Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102665/Gau-16565.inp" -scrdir="/home/scan-user-1/run/102665/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16566. 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: ES64L-G09RevD.01 24-Apr-2013 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311248.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ [N(CH3)3(CH2OH)]+ 6-31G Optimisation ------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.69085 0.26348 1.2574 H -1.0459 1.27285 1.25643 H -1.04912 -0.23979 2.13105 H 0.37915 0.26177 1.25838 C -0.69087 -1.91441 0. H -1.04724 -2.4187 0.87384 H -1.04785 -2.41892 -0.87346 H 0.37913 -1.91442 -0.00038 C -2.74419 -0.46246 0. H -3.10084 0.54635 0.00026 H -3.10086 -0.96708 0.87352 C -0.69085 0.26348 -1.2574 H 0.37915 0.26364 -1.25731 H -1.04736 -0.24103 -2.13106 H -1.04766 1.27223 -1.2575 N -1.20419 -0.46248 0. O -3.22086 -1.13627 -1.16776 H -2.8232 -2.00851 -1.21921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,16) 1.54 estimate D2E/DX2 ! ! R12 R(9,17) 1.43 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4713 estimate D2E/DX2 ! ! A16 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(16,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4713 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,12) 109.4712 estimate D2E/DX2 ! ! A31 A(9,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,16,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,16,12) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,16,12) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 59.9855 estimate D2E/DX2 ! ! D24 D(11,9,16,12) 179.9855 estimate D2E/DX2 ! ! D25 D(17,9,16,1) 179.9855 estimate D2E/DX2 ! ! D26 D(17,9,16,5) -60.0145 estimate D2E/DX2 ! ! D27 D(17,9,16,12) 59.9855 estimate D2E/DX2 ! ! D28 D(10,9,17,18) 173.75 estimate D2E/DX2 ! ! D29 D(11,9,17,18) -66.25 estimate D2E/DX2 ! ! D30 D(16,9,17,18) 53.75 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 59.9888 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -60.0112 estimate D2E/DX2 ! ! D33 D(13,12,16,9) 179.9888 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 179.9888 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 59.9888 estimate D2E/DX2 ! ! D36 D(14,12,16,9) -60.0112 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -60.0112 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 179.9888 estimate D2E/DX2 ! ! D39 D(15,12,16,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690846 0.263478 1.257405 2 1 0 -1.045903 1.272851 1.256427 3 1 0 -1.049115 -0.239790 2.131055 4 1 0 0.379152 0.261771 1.258384 5 6 0 -0.690873 -1.914410 0.000000 6 1 0 -1.047237 -2.418700 0.873840 7 1 0 -1.047854 -2.418917 -0.873463 8 1 0 0.379127 -1.914424 -0.000378 9 6 0 -2.744188 -0.462459 0.000000 10 1 0 -3.100842 0.546351 0.000255 11 1 0 -3.100862 -0.967079 0.873524 12 6 0 -0.690846 0.263478 -1.257405 13 1 0 0.379154 0.263636 -1.257306 14 1 0 -1.047358 -0.241035 -2.131056 15 1 0 -1.047662 1.272231 -1.257504 16 7 0 -1.204188 -0.462478 0.000000 17 8 0 -3.220863 -1.136267 -1.167761 18 1 0 -2.823197 -2.008514 -1.219210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444313 2.733877 2.732078 0.000000 6 H 2.732803 3.711323 2.515599 3.060618 1.070000 7 H 3.444314 4.262111 3.711566 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514022 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514810 10 H 2.732860 2.515661 3.060704 3.711365 3.444314 11 H 2.733095 3.063782 2.513960 3.710618 2.732861 12 C 2.514810 2.732078 3.444314 2.733879 2.514809 13 H 2.732887 3.060745 3.711385 2.515690 2.733068 14 H 3.444314 3.710377 4.262111 3.711610 2.732886 15 H 2.733069 2.513932 3.710599 3.063742 3.444314 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 3.773817 4.051048 4.049980 4.560789 2.893099 18 H 3.980263 4.478271 4.183303 4.641951 2.458076 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 2.514871 3.061803 3.710995 1.070000 1.747303 12 C 3.444314 2.733151 2.732804 2.514809 2.733095 13 H 3.710970 3.062642 2.514719 3.444314 3.711032 14 H 3.711014 2.514899 3.061843 2.733068 3.062558 15 H 4.262112 3.711074 3.710911 2.732887 2.514839 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 O 3.246139 2.540428 3.863708 1.430000 2.051796 18 H 2.775454 1.854674 3.427723 1.970533 2.844559 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 H 4.262112 1.070000 0.000000 14 H 3.710999 1.070000 1.747303 0.000000 15 H 3.710986 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148263 2.148263 17 O 2.051796 2.892802 3.863660 2.540374 3.245261 18 H 2.353979 3.116140 3.926725 2.666280 3.730587 16 17 18 16 N 0.000000 17 O 2.425826 0.000000 18 H 2.549096 0.960000 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 1.654432 -0.493675 -0.720685 2 1 0 1.695689 -1.562084 -0.679466 3 1 0 1.630520 -0.176818 -1.742414 4 1 0 2.518716 -0.084578 -0.240527 5 6 0 0.327595 1.537063 -0.057456 6 1 0 0.304982 1.855586 -1.078696 7 1 0 -0.554227 1.879500 0.442571 8 1 0 1.191765 1.944613 0.424220 9 6 0 -0.858483 -0.587354 -0.693332 10 1 0 -0.818094 -1.655869 -0.654017 11 1 0 -0.881608 -0.268639 -1.714501 12 6 0 0.418631 -0.459209 1.469265 13 1 0 1.283092 -0.051823 1.950559 14 1 0 -0.462906 -0.116586 1.969666 15 1 0 0.458698 -1.527727 1.508804 16 7 0 0.385544 -0.000794 -0.000552 17 8 0 -2.036724 -0.129950 -0.024430 18 1 0 -2.024689 0.828631 0.026357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4367943 2.6409026 2.6290139 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.8256342835 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.11D-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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -289.378608055 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0092 ********************************************************************** 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 -- -19.33986 -14.65040 -10.46729 -10.42123 -10.41536 Alpha occ. eigenvalues -- -10.40767 -1.22639 -1.16443 -0.93451 -0.92502 Alpha occ. eigenvalues -- -0.90913 -0.81763 -0.72959 -0.70836 -0.69904 Alpha occ. eigenvalues -- -0.66743 -0.63652 -0.61311 -0.60536 -0.59322 Alpha occ. eigenvalues -- -0.59216 -0.58469 -0.58150 -0.53044 -0.47305 Alpha virt. eigenvalues -- -0.12839 -0.10774 -0.07602 -0.07170 -0.07018 Alpha virt. eigenvalues -- -0.06195 -0.03321 -0.02899 -0.01922 -0.01277 Alpha virt. eigenvalues -- -0.00722 0.00056 0.01391 0.02839 0.03621 Alpha virt. eigenvalues -- 0.04226 0.07186 0.27578 0.27903 0.29349 Alpha virt. eigenvalues -- 0.31125 0.31690 0.35910 0.42267 0.44318 Alpha virt. eigenvalues -- 0.46159 0.52423 0.54377 0.55039 0.57747 Alpha virt. eigenvalues -- 0.59725 0.62816 0.64174 0.66180 0.67919 Alpha virt. eigenvalues -- 0.68707 0.69641 0.70868 0.72704 0.73708 Alpha virt. eigenvalues -- 0.74300 0.74988 0.76610 0.78781 0.79498 Alpha virt. eigenvalues -- 0.87366 0.92007 0.96789 1.04183 1.07708 Alpha virt. eigenvalues -- 1.17984 1.23909 1.25078 1.25903 1.28194 Alpha virt. eigenvalues -- 1.29018 1.38372 1.47651 1.53817 1.57783 Alpha virt. eigenvalues -- 1.58555 1.58716 1.60248 1.62961 1.63527 Alpha virt. eigenvalues -- 1.65230 1.67771 1.70188 1.81128 1.83721 Alpha virt. eigenvalues -- 1.83910 1.84710 1.87811 1.89130 1.89708 Alpha virt. eigenvalues -- 1.92146 1.94084 1.94171 1.95180 1.97141 Alpha virt. eigenvalues -- 2.00498 2.11924 2.12381 2.15570 2.20054 Alpha virt. eigenvalues -- 2.21351 2.22136 2.28927 2.37753 2.38672 Alpha virt. eigenvalues -- 2.42344 2.44701 2.46934 2.49333 2.49964 Alpha virt. eigenvalues -- 2.51876 2.53640 2.56248 2.63270 2.70101 Alpha virt. eigenvalues -- 2.70632 2.71357 2.72698 2.74448 2.75638 Alpha virt. eigenvalues -- 2.77651 2.84431 3.02318 3.08603 3.09071 Alpha virt. eigenvalues -- 3.13412 3.22698 3.24691 3.25588 3.26020 Alpha virt. eigenvalues -- 3.26579 3.32035 3.33736 3.39468 3.75176 Alpha virt. eigenvalues -- 3.94703 4.29008 4.33064 4.33117 4.33841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907518 0.392895 0.391848 0.392086 -0.037702 -0.002384 2 H 0.392895 0.491966 -0.024540 -0.023673 0.003468 -0.000006 3 H 0.391848 -0.024540 0.496780 -0.024241 -0.002736 0.002720 4 H 0.392086 -0.023673 -0.024241 0.491889 -0.002774 -0.000309 5 C -0.037702 0.003468 -0.002736 -0.002774 4.933682 0.389351 6 H -0.002384 -0.000006 0.002720 -0.000309 0.389351 0.494249 7 H 0.003853 -0.000171 0.000027 -0.000042 0.384090 -0.026964 8 H -0.001905 0.000005 -0.000317 0.002433 0.393603 -0.022641 9 C -0.030478 -0.002285 -0.001800 0.002336 -0.034059 -0.001256 10 H -0.001355 0.003247 -0.000481 -0.000117 0.003770 -0.000054 11 H 0.000101 -0.000545 0.003412 -0.000093 -0.006135 0.003563 12 C -0.038253 -0.002609 0.003527 -0.002439 -0.042893 0.003464 13 H -0.002496 -0.000363 0.000034 0.002604 -0.002794 0.000030 14 H 0.003413 0.000004 -0.000151 -0.000008 -0.003052 0.000054 15 H -0.002310 0.002728 0.000000 -0.000341 0.003360 -0.000166 16 N 0.223587 -0.026919 -0.028016 -0.024560 0.231617 -0.027471 17 O 0.002054 0.000000 0.000010 -0.000070 -0.004330 -0.000478 18 H 0.000042 0.000005 -0.000011 0.000000 0.007847 -0.000499 7 8 9 10 11 12 1 C 0.003853 -0.001905 -0.030478 -0.001355 0.000101 -0.038253 2 H -0.000171 0.000005 -0.002285 0.003247 -0.000545 -0.002609 3 H 0.000027 -0.000317 -0.001800 -0.000481 0.003412 0.003527 4 H -0.000042 0.002433 0.002336 -0.000117 -0.000093 -0.002439 5 C 0.384090 0.393603 -0.034059 0.003770 -0.006135 -0.042893 6 H -0.026964 -0.022641 -0.001256 -0.000054 0.003563 0.003464 7 H 0.516248 -0.021204 -0.002806 -0.000021 0.000294 -0.002545 8 H -0.021204 0.479025 0.003416 -0.000111 -0.000056 -0.002332 9 C -0.002806 0.003416 4.713549 0.397148 0.391459 -0.035971 10 H -0.000021 -0.000111 0.397148 0.503943 -0.037595 -0.005032 11 H 0.000294 -0.000056 0.391459 -0.037595 0.547010 0.004367 12 C -0.002545 -0.002332 -0.035971 -0.005032 0.004367 4.920301 13 H -0.000248 0.002475 0.003282 -0.000060 -0.000112 0.390940 14 H 0.003085 -0.000335 -0.004316 -0.000686 0.000359 0.389759 15 H -0.000002 0.000021 -0.001745 0.002945 -0.000048 0.392860 16 N -0.031895 -0.026045 0.180730 -0.028486 -0.039745 0.225845 17 O 0.003662 0.000264 0.263709 -0.030825 -0.032172 -0.001240 18 H 0.007489 -0.000131 -0.029034 0.005182 -0.004933 -0.000686 13 14 15 16 17 18 1 C -0.002496 0.003413 -0.002310 0.223587 0.002054 0.000042 2 H -0.000363 0.000004 0.002728 -0.026919 0.000000 0.000005 3 H 0.000034 -0.000151 0.000000 -0.028016 0.000010 -0.000011 4 H 0.002604 -0.000008 -0.000341 -0.024560 -0.000070 0.000000 5 C -0.002794 -0.003052 0.003360 0.231617 -0.004330 0.007847 6 H 0.000030 0.000054 -0.000166 -0.027471 -0.000478 -0.000499 7 H -0.000248 0.003085 -0.000002 -0.031895 0.003662 0.007489 8 H 0.002475 -0.000335 0.000021 -0.026045 0.000264 -0.000131 9 C 0.003282 -0.004316 -0.001745 0.180730 0.263709 -0.029034 10 H -0.000060 -0.000686 0.002945 -0.028486 -0.030825 0.005182 11 H -0.000112 0.000359 -0.000048 -0.039745 -0.032172 -0.004933 12 C 0.390940 0.389759 0.392860 0.225845 -0.001240 -0.000686 13 H 0.502981 -0.024052 -0.025089 -0.027237 0.000255 -0.000062 14 H -0.024052 0.479781 -0.022135 -0.027263 0.012450 -0.000544 15 H -0.025089 -0.022135 0.493328 -0.026465 -0.000528 0.000057 16 N -0.027237 -0.027263 -0.026465 6.938789 -0.049341 -0.004939 17 O 0.000255 0.012450 -0.000528 -0.049341 8.045191 0.294782 18 H -0.000062 -0.000544 0.000057 -0.004939 0.294782 0.390437 Mulliken charges: 1 1 C -0.200514 2 H 0.186793 3 H 0.183934 4 H 0.187317 5 C -0.214313 6 H 0.188796 7 H 0.167150 8 H 0.193835 9 C 0.188118 10 H 0.188589 11 H 0.170869 12 C -0.197064 13 H 0.179909 14 H 0.193636 15 H 0.183529 16 N -0.432188 17 O -0.503395 18 H 0.334999 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357529 5 C 0.335467 9 C 0.547577 12 C 0.360010 16 N -0.432188 17 O -0.168396 Electronic spatial extent (au): = 616.6410 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8508 Y= 1.1166 Z= -0.4355 Tot= 3.0925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6487 YY= -28.3494 ZZ= -30.2592 XY= -3.0392 XZ= 0.3934 YZ= 0.4816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2296 YY= 2.0697 ZZ= 0.1599 XY= -3.0392 XZ= 0.3934 YZ= 0.4816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1712 YYY= 2.4033 ZZZ= 1.4579 XYY= -2.5496 XXY= 6.4405 XXZ= -1.7773 XZZ= 0.7760 YZZ= -1.3742 YYZ= -0.5826 XYZ= -0.5627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.0005 YYYY= -172.4398 ZZZZ= -175.2409 XXXY= -18.2676 XXXZ= -3.4825 YYYX= -1.1138 YYYZ= 0.3002 ZZZX= 1.2160 ZZZY= -3.7827 XXYY= -80.8391 XXZZ= -85.1610 YYZZ= -62.0691 XXYZ= 5.9273 YYXZ= 0.7968 ZZXY= -0.4743 N-N= 2.828256342835D+02 E-N=-1.227644415693D+03 KE= 2.867264591559D+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 -0.008684336 -0.011361599 -0.017698512 2 1 -0.006167792 0.013335275 -0.002965999 3 1 -0.006194024 -0.008901885 0.010411639 4 1 0.014136843 -0.001490669 -0.002795188 5 6 -0.007637102 0.022810398 0.001928771 6 1 -0.006053113 -0.004336437 0.013420478 7 1 -0.001516106 -0.004653415 -0.012580138 8 1 0.013890117 0.002709605 -0.000875447 9 6 -0.001037407 -0.033594588 -0.036695087 10 1 -0.002235544 0.013875444 -0.005068150 11 1 0.002682943 -0.007019398 0.018700381 12 6 -0.006134146 -0.010988294 0.014736396 13 1 0.014388413 -0.001617456 0.003839521 14 1 -0.007400083 -0.007636386 -0.008635118 15 1 -0.006639896 0.012879977 0.002862877 16 7 0.011892746 0.003904627 0.003212716 17 8 0.008916194 0.031036174 0.015357936 18 1 -0.006207707 -0.008951374 0.002842923 ------------------------------------------------------------------- Cartesian Forces: Max 0.036695087 RMS 0.012219565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026172089 RMS 0.007681043 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-2.07121862D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08650577 RMS(Int)= 0.00571315 Iteration 2 RMS(Cart)= 0.00547384 RMS(Int)= 0.00081362 Iteration 3 RMS(Cart)= 0.00003631 RMS(Int)= 0.00081276 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00081276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01463 0.00000 0.03722 0.03722 2.05923 R2 2.02201 0.01476 0.00000 0.03756 0.03756 2.05957 R3 2.02201 0.01414 0.00000 0.03597 0.03597 2.05798 R4 2.91018 -0.01693 0.00000 -0.05533 -0.05533 2.85485 R5 2.02201 0.01502 0.00000 0.03822 0.03822 2.06022 R6 2.02201 0.01297 0.00000 0.03300 0.03300 2.05501 R7 2.02201 0.01389 0.00000 0.03534 0.03534 2.05735 R8 2.91018 -0.01602 0.00000 -0.05238 -0.05238 2.85780 R9 2.02201 0.01383 0.00000 0.03518 0.03518 2.05718 R10 2.02201 0.01768 0.00000 0.04499 0.04499 2.06700 R11 2.91018 -0.00212 0.00000 -0.00693 -0.00693 2.90325 R12 2.70231 -0.02617 0.00000 -0.06078 -0.06078 2.64153 R13 2.02201 0.01439 0.00000 0.03661 0.03661 2.05862 R14 2.02201 0.01312 0.00000 0.03338 0.03338 2.05538 R15 2.02201 0.01436 0.00000 0.03653 0.03653 2.05854 R16 2.91018 -0.01585 0.00000 -0.05182 -0.05182 2.85835 R17 1.81414 0.00541 0.00000 0.00940 0.00940 1.82354 A1 1.91063 0.00318 0.00000 0.01852 0.01839 1.92902 A2 1.91063 0.00314 0.00000 0.01608 0.01585 1.92649 A3 1.91063 -0.00342 0.00000 -0.01911 -0.01929 1.89135 A4 1.91063 0.00304 0.00000 0.01722 0.01708 1.92771 A5 1.91063 -0.00264 0.00000 -0.01394 -0.01407 1.89656 A6 1.91063 -0.00331 0.00000 -0.01877 -0.01895 1.89168 A7 1.91063 0.00294 0.00000 0.02589 0.02592 1.93656 A8 1.91063 0.00308 0.00000 0.01439 0.01410 1.92473 A9 1.91063 -0.00329 0.00000 -0.01470 -0.01482 1.89581 A10 1.91063 0.00034 0.00000 -0.00508 -0.00518 1.90546 A11 1.91063 0.00070 0.00000 0.00518 0.00514 1.91578 A12 1.91063 -0.00377 0.00000 -0.02567 -0.02586 1.88477 A13 1.91063 0.00589 0.00000 0.01929 0.01763 1.92826 A14 1.91063 -0.00973 0.00000 -0.07371 -0.07334 1.83729 A15 1.91063 -0.00950 0.00000 -0.06590 -0.06331 1.84733 A16 1.91063 -0.00955 0.00000 -0.03404 -0.03822 1.87241 A17 1.91063 0.00168 0.00000 0.06403 0.06293 1.97356 A18 1.91063 0.02122 0.00000 0.09032 0.08959 2.00022 A19 1.91063 0.00449 0.00000 0.02858 0.02843 1.93907 A20 1.91063 0.00378 0.00000 