Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5616. 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 20-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\OH\opt1\KK_OH_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=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; ------------- KK_OH_OH_opt4 ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.57488 0.92215 -0.00006 H 1.54469 1.54507 -0.89464 H 1.54457 1.54535 0.89433 H 2.48294 0.31955 0.0001 C 0.41482 -0.87384 1.23548 C 0.41495 -0.87418 -1.23524 H -0.47083 -1.50528 1.23508 H 1.32162 -1.47765 1.20832 H 0.41904 -0.23094 2.11627 H 1.32177 -1.47795 -1.20783 H -0.47068 -1.50563 -1.23474 H 0.41923 -0.23151 -2.11619 C -0.87964 0.8416 -0.00017 H -0.83253 1.47114 0.89769 H -0.83249 1.47081 -0.89827 N 0.38549 -0.00209 0.00001 O -1.93917 -0.05299 -0.00003 H -2.78252 0.42119 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0905 estimate D2E/DX2 ! ! R3 R(1,4) 1.0898 estimate D2E/DX2 ! ! R4 R(1,16) 1.5063 estimate D2E/DX2 ! ! R5 R(5,7) 1.0877 estimate D2E/DX2 ! ! R6 R(5,8) 1.0898 estimate D2E/DX2 ! ! R7 R(5,9) 1.0905 estimate D2E/DX2 ! ! R8 R(5,16) 1.5124 estimate D2E/DX2 ! ! R9 R(6,10) 1.0898 estimate D2E/DX2 ! ! R10 R(6,11) 1.0877 estimate D2E/DX2 ! ! R11 R(6,12) 1.0905 estimate D2E/DX2 ! ! R12 R(6,16) 1.5124 estimate D2E/DX2 ! ! R13 R(13,14) 1.0976 estimate D2E/DX2 ! ! R14 R(13,15) 1.0976 estimate D2E/DX2 ! ! R15 R(13,16) 1.5206 estimate D2E/DX2 ! ! R16 R(13,17) 1.3867 estimate D2E/DX2 ! ! R17 R(17,18) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2178 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.8185 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.1877 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.8184 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.1876 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.5812 estimate D2E/DX2 ! ! A7 A(7,5,8) 110.8473 estimate D2E/DX2 ! ! A8 A(7,5,9) 110.2251 estimate D2E/DX2 ! ! A9 A(7,5,16) 108.5744 estimate D2E/DX2 ! ! A10 A(8,5,9) 110.0942 estimate D2E/DX2 ! ! A11 A(8,5,16) 108.3695 estimate D2E/DX2 ! ! A12 A(9,5,16) 108.6675 estimate D2E/DX2 ! ! A13 A(10,6,11) 110.8473 estimate D2E/DX2 ! ! A14 A(10,6,12) 110.0943 estimate D2E/DX2 ! ! A15 A(10,6,16) 108.3695 estimate D2E/DX2 ! ! A16 A(11,6,12) 110.225 estimate D2E/DX2 ! ! A17 A(11,6,16) 108.5746 estimate D2E/DX2 ! ! A18 A(12,6,16) 108.6674 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.7975 estimate D2E/DX2 ! ! A20 A(14,13,16) 106.4049 estimate D2E/DX2 ! ! A21 A(14,13,17) 113.7492 estimate D2E/DX2 ! ! A22 A(15,13,16) 106.405 estimate D2E/DX2 ! ! A23 A(15,13,17) 113.7494 estimate D2E/DX2 ! ! A24 A(16,13,17) 106.1259 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.7801 estimate D2E/DX2 ! ! A26 A(1,16,6) 109.78 estimate D2E/DX2 ! ! A27 A(1,16,13) 108.4517 estimate D2E/DX2 ! ! A28 A(5,16,6) 109.5401 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.6359 estimate D2E/DX2 ! ! A30 A(6,16,13) 109.636 estimate D2E/DX2 ! ! A31 A(13,17,18) 110.4774 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.9491 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 59.4812 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.2849 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -59.4841 estimate D2E/DX2 ! ! D5 D(3,1,16,6) -179.9521 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 60.2819 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 60.2324 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -60.2355 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 179.9985 estimate D2E/DX2 ! ! D10 D(7,5,16,1) 177.849 estimate D2E/DX2 ! ! D11 D(7,5,16,6) -61.5378 estimate D2E/DX2 ! ! D12 D(7,5,16,13) 58.8083 estimate D2E/DX2 ! ! D13 D(8,5,16,1) -61.6749 estimate D2E/DX2 ! ! D14 D(8,5,16,6) 58.9383 estimate D2E/DX2 ! ! D15 D(8,5,16,13) 179.2845 estimate D2E/DX2 ! ! D16 D(9,5,16,1) 57.9489 estimate D2E/DX2 ! ! D17 D(9,5,16,6) 178.5621 estimate D2E/DX2 ! ! D18 D(9,5,16,13) -61.0918 estimate D2E/DX2 ! ! D19 D(10,6,16,1) 61.6729 estimate D2E/DX2 ! ! D20 D(10,6,16,5) -58.9404 estimate D2E/DX2 ! ! D21 D(10,6,16,13) -179.2865 estimate D2E/DX2 ! ! D22 D(11,6,16,1) -177.8508 estimate D2E/DX2 ! ! D23 D(11,6,16,5) 61.5359 estimate D2E/DX2 ! ! D24 D(11,6,16,13) -58.8102 estimate D2E/DX2 ! ! D25 D(12,6,16,1) -57.9508 estimate D2E/DX2 ! ! D26 D(12,6,16,5) -178.5641 estimate D2E/DX2 ! ! D27 D(12,6,16,13) 61.0898 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -58.5205 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 61.3357 estimate D2E/DX2 ! ! D30 D(14,13,16,6) -178.3765 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 58.5272 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 178.3834 estimate D2E/DX2 ! ! D33 D(15,13,16,6) -61.3288 estimate D2E/DX2 ! ! D34 D(17,13,16,1) -179.9965 estimate D2E/DX2 ! ! D35 D(17,13,16,5) -60.1403 estimate D2E/DX2 ! ! D36 D(17,13,16,6) 60.1475 estimate D2E/DX2 ! ! D37 D(14,13,17,18) 63.352 estimate D2E/DX2 ! ! D38 D(15,13,17,18) -63.3652 estimate D2E/DX2 ! ! D39 D(16,13,17,18) 179.9933 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 1.574884 0.922151 -0.000058 2 1 0 1.544687 1.545073 -0.894642 3 1 0 1.544565 1.545350 0.894328 4 1 0 2.482935 0.319547 0.000098 5 6 0 0.414818 -0.873843 1.235481 6 6 0 0.414948 -0.874176 -1.235235 7 1 0 -0.470831 -1.505275 1.235079 8 1 0 1.321622 -1.477646 1.208315 9 1 0 0.419044 -0.230940 2.116268 10 1 0 1.321767 -1.477945 -1.207829 11 1 0 -0.470683 -1.505634 -1.234742 12 1 0 0.419230 -0.231509 -2.116193 13 6 0 -0.879635 0.841603 -0.000174 14 1 0 -0.832525 1.471144 0.897689 15 1 0 -0.832492 1.470814 -0.898266 16 7 0 0.385492 -0.002088 0.000005 17 8 0 -1.939167 -0.052994 -0.000026 18 1 0 -2.782523 0.421187 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090516 0.000000 3 H 1.090515 1.788970 0.000000 4 H 1.089811 1.784036 1.784034 0.000000 5 C 2.469393 3.415433 2.691692 2.688393 0.000000 6 C 2.469394 2.691669 3.415433 2.688418 2.470716 7 H 3.406304 4.231152 3.672090 3.685090 1.087695 8 H 2.698765 3.689040 3.047425 2.457303 1.089775 9 H 2.672905 3.672448 2.432106 3.006802 1.090471 10 H 2.698748 3.047362 3.689040 2.457311 2.675305 11 H 3.406307 3.672084 4.231154 3.685102 2.699125 12 H 2.672919 2.432095 3.672444 3.006864 3.412672 13 C 2.455840 2.678111 2.678085 3.402855 2.478953 14 H 2.627349 2.978095 2.378250 3.622723 2.677486 15 H 2.627407 2.378341 2.978145 3.622779 3.406769 16 N 1.506277 2.130219 2.130218 2.121960 1.512355 17 O 3.646843 3.935911 3.935856 4.437767 2.782358 18 H 4.386110 4.559409 4.559309 5.266439 3.664227 6 7 8 9 10 6 C 0.000000 7 H 2.699137 0.000000 8 H 2.675289 1.792866 0.000000 9 H 3.412674 1.786701 1.786981 0.000000 10 H 1.089775 3.030174 2.416144 3.663271 0.000000 11 H 1.087696 2.469821 3.030127 3.694012 1.792866 12 H 1.090471 3.694010 3.663267 4.232461 1.786981 13 C 2.478955 2.683432 3.418317 2.704855 3.418319 14 H 3.406770 3.017238 3.664997 2.438944 4.215603 15 H 2.677430 3.679547 4.215603 3.680995 3.664948 16 N 1.512357 2.125622 2.124529 2.128865 2.124530 17 O 2.782434 2.406370 3.757987 3.173566 3.758053 18 H 3.664360 3.252792 4.680775 3.892812 4.680886 11 12 13 14 15 11 H 0.000000 12 H 1.786700 0.000000 13 C 2.683453 2.704839 0.000000 14 H 3.679592 3.680951 1.097588 0.000000 15 H 3.017178 2.438864 1.097587 1.795955 0.000000 16 N 2.125626 2.128865 1.520645 2.111827 2.111828 17 O 2.406477 3.173652 1.386691 2.086515 2.086518 18 H 3.252964 3.892995 1.948777 2.389726 2.389807 16 17 18 16 N 0.000000 17 O 2.325216 0.000000 18 H 3.196167 0.967521 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574884 0.922151 -0.000058 2 1 0 1.544687 1.545073 -0.894642 3 1 0 1.544565 1.545350 0.894328 4 1 0 2.482935 0.319548 0.000098 5 6 0 0.414818 -0.873843 1.235481 6 6 0 0.414948 -0.874176 -1.235235 7 1 0 -0.470830 -1.505275 1.235079 8 1 0 1.321623 -1.477646 1.208315 9 1 0 0.419044 -0.230940 2.116268 10 1 0 1.321768 -1.477945 -1.207829 11 1 0 -0.470682 -1.505634 -1.234742 12 1 0 0.419230 -0.231509 -2.116193 13 6 0 -0.879635 0.841603 -0.000174 14 1 0 -0.832525 1.471144 0.897689 15 1 0 -0.832492 1.470814 -0.898266 16 7 0 0.385492 -0.002088 0.000005 17 8 0 -1.939167 -0.052995 -0.000026 18 1 0 -2.782523 0.421186 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729397 2.7359274 2.7255893 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 286.0191518513 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 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) = -289.393218826 A.U. after 14 cycles NFock= 14 Conv=0.20D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34186 -14.64141 -10.46949 -10.41284 -10.40389 Alpha occ. eigenvalues -- -10.40388 -1.23883 -1.17383 -0.92218 -0.91704 Alpha occ. eigenvalues -- -0.90694 -0.79694 -0.73182 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66104 -0.63912 -0.60274 -0.58959 -0.58424 Alpha occ. eigenvalues -- -0.57458 -0.57120 -0.57103 -0.54092 -0.46624 Alpha virt. eigenvalues -- -0.11992 -0.09179 -0.06442 -0.06436 -0.05990 Alpha virt. eigenvalues -- -0.04482 -0.02452 -0.01988 -0.01404 -0.00488 Alpha virt. eigenvalues -- -0.00466 0.00331 0.01522 0.02201 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06481 0.29045 0.29926 0.30278 Alpha virt. eigenvalues -- 0.32440 0.33191 0.37566 0.42038 0.42699 Alpha virt. eigenvalues -- 0.47073 0.52045 0.55407 0.55669 0.57999 Alpha virt. eigenvalues -- 0.62186 0.62455 0.63978 0.67183 0.67417 Alpha virt. eigenvalues -- 0.69177 0.70033 0.71258 0.72185 0.72903 Alpha virt. eigenvalues -- 0.73569 0.74556 0.75327 0.78061 0.78481 Alpha virt. eigenvalues -- 0.84819 0.89315 1.00388 1.04523 1.13611 Alpha virt. eigenvalues -- 1.16081 1.24949 1.28005 1.29340 1.31140 Alpha virt. eigenvalues -- 1.31224 1.41960 1.44999 1.56028 1.62159 Alpha virt. eigenvalues -- 1.62384 1.63661 1.64522 1.65703 1.67036 Alpha virt. eigenvalues -- 1.68235 1.70872 1.76671 1.79023 1.82914 Alpha virt. eigenvalues -- 1.82938 1.84634 1.86857 1.86995 1.88237 Alpha virt. eigenvalues -- 1.91258 1.91999 1.92633 1.92968 1.93545 Alpha virt. eigenvalues -- 1.97074 2.09939 2.11728 2.15807 2.21479 Alpha virt. eigenvalues -- 2.23411 2.23947 2.35189 2.37434 2.40697 Alpha virt. eigenvalues -- 2.43390 2.45098 2.46880 2.46967 2.47502 Alpha virt. eigenvalues -- 2.49898 2.50757 2.54055 2.63346 2.67348 Alpha virt. eigenvalues -- 2.68974 2.70136 2.71342 2.74386 2.74595 Alpha virt. eigenvalues -- 2.75416 2.83447 2.98215 3.04604 3.05590 Alpha virt. eigenvalues -- 3.07434 3.21438 3.22080 3.23062 3.24394 Alpha virt. eigenvalues -- 3.24905 3.28036 3.31203 3.32491 3.83839 Alpha virt. eigenvalues -- 4.00481 4.32685 4.33573 4.34319 4.34542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919921 0.388987 0.388987 0.392236 -0.042111 -0.042111 2 H 0.388987 0.502739 -0.023755 -0.022774 0.004007 -0.003434 3 H 0.388987 -0.023755 