00029 1.91211 A27 1.91574 0.00000 0.00002 0.00023 0.00025 1.91600 A28 1.91363 -0.00001 0.00004 -0.00035 -0.00031 1.91332 A29 1.91575 0.00001 0.00002 0.00025 0.00027 1.91601 A30 1.91367 -0.00003 0.00003 -0.00048 -0.00045 1.91322 A31 1.89314 0.00000 -0.00004 -0.00002 -0.00006 1.89308 D1 -1.02151 -0.00003 -0.00242 -0.00474 -0.00716 -1.02868 D2 1.08306 -0.00001 -0.00242 -0.00407 -0.00649 1.07657 D3 -3.12221 -0.00001 -0.00243 -0.00416 -0.00660 -3.12881 D4 1.08194 -0.00005 -0.00239 -0.00511 -0.00750 1.07444 D5 -3.09667 -0.00003 -0.00239 -0.00444 -0.00683 -3.10350 D6 -1.01875 -0.00003 -0.00240 -0.00453 -0.00694 -1.02569 D7 -3.10909 -0.00003 -0.00239 -0.00480 -0.00720 -3.11629 D8 -1.00452 0.00000 -0.00240 -0.00412 -0.00652 -1.01104 D9 1.07340 -0.00001 -0.00241 -0.00422 -0.00663 1.06677 D10 1.02165 0.00002 0.00220 0.00428 0.00648 1.02813 D11 -1.08292 0.00000 0.00221 0.00361 0.00582 -1.07710 D12 3.12232 0.00001 0.00222 0.00378 0.00600 3.12832 D13 3.10921 0.00002 0.00218 0.00439 0.00656 3.11577 D14 1.00464 0.00001 0.00218 0.00372 0.00590 1.01054 D15 -1.07331 0.00001 0.00220 0.00388 0.00608 -1.06723 D16 -1.08180 0.00004 0.00217 0.00467 0.00684 -1.07496 D17 3.09682 0.00003 0.00218 0.00400 0.00617 3.10299 D18 1.01887 0.00003 0.00219 0.00417 0.00636 1.02523 D19 1.03808 -0.00002 0.00003 -0.00052 -0.00049 1.03759 D20 3.14027 0.00002 -0.00002 0.00023 0.00020 3.14047 D21 -1.05239 -0.00001 0.00000 -0.00022 -0.00022 -1.05262 D22 -3.14063 -0.00001 0.00003 -0.00036 -0.00033 -3.14096 D23 -1.03844 0.00002 -0.00003 0.00039 0.00036 -1.03807 D24 1.05209 0.00000 0.00000 -0.00006 -0.00007 1.05202 D25 -1.05127 -0.00002 0.00003 -0.00045 -0.00041 -1.05169 D26 1.05092 0.00002 -0.00003 0.00030 0.00028 1.05119 D27 3.14144 -0.00001 0.00000 -0.00015 -0.00015 3.14129 D28 1.10573 0.00000 -0.00020 0.00043 0.00023 1.10596 D29 -1.10585 0.00000 0.00020 -0.00052 -0.00032 -1.10617 D30 3.14158 -0.00001 -0.00001 -0.00017 -0.00018 3.14141 D31 -3.11432 0.00002 -0.00020 0.00245 0.00225 -3.11207 D32 1.06930 0.00001 -0.00016 0.00252 0.00236 1.07166 D33 -1.02253 0.00001 -0.00018 0.00252 0.00234 -1.02019 D34 -1.07112 0.00000 0.00049 0.00128 0.00177 -1.06934 D35 3.11250 -0.00001 0.00054 0.00135 0.00189 3.11439 D36 1.02068 -0.00001 0.00052 0.00135 0.00186 1.02254 D37 1.04882 0.00002 0.00016 0.00200 0.00216 1.05098 D38 -1.05075 0.00001 0.00020 0.00207 0.00227 -1.04848 D39 3.14061 0.00001 0.00018 0.00207 0.00225 -3.14032 Item Value Threshold Converged? Maximum Force 0.000265 0.000015 NO RMS Force 0.000046 0.000010 NO Maximum Displacement 0.012145 0.000060 NO RMS Displacement 0.003409 0.000040 NO Predicted change in Energy=-1.588608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825818 -2.065555 0.007164 2 1 0 2.915166 -2.045829 0.027518 3 1 0 1.431034 -2.572269 0.884874 4 1 0 1.477106 -2.558139 -0.901100 5 6 0 1.825585 0.074036 1.242864 6 1 0 2.914928 0.046260 1.236379 7 1 0 1.477155 1.107002 1.215332 8 1 0 1.430341 -0.432767 2.120327 9 6 0 1.810865 0.073409 -1.226247 10 1 0 1.444257 -0.449262 -2.110246 11 1 0 1.443686 1.100110 -1.215592 12 1 0 2.900638 0.070704 -1.220858 13 6 0 -0.197542 -0.633640 -0.002182 14 1 0 -0.503200 0.420106 -0.032455 15 1 0 -0.503229 -1.136200 -0.928852 16 8 0 -0.592246 -1.296924 1.149606 17 1 0 -1.557367 -1.330160 1.207604 18 7 0 1.323176 -0.639274 0.007683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089717 0.000000 3 H 1.087652 1.792999 0.000000 4 H 1.090496 1.786843 1.786623 0.000000 5 C 2.470791 2.675459 2.699400 3.412677 0.000000 6 H 2.675237 2.416233 3.030214 3.663201 1.089716 7 H 3.412676 3.663212 3.694369 4.232321 1.090495 8 H 2.699603 3.030928 2.470589 3.694375 1.087662 9 C 2.469149 2.698626 3.405983 2.672482 2.469155 10 H 2.690989 3.046742 3.671250 2.431147 3.415055 11 H 3.415054 3.688836 4.230660 3.671894 2.691223 12 H 2.688286 2.457309 3.684990 3.006577 2.688062 13 C 2.478801 3.418203 2.682799 2.704847 2.478707 14 H 3.406524 4.215408 3.679275 3.680503 2.677582 15 H 2.676619 3.664355 3.015505 2.438116 3.406523 16 O 2.782625 3.757909 2.406294 3.174630 2.781031 17 H 3.664397 4.680635 3.252312 3.893918 3.662974 18 N 1.512259 2.124435 2.125457 2.128761 1.512249 6 7 8 9 10 6 H 0.000000 7 H 1.786843 0.000000 8 H 1.792995 1.786644 0.000000 9 C 2.698929 2.672262 3.405961 0.000000 10 H 3.688945 3.671854 4.230628 1.090432 0.000000 11 H 3.047509 2.431164 3.671273 1.090435 1.789123 12 H 2.457400 3.005867 3.684939 1.089789 1.783934 13 C 3.418153 2.704956 2.682424 2.456004 2.678327 14 H 3.665146 2.439386 3.016694 2.626830 2.977517 15 H 4.215475 3.681223 3.678451 2.628047 2.379134 16 O 3.756587 3.172633 2.404147 3.646565 3.936053 17 H 4.679400 3.892062 3.250351 4.386186 4.560029 18 N 2.124459 2.128757 2.125416 1.506102 2.129881 11 12 13 14 15 11 H 0.000000 12 H 1.783932 0.000000 13 C 2.678037 3.402939 0.000000 14 H 2.377516 3.622222 1.097599 0.000000 15 H 2.978889 3.623285 1.097601 1.796000 0.000000 16 O 3.935092 4.437313 1.386489 2.086478 2.086563 17 H 4.558992 5.266276 1.948806 2.390072 2.390245 18 N 2.129878 2.121737 1.520761 2.111764 2.111821 16 17 18 16 O 0.000000 17 H 0.967434 0.000000 18 N 2.324937 3.196039 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415548 -0.875189 -1.234413 2 1 0 1.322012 -1.479333 -1.205867 3 1 0 -0.470567 -1.505894 -1.234209 4 1 0 0.421007 -0.233192 -2.115884 5 6 0 0.413587 -0.872459 1.236376 6 1 0 1.319803 -1.477088 1.210364 7 1 0 0.418182 -0.228519 2.116433 8 1 0 -0.472819 -1.502770 1.236377 9 6 0 1.575111 0.921628 -0.000088 10 1 0 1.545834 1.543282 -0.895482 11 1 0 1.544158 1.545603 0.893638 12 1 0 2.482904 0.318678 0.001549 13 6 0 -0.879592 0.841741 -0.001847 14 1 0 -0.832245 1.472904 0.894879 15 1 0 -0.832142 1.469267 -0.901117 16 8 0 -1.938823 -0.052898 0.000002 17 1 0 -2.782381 0.420744 -0.000875 18 7 0 0.385559 -0.002119 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738622 2.7361697 2.7262778 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 286.0404648943 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000730 0.000418 -0.000116 Ang= 0.10 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) = -289.393218873 A.U. after 8 cycles NFock= 8 Conv=0.92D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042539 0.000004296 -0.000010137 2 1 0.000045446 0.000004160 0.000017902 3 1 -0.000005140 -0.000023161 0.000020098 4 1 -0.000000881 -0.000001504 -0.000018272 5 6 -0.000030670 0.000009383 0.000011406 6 1 0.000046966 -0.000015937 -0.000007664 7 1 -0.000005671 0.000016014 -0.000005328 8 1 0.000006014 0.000009966 0.000021163 9 6 -0.000000661 0.000005019 -0.000013397 10 1 -0.000014574 -0.000011871 -0.000028488 11 1 -0.000008932 0.000026813 -0.000002704 12 1 0.000023977 -0.000001970 -0.000002558 13 6 -0.000041698 0.000099281 -0.000132427 14 1 -0.000004705 -0.000001031 0.000037397 15 1 -0.000000671 -0.000031270 0.000021325 16 8 0.000006203 -0.000075908 0.000077575 17 1 -0.000034469 0.000006145 -0.000017444 18 7 0.000062005 -0.000018425 0.000031551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132427 RMS 0.000034290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091060 RMS 0.000020846 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.24D-06 DEPred=-1.59D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6120D-02 Trust test= 7.82D-01 RLast= 2.