Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86762/Gau-4267.inp" -scrdir="/home/scan-user-1/run/86762/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4268. 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 28-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6383906.cx1b/rwf ------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------- 1/7=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; 1/7=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; 1/7=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; ---------------------- Me3NCH2OH Optimisation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.02324 1.8723 1.2574 H -1.3783 2.88167 1.25643 H -1.38151 1.36903 2.13105 H 0.04676 1.87059 1.25838 C -1.02327 -0.30559 0. H -1.37963 -0.80988 0.87384 H -1.38025 -0.8101 -0.87346 H 0.04673 -0.3056 -0.00038 C -3.07659 1.14636 0. H -3.43324 2.15517 0.00026 H -3.43326 0.64218 -0.87378 H -3.43326 0.64174 0.87352 C -1.02324 1.8723 -1.2574 H -1.37976 1.36778 -2.13106 H -1.38006 2.88105 -1.2575 O 0.40676 1.87251 -1.25727 H 0.72716 2.46442 -1.9418 N -1.53659 1.14634 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,18) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.43 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4713 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(13,16,17) 109.4983 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.4713 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A31 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,18,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,16,17) 70.85 estimate D2E/DX2 ! ! D29 D(15,13,16,17) -49.15 estimate D2E/DX2 ! ! D30 D(18,13,16,17) -169.15 estimate D2E/DX2 ! ! D31 D(14,13,18,1) 179.9888 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 59.9888 estimate D2E/DX2 ! ! D33 D(14,13,18,9) -60.0112 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -60.0112 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 179.9888 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 59.9888 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 59.9888 estimate D2E/DX2 ! ! D38 D(16,13,18,5) -60.0112 estimate D2E/DX2 ! ! D39 D(16,13,18,9) 179.9888 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 -1.023243 1.872298 1.257405 2 1 0 -1.378299 2.881671 1.256427 3 1 0 -1.381512 1.369029 2.131055 4 1 0 0.046755 1.870591 1.258384 5 6 0 -1.023270 -0.305591 0.000000 6 1 0 -1.379634 -0.809880 0.873840 7 1 0 -1.380251 -0.810098 -0.873463 8 1 0 0.046730 -0.305604 -0.000378 9 6 0 -3.076585 1.146360 0.000000 10 1 0 -3.433239 2.155171 0.000255 11 1 0 -3.433258 0.642183 -0.873779 12 1 0 -3.433258 0.641741 0.873524 13 6 0 -1.023243 1.872298 -1.257405 14 1 0 -1.379755 1.367785 -2.131056 15 1 0 -1.380058 2.881051 -1.257504 16 8 0 0.406757 1.872508 -1.257273 17 1 0 0.727160 2.464419 -1.941805 18 7 0 -1.536585 1.146341 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 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 3.444314 3.711595 3.710390 4.262112 2.733095 12 H 2.733095 3.063782 2.513960 3.710618 2.732861 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 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 O 2.892837 3.243998 3.864215 2.541286 2.893065 17 H 3.694518 3.851720 4.715354 3.325175 3.808879 