0.502739 -0.022773 -0.003434 0.004007 4 H 0.392236 -0.022774 -0.022773 0.493743 -0.003020 -0.003019 5 C -0.042111 0.004007 -0.003434 -0.003020 4.939419 -0.046416 6 C -0.042111 -0.003434 0.004007 -0.003019 -0.046416 4.939416 7 H 0.003521 -0.000179 0.000012 0.000018 0.390772 -0.002400 8 H -0.003234 0.000022 -0.000392 0.003158 0.390345 -0.003529 9 H -0.002969 0.000013 0.003287 -0.000420 0.387629 0.003830 10 H -0.003234 -0.000392 0.000022 0.003158 -0.003529 0.390346 11 H 0.003521 0.000012 -0.000179 0.000018 -0.002400 0.390772 12 H -0.002969 0.003287 0.000013 -0.000420 0.003830 0.387629 13 C -0.041663 -0.003423 -0.003424 0.003577 -0.038953 -0.038953 14 H -0.001171 -0.000775 0.004547 -0.000104 -0.007954 0.005107 15 H -0.001171 0.004546 -0.000775 -0.000104 0.005107 -0.007955 16 N 0.240335 -0.028878 -0.028878 -0.028196 0.228391 0.228394 17 O 0.002134 0.000007 0.000007 -0.000078 -0.002357 -0.002356 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000175 0.000175 7 8 9 10 11 12 1 C 0.003521 -0.003234 -0.002969 -0.003234 0.003521 -0.002969 2 H -0.000179 0.000022 0.000013 -0.000392 0.000012 0.003287 3 H 0.000012 -0.000392 0.003287 0.000022 -0.000179 0.000013 4 H 0.000018 0.003158 -0.000420 0.003158 0.000018 -0.000420 5 C 0.390772 0.390345 0.387629 -0.003529 -0.002400 0.003830 6 C -0.002400 -0.003529 0.003830 0.390346 0.390772 0.387629 7 H 0.467730 -0.021789 -0.021464 -0.000408 0.002623 0.000031 8 H -0.021789 0.505836 -0.024492 0.003256 -0.000408 0.000045 9 H -0.021464 -0.024492 0.510572 0.000045 0.000031 -0.000202 10 H -0.000408 0.003256 0.000045 0.505833 -0.021789 -0.024491 11 H 0.002623 -0.000408 0.000031 -0.021789 0.467733 -0.021465 12 H 0.000031 0.000045 -0.000202 -0.024491 -0.021465 0.510570 13 C -0.005745 0.003904 -0.002210 0.003904 -0.005744 -0.002211 14 H -0.000189 -0.000082 0.004102 -0.000135 0.000273 -0.000080 15 H 0.000273 -0.000135 -0.000080 -0.000082 -0.000189 0.004103 16 N -0.027506 -0.029375 -0.029470 -0.029375 -0.027506 -0.029470 17 O 0.010245 0.000196 -0.000695 0.000195 0.010243 -0.000694 18 H -0.000242 0.000000 -0.000026 0.000000 -0.000242 -0.000026 13 14 15 16 17 18 1 C -0.041663 -0.001171 -0.001171 0.240335 0.002134 -0.000130 2 H -0.003423 -0.000775 0.004546 -0.028878 0.000007 -0.000003 3 H -0.003424 0.004547 -0.000775 -0.028878 0.000007 -0.000003 4 H 0.003577 -0.000104 -0.000104 -0.028196 -0.000078 0.000004 5 C -0.038953 -0.007954 0.005107 0.228391 -0.002357 0.000175 6 C -0.038953 0.005107 -0.007955 0.228394 -0.002356 0.000175 7 H -0.005745 -0.000189 0.000273 -0.027506 0.010245 -0.000242 8 H 0.003904 -0.000082 -0.000135 -0.029375 0.000196 0.000000 9 H -0.002210 0.004102 -0.000080 -0.029470 -0.000695 -0.000026 10 H 0.003904 -0.000135 -0.000082 -0.029375 0.000195 0.000000 11 H -0.005744 0.000273 -0.000189 -0.027506 0.010243 -0.000242 12 H -0.002211 -0.000080 0.004103 -0.029470 -0.000694 -0.000026 13 C 4.703026 0.385505 0.385507 0.221569 0.251854 -0.019185 14 H 0.385505 0.577935 -0.046771 -0.036496 -0.035973 -0.002101 15 H 0.385507 -0.046771 0.577933 -0.036499 -0.035974 -0.002098 16 N 0.221569 -0.036496 -0.036499 6.878167 -0.060068 0.004696 17 O 0.251854 -0.035973 -0.035974 -0.060068 8.082768 0.299657 18 H -0.019185 -0.002101 -0.002098 0.004696 0.299657 0.356684 Mulliken charges: 1 1 C -0.198878 2 H 0.179992 3 H 0.179991 4 H 0.184996 5 C -0.199502 6 C -0.199502 7 H 0.204698 8 H 0.176674 9 H 0.172519 10 H 0.176676 11 H 0.204696 12 H 0.172521 13 C 0.202667 14 H 0.154363 15 H 0.154365 16 N -0.409834 17 O -0.519108 18 H 0.362666 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346101 5 C 0.354390 6 C 0.354391 13 C 0.511396 16 N -0.409834 17 O -0.156443 Electronic spatial extent (au): = 601.2428 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8178 Y= 1.3511 Z= -0.0001 Tot= 1.5793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3924 YY= -30.3460 ZZ= -31.3141 XY= -3.2066 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2918 YY= -1.6618 ZZ= -2.6300 XY= -3.2066 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7814 YYY= 0.1119 ZZZ= 0.0003 XYY= -0.8901 XXY= 9.3950 XXZ= -0.0002 XZZ= 0.5604 YZZ= -1.1650 YYZ= -0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4647 YYYY= -186.6661 ZZZZ= -177.2946 XXXY= -21.9857 XXXZ= 0.0004 YYYX= -0.4526 YYYZ= 0.0029 ZZZX= -0.0014 ZZZY= -0.0014 XXYY= -77.1541 XXZZ= -90.6065 YYZZ= -56.1595 XXYZ= -0.0018 YYXZ= -0.0004 ZZXY= -0.5493 N-N= 2.860191518513D+02 E-N=-1.234250896080D+03 KE= 2.866389680240D+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 -0.000003621 0.000050358 -0.000000627 2 1 -0.000015844 -0.000043104 -0.000003814 3 1 -0.000015637 -0.000043063 0.000004275 4 1 -0.000001048 -0.000009704 -0.000000253 5 6 -0.000022844 -0.000001408 -0.000033973 6 6 -0.000023724 -0.000000781 0.000035108 7 1 -0.000015086 0.000024898 0.000010995 8 1 0.000016423 0.000010102 -0.000006306 9 1 0.000010792 0.000017600 0.000020978 10 1 0.000016306 0.000009600 0.000006197 11 1 -0.000015570 0.000024887 -0.000010491 12 1 0.000011115 0.000017763 -0.000021369 13 6 -0.000106532 0.000099846 0.000001542 14 1 0.000006929 -0.000029678 0.000022578 15 1 0.000007162 -0.000029468 -0.000022945 16 7 0.000106007 -0.000076458 -0.000000242 17 8 0.000003683 0.000004407 -0.000001561 18 1 0.000041489 -0.000025797 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106532 RMS 0.000032937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076115 RMS 0.000021573 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00286 0.01868 Eigenvalues --- 0.04650 0.04725 0.04861 0.05702 0.05798 Eigenvalues --- 0.05875 0.05875 0.05884 0.05901 0.05901 Eigenvalues --- 0.06406 0.10511 0.13439 0.14300 0.14480 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22054 0.30305 0.31115 0.31115 0.31728 Eigenvalues --- 0.33950 0.33950 0.34753 0.34753 0.34758 Eigenvalues --- 0.34758 0.34834 0.34839 0.34839 0.35080 Eigenvalues --- 0.35080 0.47899 0.53887 RFO step: Lambda=-5.70926863D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00146615 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 -0.00002 0.00000 -0.00006 -0.00006 2.06071 R2 2.06077 -0.00002 0.00000 -0.00006 -0.00006 2.06071 R3 2.05944 0.00000 0.00000 0.00001 0.00001 2.05946 R4 2.84645 -0.00006 0.00000 -0.00018 -0.00018 2.84627 R5 2.05545 0.00000 0.00000 -0.00001 -0.00001 2.05544 R6 2.05938 0.00001 0.00000 0.00002 0.00002 2.05940 R7 2.06069 0.00003 0.00000 0.00008 0.00008 2.06077 R8 2.85794 -0.00004 0.00000 -0.00012 -0.00012 2.85782 R9 2.05938 0.00001 0.00000 0.00002 0.00002 2.05940 R10 2.05545 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.06069 0.00003 0.00000 0.00008 0.00008 2.06077 R12 2.85794 -0.00004 0.00000 -0.00012 -0.00012 2.85782 R13 2.07414 0.00000 0.00000 0.00001 0.00001 2.07415 R14 2.07414 0.00000 0.00000 0.00001 0.00001 2.07415 R15 2.87360 0.00005 0.00000 0.00017 0.00017 2.87377 R16 2.62047 -0.00002 0.00000 -0.00004 -0.00004 2.62042 R17 1.82835 -0.00005 0.00000 -0.00009 -0.00009 1.82826 A1 1.92366 0.00005 0.00000 0.00039 0.00039 1.92405 A2 1.91669 0.00002 0.00000 0.00005 0.00005 1.91674 A3 1.90568 -0.00004 0.00000 -0.00022 -0.00022 1.90547 A4 1.91669 0.00002 0.00000 0.00005 0.00005 1.91674 A5 1.90568 -0.00004 0.00000 -0.00022 -0.00022 1.90547 A6 1.89510 0.00000 0.00000 -0.00006 -0.00006 1.89503 A7 1.93465 0.00002 0.00000 0.00025 0.00025 1.93490 A8 1.92379 0.00000 0.00000 -0.00005 -0.00005 1.92374 A9 1.89498 0.00000 0.00000 0.00003 0.00003 1.89501 A10 1.92151 0.00000 0.00000 -0.00006 -0.00006 1.92144 A11 1.89141 -0.00002 0.00000 -0.00009 -0.00009 1.89132 A12 1.89660 0.00000 0.00000 -0.00008 -0.00008 1.89653 A13 1.93465 0.00002 0.00000 0.00025 0.00025 1.93490 A14 1.92151 0.00000 0.00000 -0.00006 -0.00006 1.92144 A15 1.89140 -0.00002 0.00000 -0.00008 -0.00008 1.89132 A16 1.92379 0.00000 0.00000 -0.00005 -0.00005 1.92374 A17 1.89498 0.00000 0.00000 0.00002 0.00002 1.89500 A18 1.89660 0.00000 0.00000 -0.00007 -0.00007 1.89653 A19 1.91633 0.00002 0.00000 0.00043 0.00043 1.91676 A20 1.85712 0.00000 0.00000 -0.00006 -0.00006 1.85705 A21 1.98530 0.00002 0.00000 0.00005 0.00005 1.98535 A22 1.85712 0.00000 0.00000 -0.00007 -0.00008 1.85704 A23 1.98530 0.00002 0.00000 0.00004 0.00004 1.98534 A24 1.85225 -0.00008 0.00000 -0.00044 -0.00044 1.85180 A25 1.91602 -0.00001 0.00000 -0.00005 -0.00005 1.91597 A26 1.91602 -0.00001 0.00000 -0.00005 -0.00005 1.91597 A27 1.89284 0.00003 0.00000 0.00017 0.00017 1.89301 A28 1.91184 0.00004 0.00000 0.00032 0.00032 1.91216 A29 1.91351 -0.00002 0.00000 -0.00019 -0.00019 1.91332 A30 1.91351 -0.00002 0.00000 -0.00020 -0.00020 1.91331 A31 1.92820 0.00000 0.00000 0.00002 0.00002 1.92822 D1 3.14070 0.00001 0.00000 0.00010 0.00010 3.14081 D2 1.03814 -0.00002 0.00000 -0.00023 -0.00023 1.03791 D3 -1.05217 -0.00001 0.00000 -0.00006 -0.00006 -1.05223 D4 -1.03819 0.00002 0.00000 0.00031 0.00031 -1.03788 D5 -3.14076 -0.00001 0.00000 -0.00002 -0.00002 -3.14078 D6 1.05212 0.00001 0.00000 0.00015 0.00015 1.05227 D7 1.05125 0.00002 0.00000 0.00021 0.00021 1.05146 D8 -1.05131 -0.00002 0.00000 -0.00013 -0.00013 -1.05143 D9 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D10 3.10405 -0.00001 0.00000 -0.00289 -0.00289 3.10116 D11 -1.07404 -0.00001 0.00000 -0.00279 -0.00279 -1.07682 D12 1.02640 -0.00002 0.00000 -0.00295 -0.00295 1.02345 D13 -1.07643 0.00001 0.00000 -0.00263 -0.00263 -1.07906 D14 1.02867 0.00001 0.00000 -0.00252 -0.00252 1.02615 D15 3.12910 -0.00001 0.00000 -0.00269 -0.00269 3.12642 D16 1.01140 0.00000 0.00000 -0.00280 -0.00280 1.00860 D17 3.11650 0.00000 0.00000 -0.00269 -0.00269 3.11380 D18 -1.06625 -0.00002 0.00000 -0.00286 -0.00286 -1.06911 D19 1.07639 -0.00001 0.00000 0.00270 0.00270 1.07909 D20 -1.02870 -0.00001 0.00000 0.00259 0.00259 -1.02611 D21 -3.12914 0.00001 0.00000 0.00275 0.00275 -3.12639 D22 -3.10408 0.00001 0.00000 0.00296 0.00296 -3.10113 D23 1.07400 0.00001 0.00000 0.00285 0.00285 1.07685 D24 -1.02643 0.00002 0.00000 0.00301 0.00301 -1.02342 D25 -1.01143 0.00000 0.00000 0.00287 0.00287 -1.00857 D26 -3.11653 0.00000 0.00000 0.00276 0.00276 -3.11377 D27 1.06622 0.00002 0.00000 0.00292 0.00292 1.06913 D28 -1.02137 -0.00001 0.00000 -0.00042 -0.00042 -1.02179 D29 1.07051 -0.00003 0.00000 -0.00049 -0.00049 1.07002 D30 -3.11326 0.00000 0.00000 -0.00034 -0.00034 -3.11360 D31 1.02149 0.00001 0.00000 0.00001 0.00001 1.02150 D32 3.11338 0.00000 0.00000 -0.00006 -0.00006 3.11331 D33 -1.07039 0.00002 0.00000 0.00009 0.00009 -1.07030 D34 -3.14153 0.00000 0.00000 -0.00022 -0.00022 3.14143 D35 -1.04965 -0.00001 0.00000 -0.00029 -0.00029 -1.04994 D36 1.04977 0.00001 0.00000 -0.00014 -0.00014 1.04963 D37 1.10570 0.00003 0.00000 0.00034 0.00034 1.10604 D38 -1.10593 -0.00003 0.00000 -0.00034 -0.00034 -1.10627 D39 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 Item Value Threshold Converged? Maximum Force 0.000076 