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00385 0.01296 Eigenvalues --- 0.04606 0.04846 0.04993 0.05676 0.05764 Eigenvalues --- 0.05832 0.05850 0.05876 0.05903 0.05922 Eigenvalues --- 0.06362 0.10014 0.13354 0.14318 0.14471 Eigenvalues --- 0.15379 0.15895 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16017 0.16253 0.17419 Eigenvalues --- 0.22897 0.27711 0.28530 0.28875 0.34564 Eigenvalues --- 0.36485 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37348 Eigenvalues --- 0.37690 0.43772 0.55421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.77290870D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76434 0.19725 0.03841 Iteration 1 RMS(Cart)= 0.00128972 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00005 0.00005 0.00005 0.00010 2.05936 R2 2.05536 0.00003 0.00002 0.00005 0.00007 2.05544 R3 2.06074 0.00002 0.00005 -0.00002 0.00003 2.06077 R4 2.85776 0.00001 0.00013 -0.00009 0.00004 2.85779 R5 2.05927 0.00005 0.00005 0.00005 0.00010 2.05936 R6 2.06074 0.00002 0.00005 -0.00002 0.00004 2.06077 R7 2.05538 0.00001 0.00002 0.00002 0.00004 2.05542 R8 2.85774 0.00003 0.00014 -0.00006 0.00008 2.85782 R9 2.06062 0.00003 0.00005 0.00001 0.00007 2.06069 R10 2.06062 0.00003 0.00005 0.00001 0.00006 2.06068 R11 2.05940 0.00002 0.00003 0.00002 0.00005 2.05945 R12 2.84612 0.00005 0.00020 -0.00003 0.00017 2.84629 R13 2.07416 0.00000 0.00005 -0.00007 -0.00002 2.07414 R14 2.07417 0.00000 0.00005 -0.00008 -0.00003 2.07414 R15 2.62009 0.00009 0.00019 0.00007 0.00026 2.62034 R16 2.87382 0.00008 -0.00035 0.00054 0.00019 2.87401 R17 1.82818 0.00003 0.00008 -0.00004 0.00004 1.82823 A1 1.93500 -0.00001 0.00005 -0.00012 -0.00007 1.93493 A2 1.92133 0.00001 -0.00003 0.00009 0.00006 1.92139 A3 1.89145 -0.00001 0.00000 -0.00008 -0.00008 1.89137 A4 1.92369 0.00000 -0.00010 0.00017 0.00007 1.92376 A5 1.89491 0.00002 0.00006 0.00001 0.00006 1.89497 A6 1.89655 -0.00001 0.00003 -0.00008 -0.00005 1.89650 A7 1.92133 0.00001 -0.00003 0.00008 0.00006 1.92139 A8 1.93498 -0.00001 0.00005 -0.00009 -0.00004 1.93494 A9 1.89149 -0.00003 -0.00001 -0.00015 -0.00016 1.89133 A10 1.92371 -0.00001 -0.00010 0.00015 0.00005 1.92376 A11 1.89656 -0.00001 0.00003 -0.00009 -0.00006 1.89649 A12 1.89486 0.00004 0.00007 0.00010 0.00016 1.89502 A13 1.92412 0.00000 -0.00002 -0.00001 -0.00003 1.92410 A14 1.91667 0.00000 0.00000 0.00002 0.00001 1.91668 A15 1.90552 0.00000 -0.00002 0.00002 0.00001 1.90552 A16 1.91666 0.00000 0.00000 0.00002 0.00002 1.91668 A17 1.90551 0.00000 -0.00001 0.00003 0.00002 1.90553 A18 1.89503 0.00000 0.00006 -0.00009 -0.00003 1.89499 A19 1.91637 0.00002 0.00009 0.00021 0.00030 1.91667 A20 1.98549 -0.00001 -0.00019 0.00012 -0.00006 1.98543 A21 1.85689 0.00001 0.00020 -0.00008 0.00012 1.85701 A22 1.98562 -0.00003 -0.00023 -0.00010 -0.00033 1.98529 A23 1.85696 0.00000 0.00018 -0.00021 -0.00003 1.85693 A24 1.85200 0.00002 0.00000 0.00002 0.00002 1.85202 A25 1.92862 -0.00004 -0.00018 -0.00010 -0.00027 1.92834 A26 1.91211 0.00000 -0.00009 0.00015 0.00006 1.91217 A27 1.91600 0.00001 -0.00005 0.00006 0.00001 1.91600 A28 1.91332 -0.00001 0.00008 -0.00015 -0.00007 1.91324 A29 1.91601 -0.00001 -0.00006 0.00004 -0.00002 1.91600 A30 1.91322 0.00002 0.00011 0.00001 0.00012 1.91334 A31 1.89308 -0.00001 0.00000 -0.00011 -0.00010 1.89297 D1 -1.02868 0.00001 0.00106 0.00012 0.00118 -1.02749 D2 1.07657 0.00001 0.00090 0.00030 0.00120 1.07777 D3 -3.12881 0.00000 0.00093 0.00011 0.00104 -3.12777 D4 1.07444 0.00001 0.00115 -0.00007 0.00109 1.07553 D5 -3.10350 0.00000 0.00099 0.00012 0.00111 -3.10239 D6 -1.02569 -0.00001 0.00101 -0.00007 0.00094 -1.02475 D7 -3.11629 0.00002 0.00108 0.00010 0.00118 -3.11511 D8 -1.01104 0.00001 0.00092 0.00028 0.00120 -1.00984 D9 1.06677 0.00000 0.00094 0.00009 0.00103 1.06780 D10 1.02813 0.00000 -0.00096 0.00071 -0.00025 1.02788 D11 -1.07710 0.00000 -0.00080 0.00052 -0.00028 -1.07739 D12 3.12832 0.00000 -0.00084 0.00062 -0.00022 3.12810 D13 3.11577 -0.00001 -0.00098 0.00067 -0.00031 3.11546 D14 1.01054 -0.00001 -0.00083 0.00048 -0.00035 1.01019 D15 -1.06723 0.00000 -0.00087 0.00058 -0.00029 -1.06751 D16 -1.07496 0.00000 -0.00105 0.00086 -0.00020 -1.07515 D17 3.10299 0.00000 -0.00089 0.00066 -0.00023 3.10276 D18 1.02523 0.00000 -0.00093 0.00076 -0.00017 1.02506 D19 1.03759 0.00000 0.00012 0.00032 0.00044 1.03803 D20 3.14047 0.00000 -0.00005 0.00056 0.00051 3.14098 D21 -1.05262 0.00001 0.00005 0.00053 0.00059 -1.05203 D22 -3.14096 0.00000 0.00009 0.00034 0.00043 -3.14053 D23 -1.03807 0.00000 -0.00009 0.00058 0.00049 -1.03758 D24 1.05202 0.00001 0.00002 0.00056 0.00057 1.05259 D25 -1.05169 0.00000 0.00011 0.00033 0.00044 -1.05125 D26 1.05119 0.00000 -0.00007 0.00058 0.00051 1.05170 D27 3.14129 0.00001 0.00004 0.00055 0.00059 -3.14131 D28 1.10596 -0.00001 -0.00011 0.00019 0.00009 1.10605 D29 -1.10617 0.00000 0.00013 -0.00012 0.00001 -1.10616 D30 3.14141 0.00001 0.00004 0.00018 0.00022 -3.14156 D31 -3.11207 -0.00001 -0.00058 -0.00209 -0.00268 -3.11475 D32 1.07166 -0.00002 -0.00060 -0.00218 -0.00278 1.06888 D33 -1.02019 -0.00002 -0.00060 -0.00217 -0.00277 -1.02296 D34 -1.06934 0.00001 -0.00029 -0.00200 -0.00229 -1.07163 D35 3.11439 0.00001 -0.00031 -0.00209 -0.00239 3.11199 D36 1.02254 0.00001 -0.00031 -0.00208 -0.00238 1.02016 D37 1.05098 -0.00002 -0.00047 -0.00221 -0.00268 1.04830 D38 -1.04848 -0.00002 -0.00048 -0.00230 -0.00278 -1.05126 D39 -3.14032 -0.00002 -0.00048 -0.00229 -0.00277 3.14009 Item Value Threshold Converged? Maximum Force 0.000091 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.005349 0.000060 NO RMS Displacement 0.001290 0.000040 NO Predicted change in Energy=-2.108475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825559 -2.065487 0.007707 2 1 0 2.914942 -2.045904 0.029040 3 1 0 1.429981 -2.572212 0.885100 4 1 0 1.477525 -2.557912 -0.900923 5 6 0 1.826010 0.074636 1.242690 6 1 0 2.915391 0.046351 1.235971 7 1 0 1.477988 1.107744 1.214609 8 1 0 1.430768 -0.431529 2.120546 9 6 0 1.810773 0.073123 -1.226509 10 1 0 1.443461 -0.449525 -2.110275 11 1 0 1.444166 1.100062 -1.215917 12 1 0 2.900573 0.069784 -1.221581 13 6 0 -0.197609 -0.633241 -0.001887 14 1 0 -0.503268 0.420561 -0.029624 15 1 0 -0.503387 -1.133910 -0.929531 16 8 0 -0.592374 -1.299284 1.148452 17 1 0 -1.557536 -1.332570 1.206097 18 7 0 1.323209 -0.639082 0.007854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089768 0.000000 3 H 1.087691 1.793028 0.000000 4 H 1.090514 1.786939 1.786713 0.000000 5 C 2.470892 2.674960 2.700095 3.412745 0.000000 6 H 2.675111 2.415412 3.030911 3.662780 1.089769 7 H 3.412743 3.662774 3.694991 4.232317 1.090514 8 H 2.699956 3.030409 2.471609 3.694992 1.087681 9 C 2.469243 2.699235 3.406126 2.671967 2.469247 10 H 2.691316 3.048008 3.671274 2.430840 3.415181 11 H 3.415175 3.689201 4.230848 3.671663 2.691106 12 H 2.688157 2.457722 3.685226 3.005441 2.688372 13 C 2.478836 3.418267 2.682425 2.705309 2.478930 14 H 3.406650 4.215573 3.678432 3.681576 2.676562 15 H 2.677731 3.665456 3.016540 2.439797 