0.02013 0.01984 1.93047 A21 1.91063 -0.00422 0.00000 -0.02189 -0.02210 1.88853 A22 1.91063 0.00304 0.00000 0.01389 0.01358 1.92422 A23 1.91063 -0.00350 0.00000 -0.01898 -0.01919 1.89144 A24 1.91063 -0.00359 0.00000 -0.02174 -0.02202 1.88861 A25 1.91063 -0.00229 0.00000 -0.01865 -0.01837 1.89227 A26 1.91063 -0.00273 0.00000 -0.02435 -0.02416 1.88648 A27 1.91063 0.00214 0.00000 0.00075 0.00062 1.91125 A28 1.91063 0.00499 0.00000 0.04262 0.04251 1.95314 A29 1.91063 -0.00094 0.00000 0.00205 0.00176 1.91240 A30 1.91063 -0.00118 0.00000 -0.00243 -0.00284 1.90780 A31 1.91114 0.00416 0.00000 0.02300 0.02300 1.93413 D1 3.13965 -0.00158 0.00000 -0.01361 -0.01371 3.12594 D2 -1.04914 0.00146 0.00000 0.01226 0.01241 -1.03673 D3 1.04526 -0.00035 0.00000 -0.00517 -0.00514 1.04012 D4 -1.04914 -0.00139 0.00000 -0.01117 -0.01130 -1.06043 D5 1.04526 0.00165 0.00000 0.01470 0.01483 1.06008 D6 3.13965 -0.00016 0.00000 -0.00272 -0.00272 3.13693 D7 1.04526 -0.00131 0.00000 -0.01011 -0.01027 1.03499 D8 3.13965 0.00173 0.00000 0.01575 0.01586 -3.12768 D9 -1.04914 -0.00008 0.00000 -0.00167 -0.00169 -1.05083 D10 1.04682 -0.00114 0.00000 0.00851 0.00853 1.05536 D11 -1.04757 0.00055 0.00000 0.02365 0.02392 -1.02365 D12 3.14122 -0.00049 0.00000 -0.00074 -0.00076 3.14046 D13 3.14122 0.00087 0.00000 0.03439 0.03429 -3.10768 D14 1.04682 0.00256 0.00000 0.04953 0.04968 1.09650 D15 -1.04757 0.00152 0.00000 0.02514 0.02500 -1.02258 D16 -1.04757 -0.00059 0.00000 0.01561 0.01549 -1.03208 D17 3.14122 0.00110 0.00000 0.03076 0.03088 -3.11108 D18 1.04682 0.00006 0.00000 0.00637 0.00620 1.05303 D19 1.04694 0.00010 0.00000 -0.01161 -0.01021 1.03673 D20 3.14134 -0.00132 0.00000 -0.02326 -0.02218 3.11915 D21 -1.04745 -0.00013 0.00000 0.00387 0.00515 -1.04230 D22 -1.04745 0.00469 0.00000 0.03075 0.03000 -1.01745 D23 1.04694 0.00328 0.00000 0.01909 0.01803 1.06497 D24 3.14134 0.00446 0.00000 0.04623 0.04536 -3.09648 D25 3.14134 -0.00451 0.00000 -0.08214 -0.08235 3.05899 D26 -1.04745 -0.00592 0.00000 -0.09380 -0.09433 -1.14178 D27 1.04694 -0.00474 0.00000 -0.06666 -0.06700 0.97995 D28 3.03251 0.00309 0.00000 0.13003 0.13036 -3.12032 D29 -1.15628 0.00551 0.00000 0.15252 0.14924 -1.00704 D30 0.93811 0.00783 0.00000 0.20535 0.20830 1.14642 D31 1.04700 0.00010 0.00000 0.00705 0.00710 1.05411 D32 -1.04739 0.00216 0.00000 0.02817 0.02810 -1.01929 D33 3.14140 -0.00266 0.00000 -0.02380 -0.02367 3.11773 D34 3.14140 0.00088 0.00000 0.01703 0.01700 -3.12479 D35 1.04700 0.00294 0.00000 0.03815 0.03799 1.08500 D36 -1.04739 -0.00188 0.00000 -0.01383 -0.01378 -1.06117 D37 -1.04739 0.00026 0.00000 0.00911 0.00913 -1.03826 D38 3.14140 0.00232 0.00000 0.03023 0.03013 -3.11166 D39 1.04700 -0.00250 0.00000 -0.02174 -0.02164 1.02536 Item Value Threshold Converged? Maximum Force 0.026172 0.000450 NO RMS Force 0.007681 0.000300 NO Maximum Displacement 0.537648 0.001800 NO RMS Displacement 0.087259 0.001200 NO Predicted change in Energy=-1.223259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721885 0.235931 1.227512 2 1 0 -1.114139 1.252194 1.199454 3 1 0 -1.097641 -0.294690 2.102200 4 1 0 0.367061 0.249648 1.229535 5 6 0 -0.624898 -1.891961 0.012745 6 1 0 -0.997996 -2.399446 0.902601 7 1 0 -0.918493 -2.422964 -0.889703 8 1 0 0.460792 -1.818797 0.047376 9 6 0 -2.723311 -0.486055 -0.020201 10 1 0 -3.008496 0.564534 -0.016151 11 1 0 -3.052641 -0.975580 0.900845 12 6 0 -0.680880 0.236874 -1.241197 13 1 0 0.407896 0.245942 -1.206293 14 1 0 -1.040011 -0.289291 -2.122777 15 1 0 -1.073566 1.252791 -1.222408 16 7 0 -1.186991 -0.488278 -0.014049 17 8 0 -3.301494 -1.034023 -1.168846 18 1 0 -3.107708 -1.977104 -1.233835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089698 0.000000 3 H 1.089876 1.791110 0.000000 4 H 1.089034 1.788842 1.789749 0.000000 5 C 2.452140 3.396078 2.672187 2.655381 0.000000 6 H 2.669647 3.665527 2.424657 2.997993 1.090224 7 H 3.404552 4.231978 3.676020 3.645088 1.087462 8 H 2.648274 3.638499 2.995650 2.384271 1.088704 9 C 2.466528 2.664302 2.680301 3.413722 2.526063 10 H 2.623598 2.353542 2.979437 3.611823 3.422972 11 H 2.647054 2.968154 2.393510 3.647407 2.742701 12 C 2.469050 2.678687 3.410947 2.683814 2.471324 13 H 2.683266 3.019396 3.674922 2.436173 2.668959 14 H 3.406098 3.663180 4.225374 3.675364 2.702096 15 H 2.675779 2.422201 3.667192 3.015580 3.408279 16 N 1.510721 2.123003 2.126963 2.122760 1.512281 17 O 3.742953 3.952234 4.012894 4.567092 3.048996 18 H 4.080184 4.508168 4.242643 4.806312 2.779489 6 7 8 9 10 6 H 0.000000 7 H 1.794221 0.000000 8 H 1.787911 1.773573 0.000000 9 C 2.736667 2.786578 3.452432 0.000000 10 H 3.697485 3.749179 4.209544 1.088615 0.000000 11 H 2.499793 3.139357 3.712632 1.093809 1.792981 12 C 3.412714 2.693463 2.681347 2.486963 2.650640 13 H 3.663611 2.997097 2.416119 3.427403 3.631759 14 H 3.688826 2.467346 3.049814 2.700563 3.006962 15 H 4.226134 3.694037 3.660773 2.681519 2.381744 16 N 2.128035 2.140530 2.118783 1.536335 2.103877 17 O 3.385465 2.772321 4.031111 1.397837 1.992471 18 H 3.032098 2.260504 3.794833 1.960585 2.820022 11 12 13 14 15 11 H 0.000000 12 C 3.418134 0.000000 13 H 4.231721 1.089373 0.000000 14 H 3.696479 1.087662 1.795230 0.000000 15 H 3.659313 1.089331 1.791294 1.786003 0.000000 16 N 2.134279 1.512576 2.122307 2.123189 2.122337 17 O 2.085416 2.913422 3.924192 2.564939 3.193125 18 H 2.358588 3.285003 4.159587 2.813237 3.817078 16 17 18 16 N 0.000000 17 O 2.470327 0.000000 18 H 2.719124 0.964975 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 1.545618 -0.783578 -0.566786 2 1 0 1.451936 -1.818505 -0.238775 3 1 0 1.507554 -0.722456 -1.654281 4 1 0 2.472187 -0.349834 -0.193515 5 6 0 0.529083 1.443962 -0.433701 6 1 0 0.506138 1.481836 -1.523025 7 1 0 -0.275737 2.037787 -0.006839 8 1 0 1.482963 1.815624 -0.063223 9 6 0 -0.915322 -0.626918 -0.512108 10 1 0 -0.894716 -1.656775 -0.159895 11 1 0 -0.882076 -0.595450 -1.604959 12 6 0 0.418912 -0.074819 1.512735 13 1 0 1.359659 0.353664 1.856438 14 1 0 -0.430391 0.482096 1.902011 15 1 0 0.346824 -1.122769 1.801258 16 7 0 0.388120 0.002823 0.002467 17 8 0 -2.081208 -0.065895 0.016958 18 1 0 -2.181265 0.850298 -0.268973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370215 2.6313310 2.6120377 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7182666094 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990826 0.129223 -0.005140 0.039220 Ang= 15.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -289.389562909 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003553061 -0.000659460 -0.002702390 2 1 0.000655743 0.000715745 0.001364323 3 1 0.000499722 0.000643517 0.001082169 4 1 0.000292842 0.000539412 0.000839326 5 6 -0.003308216 0.004121055 0.000718153 6 1 0.000256055 -0.001056736 -0.000095444 7 1 -0.000935265 -0.000603098 -0.001540735 8 1 0.000769095 -0.001207617 0.000339166 9 6 -0.015203988 -0.005344137 -0.011746675 10 1 -0.001200190 0.001214417 0.002451159 11 1 0.003016400 -0.001426516 0.001811654 12 6 -0.001190995 -0.002228625 0.002176350 13 1 0.000240577 0.000520346 -0.001000918 14 1 -0.000364952 0.000771649 -0.000930812 15 1 0.000531295 0.000723632 -0.001098307 16 7 0.007056185 -0.000796810 -0.001928215 17 8 0.017895424 0.009138413 0.007971934 18 1 -0.005456669 -0.005065186 0.002289261 ------------------------------------------------------------------- Cartesian Forces: Max 0.017895424 RMS 0.004473628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015173106 RMS 0.002299429 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.22D-02 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 5.0454D-01 1.2684D+00 Trust test= 8.96D-01 RLast= 4.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.01246 Eigenvalues --- 0.04453 0.04778 0.04932 0.05246 0.05802 Eigenvalues --- 0.05882 0.05919 0.05921 0.05939 0.05957 Eigenvalues --- 0.06155 0.11203 0.13941 0.14296 0.14606 Eigenvalues --- 0.15902 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16649 Eigenvalues --- 0.24662 0.27871 0.28519 0.28519 0.29079 Eigenvalues --- 0.33505 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37282 0.41952 0.55413 RFO step: Lambda=-4.63220001D-03 EMin= 2.29859827D-03 Quartic linear search produced a step of 0.08753. Iteration 1 RMS(Cart)= 0.03562178 RMS(Int)= 0.00948083 Iteration 2 RMS(Cart)= 0.00779767 RMS(Int)= 0.00024928 Iteration 3 RMS(Cart)= 0.00021365 RMS(Int)= 0.00011888 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00040 0.00326 0.00298 0.00623 2.06547 R2 2.05957 0.00038 0.00329 0.00296 0.00625 2.06582 R3 2.05798 0.00030 0.00315 0.00265 0.00580 2.06377 R4 2.85485 0.00043 -0.00484 -0.00117 -0.00601 2.84883 R5 2.06022 0.00033 0.00334 0.00283 0.00617 2.06640 R6 2.05501 0.00183 0.00289 0.00679 0.00968 2.06469 R7 2.05735 0.00070 0.00309 0.00373 0.00682 2.06418 R8 2.85780 -0.00237 -0.00458 -0.01126 -0.01584 2.84195 R9 2.05718 0.00150 0.00308 0.00597 0.00905 2.06623 R10 2.06700 0.00126 0.00394 0.00579 0.00973 2.07673 R11 2.90325 0.00094 -0.00061 0.00308 0.00248 2.90573 R12 2.64153 -0.01517 -0.00532 -0.04188 -0.04720 2.59433 R13 2.05862 0.00021 0.00320 0.00243 0.00564 2.06425 R14 2.05538 0.00050 0.00292 0.00308 0.00600 2.06138 R15 2.05854 0.00047 0.00320 0.00314 0.00634 2.06487 R16 2.85835 0.00033 -0.00454 -0.00136 -0.00589 2.85246 R17 1.82354 0.00370 0.00082 0.00749 0.00832 1.83186 A1 1.92902 -0.00146 0.00161 -0.00716 -0.00562 1.92340 A2 1.92649 -0.00138 0.00139 -0.00852 -0.00717 1.91932 A3 1.89135 0.00198 -0.00169 0.01234 0.01060 1.90195 A4 1.92771 -0.00119 0.00149 -0.00790 -0.00642 1.92129 A5 1.89656 0.00139 -0.00123 0.00849 0.00722 1.90378 A6 1.89168 0.00081 -0.00166 0.00366 0.00198 1.89366 A7 1.93656 -0.00042 0.00227 -0.00487 -0.00259 1.93397 A8 1.92473 -0.00119 0.00123 -0.00415 -0.00300 1.92173 A9 1.89581 0.00133 -0.00130 0.00752 0.00618 1.90200 A10 1.90546 -0.00026 -0.00045 -0.00130 -0.00173 1.90372 A11 1.91578 -0.00128 0.00045 -0.00941 -0.00895 1.90683 A12 1.88477 0.00189 -0.00226 0.01265 0.01035 1.89513 A13 1.92826 -0.00055 0.00154 0.00367 0.00471 1.93297 A14 1.83729 0.00115 -0.00642 0.00242 -0.00385 1.83344 A15 1.84733 0.00334 -0.00554 0.02480 0.01931 1.86664 A16 1.87241 0.00007 -0.00335 -0.01538 -0.01907 1.85334 A17 1.97356 0.00384 0.00551 0.01923 0.02421 1.99777 A18 2.00022 -0.00791 0.00784 -0.03438 -0.02662 1.97360 A19 1.93907 -0.00085 0.00249 -0.00289 -0.00043 1.93863 A20 1.93047 -0.00127 0.00174 -0.00671 -0.00503 1.92544 A21 1.88853 0.00131 -0.00193 0.00832 0.00634 1.89487 A22 1.92422 -0.00133 0.00119 -0.00981 -0.00865 1.91557 A23 1.89144 0.00079 -0.00168 0.00392 0.00221 1.89365 A24 1.88861 0.00152 -0.00193 0.00809 0.00613 1.89474 A25 1.89227 0.00174 -0.00161 0.01957 0.01784 1.91011 A26 1.88648 -0.00029 -0.00211 -0.00435 -0.00632 1.88016 A27 1.91125 -0.00011 0.00005 0.01212 0.01205 1.92330 A28 1.95314 -0.00202 0.00372 -0.02515 -0.02140 1.93174 A29 1.91240 0.00006 0.00015 0.00199 0.00182 1.91421 A30 1.90780 0.00064 -0.00025 -0.00337 -0.00369 1.90411 A31 1.93413 0.00204 0.00201 0.01424 0.01625 1.95039 D1 3.12594 0.00079 -0.00120 0.01340 0.01225 3.13819 D2 -1.03673 -0.00079 0.00109 -0.00803 -0.00694 -1.04367 D3 1.04012 -0.00025 -0.00045 -0.00774 -0.00827 1.03185 D4 -1.06043 0.00100 -0.00099 0.01690 0.01598 -1.04445 D5 1.06008 -0.00059 0.00130 -0.00453 -0.00321 1.05688 D6 3.13693 -0.00004 -0.00024 -0.00424 -0.00453 3.13240 D7 1.03499 0.00085 -0.00090 0.01444 0.01360 1.04859 D8 -3.12768 -0.00074 0.00139 -0.00698 -0.00559 -3.13327 D9 -1.05083 -0.00019 -0.00015 -0.00669 -0.00692 -1.05775 D10 1.05536 -0.00012 0.00075 -0.00106 -0.00036 1.05500 D11 -1.02365 0.00034 0.00209 0.00690 0.00910 -1.01455 D12 3.14046 0.00082 -0.00007 0.02645 0.02640 -3.11633 D13 -3.10768 -0.00059 0.00300 -0.00811 -0.00518 -3.11286 D14 1.09650 -0.00013 0.00435 -0.00015 0.00428 1.10078 D15 -1.02258 0.00035 0.00219 0.01940 0.02158 -1.00100 D16 -1.03208 -0.00053 0.00136 -0.00758 -0.00632 -1.03840 D17 -3.11108 -0.00007 0.00270 0.00038 0.00314 -3.10795 D18 1.05303 0.00041 0.00054 0.01993 0.02044 1.07346 D19 1.03673 -0.00036 -0.00089 0.01120 0.01038 1.04711 D20 3.11915 0.00038 -0.00194 0.01744 0.01561 3.13476 D21 -1.04230 -0.00043 0.00045 0.00109 0.00167 -1.04063 D22 -1.01745 -0.00033 0.00263 0.01305 0.01567 -1.00178 D23 1.06497 0.00041 0.00158 0.01929 0.02090 1.08587 D24 -3.09648 -0.00040 0.00397 0.00293 0.00696 -3.08953 D25 3.05899 0.00029 -0.00721 0.02492 0.01755 3.07653 D26 -1.14178 0.00103 -0.00826 0.03115 0.02278 -1.11900 D27 0.97995 0.00022 -0.00586 0.01480 0.00884 0.98879 D28 -3.12032 0.00235 0.01141 0.22104 0.23209 -2.88823 D29 -1.00704 0.00616 0.01306 0.25346 0.26670 -0.74033 D30 1.14642 0.00302 0.01823 0.22047 0.23888 1.38530 D31 1.05411 0.00086 0.00062 0.03878 0.03939 1.09350 D32 -1.01929 -0.00122 0.00246 0.00646 0.00892 -1.01038 D33 3.11773 0.00083 -0.00207 0.03864 0.03660 -3.12886 D34 -3.12479 0.00106 0.00149 0.04240 0.04387 -3.08092 D35 1.08500 -0.00103 0.00333 0.01008 0.01340 1.09839 D36 -1.06117 0.00102 -0.00121 0.04226 0.04108 -1.02009 D37 -1.03826 0.00078 0.00080 0.03748 0.03826 -1.00000 D38 -3.11166 -0.00131 0.00264 0.00516 0.00778 -3.10387 D39 1.02536 0.00074 -0.00189 0.03734 0.03547 1.06083 Item Value Threshold Converged? Maximum Force 0.015173 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.189869 0.001800 NO RMS Displacement 0.039834 0.001200 NO Predicted change in Energy=-2.746750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734852 0.240713 1.232406 2 1 0 -1.130376 1.259411 1.210992 3 1 0 -1.116562 -0.294183 2.106037 4 1 0 0.356751 0.264849 1.254913 5 6 0 -0.628776 -1.883445 -0.000603 6 1 0 -1.020873 -2.406324 0.876083 7 1 0 -0.922462 -2.394217 -0.920712 8 1 0 0.461344 -1.834155 0.047977 9 6 0 -2.709135 -0.494132 -0.036725 10 1 0 -3.001966 0.559323 -0.040313 11 1 0 -3.023401 -0.982447 0.896275 12 6 0 -0.668192 0.244612 -1.241043 13 1 0 0.424022 0.237438 -1.224991 14 1 0 -1.050829 -0.264191 -2.126839 15 1 0 -1.041329 1.271275 -1.214785 16 7 0 -1.171673 -0.481053 -0.016959 17 8 0 -3.227912 -1.057643 -1.176052 18 1 0 -3.208183 -2.026105 -1.138851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092997 0.000000 3 H 1.093182 1.793028 0.000000 4 H 1.092101 1.789589 1.790972 0.000000 5 C 2.458375 3.405452 2.683584 2.676331 0.000000 6 H 2.686183 3.682630 2.446035 3.029278 1.093491 7 H 3.407928 4.235137 3.689042 3.666110 1.092584 8 H 2.671860 3.668287 3.016110 2.423521 1.092315 9 C 2.459367 2.669118 2.677256 3.412336 2.501877 10 H 2.619376 2.357697 2.981616 3.611828 3.405983 11 H 2.616593 2.951019 2.360776 3.620745 2.711165 12 C 2.474350 2.693679 3.419690 2.698280 2.463507 13 H 2.716946 3.065060 3.708337 2.480968 2.665643 14 H 3.411641 3.669987 4.233493 3.701002 2.705733 15 H 2.672963 2.427441 3.672081 3.011135 3.405392 16 N 1.507538 2.130442 2.131917 2.123702 1.503897 17 O 3.701587 3.932732 3.976529 4.528618 2.969703 18 H 4.108368 4.542428 4.231279 4.866963 2.822995 6 7 8 9 10 6 H 0.000000 7 H 1.799529 0.000000 8 H 1.791676 1.779592 0.000000 9 C 2.709230 2.753898 3.443077 0.000000 10 H 3.682333 3.717908 4.210825 1.093403 0.000000 11 H 2.457224 3.115843 3.686254 1.098956 1.804082 12 C 3.410875 2.670334 2.694197 2.482252 2.643349 13 H 3.673106 2.971736 2.431736 3.429846 3.639294 14 H 3.688790 2.451170 3.079169 2.677952 2.972995 15 H 4.230471 3.679190 3.673730 2.699271 2.393816 16 N 2.127659 2.130510 2.121756 1.537645 2.105445 17 O 3.301700 2.677074 3.963815 1.372858 1.988853 18 H 2.998141 2.325427 3.861455 1.952093 2.816691 11 12 13 14 15 11 H 0.000000 12 C 3.408931 0.000000 13 H 4.227601 1.092355 0.000000 14 H 3.680509 1.090837 1.800041 0.000000 15 H 3.669393 1.092684 1.793370 1.785941 0.000000 16 N 2.124685 1.509458 2.126455 2.124435 2.126600 17 O 2.083751 2.872674 3.875081 2.504646 3.194762 18 H 2.294581 3.408541 4.280649 2.955442 3.946357 16 17 18 16 N 0.000000 17 O 2.429830 0.000000 18 H 2.791630 0.969377 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 1.552973 -0.758953 -0.574771 2 1 0 1.494493 -1.797753 -0.239932 3 1 0 1.503884 -0.710640 -1.665781 4 1 0 2.480811 -0.304624 -0.220670 5 6 0 0.465483 1.442007 -0.445350 6 1 0 0.412513 1.474635 -1.537069 7 1 0 -0.359992 2.002196 0.000207 8 1 0 1.411488 1.867016 -0.102430 9 6 0 -0.902750 -0.652015 -0.494299 10 1 0 -0.857461 -1.680153 -0.124961 11 1 0 -0.854363 -0.630113 -1.591970 12 6 0 0.428631 -0.052140 1.512974 13 1 0 1.345241 0.430985 1.858888 14 1 0 -0.454102 0.457715 1.901248 15 1 0 0.413786 -1.100998 1.818969 16 7 0 0.392579 0.009036 0.005188 17 8 0 -2.035206 -0.085646 0.036275 18 1 0 -2.268721 0.740249 -0.414345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384679 2.6753928 2.6621676 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8365296679 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= 4.52D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.005456 -0.003265 -0.012252 Ang= 1.