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514809 2.733095 14 H 3.711014 2.514899 3.061843 2.733068 3.062558 15 H 4.262112 3.711073 3.710911 2.732887 2.514839 16 O 3.863682 3.246087 2.540389 3.773817 4.050536 17 H 4.804942 4.037944 3.450384 4.469492 4.601756 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 2.514780 3.710999 1.070000 0.000000 15 H 3.061928 3.710986 1.070000 1.747303 0.000000 16 O 4.050492 4.560789 1.430000 2.051796 2.051796 17 H 4.665865 5.343904 1.970513 2.382753 2.254378 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 O 0.000000 17 H 0.960000 0.000000 18 N 2.425826 3.260748 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433063 0.383214 1.489758 2 1 0 0.390280 -0.502038 2.089257 3 1 0 1.337752 0.913918 1.701399 4 1 0 -0.407035 1.006786 1.714017 5 6 0 0.460444 1.270267 -0.863251 6 1 0 1.364061 1.802852 -0.651757 7 1 0 0.439014 1.001223 -1.898652 8 1 0 -0.380914 1.892080 -0.638828 9 6 0 1.612317 -0.899175 -0.323831 10 1 0 1.571622 -1.784412 0.275836 11 1 0 1.590373 -1.168406 -1.359173 12 1 0 2.516114 -0.366694 -0.112848 13 6 0 -0.899109 -0.770227 -0.304444 14 1 0 -0.921005 -1.039080 -1.339885 15 1 0 -0.939848 -1.655681 0.294898 16 8 0 -2.023276 0.060933 -0.003907 17 1 0 -2.826239 -0.464619 -0.029316 18 7 0 0.401679 -0.003980 -0.000442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4590796 2.5865564 2.5832861 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5160261160 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.384109720 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33184 -14.64686 -10.46516 -10.41106 -10.40152 Alpha occ. eigenvalues -- -10.40135 -1.21661 -1.16065 -0.92087 -0.91637 Alpha occ. eigenvalues -- -0.90537 -0.80598 -0.72114 -0.69871 -0.69553 Alpha occ. eigenvalues -- -0.65814 -0.63774 -0.60663 -0.59315 -0.58413 Alpha occ. eigenvalues -- -0.57959 -0.57490 -0.57330 -0.53237 -0.45835 Alpha virt. eigenvalues -- -0.12103 -0.09515 -0.06928 -0.06344 -0.06094 Alpha virt. eigenvalues -- -0.05018 -0.02570 -0.02371 -0.01342 -0.00399 Alpha virt. eigenvalues -- -0.00071 0.00326 0.01401 0.02529 0.04425 Alpha virt. eigenvalues -- 0.05269 0.05478 0.28666 0.28887 0.29294 Alpha virt. eigenvalues -- 0.31526 0.31555 0.36504 0.43591 0.43765 Alpha virt. eigenvalues -- 0.47363 0.51927 0.55314 0.55719 0.59105 Alpha virt. eigenvalues -- 0.62537 0.63402 0.64708 0.67511 0.68098 Alpha virt. eigenvalues -- 0.69560 0.70699 0.71883 0.73469 0.74382 Alpha virt. eigenvalues -- 0.74827 0.75633 0.76535 0.79392 0.79983 Alpha virt. eigenvalues -- 0.84958 0.89129 1.00401 1.05601 1.11401 Alpha virt. eigenvalues -- 1.13004 1.25026 1.25652 1.26921 1.29272 Alpha virt. eigenvalues -- 1.30164 1.41645 1.43695 1.53177 1.58760 Alpha virt. eigenvalues -- 1.59247 1.61023 1.61657 1.63850 1.65095 Alpha virt. eigenvalues -- 1.65405 1.68096 1.76793 1.78602 1.84186 Alpha virt. eigenvalues -- 1.84682 1.85595 1.88382 1.89685 1.90142 Alpha virt. eigenvalues -- 1.91601 1.94689 1.95101 1.96402 1.96431 Alpha virt. eigenvalues -- 1.97629 2.11868 2.13777 2.16627 2.21097 Alpha virt. eigenvalues -- 2.23020 2.24057 2.34678 2.37243 2.40286 Alpha virt. eigenvalues -- 2.43443 2.44837 2.49266 2.49840 2.50976 Alpha virt. eigenvalues -- 2.52299 2.52782 2.57322 2.64499 2.69375 Alpha virt. eigenvalues -- 2.71249 2.72805 