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.005551 0.000060 NO RMS Displacement 0.001466 0.000040 NO Predicted change in Energy=-2.854611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574778 0.922318 -0.000088 2 1 0 1.544311 1.545054 -0.894754 3 1 0 1.544291 1.545297 0.894407 4 1 0 2.482872 0.319765 0.000004 5 6 0 0.414990 -0.873515 1.235600 6 6 0 0.415038 -0.873878 -1.235294 7 1 0 -0.472043 -1.502995 1.236814 8 1 0 1.320579 -1.479101 1.207142 9 1 0 0.421981 -0.230333 2.116217 10 1 0 1.320609 -1.479481 -1.206609 11 1 0 -0.472012 -1.503336 -1.236370 12 1 0 0.422093 -0.230956 -2.116100 13 6 0 -0.879869 0.841358 -0.000135 14 1 0 -0.833066 1.470588 0.897965 15 1 0 -0.832867 1.470528 -0.898268 16 7 0 0.385577 -0.002012 0.000024 17 8 0 -1.938727 -0.054001 -0.000235 18 1 0 -2.782399 0.419519 -0.000243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090483 0.000000 3 H 1.090483 1.789161 0.000000 4 H 1.089818 1.784046 1.784046 0.000000 5 C 2.469221 3.415150 2.691169 2.688262 0.000000 6 C 2.469221 2.691181 3.415150 2.688249 2.470893 7 H 3.406105 4.230823 3.670822 3.685604 1.087692 8 H 2.699785 3.689652 3.048743 2.458460 1.089787 9 H 2.671385 3.671181 2.430075 3.004702 1.090513 10 H 2.699803 3.048788 3.689659 2.458467 2.674271 11 H 3.406104 3.670823 4.230822 3.685601 2.700755 12 H 2.671372 2.430076 3.671179 3.004662 3.412744 13 C 2.455983 2.678092 2.678113 3.402953 2.478809 14 H 2.627701 2.978474 2.378533 3.623006 2.677024 15 H 2.627549 2.378348 2.978280 3.622881 3.406622 16 N 1.506183 2.129954 2.129954 2.121836 1.512293 17 O 3.646631 3.935568 3.935677 4.437368 2.781883 18 H 4.386092 4.559320 4.559388 5.266216 3.663679 6 7 8 9 10 6 C 0.000000 7 H 2.700744 0.000000 8 H 2.674283 1.793027 0.000000 9 H 3.412744 1.786700 1.786985 0.000000 10 H 1.089787 3.030589 2.413751 3.661840 0.000000 11 H 1.087693 2.473184 3.030631 3.695889 1.793027 12 H 1.090513 3.695889 3.661841 4.232317 1.786986 13 C 2.478798 2.681857 3.418190 2.705972 3.418184 14 H 3.406623 3.014524 3.665303 2.439757 4.215502 15 H 2.677143 3.678398 4.215494 3.681670 3.665391 16 N 1.512293 2.125585 2.124419 2.128786 2.124421 17 O 2.781687 2.404378 3.756560 3.175438 3.756409 18 H 3.663582 3.250249 4.679420 3.894839 4.679338 11 12 13 14 15 11 H 0.000000 12 H 1.786701 0.000000 13 C 2.681830 2.705969 0.000000 14 H 3.678311 3.681747 1.097591 0.000000 15 H 3.014697 2.439895 1.097591 1.796233 0.000000 16 N 2.125583 2.128786 1.520732 2.111857 2.111849 17 O 2.404133 3.175165 1.386668 2.086533 2.086523 18 H 3.250118 3.894707 1.948735 2.389859 2.389926 16 17 18 16 N 0.000000 17 O 2.324885 0.000000 18 H 3.195898 0.967473 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575186 0.921590 -0.000079 2 1 0 1.544939 1.544497 -0.894633 3 1 0 1.545114 1.544428 0.894528 4 1 0 2.482972 0.318574 -0.000191 5 6 0 0.414616 -0.873867 1.235422 6 6 0 0.414395 -0.873799 -1.235472 7 1 0 -0.472738 -1.502895 1.236623 8 1 0 1.319894 -1.479910 1.206759 9 1 0 0.422032 -0.230843 2.116151 10 1 0 1.319660 -1.479869 -1.206992 11 1 0 -0.472977 -1.502803 -1.236561 12 1 0 0.421682 -0.230726 -2.116166 13 6 0 -0.879503 0.841882 0.000127 14 1 0 -0.832280 1.470931 0.898333 15 1 0 -0.832277 1.471185 -0.897900 16 7 0 0.385513 -0.002133 0.000002 17 8 0 -1.938817 -0.052936 -0.000013 18 1 0 -2.782247 0.421014 0.000154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735558 2.7361274 2.7262432 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 286.0340538935 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: "\\ic.ac.uk\homes\kk2311\Desktop\OH\opt1\KK_OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000045 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218986 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000006524 0.000013066 0.000000376 2 1 0.000006628 -0.000004222 0.000001810 3 1 0.000006305 -0.000003657 -0.000001539 4 1 0.000005576 0.000000446 0.000000277 5 6 -0.000000661 -0.000005110 -0.000003662 6 6 -0.000000697 -0.000007271 0.000002331 7 1 0.000004743 -0.000004108 -0.000006689 8 1 0.000000137 0.000005701 0.000011142 9 1 0.000000291 0.000002057 0.000002217 10 1 0.000000979 0.000006680 -0.000010627 11 1 0.000006733 -0.000003341 0.000005714 12 1 -0.000000181 0.000002157 -0.000002282 13 6 -0.000025842 0.000026463 -0.000002030 14 1 -0.000004935 -0.000008842 -0.000002281 15 1 -0.000005231 -0.000008655 0.000002006 16 7 0.000063408 -0.000033911 -0.000000025 17 8 -0.000043982 0.000028191 0.000002771 18 1 -0.000006746 -0.000005644 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063408 RMS 0.000013973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089757 RMS 0.000015037 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.60D-07 DEPred=-2.85D-07 R= 5.59D-01 Trust test= 5.59D-01 RLast= 1.19D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.00230 0.00286 0.00319 0.01868 Eigenvalues --- 0.04650 0.04711 0.04862 0.05651 0.05709 Eigenvalues --- 0.05845 0.05875 0.05885 0.05890 0.05902 Eigenvalues --- 0.06359 0.10550 0.13437 0.14001 0.14305 Eigenvalues --- 0.15746 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16144 Eigenvalues --- 0.24327 0.29668 0.31115 0.31324 0.32468 Eigenvalues --- 0.33950 0.33988 0.34657 0.34753 0.34757 Eigenvalues --- 0.34758 0.34833 0.34839 0.34876 0.35080 Eigenvalues --- 0.35084 0.48109 0.53836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.94315926D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70158 0.29842 Iteration 1 RMS(Cart)= 0.00052164 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06071 0.00000 0.00002 -0.00003 -0.00001 2.06070 R2 2.06071 0.00000 0.00002 -0.00003 -0.00001 2.06070 R3 2.05946 0.00000 0.00000 0.00001 0.00001 2.05947 R4 2.84627 0.00001 0.00005 -0.00004 0.00001 2.84629 R5 2.05544 0.00000 0.00000 -0.00001 0.00000 2.05544 R6 2.05940 0.00000 -0.00001 0.00000 0.00000 2.05940 R7 2.06077 0.00000 -0.00002 0.00004 0.00001 2.06078 R8 2.85782 0.00000 0.00003 -0.00004 0.00000 2.85782 R9 2.05940 0.00000 -0.00001 0.00000 0.00000 2.05940 R10 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05543 R11 2.06077 0.00000 -0.00002 0.00004 0.00001 2.06078 R12 2.85782 0.00001 0.00004 -0.00004 0.00000 2.85782 R13 2.07415 -0.00001 0.00000 -0.00001 -0.00001 2.07413 R14 2.07415 -0.00001 0.00000 -0.00001 -0.00001 2.07413 R15 2.87377 0.00009 -0.00005 0.00027 0.00022 2.87399 R16 2.62042 0.00002 0.00001 0.00002 0.00003 2.62045 R17 1.82826 0.00000 0.00003 -0.00003 0.00000 1.82826 A1 1.92405 0.00000 -0.00012 0.00017 0.00005 1.92411 A2 1.91674 -0.00001 -0.00001 -0.00002 -0.00003 1.91671 A3 1.90547 0.00001 0.00007 -0.00005 0.00001 1.90548 A4 1.91674 -0.00001 -0.00001 -0.00002 -0.00003 1.91671 A5 1.90547 0.00001 0.00006 -0.00006 0.00001 1.90548 A6 1.89503 0.00000 0.00002 -0.00003 -0.00001 1.89502 A7 1.93490 0.00000 -0.00007 0.00009 0.00002 1.93492 A8 1.92374 0.00000 0.00002 0.00000 0.00002 1.92376 A9 1.89501 0.00000 -0.00001 0.00000 -0.00001 1.89500 A10 1.92144 -0.00001 0.00002 -0.00006 -0.00005 1.92140 A11 1.89132 0.00001 0.00003 0.00001 0.00004 1.89135 A12 1.89653 0.00000 0.00002 -0.00004 -0.00002 1.89651 A13 1.93490 0.00000 -0.00007 0.00010 0.00002 1.93492 A14 1.92144 -0.00001 0.00002 -0.00007 -0.00005 1.92140 A15 1.89132 0.00001 0.00003 0.00000 0.00003 1.89135 A16 1.92374 0.00000 0.00001 0.00000 0.00002 1.92376 A17 1.89500 0.00000 -0.00001 0.00000 0.00000 1.89500 A18 1.89653 0.00000 0.00002 -0.00004 -0.00002 1.89651 A19 1.91676 0.00001 -0.00013 0.00016 0.00003 1.91679 A20 1.85705 -0.00002 0.00002 -0.00007 -0.00005 1.85700 A21 1.98535 -0.00003 -0.00002 -0.00008 -0.00010 1.98526 A22 1.85704 -0.00002 0.00002 -0.00006 -0.00004 1.85700 A23 1.98534 -0.00002 -0.00001 -0.00006 -0.00007 1.98527 A24 1.85180 0.00008 0.00013 0.00010 0.00023 1.85204 A25 1.91597 0.00000 0.00002 -0.00004 -0.00003 1.91594 A26 1.91597 0.00000 0.00001 -0.00005 -0.00003 1.91594 A27 1.89301 0.00000 -0.00005 0.00003 -0.00002 1.89299 A28 1.91216 0.00000 -0.00010 0.00015 0.00006 1.91221 A29 1.91332 0.00000 0.00006 -0.00005 0.00000 1.91332 A30 1.91331 0.00000 0.00006 -0.00004 0.00002 1.91333 A31 1.92822 0.00001 -0.00001 0.00007 0.00007 1.92828 D1 3.14081 0.00000 -0.00003 -0.00002 -0.00005 3.14075 D2 1.03791 0.00000 0.00007 -0.00015 -0.00008 1.03783 D3 -1.05223 0.00000 0.00002 -0.00010 -0.00008 -1.05231 D4 -1.03788 0.00000 -0.00009 0.00012 0.00002 -1.03786 D5 -3.14078 0.00000 0.00001 -0.00001 -0.00001 -3.14078 D6 1.05227 0.00000 -0.00005 0.00004 0.00000 1.05227 D7 1.05146 0.00000 -0.00006 0.00005 -0.00001 1.05145 D8 -1.05143 0.00000 0.00004 -0.00008 -0.00005 -1.05148 D9 -3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D10 3.10116 0.00000 0.00086 0.00004 0.00090 3.10206 D11 -1.07682 0.00000 0.00083 0.00005 0.00088 -1.07594 D12 1.02345 0.00001 0.00088 0.00006 0.00094 1.02439 D13 -1.07906 0.00000 0.00078 0.00016 0.00094 -1.07812 D14 1.02615 0.00000 0.00075 0.00017 0.00092 1.02707 D15 3.12642 0.00001 0.00080 0.00018 0.00098 3.12740 D16 1.00860 0.00000 0.00084 0.00006 0.00090 1.00949 D17 3.11380 0.00000 0.00080 0.00007 0.00088 3.11468 D18 -1.06911 0.00001 0.00085 0.00009 0.00094 -1.06817 D19 1.07909 -0.00001 -0.00080 -0.00022 -0.00103 1.07806 D20 -1.02611 0.00000 -0.00077 -0.00023 -0.00101 -1.02712 D21 -3.12639 -0.00001 -0.00082 -0.00024 -0.00106 -3.12745 D22 -3.10113 0.00000 -0.00088 -0.00010 -0.00099 -3.10211 D23 1.07685 0.00000 -0.00085 -0.00011 -0.00096 1.07589 D24 -1.02342 -0.00001 -0.00090 -0.00012 -0.00102 -1.02444 D25 -1.00857 0.00000 -0.00086 -0.00012 -0.00098 -1.00955 D26 -3.11377 0.00000 -0.00082 -0.00013 -0.00096 -3.11473 D27 1.06913 0.00000 -0.00087 -0.00014 -0.00101 1.06813 D28 -1.02179 0.00000 0.00013 0.00014 0.00027 -1.02152 D29 1.07002 0.00000 0.00015 0.00008 0.00022 1.07024 D30 -3.11360 0.00001 0.00010 0.00021 0.00031 -3.11329 D31 1.02150 0.00000 0.00000 0.00027 0.00027 1.02177 D32 3.11331 0.00000 0.00002 0.00020 0.00022 3.11353 D33 -1.07030 0.00000 -0.00003 0.00033 0.00030 -1.07000 D34 3.14143 0.00000 0.00007 0.00022 0.00029 -3.14146 D35 -1.04994 0.00000 0.00009 0.00015 0.00024 -1.04970 D36 1.04963 0.00000 0.00004 0.00028 0.00032 1.04995 D37 1.10604 -0.00001 -0.00010 0.00005 -0.00005 1.10599 D38 -1.10627 0.00002 0.00010 -0.00006 0.00004 -1.10623 D39 3.14149 0.00000 0.00000 -0.00002 -0.00002 3.14147 Item Value Threshold Converged? Maximum Force 0.000090 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.001869 0.000060 NO RMS Displacement 0.000522 0.000040 NO Predicted change in Energy=-6.275386D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574852 0.922166 -0.000049 2 1 0 1.544505 1.544868 -0.894733 3 1 0 1.544375 1.545127 0.894450 4 1 0 2.482910 0.319549 0.000105 5 6 0 0.414931 -0.873590 1.235585 6 6 0 0.415089 -0.873917 -1.235356 7 1 0 -0.471666 -1.503682 1.236294 8 1 0 1.320965 -1.478532 1.207680 9 1 0 0.420992 -0.230388 2.116203 10 1 0 1.321150 -1.478808 -1.207199 