3.406644 16 O 2.781145 3.756567 2.404084 3.173100 2.783006 17 H 3.663147 4.679463 3.250386 3.892633 3.664690 18 N 1.512279 2.124433 2.125548 2.128755 1.512291 6 7 8 9 10 6 H 0.000000 7 H 1.786936 0.000000 8 H 1.793028 1.786705 0.000000 9 C 2.699019 2.672124 3.406150 0.000000 10 H 3.689150 3.671667 4.230878 1.090468 0.000000 11 H 3.047387 2.430774 3.671231 1.090466 1.789161 12 H 2.457708 3.006016 3.685303 1.089817 1.783995 13 C 3.418319 2.705276 2.682726 2.456064 2.678089 14 H 3.664559 2.438384 3.014927 2.628314 2.979247 15 H 4.215502 3.680788 3.679302 2.626873 2.377552 16 O 3.758032 3.175620 2.406464 3.646787 3.935227 17 H 4.680747 3.894819 3.252392 4.386235 4.558956 18 N 2.124414 2.128759 2.125586 1.506190 2.129991 11 12 13 14 15 11 H 0.000000 12 H 1.783992 0.000000 13 C 2.678364 3.403033 0.000000 14 H 2.379393 3.623526 1.097586 0.000000 15 H 2.977518 3.622309 1.097585 1.796166 0.000000 16 O 3.936318 4.437577 1.386626 2.086545 2.086452 17 H 4.560051 5.266399 1.948766 2.389970 2.389897 18 N 2.129992 2.121811 1.520860 2.111934 2.111871 16 17 18 16 O 0.000000 17 H 0.967455 0.000000 18 N 2.325143 3.196155 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413551 -0.872572 -1.236361 2 1 0 1.319580 -1.477560 -1.209985 3 1 0 -0.473075 -1.502623 -1.236637 4 1 0 0.418668 -0.228604 -2.116417 5 6 0 0.415795 -0.875118 1.234529 6 1 0 1.321983 -1.479742 1.205425 7 1 0 0.422147 -0.232957 2.115897 8 1 0 -0.470616 -1.505455 1.234969 9 6 0 1.575099 0.921777 -0.000123 10 1 0 1.543984 1.545699 -0.893921 11 1 0 1.545854 1.543539 0.895239 12 1 0 2.482965 0.318886 -0.001798 13 6 0 -0.879660 0.841740 0.001933 14 1 0 -0.832365 1.469040 0.901351 15 1 0 -0.832452 1.472863 -0.894811 16 8 0 -1.939003 -0.052978 -0.000028 17 1 0 -2.782446 0.420914 0.001032 18 7 0 0.385584 -0.002162 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734687 2.7358692 2.7259546 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 286.0272107445 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001112 -0.000522 -0.000016 Ang= -0.14 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) = -289.393218969 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 -0.000004686 -0.000001895 -0.000001295 2 1 0.000013021 0.000003515 -0.000000460 3 1 0.000005518 -0.000003611 -0.000010253 4 1 0.000000180 -0.000004160 -0.000001703 5 6 -0.000015906 -0.000002275 -0.000022368 6 1 0.000011518 -0.000002904 0.000010373 7 1 0.000004534 0.000003852 0.000000968 8 1 -0.000007015 -0.000006015 0.000007618 9 6 0.000001283 0.000002062 0.000005655 10 1 -0.000000635 -0.000004410 -0.000002295 11 1 -0.000007080 0.000007636 0.000000922 12 1 0.000006367 0.000003820 -0.000000647 13 6 -0.000021291 0.000004483 -0.000052401 14 1 0.000004903 -0.000001536 0.000012291 15 1 0.000000608 -0.000011288 0.000006215 16 8 0.000018263 0.000014245 0.000034914 17 1 -0.000017517 0.000004998 -0.000000602 18 7 0.000007934 -0.000006518 0.000013069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052401 RMS 0.000011957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022489 RMS 0.000008282 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.57D-08 DEPred=-2.11D-07 R= 4.54D-01 Trust test= 4.54D-01 RLast= 8.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00344 0.00557 0.01303 Eigenvalues --- 0.04520 0.04901 0.04963 0.05607 0.05761 Eigenvalues --- 0.05849 0.05875 0.05878 0.05904 0.06122 Eigenvalues --- 0.06181 0.09931 0.13354 0.14446 0.14583 Eigenvalues --- 0.14926 0.15831 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16214 0.16345 0.17461 Eigenvalues --- 0.22009 0.27679 0.28487 0.28620 0.33591 Eigenvalues --- 0.35941 0.36974 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37252 0.37343 Eigenvalues --- 0.37492 0.41894 0.55317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.42021692D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.51538 0.36591 0.09927 0.01944 Iteration 1 RMS(Cart)= 0.00075153 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00001 -0.00002 0.00006 0.00004 2.05941 R2 2.05544 -0.00001 -0.00002 0.00003 0.00001 2.05544 R3 2.06077 0.00000 0.00001 0.00000 0.00001 2.06078 R4 2.85779 0.00001 0.00005 -0.00002 0.00003 2.85782 R5 2.05936 0.00001 -0.00002 0.00006 0.00004 2.05941 R6 2.06077 0.00000 0.00001 0.00000 0.00001 2.06078 R7 2.05542 0.00001 -0.00001 0.00004 0.00003 2.05545 R8 2.85782 -0.00001 0.00003 -0.00002 0.00001 2.85782 R9 2.06069 0.00000 -0.00001 0.00003 0.00002 2.06071 R10 2.06068 0.00001 0.00000 0.00003 0.00003 2.06071 R11 2.05945 0.00001 -0.00001 0.00003 0.00002 2.05948 R12 2.84629 0.00000 0.00002 0.00003 0.00005 2.84634 R13 2.07414 0.00000 0.00004 -0.00005 -0.00001 2.07412 R14 2.07414 0.00000 0.00004 -0.00005 -0.00001 2.07412 R15 2.62034 0.00002 -0.00003 0.00014 0.00011 2.62045 R16 2.87401 0.00002 -0.00027 0.00034 0.00008 2.87409 R17 1.82823 0.00002 0.00002 0.00001 0.00003 1.82825 A1 1.93493 0.00000 0.00006 -0.00008 -0.00002 1.93491 A2 1.92139 0.00000 -0.00004 0.00006 0.00001 1.92140 A3 1.89137 -0.00001 0.00004 -0.00009 -0.00005 1.89132 A4 1.92376 -0.00001 -0.00009 0.00009 0.00001 1.92377 A5 1.89497 0.00001 0.00000 0.00006 0.00006 1.89504 A6 1.89650 0.00000 0.00004 -0.00005 -0.00001 1.89650 A7 1.92139 0.00000 -0.00004 0.00006 0.00002 1.92140 A8 1.93494 0.00000 0.00005 -0.00008 -0.00004 1.93490 A9 1.89133 0.00001 0.00007 -0.00008 -0.00001 1.89133 A10 1.92376 0.00000 -0.00007 0.00009 0.00001 1.92377 A11 1.89649 0.00001 0.00005 -0.00004 0.00000 1.89650 A12 1.89502 -0.00001 -0.00005 0.00006 0.00001 1.89503 A13 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A14 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A15 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90552 A16 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A17 1.90553 0.00000 -0.00002 0.00000 -0.00001 1.90552 A18 1.89499 0.00000 0.00004 -0.00004 0.00001 1.89500 A19 1.91667 0.00001 -0.00010 0.00025 0.00015 1.91682 A20 1.98543 -0.00001 -0.00006 -0.00009 -0.00016 1.98527 A21 1.85701 -0.00001 0.00004 -0.00007 -0.00003 1.85699 A22 1.98529 0.00001 0.00004 -0.00005 -0.00001 1.98528 A23 1.85693 0.00001 0.00011 -0.00005 0.00006 1.85699 A24 1.85202 -0.00001 -0.00001 0.00000 -0.00002 1.85200 A25 1.92834 -0.00001 0.00004 -0.00015 -0.00011 1.92823 A26 1.91217 0.00000 -0.00007 0.00010 0.00003 1.91220 A27 1.91600 -0.00001 -0.00003 0.00001 -0.00002 1.91599 A28 1.91324 0.00002 0.00008 -0.00001 0.00007 1.91331 A29 1.91600 0.00001 -0.00002 0.00001 -0.00001 1.91599 A30 1.91334 -0.00001 0.00000 -0.00003 -0.00003 1.91331 A31 1.89297 0.00000 0.00005 -0.00009 -0.00004 1.89293 D1 -1.02749 0.00000 -0.00004 0.00036 0.00032 -1.02717 D2 1.07777 0.00000 -0.00013 0.00045 0.00032 1.07809 D3 -3.12777 0.00000 -0.00004 0.00034 0.00030 -3.12747 D4 1.07553 0.00000 0.00005 0.00025 0.00030 1.07583 D5 -3.10239 0.00000 -0.00004 0.00034 0.00030 -3.10210 D6 -1.02475 0.00000 0.00005 0.00023 0.00028 -1.02447 D7 -3.11511 0.00000 -0.00003 0.00037 0.00034 -3.11477 D8 -1.00984 0.00000 -0.00012 0.00046 0.00034 -1.00950 D9 1.06780 0.00000 -0.00003 0.00035 0.00032 1.06813 D10 1.02788 -0.00001 -0.00036 -0.00040 -0.00076 1.02712 D11 -1.07739 0.00000 -0.00027 -0.00049 -0.00075 -1.07814 D12 3.12810 0.00000 -0.00032 -0.00037 -0.00068 3.12742 D13 3.11546 -0.00001 -0.00034 -0.00040 -0.00075 3.11471 D14 1.01019 0.00000 -0.00025 -0.00049 -0.00074 1.00945 D15 -1.06751 0.00000 -0.00030 -0.00037 -0.00066 -1.06818 D16 -1.07515 -0.00001 -0.00043 -0.00029 -0.00072 -1.07588 D17 3.10276 0.00000 -0.00034 -0.00038 -0.00071 3.10205 D18 1.02506 0.00000 -0.00039 -0.00025 -0.00064 1.02442 D19 1.03803 0.00000 -0.00015 -0.00009 -0.00024 1.03779 D20 3.14098 0.00000 -0.00027 0.00005 -0.00023 3.14075 D21 -1.05203 -0.00001 -0.00026 -0.00004 -0.00029 -1.05232 D22 -3.14053 0.00000 -0.00016 -0.00010 -0.00026 -3.14079 D23 -1.03758 0.00000 -0.00029 0.00004 -0.00025 -1.03783 D24 1.05259 -0.00001 -0.00027 -0.00005 -0.00031 1.05228 D25 -1.05125 0.00000 -0.00016 -0.00009 -0.00025 -1.05150 D26 1.05170 0.00000 -0.00028 0.00004 -0.00024 1.05146 D27 -3.14131 -0.00001 -0.00027 -0.00004 -0.00031 3.14157 D28 1.10605 0.00001 -0.00010 0.00010 0.00000 1.10605 D29 -1.10616 0.00000 0.00006 -0.00013 -0.00007 -1.10623 D30 -3.14156 -0.00001 -0.00009 -0.00004 -0.00013 3.14150 D31 -3.11475 0.00000 0.00100 0.00038 0.00139 -3.11336 D32 1.06888 0.00000 0.00105 0.00029 0.00133 1.07021 D33 -1.02296 0.00000 0.00104 0.00034 0.00138 -1.02157 D34 -1.07163 0.00001 0.00096 0.00062 0.00158 -1.07005 D35 3.11199 0.00001 0.00101 0.00052 0.00152 3.11352 D36 1.02016 0.00001 0.00100 0.00058 0.00158 1.02174 D37 1.04830 0.00002 0.00106 0.00053 0.00159 1.04989 D38 -1.05126 0.00002 0.00110 0.00043 0.00153 -1.04972 D39 3.14009 0.00002 0.00110 0.00049 0.00159 -3.14151 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.002904 0.000060 NO RMS Displacement 0.000752 0.000040 NO Predicted change in Energy=-9.214160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825796 -2.065552 0.007348 2 1 0 2.915191 -2.045747 0.029031 3 1 0 1.430069 -2.572676 0.884448 4 1 0 1.478140 -2.557730 -0.901570 5 6 0 1.825866 0.074354 1.242784 6 1 0 2.915259 0.045574 1.236475 7 1 0 1.478305 1.107619 1.214519 8 1 0 1.430095 -0.431604 2.120537 9 6 0 1.810705 0.073331 -1.226436 10 1 0 1.443689 -0.449349 -2.110322 11 1 0 1.443708 1.100146 -1.215765 12 1 0 2.900517 0.070388 -1.221359 13 6 0 -0.197646 -0.633506 -0.001994 14 1 0 -0.503362 0.420238 -0.030968 15 1 0 -0.503422 -1.135446 -0.928945 16 8 0 -0.592384 -1.298038 1.149297 17 1 0 -1.557566 -1.331179 1.206942 18 7 0 1.323212 -0.639212 0.007795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089791 0.000000 3 H 1.087695 1.793036 0.000000 4 H 1.090520 1.786970 1.786727 0.000000 5 C 2.470932 2.674819 2.700339 3.412775 0.000000 6 H 2.674797 2.414859 3.030667 3.662477 1.089791 7 H 3.412775 3.662478 3.695382 4.232330 1.090520 8 H 2.700359 3.030737 2.472268 3.695382 1.087695 9 C 2.469265 2.699367 3.406181 2.671819 2.469267 10 H 2.691216 3.048055 3.671151 2.430543 3.415207 11 H 3.415207 3.689366 4.230922 3.671506 2.691236 12 H 2.688306 2.457991 3.685435 3.005400 2.688288 13 C 2.478944 3.418354 2.682465 2.705574 2.478940 14 H 3.406700 4.215589 3.678815 3.681385 2.677196 15 H 2.677125 3.665144 3.015363 2.439309 3.406700 16 O 2.782216 3.757280 2.405237 3.174893 2.782110 17 H 3.664078 4.680132 3.251351 3.894324 3.663935 18 N 1.512296 2.124427 2.125611 2.128769 1.512295 6 7 8 9 10 6 H 0.000000 7 H 1.786969 0.000000 8 H 1.793036 1.786730 0.000000 9 C 2.699397 2.671798 3.406179 0.000000 10 H 3.689379 3.671500 4.230918 1.090481 0.000000 11 H 3.048125 2.430541 3.671152 1.090481 1.789180 12 H 2.458004 3.005336 3.685433 1.089828 1.784021 13 C 3.418353 2.705593 2.682433 2.456085 2.678235 14 H 3.665208 2.439412 3.015438 2.627621 2.978406 15 H 4.215594 3.681443 3.678753 2.627704 2.378575 16 O 3.757187 3.174775 2.405086 3.646861 3.935858 17 H 4.680008 3.894137 3.251155 4.386254 4.559538 18 N 2.124429 2.128769 2.125608 1.506218 2.130019 11 12 13 14 15 11 H 0.000000 12 H 1.784020 0.000000 13 C 2.678214 3.403078 0.000000 14 H 2.378465 3.622958 1.097579 0.000000 15 H 2.978498 3.623030 1.097579 1.796251 0.000000 16 O 3.935794 4.437675 1.386684 2.086486 2.086490 17 H 4.559439 5.266454 1.948757 2.389818 2.389883 18 N 2.130019 2.121849 1.520901 2.111945 2.111947 16 17 18 16 O 0.000000 17 H 0.967469 0.000000 18 N 2.325207 3.196194 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414793 -0.873963 -1.235380 2 1 0 1.320697 -1.479100 -1.207246 3 1 0 -0.471937 -1.503875 -1.236029 4 1 0 0.421079 -0.230957 -2.116141 5 6 0 0.414651 -0.873728 1.235551 6 1 0 1.320530 -1.478912 1.207613 7 1 0 0.420890 -0.230554 2.116189 8 1 0 -0.472107 -1.503601 1.236239 9 6 0 1.575086 0.921831 -0.000020 10 1 0 1.544925 1.544584 -0.894681 11 1 0 1.544804 1.544783 0.894499 12 1 0 2.482992 0.318977 0.000109 13 6 0 -0.879693 0.841750 -0.000148 14 1 0 -0.832516 1.471039 0.897877 15 1 0 -0.832501 1.470751 -0.898374 16 8 0 -1.939064 -0.053026 -0.000009 17 1 0 -2.782476 0.420950 -0.000009 18 7 0 0.385587 -0.002173 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733206 2.7357599 2.7258440 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 286.0223411051 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000589 0.000297 -0.000004 Ang= 0.08 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) = -289.393219050 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000000052 0.000011501 -0.000002747 2 1 -0.000003120 -0.000004975 -0.000001296 3 1 -0.000000715 0.000003860 -0.000001578 4 1 0.000002637 -0.000002053 0.000002680 5 6 0.000000917 -0.000003303 -0.000010052 6 1 -0.000003077 0.000003727 0.000002612 7 1 0.000002153 -0.000001305 0.000003355 8 1 0.000000016 0.000000617 -0.000004730 9 6 0.000000147 -0.000003745 0.000006399 10 1 0.000000183 -0.000000279 0.000003331 11 1 0.000000540 -0.000003168 0.000002047 12 1 -0.000001292 0.000000598 -0.000001593 13 6 -0.000008497 -0.000001946 0.000006018 14 1 0.000003842 -0.000000191 0.000000624 15 1 0.000004229 -0.000000251 0.000000476 16 8 0.000013157 0.000003382 -0.000009709 17 1 -0.000005316 -0.000001536 0.000002324 18 7 -0.000005753 -0.000000935 0.000001837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013157 RMS 0.000004257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011646 RMS 0.000003477 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.11D-08 DEPred=-9.21D-08 R= 8.80D-01 Trust test= 8.80D-01 RLast= 5.16D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00353 0.00584 0.01303 Eigenvalues --- 0.04483 0.04906 0.04951 0.05586 0.05760 Eigenvalues --- 0.05849 0.05875 0.05882 0.05930 0.06081 Eigenvalues --- 0.06213 0.09771 0.13354 0.14443 0.14715 Eigenvalues --- 0.15255 0.15896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16146 0.16289 0.16503 0.17446 Eigenvalues --- 0.21419 0.27781 0.28605 0.28679 0.35079 Eigenvalues --- 0.36247 0.36800 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37254 0.37345 Eigenvalues --- 0.37479 0.42557 0.55139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.14011187D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85288 0.09141 0.05216 0.00660 -0.00305 Iteration 1 RMS(Cart)= 0.00005780 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 0.00000 -0.00001 0.00001 -0.00001 2.05940 R2 2.05544 0.00000 -0.00001 0.00000 -0.00001 2.05544 R3 2.06078 0.00000 -0.00001 0.00000 -0.00001 2.06078 R4 2.85782 -0.00001 -0.00001 -0.00001 -0.00002 2.85780 R5 2.05941 0.00000 -0.00001 0.00001 -0.00001 2.05940 R6 2.06078 0.00000 -0.00001 0.00000 -0.00001 2.06078 R7 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 R8 2.85782 -0.00001 -0.00001 -0.00001 -0.00002 2.85780 R9 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R10 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R11 2.05948 0.00000 -0.00001 0.00001 0.00000 2.05947 R12 2.84634 -0.00001 -0.00003 -0.00001 -0.00004 2.84630 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62045 -0.00001 -0.00004 0.00001 -0.00003 2.62042 R16 2.87409 -0.00001 -0.00002 0.00001 0.00000 2.87408 R17 1.82825 0.00001 -0.00001 0.00002 0.00001 1.82826 A1 1.93491 0.00000 0.00001 -0.00001 -0.00001 1.93490 A2 1.92140 0.00000 -0.00001 -0.00002 -0.00002 1.92138 A3 1.89132 0.00001 0.00001 0.00003 0.00005 1.89137 A4 1.92377 0.00000 -0.00001 -0.00001 -0.00001 1.92375 A5 1.89504 -0.00001 -0.00001 -0.00002 -0.00004 1.89500 A6 1.89650 0.00001 0.00001 0.00003 0.00003 1.89653 A7 1.92140 0.00000 -0.00001 -0.00001 -0.00002 1.92138 A8 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A9 1.89133 0.00001 0.00001 0.00003 0.00004 1.89137 A10 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92376 A11 1.89650 0.00001 0.00000 0.00003 0.00003 1.89653 A12 1.89503 -0.00001 -0.00001 -0.00002 -0.00003 1.89500 A13 1.92409 0.00000 0.00000 0.00000 0.00001 1.92410 A14 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A15 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A18 1.89500 0.00000 0.00000 0.00003 0.00003 1.89503 A19 1.91682 0.00000 -0.00005 0.00006 0.00002 1.91684 A20 1.98527 0.00001 0.00004 -0.00001 0.00003 1.98530 A21 1.85699 0.00000 -0.00001 -0.00001 -0.00002 1.85697 A22 1.98528 0.00000 0.00003 -0.00001 0.00002 1.98530 A23 1.85699 0.00000 -0.00001 -0.00001 -0.00002 1.85697 A24 1.85200 -0.00001 0.00000 -0.00002 -0.00003 1.85198 A25 1.92823 0.00000 0.00004 0.00000 0.00004 1.92827 A26 1.91220 0.00000 -0.00001 0.00001 0.00000 1.91220 A27 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A28 1.91331 0.00000 -0.00001 0.00000 -0.00001 1.91330 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.91331 0.00000 0.00000 0.00000 0.00000 1.91331 A31 1.89293 0.00000 0.00001 0.00000 0.00002 1.89295 D1 -1.02717 0.00000 -0.00004 0.00001 -0.00003 -1.02720 D2 1.07809 0.00000 -0.00004 0.00001 -0.00003 1.07806 D3 -3.12747 0.00000 -0.00003 0.00001 -0.00002 -3.12749 D4 1.07583 0.00000 -0.00003 0.00000 -0.00003 1.07580 D5 -3.10210 0.00000 -0.00003 0.00000 -0.00003 -3.10213 D6 -1.02447 0.00000 -0.00002 0.00000 -0.00002 -1.02449 D7 -3.11477 0.00000 -0.00004 -0.00001 -0.00005 -3.11481 D8 -1.00950 0.00000 -0.00004 -0.00001 -0.00005 -1.00955 D9 1.06813 0.00000 -0.00003 -0.00001 -0.00004 1.06809 D10 1.02712 0.00000 0.00006 0.00001 0.00007 1.02719 D11 -1.07814 0.00000 0.00006 0.00001 0.00008 -1.07807 D12 3.12742 0.00000 0.00005 0.00001 0.00006 3.12748 D13 3.11471 0.00000 0.00006 0.00003 0.00009 3.11480 D14 1.00945 0.00000 0.00006 0.00003 0.00009 1.00954 D15 -1.06818 0.00000 0.00005 0.00003 0.00008 -1.06810 D16 -1.07588 0.00000 0.00005 0.00002 0.00007 -1.07581 D17 3.10205 0.00000 0.00005 0.00002 0.00007 3.10212 D18 1.02442 0.00000 0.00004 0.00002 0.00006 1.02448 D19 1.03779 0.00000 0.00001 0.00001 0.00002 1.03781 D20 3.14075 0.00000 0.00000 0.00001 0.00002 3.14077 D21 -1.05232 0.00000 0.00001 0.00001 0.00002 -1.05230 D22 -3.14079 0.00000 0.00002 -0.00001 0.00001 -3.14078 D23 -1.03783 0.00000 0.00001 0.00000 0.00001 -1.03782 D24 1.05228 0.00000 0.00001 0.00000 0.00001 1.05229 D25 -1.05150 0.00000 0.00001 0.00000 0.00002 -1.05149 D26 1.05146 0.00000 0.00001 0.00001 0.00001 1.05148 D27 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D28 1.10605 0.00000 0.00000 0.00003 0.00003 1.10608 D29 -1.10623 -0.00001 0.00001 -0.00004 -0.00003 -1.10626 D30 3.14150 0.00000 0.00001 0.00000 0.00000 3.14150 D31 -3.11336 0.00000 -0.00006 -0.00003 -0.00009 -3.11345 D32 1.07021 0.00000 -0.00005 -0.00004 -0.00008 1.07013 D33 -1.02157 0.00000 -0.00005 -0.00003 -0.00009 -1.02166 D34 -1.07005 0.00000 -0.00012 0.00003 -0.00009 -1.07014 D35 3.11352 0.00000 -0.00011 0.00002 -0.00009 3.11343 D36 1.02174 0.00000 -0.00012 0.00003 -0.00009 1.02165 D37 1.04989 0.00000 -0.00010 0.00000 -0.00010 1.04980 D38 -1.04972 0.00000 -0.00008 -0.00001 -0.00009 -1.04981 D39 -3.14151 0.00000 -0.00009 0.00000 -0.00009 3.14158 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000192 0.000060 NO RMS Displacement 0.000058 0.000040 NO Predicted change in Energy=-2.592674D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825770 -2.065533 0.007360 2 1 0 2.915163 -2.045795 0.029019 3 1 0 1.430038 -2.572597 0.884486 4 1 0 1.478087 -2.557760 -0.901518 5 6 0 1.825863 0.074372 1.242759 6 1 0 2.915253 0.045664 1.236460 7 1 0 1.478255 1.107620 1.214555 8 1 0 1.430123 -0.431634 2.120493 9 6 0 1.810718 0.073313 -1.226432 10 1 0 1.443680 -0.449370 -2.110302 11 1 0 1.443738 1.100130 -1.215757 12 1 0 2.900529 0.070354 -1.221378 13 6 0 -0.197647 -0.633485 -0.001998 14 1 0 -0.503337 0.420269 -0.030892 15 1 0 -0.503401 -1.135355 -0.928992 16 8 0 -0.592344 -1.298105 1.149236 17 1 0 -1.557526 -1.331281 1.206934 18 7 0 1.323210 -0.639198 0.007786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 H 1.087690 1.793026 0.000000 4 H 1.090518 1.786951 1.786712 0.000000 5 C 2.470912 2.674854 2.700274 3.412768 0.000000 6 H 2.674849 2.414977 3.030684 3.662542 1.089787 7 H 3.412768 3.662543 3.695304 4.232348 1.090518 8 H 2.700277 3.030696 2.472132 3.695303 1.087690 9 C 2.469237 2.699365 3.406132 2.671845 2.469237 10 H 2.691184 3.048037 3.671109 2.430567 3.415170 11 H 3.415170 3.689363 4.230855 3.671524 2.691189 12 H 2.688293 2.458006 3.685404 3.005435 2.688288 13 C 2.478925 3.418357 2.682419 2.705560 2.478925 14 H 3.406672 4.215590 3.678737 3.681398 2.677126 15 H 2.677130 3.665142 3.015386 2.439321 3.406672 16 O 2.782104 3.757197 2.405089 3.174745 2.782115 17 H 3.663987 4.680060 3.251211 3.894197 3.663941 18 N 1.512283 2.124448 2.125571 2.128779 1.512283 6 7 8 9 10 6 H 0.000000 7 H 1.786951 0.000000 8 H 1.793026 1.786713 0.000000 9 C 2.699370 2.671842 3.406131 0.000000 10 H 3.689364 3.671523 4.230854 1.090477 0.000000 11 H 3.048052 2.430568 3.671110 1.090477 1.789179 12 H 2.458006 3.005420 3.685402 1.089827 1.784015 13 C 3.418358 2.705567 2.682414 2.456080 2.678208 14 H 3.665143 2.439323 3.015371 2.627650 2.978437 15 H 4.215589 3.681398 3.678736 2.627641 2.378485 16 O 3.757202 3.174769 2.405096 3.646819 3.935776 17 H 4.680022 3.894132 3.251154 4.386254 4.559502 18 N 2.124448 2.128779 2.125569 1.506197 2.129987 11 12 13 14 15 11 H 0.000000 12 H 1.784015 0.000000 13 C 2.678204 3.403083 0.000000 14 H 2.378491 3.622982 1.097578 0.000000 15 H 2.978419 3.622978 1.097579 1.796260 0.000000 16 O 3.935778 4.437640 1.386667 2.086488 2.086487 17 H 4.559471 5.266454 1.948771 2.389865 2.389926 18 N 2.129987 2.121849 1.520899 2.111928 2.111927 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325170 3.196182 