2.73172 2.75869 2.76181 Alpha virt. eigenvalues -- 2.77995 2.83078 3.03149 3.09241 3.09949 Alpha virt. eigenvalues -- 3.13642 3.25460 3.25782 3.26518 3.27180 Alpha virt. eigenvalues -- 3.27926 3.30121 3.34260 3.36603 3.78876 Alpha virt. eigenvalues -- 3.94014 4.30154 4.33212 4.34240 4.34285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917873 0.390397 0.392125 0.392430 -0.041963 -0.002662 2 H 0.390397 0.505461 -0.025688 -0.022726 0.003396 0.000026 3 H 0.392125 -0.025688 0.501988 -0.023524 -0.002697 0.002579 4 H 0.392430 -0.022726 -0.023524 0.467209 -0.002129 -0.000365 5 C -0.041963 0.003396 -0.002697 -0.002129 4.917407 0.392433 6 H -0.002662 0.000026 0.002579 -0.000365 0.392433 0.502027 7 H 0.003392 -0.000172 0.000024 0.000036 0.390392 -0.025671 8 H -0.002118 0.000030 -0.000329 0.002485 0.392908 -0.023678 9 C -0.038349 -0.002474 -0.002622 0.003140 -0.039217 -0.002770 10 H -0.002715 0.002784 -0.000356 0.000001 0.003551 0.000033 11 H 0.003578 -0.000010 0.000033 -0.000152 -0.002730 -0.000360 12 H -0.002601 -0.000316 0.002614 0.000015 -0.002385 0.002681 13 C -0.034790 -0.002096 0.003471 -0.004270 -0.036840 0.003351 14 H 0.004443 -0.000073 -0.000111 0.000257 -0.006278 -0.000053 15 H -0.006352 0.003417 -0.000052 -0.000162 0.004337 -0.000118 16 O 0.000299 -0.000658 0.000186 0.009004 -0.000557 0.000117 17 H 0.000130 -0.000023 0.000000 -0.000237 0.000053 -0.000001 18 N 0.227030 -0.027028 -0.027034 -0.025737 0.230741 -0.026930 7 8 9 10 11 12 1 C 0.003392 -0.002118 -0.038349 -0.002715 0.003578 -0.002601 2 H -0.000172 0.000030 -0.002474 0.002784 -0.000010 -0.000316 3 H 0.000024 -0.000329 -0.002622 -0.000356 0.000033 0.002614 4 H 0.000036 0.002485 0.003140 0.000001 -0.000152 0.000015 5 C 0.390392 0.392908 -0.039217 0.003551 -0.002730 -0.002385 6 H -0.025671 -0.023678 -0.002770 0.000033 -0.000360 0.002681 7 H 0.503090 -0.022445 -0.002388 -0.000009 0.002796 -0.000340 8 H -0.022445 0.465815 0.003091 -0.000152 0.000002 0.000022 9 C -0.002388 0.003091 4.900013 0.391302 0.391406 0.394338 10 H -0.000009 -0.000152 0.391302 0.498328 -0.025061 -0.023812 11 H 0.002796 0.000002 0.391406 -0.025061 0.497337 -0.023879 12 H -0.000340 0.000022 0.394338 -0.023812 -0.023879 0.487426 13 C -0.001890 -0.004598 -0.035487 -0.002484 -0.002247 0.002963 14 H 0.003416 -0.000115 -0.000524 -0.000590 0.003510 -0.000103 15 H -0.000070 0.000228 -0.000978 0.003399 -0.000617 -0.000059 16 O -0.000596 0.007905 0.001521 -0.000011 -0.000005 -0.000050 17 H -0.000010 -0.000191 -0.000100 -0.000003 0.000000 0.000002 18 N -0.027205 -0.025188 0.237385 -0.026954 -0.027164 -0.025305 13 14 15 16 17 18 1 C -0.034790 0.004443 -0.006352 0.000299 0.000130 0.227030 2 H -0.002096 -0.000073 0.003417 -0.000658 -0.000023 -0.027028 3 H 0.003471 -0.000111 -0.000052 0.000186 0.000000 -0.027034 4 H -0.004270 0.000257 -0.000162 0.009004 -0.000237 -0.025737 5 C -0.036840 -0.006278 0.004337 -0.000557 0.000053 0.230741 6 H 0.003351 -0.000053 -0.000118 0.000117 -0.000001 -0.026930 7 H -0.001890 0.003416 -0.000070 -0.000596 -0.000010 -0.027205 8 H -0.004598 -0.000115 0.000228 0.007905 -0.000191 -0.025188 9 C -0.035487 -0.000524 -0.000978 0.001521 -0.000100 0.237385 10 H -0.002484 -0.000590 0.003399 -0.000011 -0.000003 -0.026954 11 H -0.002247 0.003510 -0.000617 -0.000005 0.000000 -0.027164 12 H 0.002963 -0.000103 -0.000059 -0.000050 0.000002 -0.025305 13 C 4.694123 0.391364 0.388259 0.239441 -0.017688 0.222930 14 H 0.391364 0.558856 -0.044723 -0.037856 -0.000205 -0.036605 15 H 0.388259 -0.044723 0.560638 -0.034134 -0.004224 -0.030745 16 O 0.239441 -0.037856 -0.034134 8.095222 0.298428 -0.046435 17 H -0.017688 -0.000205 -0.004224 0.298428 0.362635 0.003813 18 N 0.222930 -0.036605 -0.030745 -0.046435 0.003813 6.860531 Mulliken charges: 1 1 C -0.200147 2 H 0.175754 3 H 0.179395 4 H 0.204726 5 C -0.200423 6 H 0.179362 7 H 0.177649 8 H 0.206329 9 C -0.197286 10 H 0.182749 11 H 0.183563 12 H 0.188789 13 C 0.196491 14 H 0.165390 15 H 0.161958 16 O -0.531822 17 H 0.357621 18 N -0.430099 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.359728 5 C 0.362918 9 C 0.357815 13 C 0.523838 16 O -0.174201 18 N -0.430099 Electronic spatial extent (au): = 624.4037 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2417 Y= -1.4444 Z= -0.2273 Tot= 1.9182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4837 YY= -29.7732 ZZ= -30.6973 XY= 3.6158 XZ= 0.3336 YZ= 0.2002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8344 YY= -1.4551 ZZ= -2.3792 XY= 3.6158 XZ= 0.3336 YZ= 0.2002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.1124 YYY= 0.4522 ZZZ= 1.8938 XYY= -0.7575 XXY= -11.5828 XXZ= -1.3673 XZZ= 0.8355 YZZ= 1.1862 YYZ= -1.2236 XYZ= -0.2238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.2304 YYYY= -181.7036 ZZZZ= -175.4378 XXXY= 24.5737 XXXZ= 0.7246 YYYX= 1.3166 YYYZ= -4.9387 ZZZX= 0.9515 ZZZY= 2.3074 XXYY= -80.2397 XXZZ= -92.6369 YYZZ= -58.9211 XXYZ= 3.9315 YYXZ= -0.9994 ZZXY= 1.0853 N-N= 2.815160261160D+02 E-N=-1.225394043701D+03 KE= 2.866914119935D+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 -0.004151451 -0.009709118 -0.015973161 2 1 -0.006651729 0.013099615 -0.003002279 3 1 -0.007209712 -0.009349577 0.009167929 4 1 0.013331861 -0.001351580 -0.004180330 5 6 -0.004195914 0.018646497 0.000124943 6 1 -0.007129942 -0.003224639 0.012745271 7 1 -0.006580121 -0.003913272 -0.012863837 8 1 0.013501251 0.004195388 -0.000933811 9 6 0.023315721 0.001974036 -0.003629265 10 1 -0.002131854 0.014789688 0.000312732 11 1 -0.002126835 -0.007632286 -0.012673096 12 1 -0.000691200 -0.007297842 0.012572921 13 6 0.034124803 -0.001517184 0.004913723 14 1 -0.012557278 -0.013371614 -0.008913358 15 1 -0.012803121 0.014080305 0.006498597 16 8 -0.023553205 -0.014171540 0.018735179 17 1 0.000774057 0.005373445 -0.005200976 18 7 0.004734668 -0.000620324 0.002298817 ------------------------------------------------------------------- Cartesian Forces: Max 0.034124803 RMS 0.010927015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022779375 RMS 0.008088951 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.93973007D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06500391 RMS(Int)= 0.00172226 Iteration 2 RMS(Cart)= 0.00143385 RMS(Int)= 0.00112064 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00112064 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01457 0.00000 0.03719 0.03719 2.05920 R2 2.02201 0.01430 0.00000 0.03650 0.03650 2.05851 R3 2.02201 0.01333 0.00000 0.03403 0.03403 2.05604 R4 2.91018 -0.01643 0.00000 -0.05393 -0.05393 2.85624 R5 2.02201 0.01430 0.00000 0.03652 0.03652 2.05852 R6 