11 1 0 -0.471478 -1.504050 -1.235990 12 1 0 0.421209 -0.230947 -2.116143 13 6 0 -0.879887 0.841428 -0.000188 14 1 0 -0.832884 1.470808 0.897788 15 1 0 -0.832901 1.470396 -0.898454 16 7 0 0.385594 -0.002103 -0.000002 17 8 0 -1.939033 -0.053615 0.000036 18 1 0 -2.782588 0.420109 0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 H 1.090476 1.789183 0.000000 4 H 1.089824 1.784025 1.784025 0.000000 5 C 2.469200 3.415133 2.691135 2.688220 0.000000 6 C 2.469200 2.691120 3.415133 2.688235 2.470940 7 H 3.406100 4.230824 3.671037 3.685356 1.087690 8 H 2.699337 3.689317 3.048039 2.457936 1.089785 9 H 2.671759 3.671451 2.430457 3.005296 1.090520 10 H 2.699306 3.047973 3.689301 2.457917 2.674829 11 H 3.406103 3.671041 4.230829 3.685356 2.700348 12 H 2.671781 2.430464 3.671459 3.005355 3.412786 13 C 2.456066 2.678192 2.678173 3.403051 2.478906 14 H 2.627606 2.978355 2.378422 3.622944 2.677191 15 H 2.627729 2.378575 2.978511 3.623045 3.406681 16 N 1.506189 2.129961 2.129961 2.121837 1.512291 17 O 3.646853 3.935835 3.935744 4.437660 2.782101 18 H 4.386268 4.559545 4.559411 5.266458 3.663924 6 7 8 9 10 6 C 0.000000 7 H 2.700368 0.000000 8 H 2.674807 1.793036 0.000000 9 H 3.412786 1.786716 1.786961 0.000000 10 H 1.089785 3.030753 2.414879 3.662490 0.000000 11 H 1.087689 2.472284 3.030681 3.695391 1.793036 12 H 1.090520 3.695390 3.662489 4.232346 1.786961 13 C 2.478914 2.682363 3.418320 2.705584 3.418323 14 H 3.406681 3.015403 3.665202 2.439428 4.215574 15 H 2.677085 3.678692 4.215580 3.681449 3.665114 16 N 1.512293 2.125573 2.124443 2.128776 2.124441 17 O 2.782261 2.405035 3.757177 3.174765 3.757311 18 H 3.664133 3.251098 4.679996 3.894122 4.680171 11 12 13 14 15 11 H 0.000000 12 H 1.786714 0.000000 13 C 2.682400 2.705569 0.000000 14 H 3.678777 3.681372 1.097583 0.000000 15 H 3.015275 2.439288 1.097584 1.796242 0.000000 16 N 2.125578 2.128777 1.520851 2.111914 2.111918 17 O 2.405252 3.174965 1.386684 2.086478 2.086485 18 H 3.251370 3.894413 1.948790 2.389823 2.389914 16 17 18 16 N 0.000000 17 O 2.325198 0.000000 18 H 3.196192 0.967471 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575063 0.921810 -0.000055 2 1 0 1.544877 1.544520 -0.894739 3 1 0 1.544747 1.544780 0.894445 4 1 0 2.482965 0.318959 0.000099 5 6 0 0.414677 -0.873645 1.235579 6 6 0 0.414835 -0.873973 -1.235361 7 1 0 -0.472083 -1.503507 1.236289 8 1 0 1.320555 -1.478821 1.207675 9 1 0 0.420905 -0.230445 2.116197 10 1 0 1.320739 -1.479098 -1.207204 11 1 0 -0.471894 -1.503875 -1.235995 12 1 0 0.421122 -0.231004 -2.116148 13 6 0 -0.879696 0.841708 -0.000193 14 1 0 -0.832531 1.471076 0.897783 15 1 0 -0.832547 1.470664 -0.898460 16 7 0 0.385566 -0.002150 -0.000007 17 8 0 -1.939074 -0.053061 0.000030 18 1 0 -2.782507 0.420882 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734610 2.7357495 2.7258954 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 286.0245125470 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: "\\ic.ac.uk\homes\kk2311\Desktop\OH\opt1\KK_OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000043 -0.000092 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219048 A.U. after 7 cycles NFock= 7 Conv=0.53D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008148 0.000009211 -0.000000253 2 1 0.000003662 0.000002503 0.000000304 3 1 0.000003951 0.000001893 -0.000000677 4 1 0.000001311 0.000000578 -0.000000268 5 6 -0.000006372 0.000002310 -0.000006242 6 6 -0.000006312 0.000004451 0.000007638 7 1 0.000001279 -0.000001509 0.000000991 8 1 -0.000000044 -0.000000327 0.000001865 9 1 -0.000000026 -0.000002086 -0.000000719 10 1 -0.000000891 -0.000001279 -0.000002416 11 1 -0.000000700 -0.000002248 -0.000000088 12 1 0.000000493 -0.000002194 0.000000803 13 6 -0.000029287 0.000023411 0.000002097 14 1 0.000003865 -0.000004085 -0.000001234 15 1 0.000004185 -0.000004441 0.000001423 16 7 0.000015299 -0.000022029 0.000000008 17 8 0.000018391 -0.000007511 -0.000002971 18 1 -0.000000657 0.000003350 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029287 RMS 0.000007510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019552 RMS 0.000003956 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.24D-08 DEPred=-6.28D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 4.18D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00232 0.00285 0.00304 0.01868 Eigenvalues --- 0.04538 0.04810 0.04872 0.05561 0.05731 Eigenvalues --- 0.05856 0.05875 0.05886 0.05888 0.05904 Eigenvalues --- 0.06335 0.10496 0.13438 0.14295 0.14538 Eigenvalues --- 0.15947 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16232 Eigenvalues --- 0.25616 0.29328 0.31115 0.31833 0.32314 Eigenvalues --- 0.33941 0.33952 0.34705 0.34754 0.34758 Eigenvalues --- 0.34762 0.34832 0.34839 0.34864 0.35080 Eigenvalues --- 0.35133 0.48945 0.53855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.13811055D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85704 0.08650 0.05647 Iteration 1 RMS(Cart)= 0.00017202 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00000 0.00001 -0.00001 0.00000 2.06070 R2 2.06070 0.00000 0.00001 -0.00001 0.00000 2.06070 R3 2.05947 0.00000 0.00000 0.00001 0.00000 2.05947 R4 2.84629 0.00001 0.00001 0.00002 0.00002 2.84631 R5 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R6 2.05940 0.00000 0.00000 0.00000 0.00000 2.05939 R7 2.06078 0.00000 -0.00001 0.00000 0.00000 2.06078 R8 2.85782 0.00000 0.00001 -0.00002 -0.00001 2.85781 R9 2.05940 0.00000 0.00000 0.00000 0.00000 2.05939 R10 2.05543 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.06078 0.00000 -0.00001 0.00000 0.00000 2.06078 R12 2.85782 0.00000 0.00001 -0.00002 -0.00001 2.85781 R13 2.07413 0.00000 0.00000 -0.00001 -0.00001 2.07412 R14 2.07413 0.00000 0.00000 -0.00001 -0.00001 2.07412 R15 2.87399 0.00001 -0.00004 0.00010 0.00006 2.87405 R16 2.62045 -0.00001 0.00000 -0.00002 -0.00002 2.62044 R17 1.82826 0.00000 0.00001 0.00000 0.00000 1.82826 A1 1.92411 0.00000 -0.00003 0.00003 0.00000 1.92411 A2 1.91671 0.00000 0.00000 -0.00003 -0.00002 1.91669 A3 1.90548 0.00001 0.00001 0.00002 0.00003 1.90551 A4 1.91671 0.00000 0.00000 -0.00002 -0.00002 1.91669 A5 1.90548 0.00001 0.00001 0.00002 0.00003 1.90551 A6 1.89502 0.00000 0.00001 -0.00002 -0.00001 1.89501 A7 1.93492 0.00000 -0.00002 0.00001 -0.00001 1.93491 A8 1.92376 0.00000 0.00000 0.00000 0.00000 1.92375 A9 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A10 1.92140 0.00000 0.00001 -0.00003 -0.00002 1.92138 A11 1.89135 0.00000 0.00000 0.00001 0.00001 1.89137 A12 1.89651 0.00000 0.00001 0.00000 0.00000 1.89651 A13 1.93492 0.00000 -0.00002 0.00001 -0.00001 1.93491 A14 1.92140 0.00000 0.00001 -0.00003 -0.00002 1.92138 A15 1.89135 0.00000 0.00000 0.00002 0.00002 1.89137 A16 1.92376 0.00000 0.00000 0.00000 0.00000 1.92375 A17 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A18 1.89651 0.00000 0.00001 0.00000 0.00001 1.89651 A19 1.91679 0.00000 -0.00003 0.00008 0.00005 1.91684 A20 1.85700 0.00000 0.00001 -0.00003 -0.00002 1.85698 A21 1.98526 0.00001 0.00001 0.00003 0.00004 1.98530 A22 1.85700 0.00000 0.00001 -0.00004 -0.00003 1.85697 A23 1.98527 0.00001 0.00001 0.00000 0.00001 1.98528 A24 1.85204 -0.00002 -0.00001 -0.00006 -0.00007 1.85197 A25 1.91594 0.00000 0.00001 0.00004 0.00005 1.91599 A26 1.91594 0.00000 0.00001 0.00004 0.00005 1.91599 A27 1.89299 0.00000 -0.00001 -0.00002 -0.00003 1.89296 A28 1.91221 0.00000 -0.00003 0.00001 -0.00001 1.91220 A29 1.91332 0.00000 0.00001 -0.00003 -0.00002 1.91330 A30 1.91333 0.00000 0.00001 -0.00005 -0.00004 1.91329 A31 1.92828 -0.00001 -0.00001 -0.00001 -0.00002 1.92826 D1 3.14075 0.00000 0.00000 0.00004 0.00004 3.14079 D2 1.03783 0.00000 0.00003 -0.00003 0.00000 1.03782 D3 -1.05231 0.00000 0.00001 0.00002 0.00003 -1.05228 D4 -1.03786 0.00000 -0.00002 0.00010 0.00007 -1.03778 D5 -3.14078 0.00000 0.00000 0.00003 0.00003 -3.14075 D6 1.05227 0.00000 -0.00001 0.00007 0.00007 1.05233 D7 1.05145 0.00000 -0.00001 0.00007 0.00006 1.05151 D8 -1.05148 0.00000 0.00001 0.00000 0.00001 -1.05146 D9 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D10 3.10206 0.00000 0.00003 0.00014 0.00018 3.10224 D11 -1.07594 0.00000 0.00003 0.00023 0.00026 -1.07568 D12 1.02439 0.00000 0.00003 0.00016 0.00019 1.02458 D13 -1.07812 0.00000 0.00001 0.00017 0.00019 -1.07793 D14 1.02707 0.00000 0.00001 0.00026 0.00027 1.02733 D15 3.12740 0.00000 0.00001 0.00019 0.00020 3.12760 D16 1.00949 0.00000 0.00003 0.00014 0.00017 1.00967 D17 3.11468 0.00000 0.00003 0.00023 0.00025 3.11493 D18 -1.06817 0.00000 0.00003 0.00016 0.00019 -1.06799 D19 1.07806 0.00000 -0.00001 -0.00007 -0.00007 1.07799 D20 -1.02712 0.00000 0.00000 -0.00015 -0.00015 -1.02728 D21 -3.12745 0.00000 0.00000 -0.00010 -0.00010 -3.12755 D22 -3.10211 0.00000 -0.00003 -0.00005 -0.00007 -3.10218 D23 1.07589 0.00000 -0.00002 -0.00013 -0.00015 1.07574 D24 -1.02444 0.00000 -0.00002 -0.00007 -0.00010 -1.02454 D25 -1.00955 0.00000 -0.00002 -0.00005 -0.00007 -1.00962 D26 -3.11473 0.00000 -0.00002 -0.00013 -0.00015 -3.11488 D27 1.06813 0.00000 -0.00002 -0.00008 -0.00010 1.06803 D28 -1.02152 0.00000 -0.00001 -0.00031 -0.00033 -1.02185 D29 1.07024 0.00000 0.00000 -0.00029 -0.00030 1.06994 D30 -3.11329 0.00000 -0.00002 -0.00032 -0.00035 -3.11364 D31 1.02177 0.00000 -0.00004 -0.00026 -0.00030 1.02147 D32 3.11353 0.00000 -0.00003 -0.00024 -0.00027 3.11327 D33 -1.07000 0.00000 -0.00005 -0.00027 -0.00032 -1.07032 D34 -3.14146 0.00000 -0.00003 -0.00031 -0.00034 3.14139 D35 -1.04970 0.00000 -0.00002 -0.00029 -0.00031 -1.05000 D36 1.04995 0.00000 -0.00004 -0.00032 -0.00036 1.04960 D37 1.10599 0.00001 -0.00001 0.00007 0.00006 1.10605 D38 -1.10623 -0.00001 0.00001 -0.00007 -0.00006 -1.10629 D39 3.14147 0.00000 0.00000 0.00002 0.00002 3.14148 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000634 0.000060 NO RMS Displacement 0.000172 0.000040 NO Predicted change in Energy=-5.579058D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574880 0.922185 -0.000095 2 1 0 1.544499 1.544900 -0.894769 3 1 0 1.544499 1.545139 0.894412 4 1 0 2.482939 0.319567 -0.000015 5 6 0 0.414954 -0.873576 1.235619 6 6 0 0.414983 -0.873945 -1.235300 7 1 0 -0.471556 -1.503790 1.236256 8 1 0 1.321071 -1.478398 1.207822 9 1 0 0.420849 -0.230371 2.116235 10 1 0 1.321069 -1.478804 -1.207276 11 1 0 -0.471558 -1.504118 -1.235794 12 1 0 0.420954 -0.231004 -2.116108 13 6 0 -0.879871 0.841465 -0.000127 14 1 0 -0.832967 1.470613 0.898010 15 1 0 -0.832732 1.470611 -0.898253 16 7 0 0.385621 -0.002103 0.000028 17 8 0 -1.938965 -0.053626 -0.000281 18 1 0 -2.782535 0.420073 -0.000287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 H 1.090476 1.789181 0.000000 4 H 1.089826 1.784011 1.784011 0.000000 5 C 2.469246 3.415179 2.691185 2.688298 0.000000 6 C 2.469246 2.691204 3.415179 2.688279 2.470919 7 H 3.406145 4.230869 3.671145 3.685382 1.087690 