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -289.392877658 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567891 0.000527602 -0.000220756 2 1 0.000785641 -0.001559772 0.000302068 3 1 0.000922311 0.000980459 -0.001150226 4 1 -0.001470111 0.000382911 0.000648023 5 6 0.000231880 -0.001169070 -0.000803877 6 1 0.001023299 0.000316465 -0.001396277 7 1 0.000131251 0.000854342 0.001603103 8 1 -0.001536123 -0.000803881 0.000417031 9 6 -0.009629976 0.000940653 0.000170234 10 1 -0.000534137 -0.001340882 0.002481689 11 1 0.001364577 0.000762268 -0.001592252 12 6 0.000422158 0.000622044 -0.000505803 13 1 -0.001661554 0.000212314 -0.000564158 14 1 0.000650324 0.000849412 0.001208807 15 1 0.001072297 -0.001232546 -0.000211914 16 7 0.005090657 0.001275476 0.000206327 17 8 0.006430657 -0.002910771 -0.002279830 18 1 -0.003861041 0.001292974 0.001687810 ------------------------------------------------------------------- Cartesian Forces: Max 0.009629976 RMS 0.002105924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006234081 RMS 0.001154047 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.31D-03 DEPred=-2.75D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 8.4853D-01 1.3530D+00 Trust test= 1.21D+00 RLast= 4.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00231 0.00234 0.00750 Eigenvalues --- 0.04642 0.04793 0.04941 0.05362 0.05797 Eigenvalues --- 0.05823 0.05863 0.05867 0.05879 0.05918 Eigenvalues --- 0.06299 0.10994 0.13935 0.14294 0.14622 Eigenvalues --- 0.15891 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16502 Eigenvalues --- 0.23858 0.27830 0.28519 0.28927 0.29250 Eigenvalues --- 0.37193 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37279 Eigenvalues --- 0.38466 0.41875 0.56002 RFO step: Lambda=-1.52001831D-03 EMin= 2.29058616D-03 Quartic linear search produced a step of 0.60193. Iteration 1 RMS(Cart)= 0.03852042 RMS(Int)= 0.01689401 Iteration 2 RMS(Cart)= 0.01471136 RMS(Int)= 0.00068685 Iteration 3 RMS(Cart)= 0.00065966 RMS(Int)= 0.00010184 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00010184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06547 -0.00174 0.00375 -0.00732 -0.00357 2.06189 R2 2.06582 -0.00172 0.00376 -0.00721 -0.00345 2.06237 R3 2.06377 -0.00145 0.00349 -0.00601 -0.00252 2.06125 R4 2.84883 0.00004 -0.00362 -0.00086 -0.00448 2.84436 R5 2.06640 -0.00164 0.00372 -0.00680 -0.00309 2.06331 R6 2.06469 -0.00178 0.00583 -0.00901 -0.00318 2.06151 R7 2.06418 -0.00155 0.00411 -0.00685 -0.00274 2.06143 R8 2.84195 0.00069 -0.00954 0.00647 -0.00306 2.83889 R9 2.06623 -0.00116 0.00545 -0.00606 -0.00061 2.06562 R10 2.07673 -0.00208 0.00585 -0.00954 -0.00369 2.07304 R11 2.90573 0.00623 0.00149 0.03223 0.03372 2.93944 R12 2.59433 0.00018 -0.02841 0.01456 -0.01386 2.58047 R13 2.06425 -0.00167 0.00339 -0.00684 -0.00344 2.06081 R14 2.06138 -0.00161 0.00361 -0.00689 -0.00328 2.05810 R15 2.06487 -0.00153 0.00381 -0.00651 -0.00270 2.06218 R16 2.85246 0.00044 -0.00355 0.00143 -0.00212 2.85034 R17 1.83186 -0.00131 0.00501 -0.00614 -0.00113 1.83073 A1 1.92340 -0.00029 -0.00339 0.00009 -0.00334 1.92006 A2 1.91932 -0.00058 -0.00431 -0.00143 -0.00577 1.91355 A3 1.90195 0.00023 0.00638 -0.00317 0.00317 1.90512 A4 1.92129 -0.00065 -0.00387 -0.00253 -0.00642 1.91487 A5 1.90378 0.00030 0.00435 -0.00102 0.00330 1.90707 A6 1.89366 0.00104 0.00119 0.00818 0.00935 1.90301 A7 1.93397 -0.00029 -0.00156 -0.00201 -0.00355 1.93042 A8 1.92173 -0.00088 -0.00181 -0.00692 -0.00880 1.91293 A9 1.90200 0.00072 0.00372 0.00230 0.00599 1.90799 A10 1.90372 -0.00007 -0.00104 0.00219 0.00118 1.90490 A11 1.90683 -0.00049 -0.00539 -0.00071 -0.00608 1.90075 A12 1.89513 0.00105 0.00623 0.00532 0.01153 1.90665 A13 1.93297 -0.00096 0.00284 -0.01491 -0.01242 1.92056 A14 1.83344 0.00037 -0.00232 0.00198 -0.00016 1.83328 A15 1.86664 0.00199 0.01162 0.01799 0.02950 1.89614 A16 1.85334 0.00084 -0.01148 0.00440 -0.00710 1.84624 A17 1.99777 0.00059 0.01457 -0.00668 0.00743 2.00521 A18 1.97360 -0.00292 -0.01602 -0.00297 -0.01900 1.95460 A19 1.93863 -0.00041 -0.00026 -0.00264 -0.00291 1.93572 A20 1.92544 -0.00061 -0.00303 -0.00307 -0.00612 1.91932 A21 1.89487 0.00068 0.00382 0.00203 0.00582 1.90070 A22 1.91557 -0.00019 -0.00521 0.00354 -0.00167 1.91389 A23 1.89365 0.00005 0.00133 -0.00146 -0.00013 1.89352 A24 1.89474 0.00054 0.00369 0.00170 0.00537 1.90011 A25 1.91011 0.00043 0.01074 -0.00210 0.00860 1.91871 A26 1.88016 0.00069 -0.00380 0.01337 0.00967 1.88983 A27 1.92330 -0.00068 0.00725 -0.01049 -0.00331 1.91999 A28 1.93174 -0.00094 -0.01288 -0.00033 -0.01322 1.91852 A29 1.91421 0.00025 0.00109 -0.00296 -0.00208 1.91214 A30 1.90411 0.00025 -0.00222 0.00265 0.00037 1.90448 A31 1.95039 0.00002 0.00978 -0.00448 0.00530 1.95569 D1 3.13819 0.00028 0.00737 0.01168 0.01907 -3.12593 D2 -1.04367 -0.00020 -0.00418 0.01806 0.01391 -1.02976 D3 1.03185 0.00013 -0.00498 0.02328 0.01825 1.05010 D4 -1.04445 0.00024 0.00962 0.00927 0.01891 -1.02554 D5 1.05688 -0.00024 -0.00193 0.01564 0.01375 1.07063 D6 3.13240 0.00009 -0.00273 0.02086 0.01809 -3.13269 D7 1.04859 0.00024 0.00819 0.01045 0.01865 1.06724 D8 -3.13327 -0.00024 -0.00336 0.01682 0.01349 -3.11978 D9 -1.05775 0.00009 -0.00416 0.02204 0.01783 -1.03991 D10 1.05500 0.00039 -0.00021 0.01158 0.01134 1.06634 D11 -1.01455 -0.00016 0.00548 -0.00336 0.00221 -1.01234 D12 -3.11633 -0.00003 0.01589 -0.00453 0.01136 -3.10497 D13 -3.11286 0.00017 -0.00312 0.01011 0.00694 -3.10591 D14 1.10078 -0.00038 0.00257 -0.00483 -0.00218 1.09859 D15 -1.00100 -0.00025 0.01299 -0.00600 0.00697 -0.99403 D16 -1.03840 0.00041 -0.00380 0.01545 0.01157 -1.02683 D17 -3.10795 -0.00013 0.00189 0.00051 0.00244 -3.10551 D18 1.07346 0.00000 0.01230 -0.00066 0.01159 1.08505 D19 1.04711 -0.00067 0.00625 0.00322 0.00946 1.05657 D20 3.13476 -0.00027 0.00939 0.00872 0.01810 -3.13033 D21 -1.04063 -0.00040 0.00100 0.00655 0.00758 -1.03305 D22 -1.00178 -0.00013 0.00943 0.01724 0.02676 -0.97502 D23 1.08587 0.00027 0.01258 0.02273 0.03540 1.12127 D24 -3.08953 0.00014 0.00419 0.02057 0.02488 -3.06464 D25 3.07653 0.00046 0.01056 0.02452 0.03496 3.11150 D26 -1.11900 0.00086 0.01371 0.03001 0.04360 -1.07540 D27 0.98879 0.00073 0.00532 0.02785 0.03308 1.02187 D28 -2.88823 0.00221 0.13970 0.14580 0.28510 -2.60314 D29 -0.74033 0.00285 0.16054 0.13563 0.29657 -0.44376 D30 1.38530 0.00211 0.14379 0.13395 0.27774 1.66304 D31 1.09350 0.00001 0.02371 0.00527 0.02897 1.12247 D32 -1.01038 -0.00025 0.00537 0.01639 0.02174 -0.98864 D33 -3.12886 0.00060 0.02203 0.01696 0.03903 -3.08983 D34 -3.08092 -0.00006 0.02641 0.00242 0.02882 -3.05210 D35 1.09839 -0.00032 0.00806 0.01354 0.02159 1.11998 D36 -1.02009 0.00054 0.02473 0.01411 0.03887 -0.98122 D37 -1.00000 0.00005 0.02303 0.00680 0.02981 -0.97019 D38 -3.10387 -0.00021 0.00468 0.01792 0.02258 -3.08130 D39 1.06083 0.00064 0.02135 0.01849 0.03986 1.10069 Item Value Threshold Converged? Maximum Force 0.006234 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.322884 0.001800 NO RMS Displacement 0.048201 0.001200 NO Predicted change in Energy=-1.559991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734626 0.245004 1.233554 2 1 0 -1.146964 1.255138 1.222481 3 1 0 -1.103581 -0.299464 2.104467 4 1 0 0.354601 0.293990 1.264547 5 6 0 -0.617522 -1.876695 -0.010990 6 1 0 -1.020360 -2.414683 0.849499 7 1 0 -0.903197 -2.370701 -0.940729 8 1 0 0.470734 -1.841885 0.055855 9 6 0 -2.712785 -0.506905 -0.060768 10 1 0 -3.017643 0.542698 -0.075555 11 1 0 -3.027288 -0.976491 0.879441 12 6 0 -0.645811 0.257257 -1.233450 13 1 0 0.444406 0.231656 -1.227683 14 1 0 -1.041353 -0.230671 -2.123178 15 1 0 -0.994529 1.290609 -1.195746 16 7 0 -1.158199 -0.475108 -0.018467 17 8 0 -3.181240 -1.113438 -1.190959 18 1 0 -3.379046 -2.050588 -1.045511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091108 0.000000 3 H 1.091358 1.787895 0.000000 4 H 1.090769 1.783332 1.784362 0.000000 5 C 2.462561 3.407365 2.683108 2.698868 0.000000 6 H 2.702420 3.690898 2.460898 3.065891 1.091857 7 H 3.405559 4.229138 3.688278 3.680472 1.090901 8 H 2.682345 3.683682 3.009043 2.456905 1.090863 9 C 2.480675 2.683901 2.705700 3.436096 2.503783 10 H 2.648500 2.385772 3.020821 3.637273 3.408549 11 H 2.621783 2.938276 2.379013 3.633126 2.722169 12 C 2.468632 2.697873 3.414846 2.691126 2.459462 13 H 2.729099 3.095687 3.712354 2.494626 2.655782 14 H 3.404114 3.662269 4.228662 3.701437 2.711155 15 H 2.657506 2.423286 3.664919 2.977657 3.402586 16 N 1.505168 2.129279 2.130888 2.127487 1.502276 17 O 3.702640 3.946280 3.979830 4.529077 2.923617 18 H 4.178137 4.588442 4.262221 4.977301 2.954062 6 7 8 9 10 6 H 0.000000 7 H 1.794596 0.000000 8 H 1.783628 1.777783 0.000000 9 C 2.707860 2.742749 3.454065 0.000000 10 H 3.686593 3.702337 4.227562 1.093080 0.000000 11 H 2.469221 3.125476 3.696398 1.097003 1.794448 12 C 3.408551 2.656707 2.704695 2.496299 2.654767 13 H 3.669241 2.944595 2.438798 3.446015 3.661958 14 H 3.688788 2.448878 3.103322 2.668993 2.948996 15 H 4.232361 3.671317 3.677774 2.733430 2.430472 16 N 2.129394 2.123409 2.127681 1.555487 2.120547 17 O 3.244397 2.613963 3.927098 1.365526 2.003416 18 H 3.047462 2.498655 4.009660 1.948480 2.792231 11 12 13 14 15 11 H 0.000000 12 C 3.414363 0.000000 13 H 4.237010 1.090533 0.000000 14 H 3.676398 1.089102 1.795310 0.000000 15 H 3.684868 1.091258 1.786879 1.782306 0.000000 16 N 2.133335 1.508337 2.128394 2.122076 2.128504 17 O 2.080627 2.882536 3.867291 2.495481 3.249796 18 H 2.232231 3.582184 4.456524 3.152502 4.107565 16 17 18 16 N 0.000000 17 O 2.423819 0.000000 18 H 2.910175 0.968778 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 1.558204 -0.734455 -0.606667 2 1 0 1.520997 -1.777292 -0.287885 3 1 0 1.494206 -0.673941 -1.694465 4 1 0 2.489992 -0.280333 -0.267079 5 6 0 0.421350 1.443951 -0.444432 6 1 0 0.326383 1.486059 -1.531335 7 1 0 -0.402715 1.975233 0.033817 8 1 0 1.364805 1.900166 -0.141543 9 6 0 -0.917821 -0.671462 -0.468524 10 1 0 -0.855646 -1.697020 -0.095445 11 1 0 -0.881268 -0.667428 -1.564910 12 6 0 0.478491 -0.053017 1.506153 13 1 0 1.376413 0.471353 1.834841 14 1 0 -0.415953 0.411753 1.918587 15 1 0 0.523973 -1.098950 1.814045 16 7 0 0.399476 0.009453 0.001183 17 8 0 -2.021783 -0.076589 0.071899 18 1 0 -2.404590 0.586836 -0.521278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472958 2.6666049 2.6573431 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6332072722 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000158 -0.010286 -0.007628 Ang= -1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -289.394437202 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -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 -0.000467022 0.000159779 0.000517470 2 1 -0.000042432 -0.000352005 -0.000102901 3 1 0.000161143 0.000066735 -0.000310832 4 1 -0.000415237 -0.000174402 -0.000382664 5 6 0.000430779 -0.002180086 -0.001325940 6 1 0.000034652 0.000419726 -0.000214900 7 1 -0.000488750 0.000426496 0.000958759 8 1 -0.000471159 0.000661012 0.000285190 9 6 -0.002233021 0.003112339 0.004843984 10 1 0.000862227 -0.000041551 0.000754076 11 1 0.000980482 0.000009684 -0.001268835 12 6 -0.000912736 0.000846396 -0.000837735 13 1 -0.000389419 -0.000304260 0.000010140 14 1 0.000308862 -0.000240078 0.000120779 15 1 0.000202363 -0.000388472 0.000360995 16 7 0.001572662 0.000572186 0.000364801 17 8 0.001132744 -0.004350879 -0.004286576 18 1 -0.000266138 0.001757379 0.000514187 ------------------------------------------------------------------- Cartesian Forces: Max 0.004843984 RMS 0.001361354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003975538 RMS 0.000744297 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.56D-03 DEPred=-1.56D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 1.4270D+00 1.5574D+00 Trust test= 1.00D+00 RLast= 5.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00231 0.00233 0.00236 0.00708 Eigenvalues --- 0.04729 0.04791 0.04903 0.05418 0.05757 Eigenvalues --- 0.05785 0.05795 0.05816 0.05842 0.05887 Eigenvalues --- 0.06409 0.10800 0.13835 0.14404 0.14529 Eigenvalues --- 0.15954 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16129 0.16905 Eigenvalues --- 0.23030 0.28101 0.28519 0.28859 0.30109 Eigenvalues --- 0.37121 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37282 Eigenvalues --- 0.37572 0.42333 0.55915 RFO step: Lambda=-3.51387055D-04 EMin= 2.26659366D-03 Quartic linear search produced a step of 0.23395. Iteration 1 RMS(Cart)= 0.02005835 RMS(Int)= 0.00087180 Iteration 2 RMS(Cart)= 0.00095108 RMS(Int)= 0.00005379 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00005374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06189 -0.00031 -0.00084 -0.00017 -0.00101 2.06088 R2 2.06237 -0.00034 -0.00081 -0.00026 -0.00107 2.06130 R3 2.06125 -0.00043 -0.00059 -0.00065 -0.00124 2.06002 R4 2.84436 -0.00059 -0.00105 -0.00341 -0.00446 2.83990 R5 2.06331 -0.00039 -0.00072 -0.00044 -0.00116 2.06214 R6 2.06151 -0.00088 -0.00074 -0.00212 -0.00286 2.05864 R7 2.06143 -0.00043 -0.00064 -0.00064 -0.00128 2.06015 R8 2.83889 0.00045 -0.00072 0.00096 0.00025 2.83914 R9 2.06562 -0.00029 -0.00014 -0.00024 -0.00038 2.06524 R10 2.07304 -0.00137 -0.00086 -0.00351 -0.00437 2.06867 R11 2.93944 -0.00050 0.00789 -0.00364 0.00425 2.94369 R12 2.58047 0.00398 -0.00324 0.01099 0.00775 2.58822 R13 2.06081 -0.00038 -0.00081 -0.00044 -0.00124 2.05956 R14 2.05810 -0.00010 -0.00077 0.00043 -0.00034 2.05776 R15 2.06218 -0.00042 -0.00063 -0.00058 -0.00121 2.06096 R16 2.85034 -0.00003 -0.00050 -0.00104 -0.00154 2.84881 R17 1.83073 -0.00157 -0.00026 -0.00319 -0.00345 1.82727 A1 1.92006 0.00012 -0.00078 0.00211 0.00133 1.92139 A2 1.91355 0.00031 -0.00135 0.00255 0.00120 1.91475 A3 1.90512 -0.00014 0.00074 -0.00139 -0.00065 1.90447 A4 1.91487 0.00023 -0.00150 0.00203 0.00052 1.91539 A5 1.90707 0.00002 0.00077 -0.00003 0.00074 1.90781 A6 1.90301 -0.00056 0.00219 -0.00537 -0.00319 1.89982 A7 1.93042 0.00011 -0.00083 0.00033 -0.00050 1.92992 A8 1.91293 0.00040 -0.00206 0.00193 -0.00015 1.91278 A9 1.90799 -0.00030 0.00140 -0.00425 -0.00286 1.90513 A10 1.90490 0.00078 0.00028 0.00881 0.00909 1.91398 A11 1.90075 -0.00018 -0.00142 -0.00024 -0.00166 1.89909 A12 1.90665 -0.00083 0.00270 -0.00670 -0.00401 1.90264 A13 1.92056 0.00003 -0.00290 0.00738 0.00433 1.92489 A14 1.83328 -0.00020 -0.00004 -0.00554 -0.00544 1.82783 A15 1.89614 0.00193 0.00690 0.01566 0.02247 1.91861 A16 1.84624 0.00067 -0.00166 -0.00224 -0.00398 1.84225 A17 2.00521 0.00084 0.00174 0.00218 0.00363 2.00884 A18 1.95460 -0.00341 -0.00444 -0.01852 -0.02300 1.93159 A19 1.93572 -0.00005 -0.00068 -0.00159 -0.00227 1.93345 A20 1.91932 0.00024 -0.00143 0.00217 0.00073 1.92005 A21 1.90070 -0.00026 0.00136 -0.00376 -0.00241 1.89829 A22 1.91389 0.00037 -0.00039 0.00541 0.00501 1.91891 A23 1.89352 -0.00001 -0.00003 -0.00032 -0.00035 1.89316 A24 1.90011 -0.00030 0.00126 -0.00204 -0.00078 1.89933 A25 1.91871 0.00003 0.00201 0.00367 0.00568 1.92439 A26 1.88983 0.00013 0.00226 -0.00037 0.00192 1.89175 A27 1.91999 0.00023 -0.00077 0.00469 0.00390 1.92390 A28 1.91852 -0.00010 -0.00309 -0.00206 -0.00517 1.91335 A29 1.91214 0.00017 -0.00049 