2.02201 0.01454 0.00000 0.03712 0.03712 2.05913 R7 2.02201 0.01350 0.00000 0.03447 0.03447 2.05648 R8 2.91018 -0.01627 0.00000 -0.05343 -0.05343 2.85675 R9 2.02201 0.01465 0.00000 0.03741 0.03741 2.05942 R10 2.02201 0.01465 0.00000 0.03741 0.03741 2.05942 R11 2.02201 0.01394 0.00000 0.03558 0.03558 2.05759 R12 2.91018 -0.01837 0.00000 -0.06030 -0.06030 2.84988 R13 2.02201 0.01777 0.00000 0.04536 0.04536 2.06736 R14 2.02201 0.01754 0.00000 0.04479 0.04479 2.06680 R15 2.70231 -0.02278 0.00000 -0.05306 -0.05306 2.64925 R16 2.91018 -0.02229 0.00000 -0.07319 -0.07319 2.83699 R17 1.81414 0.00728 0.00000 0.01268 0.01268 1.82682 A1 1.91063 0.00381 0.00000 0.02045 0.02015 1.93078 A2 1.91063 0.00375 0.00000 0.01994 0.01964 1.93027 A3 1.91063 -0.00340 0.00000 -0.01984 -0.02013 1.89051 A4 1.91063 0.00476 0.00000 0.02829 0.02800 1.93864 A5 1.91063 -0.00449 0.00000 -0.02454 -0.02482 1.88581 A6 1.91063 -0.00443 0.00000 -0.02430 -0.02458 1.88605 A7 1.91063 0.00387 0.00000 0.02101 0.02071 1.93135 A8 1.91063 0.00469 0.00000 0.02778 0.02750 1.93813 A9 1.91063 -0.00452 0.00000 -0.02466 -0.02494 1.88569 A10 1.91063 0.00368 0.00000 0.01941 0.01912 1.92975 A11 1.91063 -0.00341 0.00000 -0.01985 -0.02013 1.89050 A12 1.91063 -0.00430 0.00000 -0.02369 -0.02397 1.88667 A13 1.91063 0.00309 0.00000 0.02023 0.02017 1.93080 A14 1.91063 0.00353 0.00000 0.01822 0.01794 1.92858 A15 1.91063 -0.00259 0.00000 -0.01369 -0.01385 1.89679 A16 1.91063 0.00353 0.00000 0.01813 0.01785 1.92848 A17 1.91063 -0.00260 0.00000 -0.01379 -0.01396 1.89668 A18 1.91063 -0.00495 0.00000 -0.02910 -0.02937 1.88127 A19 1.91063 0.00230 0.00000 0.03282 0.02837 1.93901 A20 1.91063 0.01266 0.00000 0.07142 0.06683 1.97746 A21 1.91063 -0.00315 0.00000 -0.04408 -0.04328 1.86736 A22 1.91063 0.01311 0.00000 0.07718 0.07298 1.98362 A23 1.91063 -0.00300 0.00000 -0.04128 -0.04023 1.87041 A24 1.91063 -0.02193 0.00000 -0.09606 -0.09621 1.81442 A25 1.91110 -0.00319 0.00000 -0.01776 -0.01776 1.89334 A26 1.91063 -0.00056 0.00000 0.00078 0.00070 1.91134 A27 1.91063 0.00087 0.00000 0.00954 0.00949 1.92012 A28 1.91063 0.00031 0.00000 -0.00120 -0.00117 1.90947 A29 1.91063 0.00100 0.00000 0.00919 0.00912 1.91975 A30 1.91063 -0.00009 0.00000 -0.00479 -0.00476 1.90587 A31 1.91063 -0.00152 0.00000 -0.01352 -0.01349 1.89715 D1 3.13965 -0.00043 0.00000 -0.00156 -0.00156 3.13810 D2 -1.04914 0.00098 0.00000 0.01601 0.01601 -1.03313 D3 1.04526 -0.00016 0.00000 0.00456 0.00456 1.04981 D4 -1.04914 -0.00059 0.00000 -0.00370 -0.00369 -1.05283 D5 1.04526 0.00082 0.00000 0.01388 0.01388 1.05913 D6 3.13965 -0.00033 0.00000 0.00242 0.00242 -3.14111 D7 1.04526 -0.00023 0.00000 0.00104 0.00105 1.04630 D8 3.13965 0.00118 0.00000 0.01862 0.01861 -3.12492 D9 -1.04914 0.00004 0.00000 0.00716 0.00716 -1.04198 D10 1.04682 0.00047 0.00000 0.00328 0.00328 1.05010 D11 -1.04757 -0.00085 0.00000 -0.01450 -0.01451 -1.06209 D12 3.14122 0.00045 0.00000 -0.00064 -0.00063 3.14059 D13 3.14122 0.00036 0.00000 0.00175 0.00175 -3.14022 D14 1.04682 -0.00097 0.00000 -0.01603 -0.01604 1.03078 D15 -1.04757 0.00033 0.00000 -0.00217 -0.00216 -1.04973 D16 -1.04757 0.00014 0.00000 -0.00113 -0.00114 -1.04871 D17 3.14122 -0.00119 0.00000 -0.01892 -0.01892 3.12229 D18 1.04682 0.00011 0.00000 -0.00506 -0.00504 1.04178 D19 1.04694 -0.00047 