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414704 -0.873907 -1.235403 2 1 0 1.320596 -1.479061 -1.207401 3 1 0 -0.472031 -1.503803 -1.235974 4 1 0 0.420903 -0.230900 -2.116160 5 6 0 0.414704 -0.873758 1.235509 6 1 0 1.320591 -1.478923 1.207576 7 1 0 0.420912 -0.230646 2.116189 8 1 0 -0.472037 -1.503647 1.236158 9 6 0 1.575090 0.921797 -0.000055 10 1 0 1.544869 1.544586 -0.894684 11 1 0 1.544864 1.544701 0.894494 12 1 0 2.482996 0.318947 -0.000013 13 6 0 -0.879686 0.841764 -0.000051 14 1 0 -0.832480 1.470949 0.898044 15 1 0 -0.832470 1.470850 -0.898216 16 8 0 -1.939027 -0.053022 -0.000009 17 1 0 -2.782470 0.420908 0.000042 18 7 0 0.385586 -0.002167 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734026 2.7358118 2.7259084 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 286.0246922880 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000017 0.000004 Ang= 0.00 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) = -289.393219052 A.U. after 6 cycles NFock= 6 Conv=0.91D-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 -0.000000895 0.000002973 0.000001709 2 1 -0.000000368 0.000000018 -0.000000440 3 1 0.000000256 -0.000000653 -0.000000143 4 1 0.000000109 -0.000000026 -0.000000128 5 6 -0.000000787 -0.000003089 -0.000001775 6 1 -0.000000403 0.000000379 -0.000000265 7 1 0.000000064 0.000000137 0.000000028 8 1 0.000000236 0.000000549 0.000000518 9 6 -0.000001502 0.000000116 -0.000000105 10 1 0.000000176 0.000000320 -0.000000237 11 1 0.000000181 0.000000017 -0.000000368 12 1 -0.000000574 -0.000000089 0.000000071 13 6 -0.000001474 0.000000889 -0.000001495 14 1 0.000000482 -0.000000655 0.000000523 15 1 0.000000532 -0.000000175 0.000000836 16 8 0.000000618 -0.000000458 0.000000549 17 1 -0.000000198 0.000000012 0.000000139 18 7 0.000003548 -0.000000266 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000000980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002443 RMS 0.000000499 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.54D-09 DEPred=-2.59D-09 R= 9.79D-01 Trust test= 9.79D-01 RLast= 3.98D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00353 0.00583 0.01304 Eigenvalues --- 0.04499 0.04905 0.04984 0.05551 0.05773 Eigenvalues --- 0.05849 0.05875 0.05882 0.05991 0.06010 Eigenvalues --- 0.06213 0.09473 0.13354 0.14437 0.14712 Eigenvalues --- 0.15246 0.15904 0.15935 0.16000 0.16000 Eigenvalues --- 0.16000 0.16181 0.16285 0.17031 0.18048 Eigenvalues --- 0.21422 0.27560 0.28607 0.29048 0.34130 Eigenvalues --- 0.36229 0.36771 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37331 0.37349 Eigenvalues --- 0.37516 0.42984 0.55095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.85508579D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.00842 -0.00606 0.00016 -0.00140 -0.00113 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R2 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R3 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R4 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R9 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R10 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R11 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R12 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R16 2.87408 0.00000 0.00000 0.00000 0.00000 2.87409 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A2 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A3 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A4 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A5 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A6 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A7 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A8 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A9 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A10 1.92376 0.00000 0.00000 0.00000 0.00000 1.92375 A11 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A12 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A13 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A14 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A15 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A18 1.89503 0.00000 0.00000 0.00000 0.00000 1.89502 A19 1.91684 0.00000 0.00000 0.00001 0.00001 1.91684 A20 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A21 1.85697 0.00000 0.00000 0.00000 0.00000 1.85696 A22 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A23 1.85697 0.00000 0.00000 0.00000 0.00000 1.85696 A24 1.85198 0.00000 0.00000 0.00000 0.00000 1.85197 A25 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A26 1.91220 0.00000 0.00000 0.00000 0.00000 1.91219 A27 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A28 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.91331 0.00000 0.00000 0.00000 0.00000 1.91330 A31 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 D1 -1.02720 0.00000 0.00000 0.00000 -0.00001 -1.02721 D2 1.07806 0.00000 0.00000 0.00000 0.00000 1.07806 D3 -3.12749 0.00000 0.00000 0.00000 0.00000 -3.12749 D4 1.07580 0.00000 -0.00001 0.00000 0.00000 1.07579 D5 -3.10213 0.00000 0.00000 0.00001 0.00000 -3.10213 D6 -1.02449 0.00000 0.00000 0.00001 0.00000 -1.02449 D7 -3.11481 0.00000 0.00000 0.00000 0.00000 -3.11482 D8 -1.00955 0.00000 0.00000 0.00001 0.00000 -1.00955 D9 1.06809 0.00000 0.00000 0.00001 0.00000 1.06809 D10 1.02719 0.00000 0.00001 0.00000 0.00001 1.02720 D11 -1.07807 0.00000 0.00000 0.00000 0.00000 -1.07806 D12 3.12748 0.00000 0.00001 0.00000 0.00001 3.12748 D13 3.11480 0.00000 0.00001 0.00000 0.00001 3.11481 D14 1.00954 0.00000 0.00000 -0.00001 0.00000 1.00954 D15 -1.06810 0.00000 0.00001 -0.00001 0.00000 -1.06810 D16 -1.07581 0.00000 0.00001 0.00000 0.00001 -1.07580 D17 3.10212 0.00000 0.00001 -0.00001 0.00000 3.10212 D18 1.02448 0.00000 0.00001 -0.00001 0.00000 1.02448 D19 1.03781 0.00000 0.00000 0.00000 0.00000 1.03781 D20 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D21 -1.05230 0.00000 0.00000 0.00000 0.00000 -1.05230 D22 -3.14078 0.00000 0.00000 0.00001 0.00001 -3.14078 D23 -1.03782 0.00000 0.00000 0.00001 0.00001 -1.03781 D24 1.05229 0.00000 0.00000 0.00001 0.00001 1.05230 D25 -1.05149 0.00000 0.00000 0.00000 0.00000 -1.05148 D26 1.05148 0.00000 0.00000 0.00000 0.00001 1.05148 D27 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D28 1.10608 0.00000 0.00000 0.00000 0.00000 1.10608 D29 -1.10626 0.00000 0.00000 -0.00001 -0.00001 -1.10627 D30 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D31 -3.11345 0.00000 0.00000 0.00000 -0.00001 -3.11345 D32 1.07013 0.00000 0.00000 0.00000 0.00000 1.07013 D33 -1.02166 0.00000 0.00000 0.00000 0.00000 -1.02166 D34 -1.07014 0.00000 0.00000 0.00000 0.00000 -1.07014 D35 3.11343 0.00000 0.00000 0.00001 0.00001 3.11344 D36 1.02165 0.00000 0.00000 0.00000 0.00000 1.02165 D37 1.04980 0.00000 0.00000 0.00000 0.00000 1.04979 D38 -1.04981 0.00000 0.00000 0.00000 0.00000 -1.04981 D39 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-6.048759D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5123 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5062 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3867 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5209 