8 H 2.699312 3.689328 3.047938 2.457943 1.089785 9 H 2.671896 3.671556 2.430613 3.005522 1.090519 10 H 2.699344 3.048010 3.689342 2.457958 2.674899 11 H 3.406142 3.671143 4.230866 3.685380 2.700253 12 H 2.671873 2.430609 3.671549 3.005456 3.412771 13 C 2.456078 2.678204 2.678232 3.403068 2.478912 14 H 2.627755 2.978577 2.378637 3.623064 2.677033 15 H 2.627557 2.378394 2.978327 3.622901 3.406662 16 N 1.506202 2.129994 2.129995 2.121842 1.512286 17 O 3.646822 3.935723 3.935866 4.437624 2.782211 18 H 4.386250 4.559447 4.559549 5.266434 3.664004 6 7 8 9 10 6 C 0.000000 7 H 2.700231 0.000000 8 H 2.674921 1.793032 0.000000 9 H 3.412772 1.786713 1.786949 0.000000 10 H 1.089785 3.030673 2.415098 3.662609 0.000000 11 H 1.087691 2.472050 3.030749 3.695256 1.793032 12 H 1.090519 3.695254 3.662610 4.232343 1.786949 13 C 2.478898 2.682459 3.418340 2.705493 3.418332 14 H 3.406662 3.015311 3.665042 2.439154 4.215586 15 H 2.677189 3.678810 4.215575 3.681297 3.665161 16 N 1.512286 2.125577 2.124448 2.128774 2.124451 17 O 2.781954 2.405263 3.757302 3.174838 3.757099 18 H 3.663859 3.251294 4.680097 3.894151 4.679971 11 12 13 14 15 11 H 0.000000 12 H 1.786714 0.000000 13 C 2.682415 2.705497 0.000000 14 H 3.678690 3.681403 1.097578 0.000000 15 H 3.015525 2.439343 1.097578 1.796264 0.000000 16 N 2.125573 2.128774 1.520880 2.111924 2.111914 17 O 2.404933 3.174493 1.386675 2.086495 2.086481 18 H 3.251093 3.893962 1.948770 2.389851 2.389918 16 17 18 16 N 0.000000 17 O 2.325157 0.000000 18 H 3.196162 0.967472 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575119 0.921766 -0.000081 2 1 0 1.544806 1.544680 -0.894618 3 1 0 1.545040 1.544538 0.894563 4 1 0 2.482998 0.318877 -0.000248 5 6 0 0.414819 -0.873913 1.235403 6 6 0 0.414525 -0.873756 -1.235516 7 1 0 -0.471878 -1.503863 1.236022 8 1 0 1.320753 -1.478999 1.207359 9 1 0 0.421021 -0.230898 2.116155 10 1 0 1.320435 -1.478890 -1.207740 11 1 0 -0.472203 -1.503664 -1.236028 12 1 0 0.420572 -0.230629 -2.116188 13 6 0 -0.879656 0.841777 0.000192 14 1 0 -0.832448 1.470719 0.898457 15 1 0 -0.832448 1.471100 -0.897807 16 7 0 0.385585 -0.002168 0.000002 17 8 0 -1.939017 -0.052999 -0.000014 18 1 0 -2.782446 0.420951 0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734154 2.7358204 2.7259303 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 286.0250767293 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: "\\ic.ac.uk\homes\kk2311\Desktop\OH\opt1\KK_OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000052 0.000021 Ang= -0.01 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) = -289.393219051 A.U. after 7 cycles NFock= 7 Conv=0.40D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002446 -0.000003085 0.000000469 2 1 -0.000000406 0.000000520 -0.000000344 3 1 -0.000000816 0.000001294 0.000000757 4 1 0.000000765 0.000000406 0.000000374 5 6 -0.000000127 0.000005099 -0.000003925 6 6 -0.000000100 0.000002235 0.000001976 7 1 -0.000000391 -0.000000354 0.000000091 8 1 -0.000000168 -0.000001747 -0.000000119 9 1 0.000000805 -0.000001346 -0.000000088 10 1 0.000000960 -0.000000427 0.000000834 11 1 0.000002274 0.000000617 -0.000001344 12 1 0.000000115 -0.000001227 0.000000028 13 6 -0.000009087 0.000002902 -0.000002897 14 1 0.000000682 -0.000000443 -0.000000881 15 1 0.000000313 -0.000000114 0.000000581 16 7 0.000006090 -0.000006217 0.000000047 17 8 0.000003949 0.000001267 0.000003816 18 1 -0.000002411 0.000000620 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009087 RMS 0.000002366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007907 RMS 0.000001569 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.42D-09 DEPred=-5.58D-09 R= 4.33D-01 Trust test= 4.33D-01 RLast= 1.22D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.00275 0.00287 0.00446 0.01870 Eigenvalues --- 0.04325 0.04790 0.04945 0.05549 0.05855 Eigenvalues --- 0.05873 0.05875 0.05885 0.05892 0.06059 Eigenvalues --- 0.06329 0.09860 0.13437 0.14264 0.14498 Eigenvalues --- 0.15694 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16395 Eigenvalues --- 0.22877 0.29258 0.31142 0.31963 0.32621 Eigenvalues --- 0.33935 0.33962 0.34720 0.34754 0.34758 Eigenvalues --- 0.34766 0.34826 0.34839 0.34891 0.35084 Eigenvalues --- 0.35264 0.48771 0.53871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.71051450D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.68881 0.33054 -0.01238 -0.00696 Iteration 1 RMS(Cart)= 0.00013005 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R2 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R3 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R4 2.84631 0.00000 -0.00001 0.00001 0.00000 2.84631 R5 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R6 2.05939 0.00000 0.00000 0.00000 0.00000 2.05940 R7 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R8 2.85781 0.00000 0.00000 -0.00001 -0.00001 2.85779 R9 2.05939 0.00000 0.00000 0.00000 0.00000 2.05940 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R12 2.85781 0.00000 0.00000 -0.00001 -0.00001 2.85780 R13 2.07412 0.00000 0.00000 -0.00001 -0.00001 2.07412 R14 2.07412 0.00000 0.00000 -0.00001 0.00000 2.07412 R15 2.87405 0.00001 -0.00001 0.00005 0.00004 2.87409 R16 2.62044 0.00000 0.00001 -0.00001 -0.00001 2.62043 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92411 0.00000 0.00000 -0.00001 0.00000 1.92410 A2 1.91669 0.00000 0.00001 -0.00001 -0.00001 1.91668 A3 1.90551 0.00000 -0.00001 0.00002 0.00001 1.90551 A4 1.91669 0.00000 0.00001 -0.00001 -0.00001 1.91668 A5 1.90551 0.00000 -0.00001 0.00002 0.00001 1.90551 A6 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A7 1.93491 0.00000 0.00000 -0.00001 -0.00001 1.93491 A8 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A9 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A10 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92137 A11 1.89137 0.00000 0.00000 0.00001 0.00001 1.89137 A12 1.89651 0.00000 0.00000 0.00001 0.00001 1.89652 A13 1.93491 0.00000 0.00000 -0.00001 -0.00001 1.93491 A14 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92137 A15 1.89137 0.00000 -0.00001 0.00001 0.00000 1.89137 A16 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A17 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A18 1.89651 0.00000 0.00000 0.00001 0.00001 1.89652 A19 1.91684 0.00000 -0.00001 0.00003 0.00002 1.91686 A20 1.85698 0.00000 0.00000 -0.00002 -0.00002 1.85696 A21 1.98530 0.00000 -0.00002 0.00001 0.00000 1.98530 A22 1.85697 0.00000 0.00001 -0.00002 -0.00001 1.85696 A23 1.98528 0.00000 -0.00001 0.00003 0.00002 1.98530 A24 1.85197 0.00000 0.00002 -0.00004 -0.00002 1.85196 A25 1.91599 0.00000 -0.00002 0.00003 0.00001 1.91600 A26 1.91599 0.00000 -0.00002 0.00003 0.00001 1.91600 A27 1.89296 0.00000 0.00001 -0.00002 -0.00002 1.89294 A28 1.91220 0.00000 0.00001 -0.00002 -0.00001 1.91219 A29 1.91330 0.00000 0.00000 -0.00001 -0.00001 1.91329 A30 1.91329 0.00000 0.00001 0.00000 0.00001 1.91330 A31 1.92826 0.00000 0.00001 -0.00001 0.00000 1.92826 D1 3.14079 0.00000 -0.00001 -0.00002 -0.00003 3.14076 D2 1.03782 0.00000 0.00000 -0.00003 -0.00004 1.03779 D3 -1.05228 0.00000 -0.00001 -0.00003 -0.00004 -1.05232 D4 -1.03778 0.00000 -0.00002 0.00000 -0.00003 -1.03781 D5 -3.14075 0.00000 -0.00001 -0.00002 -0.00003 -3.14078 D6 1.05233 0.00000 -0.00002 -0.00002 -0.00004 1.05230 D7 1.05151 0.00000 -0.00002 -0.00001 -0.00003 1.05148 D8 -1.05146 0.00000 -0.00001 -0.00003 -0.00003 -1.05150 D9 -3.14156 0.00000 -0.00002 -0.00003 -0.00004 3.14158 D10 3.10224 0.00000 -0.00006 -0.00003 -0.00009 3.10215 D11 -1.07568 0.00000 -0.00008 0.00001 -0.00007 -1.07576 D12 1.02458 0.00000 -0.00006 -0.00001 -0.00007 1.02451 D13 -1.07793 0.00000 -0.00006 -0.00004 -0.00009 -1.07803 D14 1.02733 0.00000 -0.00008 0.00001 -0.00008 1.02726 D15 3.12760 0.00000 -0.00006 -0.00001 -0.00008 3.12752 D16 1.00967 0.00000 -0.00006 -0.00004 -0.00009 1.00958 D17 3.11493 0.00000 -0.00008 0.00000 -0.00008 3.11486 D18 -1.06799 0.00000 -0.00006 -0.00002 -0.00008 -1.06806 D19 1.07799 0.00000 0.00002 -0.00002 0.00000 1.07799 D20 -1.02728 0.00000 0.00005 -0.00006 -0.00002 -1.02729 D21 -3.12755 0.00000 0.00003 -0.00003 0.00000 -3.12756 D22 -3.10218 0.00000 0.00002 -0.00002 0.00000 -3.10218 D23 1.07574 0.00000 0.00005 -0.00006 -0.00002 1.07572 D24 -1.02454 0.00000 0.00003 -0.00004 -0.00001 -1.02454 D25 -1.00962 0.00000 0.00002 -0.00001 0.00001 -1.00961 D26 -3.11488 0.00000 0.00005 -0.00006 -0.00001 -3.11489 D27 1.06803 0.00000 0.00003 -0.00003 0.00000 1.06803 D28 -1.02185 0.00000 0.00010 0.00016 0.00027 -1.02158 D29 1.06994 0.00000 0.00009 0.00018 0.00027 1.07021 D30 -3.11364 0.00000 0.00011 0.00015 0.00026 -3.11338 D31 1.02147 0.00000 0.00010 0.00017 0.00027 1.02174 D32 3.11327 0.00000 0.00009 0.00019 0.00027 3.11354 D33 -1.07032 0.00000 0.00011 0.00016 0.00026 -1.07005 D34 3.14139 0.00000 0.00011 0.00018 0.00029 -3.14151 D35 -1.05000 0.00000 0.00010 0.00019 0.00029 -1.04971 D36 1.04960 0.00000 0.00012 0.00016 0.00028 1.04988 D37 1.10605 0.00000 -0.00002 0.00003 0.00001 1.10606 D38 -1.10629 0.00000 0.00002 -0.00004 -0.00003 -1.10631 D39 3.14148 0.00000 -0.00001 -0.00002 -0.00002 3.14146 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000555 0.000060 NO RMS Displacement 0.000130 0.000040 NO Predicted change in Energy=-2.194491D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574874 0.922200 -0.000056 2 1 0 1.544547 1.544907 -0.894737 3 1 0 1.544434 1.545163 0.894444 4 1 0 2.482944 0.319597 0.000088 5 6 0 0.414899 -0.873599 1.235572 6 6 0 0.415040 -0.873932 -1.235331 7 1 0 -0.471651 -1.503756 1.236196 8 1 0 1.320974 -1.478487 1.207772 9 1 0 0.420837 -0.230419 2.116205 10 1 0 1.321131 -1.478784 -1.207280 11 1 0 -0.471491 -1.504115 -1.235873 12 1 0 0.421044 -0.230988 -2.116136 13 6 0 -0.879881 0.841475 -0.000180 14 1 0 -0.832857 1.470792 0.897829 15 1 0 -0.832839 1.470435 -0.898439 16 7 0 0.385627 -0.002106 0.000002 17 8 0 -1.938959 -0.053627 -0.000008 18 1 0 -2.782537 0.420063 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 H 1.090476 1.789180 0.000000 4 H 1.089827 1.784009 1.784009 0.000000 5 C 2.469253 3.415185 2.691213 2.688298 0.000000 6 C 2.469253 2.691203 3.415186 2.688307 2.470903 7 H 3.406148 4.230872 3.671145 3.685405 1.087690 8 H 2.699372 3.689368 3.048043 2.458003 1.089786 9 H 2.671870 3.671549 2.430609 3.005454 1.090518 10 H 2.699352 3.048001 3.689359 2.457992 2.674889 11 H 3.406150 3.671147 4.230875 3.685405 2.700236 12 H 2.671884 2.430613 3.671554 3.005491 3.412760 13 C 2.456082 2.678227 2.678215 3.403080 2.478915 14 H 2.627607 2.978395 2.378457 3.622944 2.677150 15 H 2.627686 2.378555 2.978497 3.623009 3.406662 16 N 1.506203 2.130000 2.130000 2.121846 1.512280 17 O 3.646815 3.935818 3.935760 4.437626 2.782025 18 H 4.386247 4.559549 4.559446 5.266439 3.663848 6 7 8 9 10 6 C 0.000000 7 H 2.700249 0.000000 