0.00000 -0.01000 -0.00998 1.03697 D20 3.14134 -0.00002 0.00000 0.00243 0.00253 -3.13931 D21 -1.04745 -0.00045 0.00000 -0.00609 -0.00603 -1.05348 D22 3.14134 0.00013 0.00000 -0.00205 -0.00216 3.13918 D23 -1.04745 0.00059 0.00000 0.01037 0.01035 -1.03710 D24 1.04694 0.00016 0.00000 0.00185 0.00179 1.04874 D25 -1.04745 -0.00018 0.00000 -0.00612 -0.00616 -1.05361 D26 1.04694 0.00028 0.00000 0.00631 0.00635 1.05330 D27 3.14134 -0.00015 0.00000 -0.00221 -0.00221 3.13913 D28 1.23657 0.00975 0.00000 0.07845 0.08313 1.31970 D29 -0.85783 -0.00885 0.00000 -0.05275 -0.05754 -0.91536 D30 -2.95222 0.00023 0.00000 0.00937 0.00947 -2.94275 D31 3.14140 0.00013 0.00000 0.00515 0.00586 -3.13593 D32 1.04700 0.00068 0.00000 0.00786 0.00861 1.05562 D33 -1.04739 0.00044 0.00000 0.00781 0.00853 -1.03886 D34 -1.04739 -0.00082 0.00000 -0.00692 -0.00757 -1.05497 D35 3.14140 -0.00026 0.00000 -0.00422 -0.00482 3.13657 D36 1.04700 -0.00050 0.00000 -0.00426 -0.00491 1.04210 D37 1.04700 -0.00003 0.00000 0.00350 0.00338 1.05039 D38 -1.04739 0.00053 0.00000 0.00620 0.00614 -1.04126 D39 3.14140 0.00029 0.00000 0.00616 0.00605 -3.13573 Item Value Threshold Converged? Maximum Force 0.022779 0.000002 NO RMS Force 0.008089 0.000001 NO Maximum Displacement 0.253689 0.000006 NO RMS Displacement 0.065148 0.000004 NO Predicted change in Energy=-1.055673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017079 1.871013 1.216490 2 1 0 -1.397637 2.891969 1.201383 3 1 0 -1.379271 1.339465 2.095626 4 1 0 0.070219 1.867211 1.177357 5 6 0 -1.015777 -0.266918 -0.018571 6 1 0 -1.375739 -0.762412 0.882283 7 1 0 -1.397237 -0.764723 -0.909641 8 1 0 0.071713 -0.230850 -0.036779 9 6 0 -3.040769 1.153655 -0.012022 10 1 0 -3.389786 2.186046 -0.008049 11 1 0 -3.388413 0.634305 -0.904814 12 1 0 -3.374660 0.634821 0.885126 13 6 0 -1.049676 1.862267 -1.242156 14 1 0 -1.448630 1.316170 -2.102072 15 1 0 -1.445527 2.881129 -1.204700 16 8 0 0.347292 1.797647 -1.143755 17 1 0 0.728866 2.387813 -1.807558 18 7 0 -1.532679 1.153665 -0.009919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089680 0.000000 3 H 1.089315 1.791725 0.000000 4 H 1.088009 1.790337 1.795204 0.000000 5 C 2.469033 3.407737 2.680004 2.676590 0.000000 6 H 2.678668 3.668352 2.426953 3.015424 1.089323 7 H 3.407647 4.222300 3.668727 3.665524 1.089646 8 H 2.678429 3.666611 3.019668 2.424044 1.088240 9 C 2.473694 2.682158 2.690219 3.406175 2.473593 10 H 2.688583 2.435100 3.030564 3.671305 3.413658 11 H 3.413590 3.673731 3.679204 4.221093 2.688314 12 H 2.682566 3.017177 2.437911 3.670337 2.682187 13 C 2.458878 2.674369 3.394517 2.666128 2.455959 14 H 3.392188 3.660404 4.198336 3.655846 2.652265 15 H 2.658206 2.406584 3.643250 2.999952 3.391428 16 O 2.727205 3.121216 3.699263 2.338626 2.717798 17 H 3.529911 3.718860 4.558303 3.100736 3.645799 18 N 1.511459 2.123014 2.119286 2.118503 1.511726 6 7 8 9 10 6 H 0.000000 7 H 1.792054 0.000000 8 H 1.795090 1.790174 0.000000 9 C 2.691360 2.680875 3.406613 0.000000 10 H 3.680011 3.672894 4.221870 1.089798 0.000000 11 H 3.032390 2.433533 3.670756 1.089798 1.792230 12 H 2.438842 3.014981 3.671073 1.088828 1.790054 13 C 3.392417 2.670662 2.663004 2.445365 2.665326 14 H 3.637608 2.398885 2.995021 2.632419 2.984912 15 H 4.199495 3.658091 3.653830 2.636559 2.386473 16 O 3.691554 