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8617 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0871 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.3674 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.223 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.5756 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.663 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0871 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.8616 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.3675 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2231 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.663 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.5755 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2427 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.8183 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.1772 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.8182 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.1772 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.577 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.8266 -DE/DX = 0.0 ! ! A20 A(14,13,16) 113.7494 -DE/DX = 0.0 ! ! A21 A(14,13,18) 106.3964 -DE/DX = 0.0 ! ! A22 A(15,13,16) 113.7493 -DE/DX = 0.0 ! ! A23 A(15,13,18) 106.3963 -DE/DX = 0.0 ! ! A24 A(16,13,18) 106.1104 -DE/DX = 0.0 ! ! A25 A(13,16,17) 110.4819 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.5608 -DE/DX = 0.0 ! ! A27 A(1,18,9) 109.778 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.6243 -DE/DX = 0.0 ! ! A29 A(5,18,9) 109.778 -DE/DX = 0.0 ! ! A30 A(5,18,13) 109.6243 -DE/DX = 0.0 ! ! A31 A(9,18,13) 108.4581 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -58.8543 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 61.7682 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -179.1917 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 61.6387 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -177.7389 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -58.6988 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -178.4657 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -57.8432 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 61.1969 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 58.8537 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -61.7687 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 179.1911 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 178.4651 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 57.8427 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -61.1975 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -61.6392 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 177.7384 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 58.6983 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 59.462 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 179.953 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.2924 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.9536 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.4626 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 60.2919 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -60.2458 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.2452 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -180.0003 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) 63.3738 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) -63.3842 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) 179.9949 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) -178.3874 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 61.3138 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -58.5368 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -61.3146 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) 178.3866 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 58.536 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 60.1489 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -60.1499 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825770 -2.065533 0.007360 2 1 0 2.915163 -2.045795 0.029019 3 1 0 1.430038 -2.572597 0.884486 4 1 0 1.478087 -2.557760 -0.901518 5 6 0 1.825863 0.074372 1.242759 6 1 0 2.915253 0.045664 1.236460 7 1 0 1.478255 1.107620 1.214555 8 1 0 1.430123 -0.431634 2.120493 9 6 0 1.810718 0.073313 -1.226432 10 1 0 1.443680 -0.449370 -2.110302 11 1 0 1.443738 1.100130 -1.215757 12 1 0 2.900529 0.070354 -1.221378 13 6 0 -0.197647 -0.633485 -0.001998 14 1 0 -0.503337 0.420269 -0.030892 15 1 0 -0.503401 -1.135355 -0.928992 16 8 0 -0.592344 -1.298105 1.149236 17 1 0 -1.557526 -1.331281 1.206934 18 7 0 1.323210 -0.639198 0.007786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 H 1.087690 1.793026 0.000000 4 H 1.090518 1.786951 1.786712 0.000000 5 C 2.470912 2.674854 2.700274 3.412768 0.000000 6 H 2.674849 2.414977 3.030684 3.662542 1.089787 7 H 3.412768 3.662543 3.695304 4.232348 1.090518 8 H 2.700277 3.030696 2.472132 3.695303 1.087690 9 C 2.469237 2.699365 3.406132 2.671845 2.469237 10 H 2.691184 3.048037 3.671109 2.430567 3.415170 11 H 3.415170 3.689363 4.230855 3.671524 2.691189 12 H 2.688293 2.458006 3.685404 3.005435 2.688288 13 C 2.478925 3.418357 2.682419 2.705560 2.478925 14 H 3.406672 4.215590 3.678737 3.681398 2.677126 15 H 2.677130 3.665142 3.015386 2.439321 3.406672 16 O 2.782104 3.757197 2.405089 3.174745 2.782115 17 H 3.663987 4.680060 3.251211 3.894197 3.663941 18 N 1.512283 2.124448 2.125571 2.128779 1.512283 6 7 8 9 10 6 H 0.000000 7 H 1.786951 0.000000 8 H 1.793026 1.786713 0.000000 9 C 2.699370 2.671842 3.406131 0.000000 10 H 3.689364 3.671523 4.230854 1.090477 0.000000 11 H 3.048052 2.430568 3.671110 1.090477 1.789179 12 H 2.458006 3.005420 3.685402 1.089827 1.784015 13 C 3.418358 2.705567 2.682414 2.456080 2.678208 14 H 3.665143 2.439323 3.015371 2.627650 2.978437 15 H 4.215589 3.681398 3.678736 2.627641 2.378485 16 O 3.757202 3.174769 2.405096 3.646819 3.935776 17 H 4.680022 3.894132 3.251154 4.386254 4.559502 18 N 2.124448 2.128779 2.125569 1.506197 2.129987 11 12 13 14 15 11 H 0.000000 12 H 1.784015 0.000000 13 C 2.678204 3.403083 0.000000 14 H 2.378491 3.622982 1.097578 0.000000 15 H 2.978419 3.622978 1.097579 1.796260 0.000000 16 O 3.935778 4.437640 1.386667 2.086488 2.086487 17 H 4.559471 5.266454 1.948771 2.389865 2.389926 18 N 2.129987 2.121849 1.520899 2.111928 2.111927 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325170 3.196182 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414704 -0.873907 -1.235403 2 1 0 1.320596 -1.479061 -1.207401 3 1 0 -0.472031 -1.503803 -1.235974 4 1 0 0.420903 -0.230900 -2.116160 5 6 0 0.414704 -0.873758 1.235509 6 1 0 1.320591 -1.478923 1.207576 7 1 0 0.420912 -0.230646 2.116189 8 1 0 -0.472037 -1.503647 1.236158 9 6 0 1.575090 0.921797 -0.000055 10 1 0 1.544869 1.544586 -0.894684 11 1 0 1.544864 1.544701 0.894494 12 1 0 2.482996 0.318947 -0.000013 13 6 0 -0.879686 0.841764 -0.000051 14 1 0 -0.832480 1.470949 0.898044 15 1 0 -0.832470 1.470850 -0.898216 16 8 0 -1.939027 -0.053022 -0.000009 17 