0.00210 0.00155 1.91368 A30 1.90448 -0.00046 0.00009 -0.00815 -0.00808 1.89640 A31 1.95569 -0.00104 0.00124 -0.00758 -0.00634 1.94935 D1 -3.12593 0.00015 0.00446 0.02477 0.02923 -3.09671 D2 -1.02976 0.00012 0.00325 0.02421 0.02747 -1.00229 D3 1.05010 -0.00023 0.00427 0.01683 0.02110 1.07120 D4 -1.02554 0.00023 0.00442 0.02648 0.03090 -0.99465 D5 1.07063 0.00020 0.00322 0.02592 0.02915 1.09977 D6 -3.13269 -0.00015 0.00423 0.01854 0.02277 -3.10993 D7 1.06724 0.00019 0.00436 0.02570 0.03006 1.09729 D8 -3.11978 0.00016 0.00316 0.02514 0.02831 -3.09147 D9 -1.03991 -0.00019 0.00417 0.01776 0.02193 -1.01799 D10 1.06634 -0.00020 0.00265 -0.03924 -0.03659 1.02975 D11 -1.01234 -0.00032 0.00052 -0.03977 -0.03924 -1.05159 D12 -3.10497 0.00021 0.00266 -0.02978 -0.02711 -3.13208 D13 -3.10591 -0.00036 0.00162 -0.04157 -0.03995 3.13732 D14 1.09859 -0.00047 -0.00051 -0.04210 -0.04260 1.05599 D15 -0.99403 0.00005 0.00163 -0.03211 -0.03047 -1.02450 D16 -1.02683 -0.00001 0.00271 -0.03497 -0.03228 -1.05911 D17 -3.10551 -0.00012 0.00057 -0.03551 -0.03494 -3.14045 D18 1.08505 0.00040 0.00271 -0.02551 -0.02281 1.06224 D19 1.05657 -0.00005 0.00221 -0.01196 -0.00977 1.04681 D20 -3.13033 0.00000 0.00423 -0.00894 -0.00475 -3.13507 D21 -1.03305 -0.00013 0.00177 -0.01269 -0.01092 -1.04398 D22 -0.97502 -0.00028 0.00626 -0.01682 -0.01049 -0.98550 D23 1.12127 -0.00023 0.00828 -0.01379 -0.00547 1.11580 D24 -3.06464 -0.00037 0.00582 -0.01754 -0.01164 -3.07629 D25 3.11150 0.00038 0.00818 -0.00610 0.00204 3.11354 D26 -1.07540 0.00043 0.01020 -0.00308 0.00706 -1.06834 D27 1.02187 0.00029 0.00774 -0.00683 0.00089 1.02276 D28 -2.60314 -0.00060 0.06670 0.02543 0.09188 -2.51126 D29 -0.44376 0.00155 0.06938 0.04894 0.11846 -0.32529 D30 1.66304 0.00041 0.06498 0.03314 0.09822 1.76127 D31 1.12247 0.00018 0.00678 0.01223 0.01902 1.14149 D32 -0.98864 -0.00011 0.00509 0.00338 0.00847 -0.98017 D33 -3.08983 0.00020 0.00913 0.00964 0.01877 -3.07106 D34 -3.05210 -0.00004 0.00674 0.00788 0.01463 -3.03747 D35 1.11998 -0.00033 0.00505 -0.00096 0.00408 1.12406 D36 -0.98122 -0.00003 0.00909 0.00529 0.01439 -0.96683 D37 -0.97019 0.00022 0.00697 0.01303 0.02001 -0.95018 D38 -3.08130 -0.00007 0.00528 0.00418 0.00946 -3.07184 D39 1.10069 0.00023 0.00933 0.01044 0.01977 1.12046 Item Value Threshold Converged? Maximum Force 0.003976 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.075925 0.001800 NO RMS Displacement 0.020128 0.001200 NO Predicted change in Energy=-2.292518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737670 0.247015 1.236887 2 1 0 -1.173264 1.246816 1.234684 3 1 0 -1.085397 -0.311215 2.107114 4 1 0 0.349827 0.319885 1.256582 5 6 0 -0.618306 -1.877628 -0.008490 6 1 0 -0.999032 -2.402215 0.869383 7 1 0 -0.936555 -2.378775 -0.921909 8 1 0 0.470622 -1.842459 0.030323 9 6 0 -2.709912 -0.507373 -0.068158 10 1 0 -3.010374 0.543359 -0.076131 11 1 0 -3.025517 -0.985340 0.864735 12 6 0 -0.644697 0.257372 -1.230739 13 1 0 0.444518 0.219508 -1.232411 14 1 0 -1.049411 -0.226323 -2.118430 15 1 0 -0.982041 1.293500 -1.185146 16 7 0 -1.153465 -0.473778 -0.014514 17 8 0 -3.141062 -1.124901 -1.212119 18 1 0 -3.412666 -2.037723 -1.044851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090573 0.000000 3 H 1.090793 1.787824 0.000000 4 H 1.090113 1.783111 1.783692 0.000000 5 C 2.465627 3.408168 2.673501 2.714176 0.000000 6 H 2.687338 3.671407 2.431402 3.062543 1.091240 7 H 3.405103 4.225144 3.670414 3.699104 1.089388 8 H 2.698456 3.700873 3.013132 2.488781 1.090186 9 C 2.482334 2.671304 2.722010 3.435301 2.501195 10 H 2.641405 2.363908 3.033544 3.621742 3.404078 11 H 2.625155 2.924077 2.400420 3.640069 2.711709 12 C 2.469399 2.708633 3.414494 2.679506 2.460247 13 H 2.737839 3.123962 3.711433 2.492816 2.650576 14 H 3.402849 3.664540 4.226550 3.694173 2.713762 15 H 2.649735 2.427823 3.663983 2.946835 3.401893 16 N 1.502808 2.126342 2.128935 2.122609 1.502407 17 O 3.695413 3.934986 3.988126 4.513114 2.894757 18 H 4.193085 4.582510 4.281576 5.001126 2.984648 6 7 8 9 10 6 H 0.000000 7 H 1.792535 0.000000 8 H 1.782478 1.781720 0.000000 9 C 2.719654 2.715848 3.450789 0.000000 10 H 3.689973 3.681703 4.221468 1.092876 0.000000 11 H 2.472691 3.081805 3.695116 1.094691 1.795098 12 C 3.407267 2.670175 2.691376 2.490290 2.647893 13 H 3.657158 2.958860 2.418033 3.440098 3.657615 14 H 3.696494 2.465249 3.088614 2.653275 2.934071 15 H 4.228438 3.681979 3.663582 2.734291 2.430383 16 N 2.126968 2.121187 2.124372 1.557734 2.118130 17 O 3.248458 2.552699 3.886234 1.369627 2.022533 18 H 3.102060 2.502510 4.034111 1.946731 2.786080 11 12 13 14 15 11 H 0.000000 12 C 3.406413 0.000000 13 H 4.229755 1.089875 0.000000 14 H 3.657920 1.088921 1.793215 0.000000 15 H 3.683873 1.090615 1.786272 1.784774 0.000000 16 N 2.130576 1.507524 2.125434 2.120973 2.126743 17 O 2.084743 2.853571 3.829391 2.450275 3.242031 18 H 2.214479 3.600510 4.473046 3.165236 4.126096 16 17 18 16 N 0.000000 17 O 2.410137 0.000000 18 H 2.934537 0.966950 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 1.571399 -0.620334 -0.699628 2 1 0 1.528089 -1.701660 -0.564688 3 1 0 1.530708 -0.373353 -1.761312 4 1 0 2.493460 -0.232456 -0.266382 5 6 0 0.401682 1.496424 -0.219612 6 1 0 0.348247 1.698362 -1.290673 7 1 0 -0.456094 1.928262 0.294686 8 1 0 1.322277 1.916403 0.186132 9 6 0 -0.907705 -0.604987 -0.573950 10 1 0 -0.827241 -1.674738 -0.365294 11 1 0 -0.866715 -0.424576 -1.652894 12 6 0 0.462126 -0.281015 1.480351 13 1 0 1.340511 0.209836 1.899077 14 1 0 -0.448511 0.095657 1.943610 15 1 0 0.533628 -1.359816 1.623580 16 7 0 0.402018 0.010527 0.002508 17 8 0 -2.005453 -0.086899 0.060407 18 1 0 -2.433867 0.599050 -0.469619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5551398 2.6815728 2.6737312 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9820645416 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997063 -0.076352 0.003652 -0.004770 Ang= -8.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -289.394665165 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -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 0.000261984 -0.000130967 0.000164759 2 1 0.000042015 0.000105855 -0.000005875 3 1 -0.000060164 0.000012126 -0.000010155 4 1 0.000093916 0.000038367 0.000088984 5 6 0.000710903 -0.000827088 0.000007577 6 1 -0.000140302 0.000038457 0.000007829 7 1 -0.000018991 0.000214835 0.000119339 8 1 -0.000000971 0.000152497 0.000044813 9 6 0.002041496 0.001081356 0.002231727 10 1 -0.000420911 -0.000292348 -0.000362436 11 1 -0.000498128 -0.000270158 -0.000563536 12 6 0.000058832 0.000443578 -0.000517841 13 1 0.000134352 0.000033938 -0.000051759 14 1 0.000208414 -0.000041917 0.000071261 15 1 0.000012486 -0.000011957 0.000056328 16 7 -0.001374431 0.000037294 -0.000222136 17 8 -0.000715864 -0.000795354 -0.001342271 18 1 -0.000334636 0.000211485 0.000283390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231727 RMS 0.000584723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478637 RMS 0.000284249 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 4 5 DE= -2.28D-04 DEPred=-2.29D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.4000D+00 6.9521D-01 Trust test= 9.94D-01 RLast= 2.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00231 0.00235 0.00258 0.00556 Eigenvalues --- 0.04729 0.04863 0.04955 0.05592 0.05760 Eigenvalues --- 0.05814 0.05829 0.05842 0.05862 0.05890 Eigenvalues --- 0.06429 0.11663 0.13573 0.14408 0.14525 Eigenvalues --- 0.15799 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16125 0.16934 Eigenvalues --- 0.25017 0.27476 0.28518 0.28823 0.30631 Eigenvalues --- 0.36852 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37255 0.37320 Eigenvalues --- 0.37467 0.41173 0.55838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.71212135D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00435 -0.00435 Iteration 1 RMS(Cart)= 0.01149545 RMS(Int)= 0.00015891 Iteration 2 RMS(Cart)= 0.00014755 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 0.00008 0.00000 -0.00003 -0.00003 2.06085 R2 2.06130 0.00001 0.00000 -0.00025 -0.00025 2.06105 R3 2.06002 0.00010 -0.00001 -0.00006 -0.00006 2.05996 R4 2.83990 0.00030 -0.00002 0.00069 0.00067 2.84056 R5 2.06214 0.00004 -0.00001 -0.00020 -0.00020 2.06194 R6 2.05864 -0.00019 -0.00001 -0.00100 -0.00101 2.05763 R7 2.06015 0.00001 -0.00001 -0.00027 -0.00028 2.05987 R8 2.83914 0.00059 0.00000 0.00227 0.00227 2.84141 R9 2.06524 -0.00016 0.00000 -0.00057 -0.00057 2.06467 R10 2.06867 -0.00022 -0.00002 -0.00144 -0.00146 2.06721 R11 2.94369 -0.00008 0.00002 -0.00039 -0.00037 2.94332 R12 2.58822 0.00148 0.00003 0.00483 0.00487 2.59309 R13 2.05956 0.00013 -0.00001 0.00006 0.00005 2.05962 R14 2.05776 -0.00012 0.00000 -0.00042 -0.00042 2.05735 R15 2.06096 -0.00001 -0.00001 -0.00033 -0.00034 2.06062 R16 2.84881 0.00070 -0.00001 0.00254 0.00253 2.85134 R17 1.82727 -0.00006 -0.00002 -0.00059 -0.00061 1.82666 A1 1.92139 0.00000 0.00001 -0.00008 -0.00008 1.92131 A2 1.91475 -0.00008 0.00001 -0.00043 -0.00042 1.91433 A3 1.90447 0.00003 0.00000 0.00033 0.00033 1.90480 A4 1.91539 -0.00002 0.00000 -0.00003 -0.00003 1.91536 A5 1.90781 -0.00006 0.00000 -0.00003 -0.00003 1.90778 A6 1.89982 0.00014 -0.00001 0.00025 0.00023 1.90006 A7 1.92992 0.00011 0.00000 0.00014 0.00013 1.93005 A8 1.91278 0.00015 0.00000 0.00118 0.00118 1.91396 A9 1.90513 -0.00009 -0.00001 -0.00101 -0.00103 1.90410 A10 1.91398 0.00017 0.00004 0.00278 0.00282 1.91680 A11 1.89909 -0.00018 -0.00001 -0.00164 -0.00165 1.89744 A12 1.90264 -0.00016 -0.00002 -0.00151 -0.00152 1.90112 A13 1.92489 0.00005 0.00002 0.00161 0.00161 1.92650 A14 1.82783 0.00012 -0.00002 0.00206 0.00204 1.82987 A15 1.91861 -0.00055 0.00010 -0.00046 -0.00037 1.91825 A16 1.84225 0.00048 -0.00002 0.00479 0.00477 1.84703 A17 2.00884 -0.00087 0.00002 -0.00620 -0.00618 2.00266 A18 1.93159 0.00092 -0.00010 -0.00086 -0.00096 1.93063 A19 1.93345 -0.00010 -0.00001 -0.00158 -0.00159 1.93186 A20 1.92005 -0.00002 0.00000 -0.00028 -0.00027 1.91978 A21 1.89829 0.00007 -0.00001 -0.00008 -0.00010 1.89819 A22 1.91891 0.00007 0.00002 0.00164 0.00166 1.92056 A23 1.89316 0.00005 0.00000 0.00056 0.00055 1.89372 A24 1.89933 -0.00007 0.00000 -0.00024 -0.00025 1.89908 A25 1.92439 -0.00016 0.00002 -0.00122 -0.00120 1.92320 A26 1.89175 -0.00005 0.00001 -0.00042 -0.00041 1.89134 A27 1.92390 -0.00001 0.00002 -0.00037 -0.00036 1.92354 A28 1.91335 0.00019 -0.00002 0.00129 0.00126 1.91461 A29 1.91368 -0.00002 0.00001 0.00039 0.00040 1.91408 A30 1.89640 0.00006 -0.00004 0.00037 0.00033 1.89674 A31 1.94935 -0.00040 -0.00003 -0.00367 -0.00370 1.94564 D1 -3.09671 -0.00011 0.00013 -0.01021 -0.01008 -3.10679 D2 -1.00229 0.00000 0.00012 -0.00963 -0.00951 -1.01180 D3 1.07120 0.00003 0.00009 -0.00965 -0.00956 1.06164 D4 -0.99465 -0.00012 0.00013 -0.01013 -0.00999 -1.00464 D5 1.09977 -0.00002 0.00013 -0.00955 -0.00942 1.09036 D6 -3.10993 0.00001 0.00010 -0.00957 -0.00947 -3.11940 D7 1.09729 -0.00011 0.00013 -0.01004 -0.00991 1.08739 D8 -3.09147 0.00000 0.00012 -0.00946 -0.00933 -3.10081 D9 -1.01799 0.00003 0.00010 -0.00948 -0.00939 -1.02737 D10 1.02975 0.00008 -0.00016 0.00682 0.00666 1.03641 D11 -1.05159 0.00012 -0.00017 0.00729 0.00712 -1.04447 D12 -3.13208 -0.00005 -0.00012 0.00582 0.00570 -3.12638 D13 3.13732 0.00004 -0.00017 0.00537 0.00520 -3.14066 D14 1.05599 0.00009 -0.00019 0.00584 0.00566 1.06165 D15 -1.02450 -0.00008 -0.00013 0.00437 0.00424 -1.02026 D16 -1.05911 0.00005 -0.00014 0.00688 0.00674 -1.05237 D17 -3.14045 0.00009 -0.00015 0.00735 0.00720 -3.13325 D18 1.06224 -0.00008 -0.00010 0.00588 0.00578 1.06802 D19 1.04681 0.00021 -0.00004 0.01605 0.01601 1.06282 D20 -3.13507 0.00010 -0.00002 0.01507 0.01506 -3.12002 D21 -1.04398 0.00022 -0.00005 0.01653 0.01649 -1.02749 D22 -0.98550 -0.00010 -0.00005 0.01126 0.01121 -0.97429 D23 1.11580 -0.00021 -0.00002 0.01028 0.01025 1.12606 D24 -3.07629 -0.00009 -0.00005 0.01174 0.01169 -3.06460 D25 3.11354 0.00010 0.00001 0.01625 0.01626 3.12980 D26 -1.06834 -0.00001 0.00003 0.01527 0.01530 -1.05304 D27 1.02276 0.00011 0.00000 0.01673 0.01673 1.03949 D28 -2.51126 0.00071 0.00040 0.03531 0.03570 -2.47555 D29 -0.32529 -0.00035 0.00052 0.03229 0.03281 -0.29249 D30 1.76127 0.00036 0.00043 0.03357 0.03400 1.79527 D31 1.14149 -0.00009 0.00008 -0.01288 -0.01279 1.12869 D32 -0.98017 0.00013 0.00004 -0.01137 -0.01133 -0.99150 D33 -3.07106 -0.00012 0.00008 -0.01339 -0.01330 -3.08436 D34 -3.03747 -0.00014 0.00006 -0.01450 -0.01444 -3.05191 D35 1.12406 0.00008 0.00002 -0.01300 -0.01298 1.11108 D36 -0.96683 -0.00017 0.00006 -0.01501 -0.01495 -0.98178 D37 -0.95018 -0.00006 0.00009 -0.01235 -0.01226 -0.96244 D38 -3.07184 0.00015 0.00004 -0.01084 -0.01080 -3.08264 D39 1.12046 -0.00010 0.00009 -0.01286 -0.01277 1.10768 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.049762 0.001800 NO RMS Displacement 0.011455 0.001200 NO Predicted change in Energy=-3.310776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736637 0.243821 1.237714 2 1 0 -1.164152 1.247080 1.233978 3 1 0 -1.092787 -0.311808 2.106031 4 1 0 0.351243 0.308383 1.262735 5 6 0 -0.615170 -1.878021 -0.012713 6 1 0 -1.001571 -2.405875 0.860576 7 1 0 -0.928850 -2.374244 -0.929755 8 1 0 0.473232 -1.840209 0.033468 9 6 0 -2.708509 -0.506780 -0.069606 10 1 0 -3.010265 0.543071 -0.091534 11 1 0 -3.029231 -0.975900 0.865124 12 6 0 -0.642629 0.262066 -1.230911 13 1 0 0.446935 0.235477 -1.225269 14 1 0 -1.034692 -0.227338 -2.120876 15 1 0 -0.990634 1.294599 -1.188293 16 7 0 -1.152243 -0.473607 -0.016105 17 8 0 -3.139444 -1.140669 -1.207771 18 1 0 -3.438999 -2.040322 -1.019986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090556 0.000000 3 H 1.090660 1.787652 0.000000 4 H 1.090082 1.782807 1.783538 0.000000 5 C 2.465875 3.409088 2.677726 2.709444 0.000000 6 H 2.689482 3.675588 2.438154 3.059254 1.091132 7 H 3.404282 4.225056 3.673760 3.693526 1.088851 8 H 2.693915 3.695079 3.013958 2.478392 1.090038 9 C 2.482089 2.675891 2.716977 3.435361 2.503120 10 H 2.650629 2.379232 3.039215 3.631646 3.406520 11 H 2.623457 2.925100 2.393884 3.638005 2.722519 12 C 2.470482 2.705165 3.415721 2.684809 2.462668 13 H 2.732618 3.109154 3.710502 2.490911 2.658051 14 H 3.404550 3.666840 4.228150 3.695489 2.710186 15 H 2.655967 2.428942 3.666544 2.963240 3.404186 16 N 1.503161 2.126879 2.129125 2.123066 1.503608 17 O 3.697390 3.945284 3.982097 4.515312 2.888565 18 H 4.197294 4.589368 4.273693 5.009308 3.002490 6 7 8 9 10 6 H 0.000000 7 H 1.792086 0.000000 8 H 1.783012 1.782926 0.000000 9 C 2.717617 2.719277 3.451396 0.000000 10 H 3.692918 3.680438 4.222606 1.092576 0.000000 11 H 2.481180 3.096540 3.702152 1.093918 1.795223 12 C 3.408969 2.668848 2.695063 2.491508 2.642507 13 H 3.664104 2.964920 2.427670 3.441414 3.651328 14 H 3.692720 2.457474 3.084864 2.662229 2.935072 15 H 4.229834 3.678460 3.669146 2.729014 2.417970 16 N 2.127189 2.120632 2.124200 1.557539 2.119332 17 O 3.232539 2.546709 3.883486 1.372203 2.024265 18 H 3.100193 2.533869 4.056521 1.946430 2.778445 11 12 13 14 15 11 H 0.000000 12 C 3.409075 0.000000 13 H 4.233309 1.089903 0.000000 14 H 3.668069 1.088700 1.792073 0.000000 15 H 3.677983 1.090435 1.785977 1.785482 0.000000 16 N 2.133529 1.508866 2.126557 2.122388 2.127603 17 O 2.082352 2.863964 3.841380 2.469397 3.247814 18 H 2.203303 3.628383 4.507980 3.206176 4.140594 16 17 18 16 N 0.000000 17 O 2.411226 0.000000 18 H 2.948156 0.966629 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 1.569503 -0.563317 -0.750588 2 1 0 1.538090 -1.651403 -0.684299 3 1 0 1.514546 -0.249925 -1.793807 4 1 0 2.492863 -0.194748 -0.303552 5 6 0 0.394869 1.509236 -0.113958 6 1 0 0.326384 1.784913 -1.167467 7 1 0 -0.457858 1.898738 0.439885 8 1 0 1.320206 1.901181 0.308315 9 6 0 -0.908416 -0.570193 -0.606942 10 1 0 -0.830647 -1.650193 -0.461085 11 1 0 -0.875057 -0.326348 -1.672814 12 6 0 0.474906 -0.385585 1.457023 13 1 0 1.361288 0.068434 1.899834 14 1 0 -0.426913 -0.034994 1.956099 15 1 0 0.540058 -1.472080 1.522857 16 7 0 0.402037 0.010186 0.002812 17 8 0 -2.006592 -0.086685 0.058769 18 1 0 -2.449663 0.607758 -0.447006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506790 2.6773202 2.6708239 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8271002770 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 -0.034747 -0.002547 -0.001219 Ang= -4.