8 H 2.674875 1.793028 0.000000 9 H 3.412760 1.786712 1.786944 0.000000 10 H 1.089786 3.030720 2.415052 3.662580 0.000000 11 H 1.087690 2.472068 3.030674 3.695264 1.793029 12 H 1.090518 3.695263 3.662580 4.232341 1.786944 13 C 2.478919 2.682422 3.418353 2.705533 3.418355 14 H 3.406662 3.015443 3.665146 2.439325 4.215584 15 H 2.677079 3.678714 4.215587 3.681397 3.665086 16 N 1.512281 2.125571 2.124448 2.128774 2.124447 17 O 2.782128 2.405009 3.757143 3.174626 3.757228 18 H 3.664011 3.251067 4.679956 3.893973 4.680090 11 12 13 14 15 11 H 0.000000 12 H 1.786710 0.000000 13 C 2.682445 2.705523 0.000000 14 H 3.678769 3.681346 1.097575 0.000000 15 H 3.015357 2.439231 1.097576 1.796269 0.000000 16 N 2.125575 2.128775 1.520902 2.111924 2.111926 17 O 2.405148 3.174755 1.386670 2.086487 2.086491 18 H 3.251275 3.894208 1.948765 2.389847 2.389939 16 17 18 16 N 0.000000 17 O 2.325157 0.000000 18 H 3.196168 0.967474 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575113 0.921778 -0.000057 2 1 0 1.544972 1.544494 -0.894738 3 1 0 1.544860 1.544750 0.894443 4 1 0 2.483003 0.318903 0.000087 5 6 0 0.414602 -0.873674 1.235571 6 6 0 0.414743 -0.874007 -1.235332 7 1 0 -0.472137 -1.503566 1.236195 8 1 0 1.320496 -1.478833 1.207771 9 1 0 0.420732 -0.230496 2.116204 10 1 0 1.320652 -1.479131 -1.207281 11 1 0 -0.471977 -1.503925 -1.235874 12 1 0 0.420938 -0.231066 -2.116137 13 6 0 -0.879666 0.841787 -0.000181 14 1 0 -0.832453 1.471089 0.897828 15 1 0 -0.832435 1.470732 -0.898441 16 7 0 0.385591 -0.002172 0.000001 17 8 0 -1.939011 -0.052998 -0.000009 18 1 0 -2.782447 0.420944 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733983 2.7358333 2.7259208 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 286.0249500757 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: "\\ic.ac.uk\homes\kk2311\Desktop\OH\opt1\KK_OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000054 0.000000 Ang= 0.01 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 7 cycles NFock= 7 Conv=0.23D-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 0.000000344 -0.000005114 -0.000000216 2 1 -0.000001561 0.000000521 -0.000000528 3 1 -0.000001364 0.000000147 0.000000333 4 1 0.000000081 0.000000303 -0.000000180 5 6 0.000001732 0.000001918 0.000000095 6 6 0.000001734 0.000003300 0.000000803 7 1 0.000001072 0.000000344 0.000000404 8 1 0.000000583 -0.000000222 -0.000000954 9 1 -0.000000096 -0.000000271 0.000000184 10 1 0.000000039 -0.000000858 0.000000606 11 1 -0.000000208 -0.000000139 0.000000200 12 1 0.000000230 -0.000000327 -0.000000147 13 6 0.000000511 -0.000005710 0.000001410 14 1 -0.000000630 0.000001152 0.000000056 15 1 -0.000000391 0.000000930 0.000000043 16 7 0.000000485 0.000001424 0.000000046 17 8 -0.000001074 0.000003274 -0.000002020 18 1 -0.000001489 -0.000000672 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005710 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005620 RMS 0.000001195 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= -1.27D-09 DEPred=-2.19D-09 R= 5.81D-01 Trust test= 5.81D-01 RLast= 8.68D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.00284 0.00336 0.00578 0.01872 Eigenvalues --- 0.04513 0.04923 0.05067 0.05700 0.05855 Eigenvalues --- 0.05875 0.05880 0.05885 0.05891 0.06263 Eigenvalues --- 0.06365 0.09189 0.13437 0.13763 0.14731 Eigenvalues --- 0.15428 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16114 0.16282 0.16580 Eigenvalues --- 0.21172 0.29451 0.31187 0.32016 0.33401 Eigenvalues --- 0.33953 0.34461 0.34710 0.34758 0.34761 Eigenvalues --- 0.34822 0.34831 0.34839 0.34898 0.35195 Eigenvalues --- 0.35352 0.48780 0.53815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.93645790D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.60793 0.28686 0.11907 -0.00144 -0.01241 Iteration 1 RMS(Cart)= 0.00005194 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 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R2 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R3 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R4 2.84631 0.00000 -0.00001 0.00000 -0.00001 2.84630 R5 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R6 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R7 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R8 2.85779 0.00000 0.00000 -0.00001 0.00000 2.85779 R9 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R12 2.85780 0.00000 0.00000 -0.00001 0.00000 2.85779 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 2.87409 0.00000 -0.00002 0.00002 0.00001 2.87409 R16 2.62043 0.00000 0.00001 -0.00001 0.00000 2.62043 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92410 0.00000 0.00001 -0.00001 0.00000 1.92410 A2 1.91668 0.00000 0.00001 0.00000 0.00000 1.91669 A3 1.90551 0.00000 -0.00001 0.00000 -0.00001 1.90551 A4 1.91668 0.00000 0.00001 0.00000 0.00000 1.91669 A5 1.90551 0.00000 -0.00001 0.00000 -0.00001 1.90551 A6 1.89501 0.00000 0.00000 0.00001 0.00001 1.89502 A7 1.93491 0.00000 0.00001 -0.00001 0.00000 1.93490 A8 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A9 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A10 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A11 1.89137 0.00000 0.00000 0.00000 -0.00001 1.89137 A12 1.89652 0.00000 -0.00001 0.00001 0.00000 1.89653 A13 1.93491 0.00000 0.00001 -0.00001 0.00000 1.93490 A14 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A15 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A16 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A17 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A18 1.89652 0.00000 0.00000 0.00001 0.00001 1.89653 A19 1.91686 0.00000 -0.00001 0.00000 -0.00001 1.91685 A20 1.85696 0.00000 0.00001 -0.00001 0.00000 1.85696 A21 1.98530 0.00000 0.00000 0.00001 0.00000 1.98530 A22 1.85696 0.00000 0.00000 -0.00001 0.00000 1.85696 A23 1.98530 0.00000 -0.00001 0.00000 -0.00001 1.98530 A24 1.85196 0.00001 0.00001 0.00001 0.00002 1.85197 A25 1.91600 0.00000 -0.00001 0.00000 -0.00001 1.91599 A26 1.91600 0.00000 -0.00001 0.00000 -0.00001 1.91599 A27 1.89294 0.00000 0.00001 -0.00001 0.00000 1.89294 A28 1.91219 0.00000 0.00001 -0.00001 0.00000 1.91219 A29 1.91329 0.00000 0.00000 0.00001 0.00001 1.91331 A30 1.91330 0.00000 0.00000 0.00001 0.00001 1.91330 A31 1.92826 0.00000 0.00000 0.00000 0.00001 1.92827 D1 3.14076 0.00000 0.00001 0.00000 0.00001 3.14077 D2 1.03779 0.00000 0.00001 0.00001 0.00002 1.03781 D3 -1.05232 0.00000 0.00001 0.00001 0.00002 -1.05230 D4 -1.03781 0.00000 0.00001 -0.00001 0.00000 -1.03781 D5 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14077 D6 1.05230 0.00000 0.00001 0.00000 0.00001 1.05230 D7 1.05148 0.00000 0.00001 0.00000 0.00001 1.05148 D8 -1.05150 0.00000 0.00001 0.00001 0.00002 -1.05148 D9 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D10 3.10215 0.00000 -0.00001 -0.00002 -0.00003 3.10212 D11 -1.07576 0.00000 -0.00002 -0.00003 -0.00005 -1.07580 D12 1.02451 0.00000 -0.00002 -0.00002 -0.00003 1.02448 D13 -1.07803 0.00000 0.00000 -0.00003 -0.00004 -1.07806 D14 1.02726 0.00000 -0.00002 -0.00004 -0.00005 1.02720 D15 3.12752 0.00000 -0.00001 -0.00003 -0.00004 3.12748 D16 1.00958 0.00000 0.00000 -0.00003 -0.00003 1.00954 D17 3.11486 0.00000 -0.00002 -0.00003 -0.00005 3.11481 D18 -1.06806 0.00000 -0.00001 -0.00002 -0.00003 -1.06810 D19 1.07799 0.00000 0.00003 0.00004 0.00007 1.07806 D20 -1.02729 0.00000 0.00004 0.00004 0.00008 -1.02721 D21 -3.12756 0.00000 0.00003 0.00003 0.00006 -3.12749 D22 -3.10218 0.00000 0.00003 0.00003 0.00006 -3.10212 D23 1.07572 0.00000 0.00004 0.00003 0.00008 1.07580 D24 -1.02454 0.00000 0.00004 0.00002 0.00006 -1.02449 D25 -1.00961 0.00000 0.00003 0.00004 0.00006 -1.00955 D26 -3.11489 0.00000 0.00004 0.00004 0.00008 -3.11481 D27 1.06803 0.00000 0.00003 0.00003 0.00006 1.06809 D28 -1.02158 0.00000 -0.00007 -0.00001 -0.00009 -1.02167 D29 1.07021 0.00000 -0.00008 -0.00001 -0.00009 1.07012 D30 -3.11338 0.00000 -0.00006 -0.00001 -0.00008 -3.11346 D31 1.02174 0.00000 -0.00007 -0.00002 -0.00010 1.02165 D32 3.11354 0.00000 -0.00008 -0.00002 -0.00010 3.11344 D33 -1.07005 0.00000 -0.00006 -0.00002 -0.00009 -1.07014 D34 -3.14151 0.00000 -0.00008 -0.00002 -0.00010 3.14158 D35 -1.04971 0.00000 -0.00008 -0.00002 -0.00010 -1.04981 D36 1.04988 0.00000 -0.00007 -0.00002 -0.00009 1.04979 D37 1.10606 0.00000 -0.00001 0.00000 -0.00001 1.10605 D38 -1.10631 0.00000 0.00001 -0.00001 0.00001 -1.10631 D39 3.14146 0.00000 0.00001 0.00000 0.00000 3.14147 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000182 0.000060 NO RMS Displacement 0.000052 0.000040 NO Predicted change in Energy=-6.089851D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574861 0.922198 -0.000069 2 1 0 1.544503 1.544910 -0.894747 3 1 0 1.544429 1.545160 0.894433 4 1 0 2.482938 0.319605 0.000053 5 6 0 0.414932 -0.873594 1.235583 6 6 0 0.415036 -0.873940 -1.235316 7 1 0 -0.471627 -1.503737 1.236250 8 1 0 1.320995 -1.478499 1.207741 9 1 0 0.420922 -0.230413 2.116215 10 1 0 1.321099 -1.478833 -1.207231 11 1 0 -0.471521 -1.504086 -1.235881 12 1 0 0.421095 -0.231004 -2.116126 13 6 0 -0.879892 0.841470 -0.000163 14 1 0 -0.832903 1.470731 0.897888 15 1 0 -0.832811 1.470493 -0.898376 16 7 0 0.385622 -0.002109 0.000011 17 8 0 -1.938984 -0.053615 -0.000100 18 1 0 -2.782558 0.420082 -0.000090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 H 1.090477 1.789180 0.000000 4 H 1.089827 1.784012 1.784012 0.000000 5 C 2.469239 3.415172 2.691192 2.688291 0.000000 6 C 2.469239 2.691192 3.415172 2.688290 2.470899 7 H 3.406136 4.230860 3.671116 3.685406 1.087689 8 H 2.699370 3.689364 3.048048 2.458007 1.089786 9 H 2.671843 3.671525 2.430572 3.005424 1.090518 10 H 2.699368 3.048044 3.689363 2.458004 2.674844 11 H 3.406137 3.671117 4.230861 3.685405 2.700269 12 H 2.671844 2.430573 3.671526 3.005426 3.412758 13 C 2.456080 2.678209 2.678211 3.403082 2.478928 14 H 2.627649 2.978440 2.378499 3.622982 2.677124 15 H 2.627635 2.378482 2.978424 3.622970 3.406669 16 N 1.506198 2.129992 2.129992 2.121847 1.512278 17 O 3.646823 3.935779 3.935789 4.437644 2.782122 18 H 4.386254 4.559508 4.559472 5.266455 3.663937 6 7 8 9 10 6 C 0.000000 7 H 2.700270 0.000000 8 H 2.674842 1.793026 0.000000 9 H 3.412758 1.786711 1.786945 0.000000 10 H 1.089786 3.030691 2.414971 3.662535 0.000000 11 H 1.087690 2.472131 3.030685 3.695300 1.793026 12 H 1.090518 3.695298 3.662534 4.232341 1.786946 13 C 2.478926 2.682424 3.418361 2.705569 3.418360 14 H 3.406669 3.015373 3.665139 2.439322 4.215587 15 H 2.677129 3.678740 4.215586 3.681397 3.665139 16 N 1.512278 2.125571 2.124443 2.128776 2.124444 17 O 2.782104 2.405110 3.757211 3.174776 3.757200 18 H 3.663999 3.251157 4.680023 3.894120 4.680072 11 12 13 14 15 11 H 0.000000 12 H 1.786710 0.000000 13 C 2.682425 2.705563 0.000000 14 H 3.678737 3.681399 1.097576 0.000000 15 H 3.015388 