1 0 -2.782470 0.420908 0.000042 18 7 0 0.385586 -0.002167 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734026 2.7358118 2.7259084 ********************************************************************** 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 -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91705 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06476 0.29041 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16078 1.24947 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41965 1.44995 1.56041 1.62154 Alpha virt. eigenvalues -- 1.62394 1.63680 1.64524 1.65712 1.67053 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76667 1.79020 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92635 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15815 2.21488 Alpha virt. eigenvalues -- 2.23424 2.23955 2.35181 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47492 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71337 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83452 2.98218 3.04609 3.05590 Alpha virt. eigenvalues -- 3.07431 3.21437 3.22077 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31199 3.32484 3.83873 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34326 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939499 0.390355 0.390759 0.387622 -0.046388 -0.003538 2 H 0.390355 0.505810 -0.021765 -0.024496 -0.003538 0.003266 3 H 0.390759 -0.021765 0.467675 -0.021473 -0.002389 -0.000407 4 H 0.387622 -0.024496 -0.021473 0.510637 0.003830 0.000046 5 C -0.046388 -0.003538 -0.002389 0.003830 4.939499 0.390355 6 H -0.003538 0.003266 -0.000407 0.000046 0.390355 0.505809 7 H 0.003830 0.000046 0.000030 -0.000202 0.387622 -0.024496 8 H -0.002389 -0.000407 0.002611 0.000030 0.390759 -0.021765 9 C -0.042129 -0.003228 0.003522 -0.002980 -0.042128 -0.003228 10 H -0.003441 -0.000392 0.000012 0.003296 0.004010 0.000021 11 H 0.004010 0.000021 -0.000179 0.000014 -0.003441 -0.000392 12 H -0.003016 0.003154 0.000018 -0.000422 -0.003016 0.003154 13 C -0.038960 0.003904 -0.005758 -0.002214 -0.038959 0.003904 14 H 0.005102 -0.000136 0.000275 -0.000080 -0.007941 -0.000082 15 H -0.007941 -0.000082 -0.000192 0.004100 0.005102 -0.000136 16 O -0.002415 0.000195 0.010293 -0.000690 -0.002415 0.000195 17 H 0.000177 0.000000 -0.000243 -0.000026 0.000177 0.000000 18 N 0.228409 -0.029382 -0.027521 -0.029483 0.228407 -0.029382 7 8 9 10 11 12 1 C 0.003830 -0.002389 -0.042129 -0.003441 0.004010 -0.003016 2 H 0.000046 -0.000407 -0.003228 -0.000392 0.000021 0.003154 3 H 0.000030 0.002611 0.003522 0.000012 -0.000179 0.000018 4 H -0.000202 0.000030 -0.002980 0.003296 0.000014 -0.000422 5 C 0.387622 0.390759 -0.042128 0.004010 -0.003441 -0.003016 6 H -0.024496 -0.021765 -0.003228 0.000021 -0.000392 0.003154 7 H 0.510638 -0.021473 -0.002980 0.000014 0.003296 -0.000422 8 H -0.021473 0.467676 0.003522 -0.000179 0.000012 0.000018 9 C -0.002980 0.003522 4.919856 0.389000 0.389000 0.392238 10 H 0.000014 -0.000179 0.389000 0.502754 -0.023731 -0.022780 11 H 0.003296 0.000012 0.389000 -0.023731 0.502754 -0.022780 12 H -0.000422 0.000018 0.392238 -0.022780 -0.022780 0.493765 13 C -0.002214 -0.005758 -0.041646 -0.003426 -0.003426 0.003578 14 H 0.004100 -0.000192 -0.001168 -0.000774 0.004545 -0.000104 15 H -0.000080 0.000275 -0.001167 0.004545 -0.000774 -0.000104 16 O -0.000690 0.010293 0.002133 0.000007 0.000007 -0.000078 17 H -0.000026 -0.000243 -0.000130 -0.000003 -0.000003 0.000004 18 N -0.029482 -0.027521 0.240339 -0.028894 -0.028894 -0.028206 13 14 15 16 17 18 1 C -0.038960 0.005102 -0.007941 -0.002415 0.000177 0.228409 2 H 0.003904 -0.000136 -0.000082 0.000195 0.000000 -0.029382 3 H -0.005758 0.000275 -0.000192 0.010293 -0.000243 -0.027521 4 H -0.002214 -0.000080 0.004100 -0.000690 -0.000026 -0.029483 5 C -0.038959 -0.007941 0.005102 -0.002415 0.000177 0.228407 6 H 0.003904 -0.000082 -0.000136 0.000195 0.000000 -0.029382 7 H -0.002214 0.004100 -0.000080 -0.000690 -0.000026 -0.029482 8 H -0.005758 -0.000192 0.000275 0.010293 -0.000243 -0.027521 9 C -0.041646 -0.001168 -0.001167 0.002133 -0.000130 0.240339 10 H -0.003426 -0.000774 0.004545 0.000007 -0.000003 -0.028894 11 H -0.003426 0.004545 -0.000774 0.000007 -0.000003 -0.028894 12 H 0.003578 -0.000104 -0.000104 -0.000078 0.000004 -0.028206 13 C 4.703079 0.385494 0.385495 0.251843 -0.019185 0.221570 14 H 0.385494 0.577872 -0.046736 -0.035976 -0.002099 -0.036486 15 H 0.385495 -0.046736 0.577873 -0.035977 -0.002097 -0.036490 16 O 0.251843 -0.035976 -0.035977 8.082740 0.299671 -0.060061 17 H -0.019185 -0.002099 -0.002097 0.299671 0.356671 0.004694 18 N 0.221570 -0.036486 -0.036490 -0.060061 0.004694 6.878203 Mulliken charges: 1 1 C -0.199547 2 H 0.176673 3 H 0.204733 4 H 0.172489 5 C -0.199547 6 H 0.176674 7 H 0.172488 8 H 0.204732 9 C -0.198825 10 H 0.179960 11 H 0.179959 12 H 0.184997 13 C 0.202678 14 H 0.154384 15 H 0.154385 16 O -0.519075 17 H 0.362663 18 N -0.409820 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354348 5 C 0.354346 9 C 0.346091 13 C 0.511447 16 O -0.156412 18 N -0.409820 Electronic spatial extent (au): = 601.2143 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8160 Y= 1.3514 Z= 0.0001 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3515 ZZ= -31.3129 XY= -3.2062 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2950 YY= -1.6668 ZZ= -2.6282 XY= -3.2062 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7950 YYY= 0.1126 ZZZ= 0.0002 XYY= -0.8882 XXY= 9.3874 XXZ= 0.0008 XZZ= 0.5615 YZZ= -1.1625 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4732 YYYY= -186.6345 ZZZZ= -177.3303 XXXY= -21.9661 XXXZ= -0.0025 YYYX= -0.4782 YYYZ= 0.0011 ZZZX= -0.0001 ZZZY= -0.0005 XXYY= -77.1479 XXZZ= -90.6031 YYZZ= -56.1543 XXYZ= -0.0003 YYXZ= -0.0002 ZZXY= -0.5375 N-N= 2.860246922880D+02 E-N=-1.234262134243D+03 KE= 2.866392109300D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|PJ M11|18-Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine scf=conver=9||NCH3OH+ opt||1,1|C,1.8257698471,-2.0 655334696,0.0073595044|H,2.9151625983,-2.045794545,0.0290193932|H,1.43 00375194,-2.5725974779,0.884486296|H,1.4780870059,-2.5577601871,-0.901 5178244|C,1.8258628975,0.0743715321,1.2427587607|H,2.9152534094,0.0456 643872,1.2364602145|H,1.4782550712,1.107619711,1.2145546338|H,1.430122 8818,-0.431634308,2.12049294|C,1.8107179333,0.0733128691,-1.2264318804 |H,1.4436795443,-0.4493696969,-2.1103021741|H,1.443738483,1.100129944, -1.2157570277|H,2.9005292401,0.0703541514,-1.221377963|C,-0.1976469055 ,-0.6334845302,-0.0019978078|H,-0.5033368319,0.4202691356,-0.030892336 |H,-0.5034012338,-1.1353551999,-0.9289923324|O,-0.5923440906,-1.298104 739,1.1492356079|H,-1.5575261219,-1.3312807622,1.2069339263|N,1.323210 3124,-0.6391976749,0.0077858489||Version=EM64W-G09RevD.01|State=1-A|HF =-289.3932191|RMSD=9.051e-010|RMSF=9.799e-007|Dipole=-0.0232987,0.3103 621,-0.5374756|Quadrupole=4.0457361,-1.9885873,-2.0571487,0.541845,-0. 9396637,0.0597336|PG=C01 [X(C4H12N1O1)]||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 9 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 11:42:27 2014.