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -289.394696071 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -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 0.000157137 0.000064182 -0.000022558 2 1 -0.000050398 0.000099680 0.000001575 3 1 -0.000050174 -0.000075267 0.000034591 4 1 0.000105615 0.000044708 0.000018616 5 6 0.000266768 -0.000086481 0.000004573 6 1 -0.000055475 -0.000012473 0.000092919 7 1 -0.000058492 -0.000025075 -0.000063173 8 1 0.000057423 0.000057162 -0.000008617 9 6 0.001443153 0.000166851 0.000402949 10 1 -0.000163656 0.000040886 -0.000071569 11 1 -0.000091374 -0.000139092 0.000085254 12 6 0.000063002 -0.000046839 0.000042895 13 1 0.000148976 -0.000037860 0.000036215 14 1 -0.000094076 -0.000077932 -0.000022931 15 1 -0.000041313 0.000054696 0.000034813 16 7 -0.001524395 -0.000066597 -0.000203767 17 8 0.000018818 0.000178528 -0.000422259 18 1 -0.000131538 -0.000139077 0.000060476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524395 RMS 0.000309904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078853 RMS 0.000139266 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 4 5 6 DE= -3.09D-05 DEPred=-3.31D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 2.4000D+00 2.7209D-01 Trust test= 9.33D-01 RLast= 9.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00231 0.00240 0.00302 0.00510 Eigenvalues --- 0.04725 0.04867 0.04921 0.05591 0.05754 Eigenvalues --- 0.05813 0.05834 0.05847 0.05874 0.05925 Eigenvalues --- 0.06311 0.10731 0.13669 0.14384 0.14530 Eigenvalues --- 0.15620 0.15957 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16036 0.16188 0.16931 Eigenvalues --- 0.24285 0.26661 0.28584 0.28827 0.31720 Eigenvalues --- 0.37198 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37283 0.37308 Eigenvalues --- 0.38793 0.40823 0.56116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.96155377D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98749 0.06093 -0.04843 Iteration 1 RMS(Cart)= 0.00867802 RMS(Int)= 0.00004901 Iteration 2 RMS(Cart)= 0.00006078 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06085 0.00011 -0.00005 0.00005 0.00000 2.06085 R2 2.06105 0.00008 -0.00005 -0.00009 -0.00014 2.06091 R3 2.05996 0.00011 -0.00006 0.00006 0.00000 2.05995 R4 2.84056 0.00014 -0.00022 0.00112 0.00090 2.84146 R5 2.06194 0.00010 -0.00005 -0.00003 -0.00008 2.06186 R6 2.05763 0.00008 -0.00013 -0.00022 -0.00035 2.05729 R7 2.05987 0.00006 -0.00006 -0.00013 -0.00019 2.05968 R8 2.84141 0.00014 -0.00002 0.00143 0.00141 2.84282 R9 2.06467 0.00009 -0.00001 -0.00016 -0.00017 2.06450 R10 2.06721 0.00016 -0.00019 -0.00017 -0.00037 2.06684 R11 2.94332 -0.00108 0.00021 -0.00362 -0.00341 2.93992 R12 2.59309 0.00032 0.00031 0.00219 0.00251 2.59560 R13 2.05962 0.00015 -0.00006 0.00018 0.00012 2.05974 R14 2.05735 0.00009 -0.00001 -0.00012 -0.00013 2.05722 R15 2.06062 0.00007 -0.00005 -0.00014 -0.00019 2.06043 R16 2.85134 -0.00010 -0.00011 0.00076 0.00065 2.85200 R17 1.82666 0.00018 -0.00016 0.00019 0.00003 1.82669 A1 1.92131 0.00003 0.00007 -0.00021 -0.00014 1.92117 A2 1.91433 -0.00002 0.00006 -0.00035 -0.00029 1.91404 A3 1.90480 0.00000 -0.00004 0.00021 0.00017 1.90497 A4 1.91536 0.00002 0.00003 0.00000 0.00002 1.91538 A5 1.90778 -0.00008 0.00004 -0.00046 -0.00042 1.90736 A6 1.90006 0.00007 -0.00016 0.00082 0.00066 1.90072 A7 1.93005 0.00003 -0.00003 -0.00002 -0.00005 1.93001 A8 1.91396 0.00005 -0.00002 0.00050 0.00047 1.91444 A9 1.90410 -0.00005 -0.00013 -0.00039 -0.00051 1.90359 A10 1.91680 0.00005 0.00040 0.00088 0.00128 1.91808 A11 1.89744 -0.00001 -0.00006 -0.00056 -0.00062 1.89682 A12 1.90112 -0.00007 -0.00018 -0.00043 -0.00061 1.90051 A13 1.92650 -0.00001 0.00019 0.00034 0.00052 1.92702 A14 1.82987 0.00012 -0.00029 0.00198 0.00169 1.83156 A15 1.91825 -0.00016 0.00109 -0.00216 -0.00107 1.91718 A16 1.84703 0.00008 -0.00025 0.00270 0.00244 1.84947 A17 2.00266 0.00001 0.00025 -0.00203 -0.00178 2.00088 A18 1.93063 -0.00002 -0.00110 -0.00029 -0.00140 1.92923 A19 1.93186 0.00007 -0.00009 -0.00015 -0.00025 1.93162 A20 1.91978 0.00005 0.00004 0.00014 0.00018 1.91996 A21 1.89819 -0.00004 -0.00012 0.00006 -0.00006 1.89814 A22 1.92056 0.00005 0.00022 0.00041 0.00064 1.92120 A23 1.89372 -0.00011 -0.00002 -0.00043 -0.00045 1.89327 A24 1.89908 -0.00003 -0.00003 -0.00004 -0.00008 1.89900 A25 1.92320 -0.00004 0.00029 -0.00078 -0.00049 1.92271 A26 1.89134 0.00001 0.00010 0.00061 0.00071 1.89205 A27 1.92354 0.00001 0.00019 -0.00085 -0.00065 1.92289 A28 1.91461 0.00010 -0.00027 0.00145 0.00118 1.91580 A29 1.91408 -0.00006 0.00007 -0.00085 -0.00078 1.91330 A30 1.89674 -0.00001 -0.00040 0.00046 0.00006 1.89680 A31 1.94564 -0.00002 -0.00026 -0.00111 -0.00137 1.94427 D1 -3.10679 -0.00005 0.00154 -0.00172 -0.00018 -3.10697 D2 -1.01180 0.00005 0.00145 -0.00004 0.00141 -1.01038 D3 1.06164 0.00005 0.00114 0.00040 0.00154 1.06318 D4 -1.00464 -0.00007 0.00162 -0.00213 -0.00051 -1.00514 D5 1.09036 0.00003 0.00153 -0.00044 0.00109 1.09144 D6 -3.11940 0.00002 0.00122 -0.00001 0.00121 -3.11818 D7 1.08739 -0.00006 0.00158 -0.00191 -0.00033 1.08706 D8 -3.10081 0.00004 0.00149 -0.00022 0.00126 -3.09954 D9 -1.02737 0.00003 0.00118 0.00021 0.00139 -1.02598 D10 1.03641 0.00003 -0.00186 -0.00032 -0.00218 1.03423 D11 -1.04447 -0.00002 -0.00199 -0.00150 -0.00349 -1.04796 D12 -3.12638 -0.00003 -0.00138 -0.00243 -0.00381 -3.13019 D13 -3.14066 0.00002 -0.00200 -0.00092 -0.00292 3.13961 D14 1.06165 -0.00003 -0.00213 -0.00210 -0.00423 1.05742 D15 -1.02026 -0.00003 -0.00153 -0.00302 -0.00455 -1.02482 D16 -1.05237 0.00003 -0.00165 -0.00044 -0.00209 -1.05446 D17 -3.13325 -0.00002 -0.00178 -0.00162 -0.00340 -3.13665 D18 1.06802 -0.00003 -0.00118 -0.00255 -0.00372 1.06430 D19 1.06282 0.00001 -0.00067 -0.01559 -0.01626 1.04655 D20 -3.12002 0.00003 -0.00042 -0.01530 -0.01572 -3.13574 D21 -1.02749 0.00001 -0.00074 -0.01519 -0.01593 -1.04341 D22 -0.97429 -0.00007 -0.00065 -0.01805 -0.01870 -0.99299 D23 1.12606 -0.00005 -0.00039 -0.01776 -0.01816 1.10790 D24 -3.06460 -0.00007 -0.00071 -0.01766 -0.01837 -3.08296 D25 3.12980 -0.00012 -0.00010 -0.01716 -0.01726 3.11253 D26 -1.05304 -0.00010 0.00015 -0.01687 -0.01672 -1.06976 D27 1.03949 -0.00012 -0.00017 -0.01676 -0.01693 1.02256 D28 -2.47555 0.00011 0.00400 0.01136 0.01536 -2.46019 D29 -0.29249 -0.00003 0.00533 0.00851 0.01383 -0.27865 D30 1.79527 0.00006 0.00433 0.01040 0.01474 1.81001 D31 1.12869 -0.00002 0.00108 -0.00124 -0.00016 1.12853 D32 -0.99150 0.00007 0.00055 0.00082 0.00137 -0.99013 D33 -3.08436 -0.00001 0.00108 -0.00071 0.00036 -3.08400 D34 -3.05191 -0.00002 0.00089 -0.00165 -0.00076 -3.05267 D35 1.11108 0.00007 0.00036 0.00042 0.00078 1.11186 D36 -0.98178 -0.00001 0.00088 -0.00112 -0.00024 -0.98202 D37 -0.96244 -0.00003 0.00112 -0.00142 -0.00030 -0.96275 D38 -3.08264 0.00005 0.00059 0.00064 0.00124 -3.08140 D39 1.10768 -0.00003 0.00112 -0.00090 0.00022 1.10791 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.033369 0.001800 NO RMS Displacement 0.008684 0.001200 NO Predicted change in Energy=-9.124622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735832 0.246488 1.237059 2 1 0 -1.164808 1.249118 1.231987 3 1 0 -1.089943 -0.307787 2.106980 4 1 0 0.351963 0.312986 1.260584 5 6 0 -0.612808 -1.878761 -0.008568 6 1 0 -0.995104 -2.403855 0.868130 7 1 0 -0.929971 -2.378324 -0.922375 8 1 0 0.475562 -1.838073 0.033381 9 6 0 -2.707303 -0.509064 -0.067148 10 1 0 -3.012145 0.540002 -0.074618 11 1 0 -3.028952 -0.993145 0.859371 12 6 0 -0.644266 0.258641 -1.231808 13 1 0 0.445376 0.232462 -1.226839 14 1 0 -1.036490 -0.233566 -2.120072 15 1 0 -0.992777 1.290979 -1.191245 16 7 0 -1.152830 -0.474689 -0.014717 17 8 0 -3.137127 -1.127754 -1.215651 18 1 0 -3.446948 -2.025933 -1.037644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090556 0.000000 3 H 1.090587 1.787504 0.000000 4 H 1.090079 1.782626 1.783491 0.000000 5 C 2.466456 3.409884 2.677903 2.710219 0.000000 6 H 2.688429 3.674969 2.436646 3.057750 1.091088 7 H 3.404480 4.225489 3.672834 3.694836 1.088668 8 H 2.694756 3.695703 3.015360 2.479589 1.089938 9 C 2.481635 2.675490 2.717204 3.434785 2.503280 10 H 2.643529 2.371227 3.028692 3.626503 3.407579 11 H 2.633958 2.939662 2.405410 3.646578 2.715766 12 C 2.470594 2.705974 3.415696 2.684668 2.462883 13 H 2.732442 3.110001 3.709909 2.490478 2.657292 14 H 3.404581 3.667576 4.228042 3.695315 2.710096 15 H 2.655869 2.429691 3.666576 2.962475 3.404460 16 N 1.503638 2.127422 2.129181 2.123965 1.504354 17 O 3.697370 3.940875 3.987880 4.514556 2.897110 18 H 4.205748 4.591878 4.289074 5.018378 3.018775 6 7 8 9 10 6 H 0.000000 7 H 1.791872 0.000000 8 H 1.783192 1.783498 0.000000 9 C 2.719670 2.717435 3.450653 0.000000 10 H 3.691005 3.683852 4.222677 1.092484 0.000000 11 H 2.475221 3.082055 3.698348 1.093723 1.795315 12 C 3.409064 2.670386 2.692755 2.490367 2.650491 13 H 3.662519 2.966560 2.424083 3.440076 3.657409 14 H 3.693402 2.458823 3.081899 2.661205 2.947118 15 H 4.229991 3.679676 3.666973 2.728249 2.426658 16 N 2.127435 2.120692 2.124334 1.555736 2.119018 17 O 3.249437 2.553717 3.887950 1.373530 2.024596 18 H 3.128312 2.544138 4.070438 1.946748 2.774976 11 12 13 14 15 11 H 0.000000 12 C 3.409798 0.000000 13 H 4.233832 1.089967 0.000000 14 H 3.663870 1.088632 1.791919 0.000000 15 H 3.683511 1.090333 1.786060 1.785740 0.000000 16 N 2.133696 1.509212 2.126867 2.122309 2.127772 17 O 2.082196 2.852492 3.832054 2.455652 3.232507 18 H 2.200009 3.621050 4.504034 3.192888 4.128976 16 17 18 16 N 0.000000 17 O 2.409599 0.000000 18 H 2.952238 0.966643 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 1.571395 -0.586309 -0.730139 2 1 0 1.532293 -1.672646 -0.642649 3 1 0 1.526546 -0.293429 -1.779706 4 1 0 2.493890 -0.215246 -0.283386 5 6 0 0.405899 1.507054 -0.144599 6 1 0 0.350396 1.761482 -1.204155 7 1 0 -0.450287 1.912628 0.391735 8 1 0 1.329641 1.900390 0.279610 9 6 0 -0.907004 -0.574199 -0.604035 10 1 0 -0.831100 -1.653250 -0.451034 11 1 0 -0.876023 -0.337178 -1.671317 12 6 0 0.461570 -0.356146 1.465116 13 1 0 1.347578 0.101835 1.904743 14 1 0 -0.441447 0.010662 1.950022 15 1 0 0.519611 -1.441316 1.553794 16 7 0 0.401289 0.009887 0.002206 17 8 0 -2.005747 -0.085283 0.059524 18 1 0 -2.455306 0.596728 -0.457348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511456 2.6779333 2.6710293 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8240721174 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009917 0.002268 0.001954 Ang= 1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -289.394702963 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -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 0.000001961 -0.000018472 -0.000037022 2 1 -0.000051759 0.000078806 -0.000042306 3 1 -0.000079785 -0.000087447 0.000094012 4 1 0.000094791 -0.000044927 -0.000050344 5 6 -0.000042123 0.000259652 0.000146577 6 1 -0.000043485 -0.000041580 0.000091151 7 1 -0.000035432 -0.000101093 -0.000201633 8 1 0.000092227 -0.000015802 -0.000061477 9 6 0.000887212 -0.000099981 -0.000413102 10 1 -0.000028502 0.000188741 0.000034787 11 1 0.000028916 -0.000024732 0.000283667 12 6 0.000121546 -0.000133889 0.000046750 13 1 0.000089931 -0.000017459 0.000122815 14 1 -0.000101302 0.000015708 -0.000030145 15 1 -0.000098804 0.000106664 -0.000002577 16 7 -0.000881893 0.000002854 -0.000110624 17 8 0.000115149 0.000082761 0.000179242 18 1 -0.000068648 -0.000149805 -0.000049773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887212 RMS 0.000204857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934563 RMS 0.000123478 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.89D-06 DEPred=-9.12D-06 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 2.4000D+00 1.7650D-01 Trust test= 7.55D-01 RLast= 5.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00232 0.00247 0.00424 0.00471 Eigenvalues --- 0.04519 0.04872 0.04919 0.05652 0.05757 Eigenvalues --- 0.05809 0.05850 0.05871 0.05905 0.05928 Eigenvalues --- 0.06471 0.10286 0.13636 0.14464 0.14573 Eigenvalues --- 0.15615 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16029 0.16127 0.16182 0.16998 Eigenvalues --- 0.22247 0.26275 0.28657 0.28826 0.31676 Eigenvalues --- 0.37182 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37247 0.37273 0.37339 Eigenvalues --- 0.38519 0.43553 0.56134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.51976698D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81191 0.26796 -0.06668 -0.01319 Iteration 1 RMS(Cart)= 0.00350410 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06085 0.00009 -0.00002 0.00029 0.00028 2.06113 R2 2.06091 0.00015 -0.00001 0.00034 0.00033 2.06125 R3 2.05995 0.00009 -0.00002 0.00029 0.00027 2.06022 R4 2.84146 -0.00007 -0.00017 0.00010 -0.00008 2.84139 R5 2.06186 0.00011 -0.00002 0.00030 0.00028 2.06214 R6 2.05729 0.00023 -0.00005 0.00043 0.00038 2.05766 R7 2.05968 0.00009 0.00000 0.00020 0.00020 2.05988 R8 2.84282 -0.00010 -0.00008 0.00019 0.00011 2.84293 R9 2.06450 0.00019 -0.00002 0.00041 0.00039 2.06489 R10 2.06684 0.00024 -0.00011 0.00054 0.00044 2.06727 R11 2.93992 -0.00093 0.00067 -0.00413 -0.00347 2.93645 R12 2.59560 -0.00009 0.00002 0.00070 0.00072 2.59632 R13 2.05974 0.00009 -0.00004 0.00035 0.00032 2.06005 R14 2.05722 0.00005 -0.00001 0.00015 0.00014 2.05736 R15 2.06043 0.00013 -0.00001 0.00030 0.00029 2.06072 R16 2.85200 -0.00012 0.00006 -0.00028 -0.00022 2.85178 R17 1.82669 0.00015 -0.00010 0.00028 0.00019 1.82688 A1 1.92117 0.00004 0.00004 0.00018 0.00022 1.92139 A2 1.91404 0.00006 0.00004 0.00023 0.00027 1.91431 A3 1.90497 -0.00004 -0.00001 -0.00023 -0.00024 1.90473 A4 1.91538 0.00006 0.00000 0.00033 0.00033 1.91571 A5 1.90736 -0.00003 0.00009 -0.00043 -0.00034 1.90702 A6 1.90072 -0.00009 -0.00015 -0.00009 -0.00024 1.90048 A7 1.93001 0.00001 0.00001 0.00015 0.00016 1.93017 A8 1.91444 0.00001 0.00000 0.00042 0.00042 1.91486 A9 1.90359 -0.00001 -0.00002 -0.00021 -0.00023 1.90336 A10 1.91808 -0.00004 0.00010 0.00001 0.00011 1.91820 A11 1.89682 0.00000 -0.00004 -0.00021 -0.00024 1.89657 A12 1.90051 0.00003 -0.00006 -0.00017 -0.00023 1.90028 A13 1.92702 -0.00001 0.00009 -0.00011 -0.00002 1.92700 A14 1.83156 -0.00001 -0.00023 0.00057 0.00034 1.83191 A15 1.91718 0.00005 0.00047 -0.00031 0.00015 1.91733 A16 1.84947 -0.00013 -0.00013 0.00000 -0.00014 1.84933 A17 2.00088 0.00007 -0.00011 -0.00015 -0.00027 2.00061 A18 1.92923 0.00001 -0.00012 0.00009 -0.00003 1.92920 A19 1.93162 0.00011 -0.00011 0.00083 0.00072 1.93234 A20 1.91996 0.00007 -0.00005 0.00044 0.00040 1.92036 A21 1.89814 -0.00014 -0.00003 -0.00066 -0.00069 1.89745 A22 1.92120 -0.00002 0.00008 -0.00002 0.00006 1.92126 A23 1.89327 0.00000 0.00012 -0.00030 -0.00018 1.89309 A24 1.89900 -0.00002 -0.00001 -0.00034 -0.00035 1.89865 A25 1.92271 0.00002 0.00007 -0.00051 -0.00044 1.92227 A26 1.89205 -0.00002 -0.00014 0.00026 0.00011 1.89216 A27 1.92289 -0.00003 0.00015 -0.00060 -0.00045 1.92243 A28 1.91580 -0.00003 -0.00019 0.00065 0.00046 1.91625 A29 1.91330 -0.00001 0.00020 -0.00052 -0.00032 1.91298 A30 1.89680 0.00007 -0.00009 0.00075 0.00066 1.89746 A31 1.94427 0.00015 -0.00012 0.00029 0.00017 1.94444 D1 -3.10697 -0.00001 -0.00039 -0.00275 -0.00313 -3.11010 D2 -1.01038 -0.00004 -0.00066 -0.00210 -0.00277 -1.01315 D3 1.06318 0.00002 -0.00077 -0.00138 -0.00216 1.06102 D4 -1.00514 0.00000 -0.00030 -0.00293 -0.00322 -1.00837 D5 1.09144 -0.00004 -0.00057 -0.00228 -0.00285 1.08859 D6 -3.11818 0.00002 -0.00068 -0.00156 -0.00225 -3.12043 D7 1.08706 -0.00001 -0.00033 -0.00284 -0.00317 1.08389 D8 -3.09954 -0.00004 -0.00061 -0.00219 -0.00280 -3.10234 D9 -1.02598 0.00002 -0.00072 -0.00147 -0.00219 -1.02818 D10 1.03423 