2.439322 1.097576 1.796264 0.000000 16 N 2.125572 2.128776 1.520905 2.111930 2.111927 17 O 2.405092 3.174745 1.386670 2.086487 2.086486 18 H 3.251230 3.894216 1.948771 2.389850 2.389936 16 17 18 16 N 0.000000 17 O 2.325176 0.000000 18 H 3.196188 0.967475 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575087 0.921804 -0.000061 2 1 0 1.544905 1.544524 -0.894740 3 1 0 1.544830 1.544774 0.894441 4 1 0 2.482995 0.318955 0.000061 5 6 0 0.414654 -0.873663 1.235591 6 6 0 0.414758 -0.874008 -1.235309 7 1 0 -0.472082 -1.503556 1.236258 8 1 0 1.320547 -1.478822 1.207748 9 1 0 0.420824 -0.230483 2.116222 10 1 0 1.320650 -1.479156 -1.207223 11 1 0 -0.471976 -1.503905 -1.235873 12 1 0 0.420997 -0.231074 -2.116119 13 6 0 -0.879688 0.841766 -0.000155 14 1 0 -0.832522 1.471014 0.897895 15 1 0 -0.832431 1.470776 -0.898368 16 7 0 0.385589 -0.002169 0.000018 17 8 0 -1.939031 -0.053022 -0.000093 18 1 0 -2.782473 0.420913 -0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734052 2.7358132 2.7258987 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 286.0246136106 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: "\\ic.ac.uk\homes\kk2311\Desktop\OH\opt1\KK_OH_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000004 -0.000009 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) = -289.393219053 A.U. after 6 cycles NFock= 6 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 0.000000097 -0.000001289 -0.000000004 2 1 -0.000000387 0.000000291 0.000000024 3 1 -0.000000398 0.000000309 -0.000000009 4 1 -0.000000257 0.000000251 0.000000012 5 6 0.000000424 0.000001285 -0.000000192 6 6 0.000000431 0.000001207 0.000000137 7 1 -0.000000184 -0.000000382 -0.000000083 8 1 0.000000011 -0.000000113 -0.000000147 9 1 -0.000000148 0.000000061 0.000000039 10 1 0.000000031 -0.000000092 0.000000153 11 1 -0.000000135 -0.000000366 0.000000054 12 1 -0.000000170 0.000000076 -0.000000037 13 6 -0.000000385 -0.000003032 -0.000000022 14 1 0.000000065 0.000000408 0.000000262 15 1 0.000000097 0.000000363 -0.000000307 16 7 -0.000000483 0.000000796 0.000000069 17 8 0.000001285 0.000000715 -0.000000067 18 1 0.000000107 -0.000000489 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001996 RMS 0.000000375 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= -7.36D-10 DEPred=-6.09D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.69D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00284 0.00348 0.00587 0.01872 Eigenvalues --- 0.04537 0.04924 0.05116 0.05578 0.05831 Eigenvalues --- 0.05875 0.05885 0.05890 0.05901 0.06274 Eigenvalues --- 0.06347 0.09388 0.13438 0.14528 0.14724 Eigenvalues --- 0.15462 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16138 0.16291 0.16465 Eigenvalues --- 0.21978 0.29365 0.31197 0.31684 0.33888 Eigenvalues --- 0.33953 0.34319 0.34679 0.34758 0.34761 Eigenvalues --- 0.34773 0.34828 0.34839 0.34861 0.35196 Eigenvalues --- 0.36034 0.49473 0.54026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.24026516D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.86695 0.07098 0.03189 0.02257 0.00761 Iteration 1 RMS(Cart)= 0.00000376 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 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R2 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R3 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R4 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R5 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R6 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R7 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R8 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R9 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R12 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 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 2.87409 0.00000 -0.00001 0.00000 -0.00001 2.87409 R16 2.62043 0.00000 0.00000 0.00000 0.00000 2.62042 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A2 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A3 1.90551 0.00000 0.00000 0.00000 0.00000 1.90550 A4 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A5 1.90551 0.00000 0.00000 0.00000 0.00000 1.90550 A6 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A7 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A8 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A9 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A10 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A11 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A12 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A13 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A14 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A15 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A16 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A17 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A18 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A19 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A20 1.85696 0.00000 0.00000 0.00000 0.00000 1.85697 A21 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A22 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A23 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A24 1.85197 0.00000 0.00000 0.00000 0.00000 1.85197 A25 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.89294 0.00000 0.00000 0.00000 0.00000 1.89295 A28 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A29 1.91331 0.00000 0.00000 0.00000 0.00000 1.91331 A30 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D2 1.03781 0.00000 0.00000 0.00000 0.00000 1.03781 D3 -1.05230 0.00000 0.00000 0.00000 0.00000 -1.05230 D4 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D5 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14078 D6 1.05230 0.00000 0.00000 0.00000 0.00000 1.05230 D7 1.05148 0.00000 0.00000 0.00000 0.00000 1.05148 D8 -1.05148 0.00000 0.00000 0.00000 0.00000 -1.05148 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.10212 0.00000 0.00000 0.00001 0.00000 3.10212 D11 -1.07580 0.00000 0.00000 0.00001 0.00000 -1.07580 D12 1.02448 0.00000 0.00000 0.00000 0.00000 1.02448 D13 -1.07806 0.00000 0.00000 0.00000 0.00000 -1.07806 D14 1.02720 0.00000 0.00000 0.00000 0.00000 1.02720 D15 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D16 1.00954 0.00000 0.00000 0.00001 0.00000 1.00954 D17 3.11481 0.00000 0.00000 0.00001 0.00000 3.11481 D18 -1.06810 0.00000 0.00000 0.00000 0.00000 -1.06810 D19 1.07806 0.00000 0.00000 0.00000 0.00000 1.07806 D20 -1.02721 0.00000 0.00000 0.00000 0.00000 -1.02721 D21 -3.12749 0.00000 0.00000 0.00000 0.00000 -3.12749 D22 -3.10212 0.00000 0.00000 -0.00001 0.00000 -3.10213 D23 1.07580 0.00000 0.00000 -0.00001 0.00000 1.07579 D24 -1.02449 0.00000 0.00000 -0.00001 0.00000 -1.02449 D25 -1.00955 0.00000 0.00000 -0.00001 0.00000 -1.00955 D26 -3.11481 0.00000 0.00000 -0.00001 0.00000 -3.11482 D27 1.06809 0.00000 0.00000 -0.00001 0.00000 1.06809 D28 -1.02167 0.00000 0.00000 0.00000 0.00000 -1.02167 D29 1.07012 0.00000 0.00000 0.00000 0.00000 1.07013 D30 -3.11346 0.00000 0.00000 0.00000 0.00000 -3.11345 D31 1.02165 0.00000 0.00000 0.00000 0.00000 1.02165 D32 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D33 -1.07014 0.00000 0.00000 0.00000 0.00000 -1.07014 D34 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D35 -1.04981 0.00000 0.00000 0.00000 0.00000 -1.04981 D36 1.04979 0.00000 0.00000 0.00000 0.00000 1.04979 D37 1.10605 0.00000 0.00000 0.00000 0.00000 1.10604 D38 -1.10631 0.00000 0.00000 0.00000 0.00000 -1.10631 D39 3.14147 0.00000 0.00000 0.00000 0.00000 3.14146 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-2.353590D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5062 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0877 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5123 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,16) 1.5123 -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) 1.5209 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3867 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.818 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1775 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.818 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.1775 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.5767 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.8618 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.2229 -DE/DX = 0.0 ! ! A9 A(7,5,16) 108.576 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0866 -DE/DX = 0.0 ! ! A11 A(8,5,16) 108.3675 -DE/DX = 0.0 ! ! A12 A(9,5,16) 108.6631 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.8618 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0866 -DE/DX = 0.0 ! ! A15 A(10,6,16) 108.3675 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.2228 -DE/DX = 0.0 ! ! A17 A(11,6,16) 108.5761 -DE/DX = 0.0 ! ! A18 A(12,6,16) 108.663 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.8273 -DE/DX = 0.0 ! ! A20 A(14,13,16) 106.3962 -DE/DX = 0.0 ! ! A21 A(14,13,17) 113.7493 -DE/DX = 0.0 ! ! A22 A(15,13,16) 106.3961 -DE/DX = 0.0 ! ! A23 A(15,13,17) 113.7491 -DE/DX = 0.0 ! ! A24 A(16,13,17) 106.1103 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7783 -DE/DX = 0.0 ! ! A26 A(1,16,6) 109.7783 -DE/DX = 0.0 ! ! A27 A(1,16,13) 108.4577 -DE/DX = 0.0 ! ! A28 A(5,16,6) 109.5605 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.6245 -DE/DX = 0.0 ! ! A30 A(6,16,13) 109.6243 -DE/DX = 0.0 ! ! A31 A(13,17,18) 110.4816 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.953 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 59.4621 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -60.2923 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -59.4621 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) -179.953 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.2926 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.2455 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -60.2455 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -179.9999 -DE/DX = 0.0 ! ! D10 D(7,5,16,1) 177.7382 -DE/DX = 0.0 ! ! D11 D(7,5,16,6) -61.639 -DE/DX = 0.0 ! ! D12 D(7,5,16,13) 58.6983 -DE/DX = 0.0 ! ! D13 D(8,5,16,1) -61.7684 -DE/DX = 0.0 ! ! D14 D(8,5,16,6) 58.8544 -DE/DX = 0.0 ! ! D15 D(8,5,16,13) 179.1917 -DE/DX = 0.0 ! ! D16 D(9,5,16,1) 57.8424 -DE/DX = 0.0 ! ! D17 D(9,5,16,6) 178.4652 -DE/DX = 0.0 ! ! D18 D(9,5,16,13) -61.1975 -DE/DX = 0.0 ! ! D19 D(10,6,16,1) 61.7682 -DE/DX = 0.0 ! ! D20 D(10,6,16,5) -58.8546 -DE/DX = 0.0 ! ! D21 D(10,6,16,13) -179.192 -DE/DX = 0.0 ! ! D22 D(11,6,16,1) -177.7384 -DE/DX = 0.0 ! ! D23 D(11,6,16,5) 61.6388 -DE/DX = 0.0 ! ! D24 D(11,6,16,13) -58.6987 -DE/DX = 0.0 ! ! D25 D(12,6,16,1) -57.8427 -DE/DX = 0.0 ! ! D26 D(12,6,16,5) -178.4655 -DE/DX = 0.0 ! ! D27 D(12,6,16,13) 61.1971 