0.00000 0.00046 -0.00403 -0.00357 1.03066 D11 -1.04796 0.00003 0.00071 -0.00443 -0.00373 -1.05169 D12 -3.13019 -0.00003 0.00082 -0.00544 -0.00462 -3.13481 D13 3.13961 0.00001 0.00044 -0.00410 -0.00366 3.13594 D14 1.05742 0.00004 0.00069 -0.00450 -0.00382 1.05360 D15 -1.02482 -0.00003 0.00079 -0.00550 -0.00471 -1.02953 D16 -1.05446 -0.00002 0.00051 -0.00431 -0.00380 -1.05827 D17 -3.13665 0.00000 0.00075 -0.00471 -0.00396 -3.14061 D18 1.06430 -0.00006 0.00086 -0.00571 -0.00485 1.05945 D19 1.04655 -0.00001 0.00421 0.00186 0.00607 1.05263 D20 -3.13574 -0.00001 0.00410 0.00178 0.00588 -3.12986 D21 -1.04341 0.00000 0.00417 0.00200 0.00617 -1.03725 D22 -0.99299 0.00006 0.00427 0.00173 0.00600 -0.98699 D23 1.10790 0.00006 0.00416 0.00165 0.00581 1.11371 D24 -3.08296 0.00007 0.00423 0.00186 0.00609 -3.07687 D25 3.11253 0.00005 0.00457 0.00186 0.00644 3.11897 D26 -1.06976 0.00005 0.00446 0.00178 0.00624 -1.06352 D27 1.02256 0.00006 0.00453 0.00200 0.00653 1.02909 D28 -2.46019 -0.00002 0.00117 0.00413 0.00530 -2.45489 D29 -0.27865 0.00007 0.00158 0.00362 0.00520 -0.27345 D30 1.81001 -0.00004 0.00124 0.00357 0.00481 1.81482 D31 1.12853 -0.00002 -0.00074 -0.00125 -0.00199 1.12654 D32 -0.99013 -0.00002 -0.00105 0.00010 -0.00095 -0.99107 D33 -3.08400 -0.00002 -0.00088 -0.00083 -0.00172 -3.08572 D34 -3.05267 0.00002 -0.00082 -0.00080 -0.00162 -3.05429 D35 1.11186 0.00002 -0.00113 0.00055 -0.00058 1.11128 D36 -0.98202 0.00003 -0.00096 -0.00039 -0.00135 -0.98337 D37 -0.96275 -0.00001 -0.00066 -0.00120 -0.00186 -0.96460 D38 -3.08140 -0.00001 -0.00097 0.00015 -0.00082 -3.08222 D39 1.10791 -0.00001 -0.00080 -0.00078 -0.00159 1.10632 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.012837 0.001800 NO RMS Displacement 0.003503 0.001200 NO Predicted change in Energy=-3.621217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736709 0.245317 1.237275 2 1 0 -1.163380 1.249086 1.231596 3 1 0 -1.093850 -0.308645 2.106379 4 1 0 0.351366 0.308981 1.262339 5 6 0 -0.612948 -1.878376 -0.010214 6 1 0 -0.992518 -2.403048 0.868107 7 1 0 -0.933045 -2.378381 -0.922993 8 1 0 0.475637 -1.837043 0.028098 9 6 0 -2.706106 -0.508557 -0.068314 10 1 0 -3.011041 0.540642 -0.081191 11 1 0 -3.028283 -0.988090 0.860657 12 6 0 -0.643511 0.260068 -1.231000 13 1 0 0.446298 0.234529 -1.223486 14 1 0 -1.034122 -0.231903 -2.120197 15 1 0 -0.993194 1.292154 -1.190016 16 7 0 -1.153482 -0.474434 -0.015349 17 8 0 -3.135631 -1.133437 -1.214032 18 1 0 -3.449884 -2.029138 -1.030851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090703 0.000000 3 H 1.090764 1.787905 0.000000 4 H 1.090224 1.783031 1.783960 0.000000 5 C 2.466093 3.409704 2.678672 2.708103 0.000000 6 H 2.686179 3.674153 2.435181 3.052301 1.091238 7 H 3.404277 4.225379 3.672433 3.694225 1.088868 8 H 2.695944 3.695805 3.019692 2.478752 1.090043 9 C 2.480204 2.675646 2.714521 3.433240 2.502216 10 H 2.645403 2.374690 3.030243 3.628294 3.406983 11 H 2.629534 2.936054 2.399062 3.642220 2.717511 12 C 2.470078 2.704219 3.415310 2.684942 2.462559 13 H 2.730378 3.106094 3.708786 2.488751 2.656765 14 H 3.404234 3.666681 4.227694 3.695088 2.709297 15 H 2.655823 2.427968 3.665912 2.964544 3.404230 16 N 1.503598 2.127320 2.129030 2.123862 1.504412 17 O 3.696579 3.943005 3.984254 4.513549 2.892756 18 H 4.204623 4.592768 4.284064 5.017471 3.018714 6 7 8 9 10 6 H 0.000000 7 H 1.792257 0.000000 8 H 1.783663 1.783818 0.000000 9 C 2.720728 2.714860 3.449298 0.000000 10 H 3.693361 3.680680 4.221641 1.092690 0.000000 11 H 2.479214 3.082911 3.700179 1.093954 1.795661 12 C 3.408848 2.672099 2.689925 2.489362 2.646881 13 H 3.660842 2.969879 2.420482 3.438640 3.654003 14 H 3.693990 2.459854 3.077501 2.661258 2.943227 15 H 4.229703 3.680727 3.665125 2.726691 2.421977 16 N 2.127429 2.120714 2.124292 1.553902 2.117839 17 O 3.246559 2.546758 3.883195 1.373913 2.025190 18 H 3.128018 2.543243 4.070379 1.947267 2.774565 11 12 13 14 15 11 H 0.000000 12 C 3.408821 0.000000 13 H 4.232158 1.090134 0.000000 14 H 3.665240 1.088707 1.792565 0.000000 15 H 3.680538 1.090486 1.786569 1.785962 0.000000 16 N 2.132160 1.509097 2.126387 2.122134 2.127527 17 O 2.082542 2.855312 3.834271 2.459724 3.236373 18 H 2.199847 3.627155 4.510158 3.201974 4.134204 16 17 18 16 N 0.000000 17 O 2.408327 0.000000 18 H 2.953271 0.966742 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 1.570778 -0.573857 -0.740034 2 1 0 1.536315 -1.661331 -0.663581 3 1 0 1.520966 -0.270110 -1.786468 4 1 0 2.493106 -0.203324 -0.292146 5 6 0 0.401390 1.508655 -0.125796 6 1 0 0.346916 1.776050 -1.182363 7 1 0 -0.457028 1.904990 0.414269 8 1 0 1.323440 1.898889 0.305174 9 6 0 -0.905897 -0.569740 -0.607831 10 1 0 -0.829862 -1.650118 -0.463002 11 1 0 -0.874817 -0.324579 -1.673508 12 6 0 0.465992 -0.374104 1.460155 13 1 0 1.353108 0.080042 1.901935 14 1 0 -0.436245 -0.014716 1.952182 15 1 0 0.525882 -1.460370 1.534979 16 7 0 0.400546 0.009694 0.002146 17 8 0 -2.005214 -0.085736 0.059160 18 1 0 -2.457475 0.596884 -0.454727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526763 2.6792955 2.6725227 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8723562813 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006044 -0.000673 -0.000874 Ang= -0.70 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706412 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -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 0.000003871 0.000051509 0.000055319 2 1 -0.000007680 -0.000006692 0.000002029 3 1 0.000002565 0.000003971 0.000024618 4 1 -0.000018080 -0.000021833 -0.000023200 5 6 -0.000072184 0.000115997 0.000089628 6 1 0.000001903 -0.000019215 -0.000004856 7 1 0.000023476 -0.000035636 -0.000064504 8 1 0.000002360 -0.000036169 -0.000016101 9 6 0.000356903 -0.000216394 -0.000336027 10 1 -0.000048025 0.000068616 0.000076482 11 1 -0.000022035 0.000046509 0.000131851 12 6 0.000128130 -0.000068239 0.000010501 13 1 -0.000040882 0.000022743 0.000009858 14 1 -0.000037464 0.000030699 -0.000030065 15 1 -0.000021626 0.000022812 -0.000040309 16 7 -0.000348870 -0.000062343 -0.000055285 17 8 0.000099511 0.000138587 0.000207214 18 1 -0.000001873 -0.000034919 -0.000037154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356903 RMS 0.000104979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385781 RMS 0.000056255 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.45D-06 DEPred=-3.62D-06 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 2.4000D+00 7.7914D-02 Trust test= 9.53D-01 RLast= 2.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00232 0.00276 0.00423 0.00522 Eigenvalues --- 0.04569 0.04852 0.04941 0.05653 0.05765 Eigenvalues --- 0.05812 0.05854 0.05856 0.05882 0.05940 Eigenvalues --- 0.06549 0.09836 0.13632 0.14465 0.14548 Eigenvalues --- 0.15819 0.15960 0.15991 0.16000 0.16000 Eigenvalues --- 0.16012 0.16067 0.16105 0.16276 0.17139 Eigenvalues --- 0.19403 0.26233 0.28651 0.28913 0.31066 Eigenvalues --- 0.36653 0.37208 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37248 0.37306 0.37376 Eigenvalues --- 0.37546 0.42591 0.55839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.65739756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18334 -0.11113 -0.12308 0.03156 0.01931 Iteration 1 RMS(Cart)= 0.00129395 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06113 0.00000 0.00007 -0.00007 0.00001 2.06114 R2 2.06125 0.00002 0.00008 -0.00002 0.00007 2.06131 R3 2.06022 -0.00002 0.00008 -0.00012 -0.00004 2.06018 R4 2.84139 0.00006 0.00010 0.00021 0.00032 2.84170 R5 2.06214 0.00000 0.00008 -0.00005 0.00003 2.06217 R6 2.05766 0.00006 0.00015 0.00004 0.00019 2.05786 R7 2.05988 0.00000 0.00006 -0.00007 -0.00001 2.05987 R8 2.84293 -0.00004 0.00000 0.00003 0.00004 2.84296 R9 2.06489 0.00008 0.00010 0.00015 0.00025 2.06513 R10 2.06727 0.00010 0.00021 0.00010 0.00031 2.06758 R11 2.93645 -0.00039 -0.00094 -0.00132 -0.00227 2.93418 R12 2.59632 -0.00022 -0.00008 -0.00005 -0.00013 2.59619 R13 2.06005 -0.00004 0.00009 -0.00019 -0.00010 2.05996 R14 2.05736 0.00002 0.00004 0.00000 0.00005 2.05741 R15 2.06072 0.00003 0.00008 0.00001 0.00009 2.06081 R16 2.85178 0.00005 -0.00009 0.00040 0.00030 2.85208 R17 1.82688 0.00003 0.00013 -0.00008 0.00006 1.82693 A1 1.92139 -0.00001 0.00001 0.00002 0.00003 1.92141 A2 1.91431 0.00002 0.00003 0.00014 0.00017 1.91448 A3 1.90473 0.00000 -0.00004 -0.00003 -0.00006 1.90467 A4 1.91571 0.00000 0.00005 0.00002 0.00007 1.91578 A5 1.90702 0.00004 -0.00011 0.00027 0.00016 1.90718 A6 1.90048 -0.00005 0.00005 -0.00042 -0.00037 1.90011 A7 1.93017 -0.00001 0.00003 -0.00001 0.00002 1.93019 A8 1.91486 -0.00002 0.00005 0.00000 0.00005 1.91490 A9 1.90336 0.00002 0.00003 0.00013 0.00016 1.90351 A10 1.91820 -0.00005 -0.00021 -0.00021 -0.00042 1.91778 A11 1.89657 0.00002 0.00003 0.00000 0.00003 1.89660 A12 1.90028 0.00004 0.00007 0.00010 0.00017 1.90045 A13 1.92700 -0.00006 -0.00013 -0.00083 -0.00096 1.92604 A14 1.83191 0.00004 0.00019 0.00021 0.00040 1.83230 A15 1.91733 0.00002 -0.00046 0.00051 0.00005 1.91738 A16 1.84933 -0.00001 -0.00001 0.00011 0.00010 1.84942 A17 2.00061 0.00007 0.00007 0.00034 0.00041 2.00102 A18 1.92920 -0.00006 0.00039 -0.00037 0.00001 1.92922 A19 1.93234 0.00001 0.00024 0.00012 0.00036 1.93271 A20 1.92036 -0.00001 0.00009 -0.00009 -0.00001 1.92035 A21 1.89745 0.00000 -0.00008 0.00009 0.00001 1.89746 A22 1.92126 -0.00005 -0.00012 -0.00038 -0.00050 1.92075 A23 1.89309 0.00002 -0.00009 0.00019 0.00011 1.89320 A24 1.89865 0.00003 -0.00004 0.00007 0.00003 1.89868 A25 1.92227 0.00002 -0.00016 0.00004 -0.00012 1.92215 A26 1.89216 -0.00001 0.00006 -0.00009 -0.00004 1.89213 A27 1.92243 0.00000 -0.00019 0.00010 -0.00009 1.92235 A28 1.91625 -0.00002 0.00021 -0.00030 -0.00009 1.91616 A29 1.91298 0.00000 -0.00016 0.00007 -0.00009 1.91289 A30 1.89746 0.00002 0.00026 0.00017 0.00043 1.89789 A31 1.94444 0.00007 0.00024 0.00016 0.00040 1.94484 D1 -3.11010 0.00001 -0.00064 0.00024 -0.00040 -3.11050 D2 -1.01315 -0.00002 -0.00045 -0.00015 -0.00060 -1.01375 D3 1.06102 0.00000 -0.00021 0.00006 -0.00015 1.06087 D4 -1.00837 0.00001 -0.00072 0.00041 -0.00031 -1.00867 D5 1.08859 -0.00001 -0.00053 0.00002 -0.00051 1.08808 D6 -3.12043 0.00001 -0.00028 0.00022 -0.00006 -3.12049 D7 1.08389 0.00001 -0.00068 0.00033 -0.00035 1.08354 D8 -3.10234 -0.00001 -0.00049 -0.00006 -0.00055 -3.10289 D9 -1.02818 0.00001 -0.00025 0.00015 -0.00010 -1.02827 D10 1.03066 0.00000 -0.00044 0.00291 0.00246 1.03312 D11 -1.05169 0.00002 -0.00054 0.00318 0.00264 -1.04905 D12 -3.13481 0.00000 -0.00089 0.00311 0.00222 -3.13260 D13 3.13594 0.00001 -0.00038 0.00298 0.00260 3.13854 D14 1.05360 0.00002 -0.00047 0.00325 0.00278 1.05638 D15 -1.02953 0.00001 -0.00082 0.00317 0.00235 -1.02717 D16 -1.05827 -0.00001 -0.00057 0.00278 0.00221 -1.05606 D17 -3.14061 0.00000 -0.00066 0.00305 0.00238 -3.13823 D18 1.05945 -0.00001 -0.00101 0.00298 0.00196 1.06141 D19 1.05263 -0.00003 -0.00069 -0.00096 -0.00164 1.05098 D20 -3.12986 -0.00003 -0.00073 -0.00114 -0.00187 -3.13172 D21 -1.03725 -0.00003 -0.00065 -0.00112 -0.00177 -1.03901 D22 -0.98699 0.00003 -0.00062 -0.00016 -0.00078 -0.98778 D23 1.11371 0.00003 -0.00066 -0.00034 -0.00101 1.11270 D24 -3.07687 0.00003 -0.00058 -0.00033 -0.00091 -3.07777 D25 3.11897 -0.00002 -0.00093 -0.00042 -0.00136 3.11761 D26 -1.06352 -0.00001 -0.00098 -0.00060 -0.00158 -1.06510 D27 1.02909 -0.00002 -0.00089 -0.00059 -0.00148 1.02761 D28 -2.45489 0.00000 -0.00151 0.00184 0.00033 -2.45456 D29 -0.27345 -0.00001 -0.00200 0.00140 -0.00060 -0.27406 D30 1.81482 -0.00002 -0.00168 0.00150 -0.00019 1.81463 D31 1.12654 0.00000 -0.00009 -0.00198 -0.00208 1.12447 D32 -0.99107 -0.00002 0.00034 -0.00215 -0.00181 -0.99288 D33 -3.08572 0.00000 0.00003 -0.00194 -0.00191 -3.08763 D34 -3.05429 0.00002 0.00010 -0.00167 -0.00157 -3.05586 D35 1.11128 0.00000 0.00053 -0.00183 -0.00130 1.10998 D36 -0.98337 0.00002 0.00022 -0.00162 -0.00140 -0.98476 D37 -0.96460 -0.00001 -0.00013 -0.00197 -0.00209 -0.96670 D38 -3.08222 -0.00002 0.00031 -0.00213 -0.00183 -3.08405 D39 1.10632 -0.00001 -0.00001 -0.00192 -0.00193 1.10439 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004476 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-7.528650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736648 0.245538 1.237103 2 1 0 -1.162946 1.249468 1.231121 3 1 0 -1.093780 -0.307977 2.106540 4 1 0 0.351450 0.308619 1.261657 5 6 0 -0.613373 -1.878450 -0.010025 6 1 0 -0.994657 -2.403799 0.867164 7 1 0 -0.931508 -2.377924 -0.923902 8 1 0 0.475145 -1.837336 0.030270 9 6 0 -2.705337 -0.508712 -0.067669 10 1 0 -3.010873 0.540468 -0.078822 11 1 0 -3.027199 -0.988956 0.861236 12 6 0 -0.643820 0.259749 -1.231380 13 1 0 0.445965 0.235744 -1.222895 14 1 0 -1.033335 -0.233162 -2.120568 15 1 0 -0.994993 1.291428 -1.191640 16 7 0 -1.153892 -0.474484 -0.015408 17 8 0 -3.135302 -1.132196 -1.213898 18 1 0 -3.449299 -2.028294 -1.032074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090706 0.000000 3 H 1.090800 1.787953 0.000000 4 H 1.090202 1.783122 1.784015 0.000000 5 C 2.466141 3.409742 2.678997 2.707642 0.000000 6 H 2.687455 3.675207 2.436873 3.053660 1.091252 7 H 3.404478 4.225596 3.673499 3.693259 1.088970 8 H 2.695042 3.695097 3.018503 2.477243 1.090039 9 C 2.479327 2.675261 2.713779 3.432067 2.501164 10 H 2.644001 2.373492 3.028351 3.627100 3.406450 11 H 2.629045 2.936460 2.398462 3.641333 2.716037 12 C 2.470269 2.704247 3.415625 2.684806 2.462627 13 H 2.729516 3.104581 3.708313 2.487416 2.657643 14 H 3.404575 3.667262 4.228203 3.694672 2.708826 15 H 2.656957 2.428939 3.666858 2.966056 3.404405 16 N 1.503765 2.127422 2.129320 2.123723 1.504431 17 O 3.695822 3.942160 3.984025 4.512400 2.892462 18 H 4.204516 4.592732 4.284724 5.016777 3.018197 6 7 8 9 10 6 H 0.000000 7 H 1.792366 0.000000 8 H 1.783702 1.783635 0.000000 9 C 2.718767 2.715429 3.448231 0.000000 10 H 3.691710 3.681702 4.221157 1.092820 0.000000 11 H 2.476498 3.083484 3.698198 1.094118 1.795304 12 C 3.409027 2.671071 2.691023 2.488898 2.647666 13 H 3.662094 2.969527 2.422588 3.437946 3.653969 14 H 3.693197 2.458126 3.078148 2.661938 2.945825 15 H 4.230057 3.679654 3.666542 2.725637 2.421998 16 N 2.127569 2.120825 2.124432 1.552703 2.117198 17 O 3.245020 2.548067 3.883362 1.373842 2.025262 18 H 3.126240 2.544251 4.070172 1.947482 2.774788 11 12 13 14 15 11 H 0.000000 12 C 3.408637 0.000000 13 H 4.231592 1.090083 0.000000 14 H 3.665771 1.088732 1.792769 0.000000 15 H 3.680260 1.090534 1.786563 1.785707 0.000000 16 N 2.131307 1.509258 2.126497 2.122373 2.127725 17 O 2.082879 2.853997 3.833643 2.459386 3.233476 18 H 2.200686 3.625682 4.509475 3.200656 4.131541 16 17 18 16 N 0.000000 17 O 2.407270 0.000000 18 H 2.952428 0.966771 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 1.570969 -0.567394 -0.744345 2 1 0 1.536571 -1.655490 -0.677235 3 1 0 1.521895 -0.254663 -1.788201 4 1 0 2.492756 -0.200432 -0.292475 5 6 0 0.401254 1.509693 -0.112423 6 1 0 0.345049 1.786615 -1.166455 7 1 0 -0.456083 1.901597 0.432776 8 1 0 1.324011 1.895979 0.320577 9 6 0 -0.904903 -0.563622 -0.613557 10 1 0 -0.828707 -1.645595 -0.480193 11 1 0 -0.873390 -0.308103 -1.676952 12 6 0 0.464795 -0.386964 1.457030 13 1 0 1.352725 0.061609 1.902726 14 1 0 -0.436988 -0.030630 1.952158 15 1 0 0.522594 -1.473998 1.522459 16 7 0 0.400101 0.009640 0.002253 17 8 0 -2.004586 -0.086941 0.057945 18 1 0 -2.457147 0.600879 -0.448749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526927 2.6803580 2.6738158 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9032970547 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004477 0.000208 -0.000012 Ang= -0.51 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707100 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -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 0.000024131 0.000032832 0.000012817 2 1 0.000000220 -0.000011315 0.000001748 3 1 0.000004608 0.000000175 -0.000008340 4 1 -0.000013944 -0.000002753 0.000004023 5 6 -0.000029031 0.000041237 -0.000009652 6 1 0.000010695 0.000003622 -0.000004856 7 1 0.000005354 -0.000010026 0.000007361 8 1 0.000004707 -0.000011197 -0.000003514 9 6 0.000023949 -0.000088775 -0.000160924 10 1 -0.000032710 0.000009864 0.000026087 11 1 -0.000023434 0.000027429 0.000020493 12 6 0.000043485 -0.000016667 0.000013849 13 1 -0.000015675 -0.000002665 0.000002610 14 1 -0.000011349 0.000013808 0.000005984 15 1 -0.000002889 0.000001077 -0.000001522 16 7 -0.000010884 -0.000036672 -0.000003042 17 8 0.000016562 0.000041898 0.000108415 18 1 0.000006205 0.000008127 -0.000011535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160924 RMS 0.000033829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111108 RMS 0.000015282 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -6.88D-07 DEPred=-7.53D-07 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.05D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00233 0.00302 0.00452 0.00517 Eigenvalues --- 0.04430 0.04887 0.04931 0.05519 0.05738 Eigenvalues --- 0.05772 0.05821 0.05858 0.05894 0.05939 Eigenvalues --- 0.06230 0.09416 0.13592 0.14473 0.14536 Eigenvalues --- 0.15644 0.15950 0.15999 0.16000 0.16003 Eigenvalues --- 0.16011 0.16044 0.16114 0.16330 0.17150 Eigenvalues --- 0.20565 0.27085 0.28684 0.28845 0.30944 Eigenvalues --- 0.35646 0.37213 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37245 0.37261 0.37302 0.37379 Eigenvalues --- 0.37772 0.41023 0.56093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.67726535D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93586 0.09999 -0.04907 -0.01835 0.03158 Iteration 1 RMS(Cart)= 0.00054987 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06114 -0.00001 0.00001 -0.00002 -0.00001 2.06112 R2 2.06131 -0.00001 0.00002 -0.00002 0.00000 2.06131 R3 2.06018 -0.00001 0.00001 -0.00004 -0.00003 2.06016 R4 2.84170 0.00002 -0.00006 0.00012 0.00007 2.84177 R5 2.06217 -0.00001 0.00002 -0.00002 -0.00001 2.06216 R6 2.05786 0.00000 0.00004 -0.00001 0.00002 2.05788 R7 2.05987 0.00000 0.00002 0.00001 0.00003 2.05990 R8 2.84296 -0.00003 -0.00009 -0.00004 -0.00013 2.84283 R9 2.06513 0.00002 0.00002 0.00005 0.00007 2.06520 R10 2.06758 0.00001 0.00005 0.00003 0.00008 2.06766 R11 2.93418 0.00001 0.00008 -0.00008 0.00000 2.93418 R12 2.59619 -0.00011 -0.00015 -0.00021 -0.00036 2.59582 R13 2.05996 -0.00002 0.00001 -0.00005 -0.00004 2.05992 R14 2.05741 -0.00001 0.00002 -0.00002 0.00000 2.05741 R15 2.06081 0.00000 0.00002 0.00001 0.00003 2.06084 R16 2.85208 -0.00001 -0.00012 0.00007 -0.00005 2.85203 R17 1.82693 -0.00001 0.00002 -0.00003 -0.00001 1.82692 A1 1.92141 0.00000 0.00001 -0.00001 0.00000 1.92142 A2 1.91448 0.00000 0.00002 0.00004 0.00005 1.91453 A3 1.90467 0.00000 -0.00002 0.00001 0.00000 1.90467 A4 1.91578 0.00000 0.00001 -0.00003 -0.00002 1.91576 A5 1.90718 -0.00001 -0.00002 -0.00001 -0.00003 1.90715 A6 1.90011 0.00001 0.00000 0.00000 0.00000 1.90011 A7 1.93019 -0.00001 0.00000 -0.00002 -0.00002 1.93017 A8 1.91490 -0.00001 -0.00003 -0.00005 -0.00008 1.91482 A9 1.90351 0.00000 0.00002 0.00000 0.00002 1.90353 A10 1.91778 -0.00001 -0.00007 -0.00007 -0.00015 1.91763 A11 1.89660 0.00002 0.00005 0.00009 0.00014 1.89674 A12 1.90045 0.00001 0.00004 0.00005 0.00009 1.90054 A13 1.92604 -0.00003 0.00000 -0.00045 -0.00044 1.92560 A14 1.83230 0.00002 -0.00010 0.00025 0.00015 1.83246 A15 1.91738 -0.00001 0.00003 -0.00011 -0.00008 1.91730 A16 1.84942 0.00001 -0.00019 0.00022 0.00003 1.84946 A17 2.00102 0.00000 0.00018 -0.00006 0.00012 2.00115 A18 1.92922 0.00001 0.00005 0.00018 0.00023 1.92944 A19 1.93271 0.00001 0.00006 0.00005 0.00011 1.93282 A20 1.92035 0.00000 0.00002 0.00000 0.00002 1.92037 A21 1.89746 0.00000 -0.00002 0.00005 0.00003 1.89749 A22 1.92075 -0.00001 -0.00003 -0.00012 -0.00014 1.92061 A23 1.89320 0.00000 -0.00002 0.00003 0.00001 1.89321 A24 1.89868 0.00000 -0.00001 -0.00002 -0.00002 1.89866 A25 1.92215 0.00001 0.00004 -0.00002 0.00001 1.92216 A26 1.89213 0.00001 0.00001 0.00005 0.00006 1.89219 A27 1.92235 -0.00001 0.00001 -0.00010 -0.00010 1.92225 A28 1.91616 -0.00001 -0.00003 0.00002 -0.00002 1.91615 A29 1.91289 0.00000 -0.00001 -0.00002 -0.00003 1.91286 A30 1.89789 0.00001 -0.00002 0.00009 0.00007 1.89797 A31 1.94484 0.00002 0.00012 0.00004 0.00016 1.94500 D1 -3.11050 0.00000 0.00023 0.00022 0.00045 -3.11005 D2 -1.01375 0.00000 0.00022 0.00026 0.00048 -1.01327 D3 1.06087 0.00001 0.00021 0.00033 0.00055 1.06142 D4 -1.00867 0.00000 0.00023 0.00021 0.00044 -1.00823 D5 1.08808 0.00000 0.00021 0.00025 0.00047 1.08854 D6 -3.12049 0.00000 0.00021 0.00033 0.00053 -3.11995 D7 1.08354 0.00000 0.00023 0.00017 0.00039 1.08394 D8 -3.10289 0.00000 0.00021 0.00021 0.00042 -3.10248 D9 -1.02827 0.00000 0.00021 0.00028 0.00049 -1.02779 D10 1.03312 0.00000 -0.00047 -0.00029 -0.00076 1.03236 D11 -1.04905 -0.00001 -0.00048 -0.00035 -0.00083 -1.04988 D12 -3.13260 -0.00001 -0.00044 -0.00045 -0.00089 -3.13349 D13 3.13854 0.00000 -0.00042 -0.00026 -0.00068 3.13786 D14 1.05638 0.00000 -0.00044 -0.00031 -0.00075 1.05562 D15 -1.02717 -0.00001 -0.00039 -0.00042 -0.00081 -1.02799 D16 -1.05606 0.00000 -0.00046 -0.00026 -0.00072 -1.05678 D17 -3.13823 0.00000 -0.00048 -0.00032 -0.00079 -3.13902 D18 1.06141 -0.00001 -0.00043 -0.00042 -0.00086 1.06055 D19 1.05098 -0.00001 0.00003 0.00005 0.00008 1.05106 D20 -3.13172 -0.00001 0.00006 0.00006 0.00012 -3.13160 D21 -1.03901 -0.00001 0.00002 0.00010 0.00012 -1.03889 D22 -0.98778 0.00001 0.00016 0.00034 0.00050 -0.98728 D23 1.11270 0.00001 0.00019 0.00035 0.00054 1.11324 D24 -3.07777 0.00001 0.00015 0.00039 0.00054 -3.07724 D25 3.11761 0.00000 0.00003 0.00016 0.00019 3.11780 D26 -1.06510 0.00000 0.00006 0.00017 0.00023 -1.06487 D27 1.02761 0.00000 0.00002 0.00020 0.00023 1.02784 D28 -2.45456 0.00002 -0.00116 0.00041 -0.00075 -2.45531 D29 -0.27406 -0.00002 -0.00099 -0.00031 -0.00131 -0.27537 D30 1.81463 -0.00001 -0.00108 0.00007 -0.00102 1.81362 D31 1.12447 0.00000 0.00047 0.00062 0.00109 1.12555 D32 -0.99288 0.00000 0.00042 0.00073 0.00115 -0.99173 D33 -3.08763 0.00001 0.00048 0.00067 0.00114 -3.08648 D34 -3.05586 0.00001 0.00051 0.00073 0.00124 -3.05462 D35 1.10998 0.00001 0.00046 0.00084 0.00130 1.11128 D36 -0.98476 0.00001 0.00052 0.00078 0.00130 -0.98347 D37 -0.96670 0.00000 0.00046 0.00060 0.00106 -0.96564 D38 -3.08405 0.00000 0.00041 0.00071 0.00112 -3.08293 D39 1.10439 0.00000 0.00047 0.00065 0.00111 1.10551 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002103 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-9.388951D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736784 0.245570 1.237120 2 1 0 -1.163479 1.249323 1.231317 3 1 0 -1.093589 -0.308201 2.106526 4 1 0 0.351281 0.309023 1.261545 5 6 0 -0.613430 -1.878385 -0.010029 6 1 0 -0.994131 -2.403517 0.867537 7 1 0 -0.932014 -2.378217 -0.923568 8 1 0 0.475130 -1.837343 0.029587 9 6 0 -2.705378 -0.508759 -0.067903 10 1 0 -3.011107 0.540402 -0.079203 11 1 0 -3.027410 -0.988544 0.861229 12 6 0 -0.643640 0.259759 -1.231278 13 1 0 0.446106 0.234754 -1.223228 14 1 0 -1.034063 -0.232322 -2.120528 15 1 0 -0.993881 1.291748 -1.190975 16 7 0 -1.153941 -0.474488 -0.015443 17 8 0 -3.135411 -1.132352 -1.213818 18 1 0 -3.448662 -2.028725 -1.032082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090699 0.000000 3 H 1.090798 1.787948 0.000000 4 H 1.090188 1.783137 1.783987 0.000000 5 C 2.466126 3.409699 2.678774 2.707825 0.000000 6 H 2.687095 3.674814 2.436254 3.053400 1.091247 7 H 3.404547 4.225654 3.673220 3.693619 1.088982 8 H 2.695440 3.695498 3.018746 2.477891 1.090053 9 C 2.479407 2.675122 2.714081 3.432108 2.501094 10 H 2.644272 2.373554 3.028930 3.627229 3.406489 11 H 2.628935 2.935856 2.398603 3.641358 2.716285 12 C 2.470195 2.704412 3.415548 2.684485 2.462523 13 H 2.729955 3.105625 3.708466 2.487690 2.657033 14 H 3.404490 3.666999 4.228154 3.694679 2.709366 15 H 2.656357 2.428592 3.666510 2.964804 3.404279 16 N 1.503801 2.127446 2.129330 2.123743 1.504363 17 O 3.695832 3.942027 3.984087 4.512428 2.892415 18 H 4.204280 4.592454 4.284557 5.016508 3.017572 6 7 8 9 10 6 H 0.000000 7 H 1.792361 0.000000 8 H 1.783659 1.783565 0.000000 9 C 2.719104 2.715116 3.448227 0.000000 10 H 3.692041 3.681564 4.221297 1.092857 0.000000 11 H 2.477178 3.083403 3.698631 1.094160 1.795092 12 C 3.408945 2.671472 2.690588 2.488940 2.647817 13 H 3.661428 2.969281 2.421565 3.437941 3.654385 14 H 3.693808 2.459266 3.078433 2.661387 2.944964 15 H 4.229948 3.680214 3.665921 2.726232 2.422758 16 N 2.127521 2.120879 2.124447 1.552702 2.117341 17 O 3.245456 2.547819 3.883178 1.373651 2.025070 18 H 3.126299 2.543116 4.069387 1.947410 2.774860 11 12 13 14 15 11 H 0.000000 12 C 3.408696 0.000000 13 H 4.231635 1.090062 0.000000 14 H 3.665540 1.088733 1.792821 0.000000 15 H 3.680559 1.090548 1.786572 1.785630 0.000000 16 N 2.131360 1.509232 2.126480 2.122357 2.127695 17 O 2.082827 2.854331 3.833580 2.459236 3.234646 18 H 2.200922 3.625602 4.508779 3.200323 4.132401 16 17 18 16 N 0.000000 17 O 2.407304 0.000000 18 H 2.952109 0.966767 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 1.570877 -0.570853 -0.741874 2 1 0 1.536271 -1.658632 -0.670023 3 1 0 1.521857 -0.262661 -1.787080 4 1 0 2.492708 -0.202053 -0.291626 5 6 0 0.401133 1.509092 -0.119535 6 1 0 0.345537 1.781067 -1.174883 7 1 0 -0.456500 1.903615 0.423327 8 1 0 1.323586 1.897601 0.312154 9 6 0 -0.905050 -0.566523 -0.610634 10 1 0 -0.828997 -1.647901 -0.472160 11 1 0 -0.873539 -0.316496 -1.675378 12 6 0 0.465187 -0.380040 1.458785 13 1 0 1.352567 0.071615 1.902408 14 1 0 -0.437086 -0.022566 1.952196 15 1 0 0.524204 -1.466706 1.529283 16 7 0 0.400071 0.009662 0.002189 17 8 0 -2.004646 -0.086725 0.058395 18 1 0 -2.456823 0.599228 -0.451156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528499 2.6803311 2.6737493 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9058790256 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002352 -0.000053 -0.000026 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707235 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -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 0.000007421 0.000008061 0.000010525 2 1 0.000001541 -0.000007390 -0.000000993 3 1 0.000001767 0.000002496 -0.000006886 4 1 -0.000004985 -0.000000564 0.000001473 5 6 -0.000003158 -0.000001982 -0.000001831 6 1 0.000001005 -0.000000464 -0.000005321 7 1 0.000001940 0.000005742 0.000006379 8 1 -0.000003575 -0.000002769 0.000002927 9 6 -0.000018004 0.000002457 -0.000011749 10 1 0.000003956 0.000001911 0.000010150 11 1 0.000000730 0.000006608 -0.000000895 12 6 -0.000000120 0.000012829 -0.000003566 13 1 -0.000006894 -0.000001713 -0.000001200 14 1 0.000003235 -0.000002427 0.000002734 15 1 0.000002504 -0.000004570 -0.000000155 16 7 0.000011617 -0.000010023 0.000002856 17 8 -0.000001218 -0.000013859 0.000001483 18 1 0.000002239 0.000005655 -0.000005931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018004 RMS 0.000006014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012339 RMS 0.000003500 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.35D-07 DEPred=-9.39D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.99D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00233 0.00348 0.00470 0.00521 Eigenvalues --- 0.04546 0.04849 0.04938 0.05398 0.05696 Eigenvalues --- 0.05774 0.05824 0.05883 0.05889 0.05936 Eigenvalues --- 0.06011 0.09831 0.13713 0.14403 0.14592 Eigenvalues --- 0.15432 0.15980 0.15998 0.16000 0.16012 Eigenvalues --- 0.16034 0.16093 0.16117 0.16319 0.17199 Eigenvalues --- 0.20335 0.27279 0.28419 0.28840 0.31130 Eigenvalues --- 0.36174 0.37214 0.37227 0.37230 0.37231 Eigenvalues --- 0.37233 0.37240 0.37267 0.37306 0.37381 Eigenvalues --- 0.38325 0.40504 0.56047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.56557730D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94072 0.07628 -0.04467 0.01534 0.01233 Iteration 1 RMS(Cart)= 0.00013674 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06112 -0.00001 -0.00001 -0.00001 -0.00002 2.06110 R2 2.06131 -0.00001 -0.00001 -0.00001 -0.00002 2.06129 R3 2.06016 0.00000 -0.00001 -0.00001 -0.00001 2.06014 R4 2.84177 0.00001 -0.00001 0.00002 0.00001 2.84179 R5 2.06216 0.00000 -0.00001 -0.00001 -0.00001 2.06215 R6 2.05788 -0.00001 0.00000 -0.00002 -0.00002 2.05786 R7 2.05990 0.00000 0.00000 0.00000 -0.00001 2.05990 R8 2.84283 0.00000 -0.00001 -0.00001 -0.00002 2.84281 R9 2.06520 0.00000 -0.00001 0.00001 0.00000 2.06520 R10 2.06766 0.00000 -0.00001 0.00000 -0.00001 2.06766 R11 2.93418 0.00001 0.00010 -0.00001 0.00009 2.93427 R12 2.59582 0.00001 -0.00003 0.00002 -0.00001 2.59581 R13 2.05992 -0.00001 -0.00001 -0.00001 -0.00002 2.05990 R14 2.05741 0.00000 0.00000 0.00000 -0.00001 2.05740 R15 2.06084 0.00000 -0.00001 -0.00001 -0.00001 2.06082 R16 2.85203 0.00000 0.00001 -0.00001 0.00000 2.85203 R17 1.82692 -0.00001 0.00000 -0.00001 -0.00001 1.82691 A1 1.92142 0.00000 0.00000 0.00001 0.00000 1.92142 A2 1.91453 0.00000 0.00000 0.00001 0.00001 1.91454 A3 1.90467 0.00000 0.00000 -0.00002 -0.00002 1.90465 A4 1.91576 0.00000 -0.00001 0.00001 0.00000 1.91576 A5 1.90715 0.00000 0.00002 -0.00004 -0.00002 1.90713 A6 1.90011 0.00000 -0.00001 0.00003 0.00002 1.90013 A7 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A8 1.91482 0.00000 -0.00001 -0.00001 -0.00002 1.91480 A9 1.90353 0.00000 0.00001 0.00001 0.00002 1.90356 A10 1.91763 0.00000 -0.00002 0.00001 0.00000 1.91762 A11 1.89674 0.00000 0.00001 -0.00002 -0.00001 1.89673 A12 1.90054 0.00000 0.00001 0.00002 0.00003 1.90056 A13 1.92560 0.00000 0.00000 -0.00006 -0.00006 1.92555 A14 1.83246 0.00000 -0.00003 0.00000 -0.00004 1.83242 A15 1.91730 0.00001 0.00001 0.00007 0.00008 1.91738 A16 1.84946 0.00000 -0.00003 -0.00001 -0.00003 1.84942 A17 2.00115 0.00000 0.00003 0.00000 0.00003 2.00118 A18 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A19 1.93282 0.00000 -0.00002 0.00000 -0.00002 1.93279 A20 1.92037 0.00000 -0.00001 0.00003 0.00001 1.92039 A21 1.89749 0.00000 0.00002 -0.00002 0.00000 1.89749 A22 1.92061 0.00000 -0.00001 0.00003 0.00002 1.92063 A23 1.89321 0.00000 0.00001 -0.00004 -0.00003 1.89318 A24 1.89866 0.00000 0.00001 0.00000 0.00002 1.89867 A25 1.92216 0.00000 0.00002 0.00001 0.00002 1.92218 A26 1.89219 0.00000 -0.00002 0.00004 0.00002 1.89221 A27 1.92225 0.00000 0.00002 -0.00003 0.00000 1.92225 A28 1.91615 0.00000 -0.00003 0.00002 -0.00001 1.91613 A29 1.91286 0.00000 0.00002 0.00000 0.00001 1.91287 A30 1.89797 0.00000 -0.00002 -0.00003 -0.00005 1.89792 A31 1.94500 0.00001 0.00001 0.00004 0.00005 1.94505 D1 -3.11005 0.00000 0.00006 0.00007 0.00012 -3.10992 D2 -1.01327 0.00000 0.00002 0.00012 0.00014 -1.01313 D3 1.06142 0.00000 0.00001 0.00009 0.00009 1.06151 D4 -1.00823 0.00000 0.00006 0.00004 0.00011 -1.00813 D5 1.08854 0.00000 0.00003 0.00009 0.00012 1.08866 D6 -3.11995 0.00000 0.00001 0.00006 0.00008 -3.11988 D7 1.08394 0.00000 0.00006 0.00005 0.00011 1.08404 D8 -3.10248 0.00000 0.00003 0.00009 0.00012 -3.10235 D9 -1.02779 0.00000 0.00001 0.00006 0.00008 -1.02771 D10 1.03236 0.00000 0.00021 0.00014 0.00036 1.03272 D11 -1.04988 0.00000 0.00024 0.00008 0.00032 -1.04955 D12 -3.13349 0.00000 0.00027 0.00011 0.00038 -3.13311 D13 3.13786 0.00000 0.00022 0.00013 0.00035 3.13821 D14 1.05562 0.00000 0.00025 0.00006 0.00031 1.05594 D15 -1.02799 0.00000 0.00027 0.00010 0.00037 -1.02761 D16 -1.05678 0.00000 0.00021 0.00014 0.00035 -1.05643 D17 -3.13902 0.00000 0.00024 0.00008 0.00032 -3.13871 D18 1.06055 0.00000 0.00026 0.00011 0.00037 1.06093 D19 1.05106 0.00000 0.00000 -0.00004 -0.00004 1.05102 D20 -3.13160 0.00000 -0.00001 0.00000 -0.00001 -3.13161 D21 -1.03889 0.00000 -0.00001 -0.00002 -0.00003 -1.03892 D22 -0.98728 0.00000 0.00002 0.00003 0.00005 -0.98723 D23 1.11324 0.00000 0.00001 0.00007 0.00009 1.11333 D24 -3.07724 0.00000 0.00001 0.00006 0.00007 -3.07717 D25 3.11780 0.00000 0.00000 0.00003 0.00003 3.11783 D26 -1.06487 0.00000 -0.00001 0.00008 0.00007 -1.06480 D27 1.02784 0.00000 -0.00001 0.00006 0.00005 1.02789 D28 -2.45531 0.00000 -0.00029 0.00008 -0.00020 -2.45551 D29 -0.27537 0.00000 -0.00025 0.00006 -0.00019 -0.27555 D30 1.81362 0.00000 -0.00026 0.00005 -0.00021 1.81341 D31 1.12555 0.00000 -0.00004 0.00007 0.00003 1.12558 D32 -0.99173 0.00000 -0.00009 0.00008 -0.00001 -0.99174 D33 -3.08648 0.00000 -0.00006 0.00009 0.00003 -3.08645 D34 -3.05462 0.00000 -0.00005 0.00004 -0.00001 -3.05463 D35 1.11128 0.00000 -0.00009 0.00005 -0.00005 1.11124 D36 -0.98347 0.00000 -0.00006 0.00005 -0.00001 -0.98348 D37 -0.96564 0.00000 -0.00004 0.00005 0.00000 -0.96564 D38 -3.08293 0.00000 -0.00009 0.00006 -0.00003 -3.08296 D39 1.10551 0.00000 -0.00006 0.00006 0.00000 1.10551 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-5.059183D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5038 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0912 -DE/DX = 0.0 ! ! R6 R(5,7) 1.089 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5044 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5527 -DE/DX = 0.0 ! ! R12 R(9,17) 1.3737 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6946 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1293 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7647 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.2718 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.8682 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.5906 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.7114 -DE/DX = 0.0 ! ! A9 A(6,5,16) 109.0645 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.872 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.6753 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.8928 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3288 -DE/DX = 0.0 ! ! A14 A(10,9,16) 104.992 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.8533 -DE/DX = 0.0 ! ! A16 A(11,9,16) 105.966 -DE/DX = 0.0 ! ! A17 A(11,9,17) 114.6572 -DE/DX = 0.0 ! ! A18 A(16,9,17) 110.549 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.7421 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0294 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.7181 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0428 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.4728 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.785 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1318 -DE/DX = 0.0 ! ! A26 A(1,16,9) 108.4143 -DE/DX = 0.0 ! ! A27 A(1,16,12) 110.1368 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.7872 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.5986 -DE/DX = 0.0 ! ! A30 A(9,16,12) 108.7454 -DE/DX = 0.0 ! ! A31 A(9,17,18) 111.4403 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -178.1925 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -58.0561 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 60.8148 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -57.7674 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 62.3689 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -178.7602 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 62.1049 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -177.7588 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -58.8879 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.15 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.1535 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -179.5355 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.7863 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 60.4828 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -58.8992 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.5492 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -179.8527 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) 60.7653 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 60.2215 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) -179.4275 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) -59.5243 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -56.567 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 63.784 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) -176.3127 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) 178.6367 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) -61.0123 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) 58.8909 -DE/DX = 0.0 ! ! D28 D(10,9,17,18) -140.6787 -DE/DX = 0.0 ! ! D29 D(11,9,17,18) -15.7773 -DE/DX = 0.0 ! ! D30 D(16,9,17,18) 103.9127 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 64.4893 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -56.8222 -DE/DX = 0.0 ! ! D33 D(13,12,16,9) -176.8425 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -175.0167 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 63.6719 -DE/DX = 0.0 ! ! D36 D(14,12,16,9) -56.3485 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -55.3272 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -176.6387 -DE/DX = 0.0 ! ! D39 D(15,12,16,9) 63.341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736784 0.245570 1.237120 2 1 0 -1.163479 1.249323 1.231317 3 1 0 -1.093589 -0.308201 2.106526 4 1 0 0.351281 0.309023 1.261545 5 6 0 -0.613430 -1.878385 -0.010029 6 1 0 -0.994131 -2.403517 0.867537 7 1 0 -0.932014 -2.378217 -0.923568 8 1 0 0.475130 -1.837343 0.029587 9 6 0 -2.705378 -0.508759 -0.067903 10 1 0 -3.011107 0.540402 -0.079203 11 1 0 -3.027410 -0.988544 0.861229 12 6 0 -0.643640 0.259759 -1.231278 13 1 0 0.446106 0.234754 -1.223228 14 1 0 -1.034063 -0.232322 -2.120528 15 1 0 -0.993881 1.291748 -1.190975 16 7 0 -1.153941 -0.474488 -0.015443 17 8 0 -3.135411 -1.132352 -1.213818 18 1 0 -3.448662 -2.028725 -1.032082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090699 0.000000 3 H 1.090798 1.787948 0.000000 4 H 1.090188 1.783137 1.783987 0.000000 5 C 2.466126 3.409699 2.678774 2.707825 0.000000 6 H 2.687095 3.674814 2.436254 3.053400 1.091247 7 H 3.404547 4.225654 3.673220 3.693619 1.088982 8 H 2.695440 3.695498 3.018746 2.477891 1.090053 9 C 2.479407 2.675122 2.714081 3.432108 2.501094 10 H 2.644272 2.373554 3.028930 3.627229 3.406489 11 H 2.628935 2.935856 2.398603 3.641358 2.716285 12 C 2.470195 2.704412 3.415548 2.684485 2.462523 13 H 2.729955 3.105625 3.708466 2.487690 2.657033 14 H 3.404490 3.666999 4.228154 3.694679 2.709366 15 H 2.656357 2.428592 3.666510 2.964804 3.404279 16 N 1.503801 2.127446 2.129330 2.123743 1.504363 17 O 3.695832 3.942027 3.984087 4.512428 2.892415 18 H 4.204280 4.592454 4.284557 5.016508 3.017572 6 7 8 9 10 6 H 0.000000 7 H 1.792361 0.000000 8 H 1.783659 1.783565 0.000000 9 C 2.719104 2.715116 3.448227 0.000000 10 H 3.692041 3.681564 4.221297 1.092857 0.000000 11 H 2.477178 3.083403 3.698631 1.094160 1.795092 12 C 3.408945 2.671472 2.690588 2.488940 2.647817 13 H 3.661428 2.969281 2.421565 3.437941 3.654385 14 H 3.693808 2.459266 3.078433 2.661387 2.944964 15 H 4.229948 3.680214 3.665921 2.726232 2.422758 16 N 2.127521 2.120879 2.124447 1.552702 2.117341 17 O 3.245456 2.547819 3.883178 1.373651 2.025070 18 H 3.126299 2.543116 4.069387 1.947410 2.774860 11 12 13 14 15 11 H 0.000000 12 C 3.408696 0.000000 13 H 4.231635 1.090062 0.000000 14 H 3.665540 1.088733 1.792821 0.000000 15 H 3.680559 1.090548 1.786572 1.785630 0.000000 16 N 2.131360 1.509232 2.126480 2.122357 2.127695 17 O 2.082827 2.854331 3.833580 2.459236 3.234646 18 H 2.200922 3.625602 4.508779 3.200323 4.132401 16 17 18 16 N 0.000000 17 O 2.407304 0.000000 18 H 2.952109 0.966767 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 1.570877 -0.570853 -0.741874 2 1 0 1.536271 -1.658632 -0.670023 3 1 0 1.521857 -0.262661 -1.787080 4 1 0 2.492708 -0.202053 -0.291626 5 6 0 0.401133 1.509092 -0.119535 6 1 0 0.345537 1.781067 -1.174883 7 1 0 -0.456500 1.903615 0.423327 8 1 0 1.323586 1.897601 0.312154 9 6 0 -0.905050 -0.566523 -0.610634 10 1 0 -0.828997 -1.647901 -0.472160 11 1 0 -0.873539 -0.316496 -1.675378 12 6 0 0.465187 -0.380040 1.458785 13 1 0 1.352567 0.071615 1.902408 14 1 0 -0.437086 -0.022566 1.952196 15 1 0 0.524204 -1.466706 1.529283 16 7 0 0.400071 0.009662 0.002189 17 8 0 -2.004646 -0.086725 0.058395 18 1 0 -2.456823 0.599228 -0.451156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528499 2.6803311 2.6737493 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35128 -14.63753 -10.47073 -10.41273 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24404 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63562 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06444 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00023 0.00603 0.01064 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07487 0.29049 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37272 0.42199 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53799 0.54793 0.56262 0.58440 Alpha virt. eigenvalues -- 0.59620 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68396 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83373 0.89920 0.99083 1.03815 1.06080 Alpha virt. eigenvalues -- 1.19253 1.26024 1.26827 1.27809 1.30640 Alpha virt. eigenvalues -- 1.31474 1.42939 1.43197 1.55185 1.60223 Alpha virt. eigenvalues -- 1.60800 1.62962 1.63727 1.64976 1.65622 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72330 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87874 1.89286 Alpha virt. eigenvalues -- 1.90824 1.91288 1.91720 1.93148 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11109 2.11930 2.14374 2.20434 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39913 2.40657 Alpha virt. eigenvalues -- 2.41756 2.44844 2.45107 2.46127 2.47685 Alpha virt. eigenvalues -- 2.48938 2.50535 2.53002 2.63702 2.66906 Alpha virt. eigenvalues -- 2.68465 2.70200 2.73456 2.74438 2.74779 Alpha virt. eigenvalues -- 2.76837 2.81848 2.97621 3.03964 3.04952 Alpha virt. eigenvalues -- 3.06832 3.21017 3.22186 3.22352 3.23881 Alpha virt. eigenvalues -- 3.25584 3.28285 3.31122 3.33348 3.79755 Alpha virt. eigenvalues -- 3.98782 4.31199 4.33469 4.34013 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920475 0.389733 0.389135 0.391296 -0.042115 -0.003162 2 H 0.389733 0.501418 -0.023640 -0.023139 0.004072 0.000004 3 H 0.389135 -0.023640 0.506252 -0.023206 -0.003092 0.003268 4 H 0.391296 -0.023139 -0.023206 0.496937 -0.003453 -0.000343 5 C -0.042115 0.004072 -0.003092 -0.003453 4.942814 0.387538 6 H -0.003162 0.000004 0.003268 -0.000343 0.387538 0.514762 7 H 0.004100 -0.000187 0.000036 -0.000054 0.386626 -0.023881 8 H -0.002643 0.000011 -0.000387 0.002948 0.392160 -0.023185 9 C -0.035592 -0.002558 -0.003344 0.002800 -0.033161 -0.002092 10 H -0.000502 0.004628 -0.000398 -0.000247 0.004593 -0.000034 11 H 0.000322 -0.000733 0.003942 -0.000068 -0.005391 0.003612 12 C -0.043570 -0.003422 0.003939 -0.002436 -0.046610 0.003936 13 H -0.003290 -0.000320 -0.000009 0.003097 -0.003243 0.000049 14 H 0.003707 0.000017 -0.000182 0.000007 -0.003005 0.000014 15 H -0.002716 0.003256 0.000042 -0.000519 0.003875 -0.000202 16 N 0.232370 -0.029919 -0.029722 -0.027543 0.225060 -0.030479 17 O 0.002112 0.000045 0.000026 -0.000081 -0.000094 -0.000481 18 H -0.000083 0.000004 -0.000013 0.000003 0.001970 -0.000044 7 8 9 10 11 12 1 C 0.004100 -0.002643 -0.035592 -0.000502 0.000322 -0.043570 2 H -0.000187 0.000011 -0.002558 0.004628 -0.000733 -0.003422 3 H 0.000036 -0.000387 -0.003344 -0.000398 0.003942 0.003939 4 H -0.000054 0.002948 0.002800 -0.000247 -0.000068 -0.002436 5 C 0.386626 0.392160 -0.033161 0.004593 -0.005391 -0.046610 6 H -0.023881 -0.023185 -0.002092 -0.000034 0.003612 0.003936 7 H 0.498285 -0.021882 -0.003737 0.000225 0.000186 -0.002799 8 H -0.021882 0.493681 0.003679 -0.000144 -0.000040 -0.003366 9 C -0.003737 0.003679 4.733977 0.402654 0.386354 -0.039805 10 H 0.000225 -0.000144 0.402654 0.530546 -0.033446 -0.004802 11 H 0.000186 -0.000040 0.386354 -0.033446 0.556288 0.004341 12 C -0.002799 -0.003366 -0.039805 -0.004802 0.004341 4.938289 13 H -0.000538 0.003396 0.003543 -0.000042 -0.000158 0.391114 14 H 0.003210 -0.000307 -0.005796 -0.000240 0.000336 0.389122 15 H 0.000042 0.000018 -0.002217 0.003717 -0.000023 0.389069 16 N -0.032506 -0.028515 0.165878 -0.048972 -0.039509 0.234242 17 O 0.010591 0.000204 0.274751 -0.037699 -0.025108 -0.004473 18 H 0.000199 -0.000018 -0.025486 0.005453 -0.011228 0.000024 13 14 15 16 17 18 1 C -0.003290 0.003707 -0.002716 0.232370 0.002112 -0.000083 2 H -0.000320 0.000017 0.003256 -0.029919 0.000045 0.000004 3 H -0.000009 -0.000182 0.000042 -0.029722 0.000026 -0.000013 4 H 0.003097 0.000007 -0.000519 -0.027543 -0.000081 0.000003 5 C -0.003243 -0.003005 0.003875 0.225060 -0.000094 0.001970 6 H 0.000049 0.000014 -0.000202 -0.030479 -0.000481 -0.000044 7 H -0.000538 0.003210 0.000042 -0.032506 0.010591 0.000199 8 H 0.003396 -0.000307 0.000018 -0.028515 0.000204 -0.000018 9 C 0.003543 -0.005796 -0.002217 0.165878 0.274751 -0.025486 10 H -0.000042 -0.000240 0.003717 -0.048972 -0.037699 0.005453 11 H -0.000158 0.000336 -0.000023 -0.039509 -0.025108 -0.011228 12 C 0.391114 0.389122 0.389069 0.234242 -0.004473 0.000024 13 H 0.505070 -0.022298 -0.024009 -0.029291 0.000073 -0.000005 14 H -0.022298 0.474000 -0.021559 -0.028622 0.011014 -0.000288 15 H -0.024009 -0.021559 0.506175 -0.030276 -0.000240 0.000003 16 N -0.029291 -0.028622 -0.030276 6.962866 -0.062570 0.000485 17 O 0.000073 0.011014 -0.000240 -0.062570 8.022625 0.297588 18 H -0.000005 -0.000288 0.000003 0.000485 0.297588 0.377023 Mulliken charges: 1 1 C -0.199576 2 H 0.180732 3 H 0.177351 4 H 0.184001 5 C -0.208545 6 H 0.170721 7 H 0.182085 8 H 0.184391 9 C 0.180153 10 H 0.174711 11 H 0.160322 12 C -0.202795 13 H 0.176863 14 H 0.200871 15 H 0.175562 16 N -0.402976 17 O -0.488283 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342509 5 C 0.328652 9 C 0.515186 12 C 0.350501 16 N -0.402976 17 O -0.133872 Electronic spatial extent (au): = 608.4811 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7873 Z= -1.3322 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4176 YY= -30.0479 ZZ= -30.4786 XY= -2.8279 XZ= 3.0439 YZ= -0.3213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2305 YY= -0.3999 ZZ= -0.8306 XY= -2.8279 XZ= 3.0439 YZ= -0.3213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8246 YYY= 1.2206 ZZZ= 0.5299 XYY= -1.6859 XXY= 7.7519 XXZ= -7.8410 XZZ= -0.7820 YZZ= -0.3520 YYZ= -0.6182 XYZ= 1.4776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2815 YYYY= -175.1780 ZZZZ= -176.0121 XXXY= -22.9083 XXXZ= 16.2267 YYYX= -1.3360 YYYZ= -0.9480 ZZZX= 1.9361 ZZZY= -3.3348 XXYY= -82.0800 XXZZ= -82.6875 YYZZ= -62.6035 XXYZ= 1.0196 YYXZ= 1.2732 ZZXY= -1.5984 N-N= 2.849058790256D+02 E-N=-1.231897828838D+03 KE= 2.866401586703D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 20-Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine\\[N(CH3)3(CH2OH)]+ 6-31G Optimisation\\1,1\C,-0.7367841657,0 .2455695544,1.2371198313\H,-1.1634794129,1.2493230692,1.2313169137\H,- 1.0935886632,-0.3082014627,2.1065263207\H,0.3512812767,0.3090228111,1. 2615449748\C,-0.6134297542,-1.8783845015,-0.01002859\H,-0.9941308746,- 2.4035173697,0.8675373699\H,-0.9320138931,-2.3782168593,-0.9235681877\ H,0.4751296381,-1.8373432364,0.0295872666\C,-2.705378173,-0.5087590764 ,-0.067903424\H,-3.0111066631,0.5404021382,-0.0792028239\H,-3.02740989 5,-0.9885443561,0.8612294587\C,-0.6436397579,0.2597589056,-1.231277648 5\H,0.4461058854,0.2347540176,-1.2232277082\H,-1.0340628306,-0.2323219 992,-2.1205280187\H,-0.9938806674,1.2917479673,-1.1909748486\N,-1.1539 411839,-0.4744882134,-0.0154430613\O,-3.1354111835,-1.1323520774,-1.21 38181032\H,-3.448662262,-2.0287246113,-1.0320816816\\Version=ES64L-G09 RevD.01\State=1-A\HF=-289.3947072\RMSD=7.402e-09\RMSF=6.014e-06\Dipole =0.3760253,-0.2291813,0.7156188\Quadrupole=0.5755115,1.4799356,-2.0554 471,2.416792,-0.7612698,0.6772749\PG=C01 [X(C4H12N1O1)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 19 minutes 24.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 17:15:29 2014.