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -58.5374 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 61.3135 -DE/DX = 0.0 ! ! D30 D(14,13,16,6) -178.388 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 58.5361 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 178.3869 -DE/DX = 0.0 ! ! D33 D(15,13,16,6) -61.3146 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 179.9992 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -60.15 -DE/DX = 0.0 ! ! D36 D(17,13,16,6) 60.1485 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) 63.3719 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) -63.3867 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) 179.9928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574861 0.922198 -0.000069 2 1 0 1.544503 1.544910 -0.894747 3 1 0 1.544429 1.545160 0.894433 4 1 0 2.482938 0.319605 0.000053 5 6 0 0.414932 -0.873594 1.235583 6 6 0 0.415036 -0.873940 -1.235316 7 1 0 -0.471627 -1.503737 1.236250 8 1 0 1.320995 -1.478499 1.207741 9 1 0 0.420922 -0.230413 2.116215 10 1 0 1.321099 -1.478833 -1.207231 11 1 0 -0.471521 -1.504086 -1.235881 12 1 0 0.421095 -0.231004 -2.116126 13 6 0 -0.879892 0.841470 -0.000163 14 1 0 -0.832903 1.470731 0.897888 15 1 0 -0.832811 1.470493 -0.898376 16 7 0 0.385622 -0.002109 0.000011 17 8 0 -1.938984 -0.053615 -0.000100 18 1 0 -2.782558 0.420082 -0.000090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 H 1.090477 1.789180 0.000000 4 H 1.089827 1.784012 1.784012 0.000000 5 C 2.469239 3.415172 2.691192 2.688291 0.000000 6 C 2.469239 2.691192 3.415172 2.688290 2.470899 7 H 3.406136 4.230860 3.671116 3.685406 1.087689 8 H 2.699370 3.689364 3.048048 2.458007 1.089786 9 H 2.671843 3.671525 2.430572 3.005424 1.090518 10 H 2.699368 3.048044 3.689363 2.458004 2.674844 11 H 3.406137 3.671117 4.230861 3.685405 2.700269 12 H 2.671844 2.430573 3.671526 3.005426 3.412758 13 C 2.456080 2.678209 2.678211 3.403082 2.478928 14 H 2.627649 2.978440 2.378499 3.622982 2.677124 15 H 2.627635 2.378482 2.978424 3.622970 3.406669 16 N 1.506198 2.129992 2.129992 2.121847 1.512278 17 O 3.646823 3.935779 3.935789 4.437644 2.782122 18 H 4.386254 4.559508 4.559472 5.266455 3.663937 6 7 8 9 10 6 C 0.000000 7 H 2.700270 0.000000 8 H 2.674842 1.793026 0.000000 9 H 3.412758 1.786711 1.786945 0.000000 10 H 1.089786 3.030691 2.414971 3.662535 0.000000 11 H 1.087690 2.472131 3.030685 3.695300 1.793026 12 H 1.090518 3.695298 3.662534 4.232341 1.786946 13 C 2.478926 2.682424 3.418361 2.705569 3.418360 14 H 3.406669 3.015373 3.665139 2.439322 4.215587 15 H 2.677129 3.678740 4.215586 3.681397 3.665139 16 N 1.512278 2.125571 2.124443 2.128776 2.124444 17 O 2.782104 2.405110 3.757211 3.174776 3.757200 18 H 3.663999 3.251157 4.680023 3.894120 4.680072 11 12 13 14 15 11 H 0.000000 12 H 1.786710 0.000000 13 C 2.682425 2.705563 0.000000 14 H 3.678737 3.681399 1.097576 0.000000 15 H 3.015388 2.439322 1.097576 1.796264 0.000000 16 N 2.125572 2.128776 1.520905 2.111930 2.111927 17 O 2.405092 3.174745 1.386670 2.086487 2.086486 18 H 3.251230 3.894216 1.948771 2.389850 2.389936 16 17 18 16 N 0.000000 17 O 2.325176 0.000000 18 H 3.196188 0.967475 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575087 0.921804 -0.000061 2 1 0 1.544905 1.544524 -0.894740 3 1 0 1.544830 1.544774 0.894441 4 1 0 2.482995 0.318955 0.000061 5 6 0 0.414654 -0.873663 1.235591 6 6 0 0.414758 -0.874008 -1.235309 7 1 0 -0.472082 -1.503556 1.236258 8 1 0 1.320547 -1.478822 1.207748 9 1 0 0.420824 -0.230483 2.116222 10 1 0 1.320650 -1.479156 -1.207223 11 1 0 -0.471976 -1.503905 -1.235873 12 1 0 0.420997 -0.231074 -2.116119 13 6 0 -0.879688 0.841766 -0.000155 14 1 0 -0.832522 1.471014 0.897895 15 1 0 -0.832431 1.470776 -0.898368 16 7 0 0.385589 -0.002169 0.000018 17 8 0 -1.939031 -0.053022 -0.000093 18 1 0 -2.782473 0.420913 -0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734052 2.7358132 2.7258987 ********************************************************************** 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 -- -0.66103 -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 0.29042 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47074 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63979 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72900 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 1.56040 1.62153 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64524 1.65712 1.67054 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92636 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21488 Alpha virt. eigenvalues -- 2.23423 2.23955 2.35181 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68968 2.70140 2.71338 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75406 2.83452 2.98218 3.04609 3.05589 Alpha virt. eigenvalues -- 3.07432 3.21437 3.22078 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31200 3.32485 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 4.919857 0.389000 0.389000 0.392238 -0.042128 -0.042129 2 H 0.389000 0.502752 -0.023730 -0.022780 0.004010 -0.003441 3 H 0.389000 -0.023730 0.502753 -0.022780 -0.003441 0.004010 4 H 0.392238 -0.022780 -0.022780 0.493766 -0.003016 -0.003015 5 C -0.042128 0.004010 -0.003441 -0.003016 4.939499 -0.046389 6 C -0.042129 -0.003441 0.004010 -0.003015 -0.046389 4.939499 7 H 0.003522 -0.000179 0.000012 0.000018 0.390759 -0.002389 8 H -0.003228 0.000021 -0.000392 0.003154 0.390355 -0.003538 9 H -0.002980 0.000014 0.003296 -0.000422 0.387622 0.003830 10 H -0.003228 -0.000392 0.000021 0.003155 -0.003538 0.390355 11 H 0.003522 0.000012 -0.000179 0.000018 -0.002389 0.390759 12 H -0.002980 0.003296 0.000014 -0.000422 0.003830 0.387622 13 C -0.041647 -0.003426 -0.003426 0.003578 -0.038958 -0.038960 14 H -0.001168 -0.000774 0.004545 -0.000104 -0.007941 0.005102 15 H -0.001167 0.004545 -0.000774 -0.000104 0.005102 -0.007941 16 N 0.240339 -0.028893 -0.028893 -0.028206 0.228407 0.228410 17 O 0.002133 0.000007 0.000007 -0.000078 -0.002414 -0.002415 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000177 0.000177 7 8 9 10 11 12 1 C 0.003522 -0.003228 -0.002980 -0.003228 0.003522 -0.002980 2 H -0.000179 0.000021 0.000014 -0.000392 0.000012 0.003296 3 H 0.000012 -0.000392 0.003296 0.000021 -0.000179 0.000014 4 H 0.000018 0.003154 -0.000422 0.003155 0.000018 -0.000422 5 C 0.390759 0.390355 0.387622 -0.003538 -0.002389 0.003830 6 C -0.002389 -0.003538 0.003830 0.390355 0.390759 0.387622 7 H 0.467676 -0.021765 -0.021473 -0.000407 0.002611 0.000030 8 H -0.021765 0.505810 -0.024496 0.003267 -0.000407 0.000046 9 H -0.021473 -0.024496 0.510640 0.000046 0.000030 -0.000202 10 H -0.000407 0.003267 0.000046 0.505810 -0.021765 -0.024496 11 H 0.002611 -0.000407 0.000030 -0.021765 0.467673 -0.021473 12 H 0.000030 0.000046 -0.000202 -0.024496 -0.021473 0.510639 13 C -0.005758 0.003904 -0.002214 0.003904 -0.005758 -0.002214 14 H -0.000192 -0.000082 0.004100 -0.000136 0.000275 -0.000080 15 H 0.000275 -0.000136 -0.000080 -0.000082 -0.000192 0.004100 16 N -0.027521 -0.029382 -0.029483 -0.029382 -0.027520 -0.029483 17 O 0.010293 0.000195 -0.000690 0.000195 0.010292 -0.000690 18 H -0.000243 0.000000 -0.000026 0.000000 -0.000243 -0.000026 13 14 15 16 17 18 1 C -0.041647 -0.001168 -0.001167 0.240339 0.002133 -0.000130 2 H -0.003426 -0.000774 0.004545 -0.028893 0.000007 -0.000003 3 H -0.003426 0.004545 -0.000774 -0.028893 0.000007 -0.000003 4 H 0.003578 -0.000104 -0.000104 -0.028206 -0.000078 0.000004 5 C -0.038958 -0.007941 0.005102 0.228407 -0.002414 0.000177 6 C -0.038960 0.005102 -0.007941 0.228410 -0.002415 0.000177 7 H -0.005758 -0.000192 0.000275 -0.027521 0.010293 -0.000243 8 H 0.003904 -0.000082 -0.000136 -0.029382 0.000195 0.000000 9 H -0.002214 0.004100 -0.000080 -0.029483 -0.000690 -0.000026 10 H 0.003904 -0.000136 -0.000082 -0.029382 0.000195 0.000000 11 H -0.005758 0.000275 -0.000192 -0.027520 0.010292 -0.000243 12 H -0.002214 -0.000080 0.004100 -0.029483 -0.000690 -0.000026 13 C 4.703081 0.385493 0.385496 0.221570 0.251842 -0.019185 14 H 0.385493 0.577870 -0.046735 -0.036486 -0.035975 -0.002099 15 H 0.385496 -0.046735 0.577871 -0.036490 -0.035978 -0.002097 16 N 0.221570 -0.036486 -0.036490 6.878200 -0.060061 0.004694 17 O 0.251842 -0.035975 -0.035978 -0.060061 8.082741 0.299670 18 H -0.019185 -0.002099 -0.002097 0.004694 0.299670 0.356672 Mulliken charges: 1 1 C -0.198826 2 H 0.179961 3 H 0.179960 4 H 0.184996 5 C -0.199547 6 C -0.199547 7 H 0.204732 8 H 0.176674 9 H 0.172487 10 H 0.176673 11 H 0.204734 12 H 0.172488 13 C 0.202678 14 H 0.154385 15 H 0.154386 16 N -0.409820 17 O -0.519075 18 H 0.362663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346091 5 C 0.354345 6 C 0.354348 13 C 0.511449 16 N -0.409820 17 O -0.156413 Electronic spatial extent (au): = 601.2149 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8161 Y= 1.3514 Z= 0.0001 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3515 ZZ= -31.3129 XY= -3.2062 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2949 YY= -1.6667 ZZ= -2.6282 XY= -3.2062 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7949 YYY= 0.1127 ZZZ= 0.0006 XYY= -0.8882 XXY= 9.3876 XXZ= -0.0005 XZZ= 0.5615 YZZ= -1.1625 YYZ= -0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4740 YYYY= -186.6353 ZZZZ= -177.3295 XXXY= -21.9663 XXXZ= -0.0009 YYYX= -0.4780 YYYZ= 0.0025 ZZZX= -0.0041 ZZZY= -0.0013 XXYY= -77.1480 XXZZ= -90.6029 YYZZ= -56.1541 XXYZ= -0.0020 YYXZ= -0.0012 ZZXY= -0.5375 N-N= 2.860246136106D+02 E-N=-1.234261980454D+03 KE= 2.866392148287D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)| KK2311|20-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity i nt=ultrafine scf=conver=9||KK_OH_OH_opt4||1,1|C,1.5748608839,0.9221984 474,-0.000068809|H,1.5445033304,1.5449097041,-0.8947470641|H,1.5444288 122,1.5451595881,0.8944329773|H,2.4829380066,0.3196049376,0.0000531926 |C,0.4149323486,-0.8735943151,1.2355831208|C,0.4150362609,-0.873939609 3,-1.2353161476|H,-0.4716270775,-1.503737324,1.236250213|H,1.320994993 8,-1.4784988441,1.2077407879|H,0.4209217209,-0.2304133902,2.1162146308 |H,1.3210988804,-1.4788329458,-1.207230671|H,-0.471520804,-1.504086213 1,-1.2358806277|H,0.4210946809,-0.2310043104,-2.1161264552|C,-0.879892 1779,0.8414704119,-0.0001627797|H,-0.8329027842,1.470731487,0.89788789 37|H,-0.8328112569,1.4704933369,-0.8983760247|N,0.3856222831,-0.002109 2187,0.000010854|O,-1.938983652,-0.0536149301,-0.0001002318|H,-2.78255 84492,0.4200821879,-0.0000898591||Version=EM64W-G09RevD.01|State=1-A|H F=-289.3932191|RMSD=5.434e-010|RMSF=5.995e-007|Dipole=0.3209129,0.5317 68,0.0000239|Quadrupole=3.1945284,-1.240512,-1.9540164,-2.3824762,0.00 0059,-0.0001187|PG=C01 [X(C4H12N1O1)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 10 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 20 01:38:14 2013.