3.108687 2.327261 3.629670 3.925103 17 H 4.646345 3.907051 3.228762 4.353992 4.499137 18 N 2.119434 2.123218 2.119357 1.508092 2.124773 11 12 13 14 15 11 H 0.000000 12 H 1.789993 0.000000 13 C 2.662964 3.381938 0.000000 14 H 2.379312 3.619003 1.094002 0.000000 15 H 2.985457 3.624200 1.093701 1.803991 0.000000 16 O 3.919943 4.395617 1.401920 2.091777 2.095674 17 H 4.565274 5.211761 1.938838 2.444718 2.309716 18 N 2.124693 2.112628 1.501272 2.100138 2.102197 16 17 18 16 O 0.000000 17 H 0.966710 0.000000 18 N 2.287923 3.141531 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358926 0.509782 1.425365 2 1 0 0.358161 -0.349105 2.095973 3 1 0 1.250022 1.116847 1.580372 4 1 0 -0.544978 1.100448 1.558906 5 6 0 0.377006 1.173108 -0.952827 6 1 0 1.266406 1.770733 -0.756777 7 1 0 0.391275 0.785181 -1.970981 8 1 0 -0.528462 1.750378 -0.776326 9 6 0 1.607642 -0.845388 -0.224904 10 1 0 1.587305 -1.683349 0.471563 11 1 0 1.599910 -1.201843 -1.254728 12 1 0 2.480893 -0.220592 -0.044319 13 6 0 -0.837635 -0.840722 -0.245103 14 1 0 -0.779247 -1.191361 -1.279744 15 1 0 -0.799119 -1.678278 0.457178 16 8 0 -1.907119 0.036351 -0.016353 17 1 0 -2.724057 -0.479281 0.019219 18 7 0 0.380459 0.001248 0.002186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6023673 2.7823091 2.7782294 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.3341031858 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= 4.56D-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= 0.998819 0.044332 0.005256 -0.019148 Ang= 5.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.392256491 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168154 -0.001686974 0.000035345 2 1 -0.000007948 0.000530128 0.001136045 3 1 -0.000045173 0.000691184 0.000709309 4 1 -0.000863045 0.000804094 0.001043244 5 6 -0.000012106 0.000701307 0.001436108 6 1 -0.000013911 -0.000961638 -0.000214231 7 1 0.000071302 -0.001204923 0.000095822 8 1 -0.000827475 -0.001375700 -0.000190443 9 6 0.003718955 -0.000549225 0.000731159 10 1 -0.001259744 -0.000054180 0.000296373 11 1 -0.001257168 -0.000184938 0.000195217 12 1 -0.002125639 0.000080464 -0.000189017 13 6 0.013559897 -0.002261762 0.003234750 14 1 -0.001058442 0.000462977 -0.002037125 15 1 -0.000693570 0.001425590 -0.001439434 16 8 -0.006621946 0.005592884 -0.008618133 17 1 0.003581210 -0.000003659 -0.000237838 18 7 -0.005977044 -0.002005628 0.004012847 ------------------------------------------------------------------- Cartesian Forces: Max 0.013559897 RMS 0.002936763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014790015 RMS 0.002598519 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.15D-03 DEPred=-1.06D-02 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4378D-01 Trust test= 7.72D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01296 Eigenvalues --- 0.04632 0.04777 0.04819 0.05866 0.05887 Eigenvalues --- 0.05955 0.05956 0.05962 0.05965 0.05968 Eigenvalues --- 0.06309 0.10777 0.13176 0.14313 0.14433 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16645 Eigenvalues --- 0.23923 0.27751 0.28519 0.28519 0.32576 Eigenvalues --- 0.36612 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38446 0.40547 0.55367 RFO step: Lambda=-1.57786242D-03 EMin= 2.29988169D-03 Quartic linear search produced a step of -0.15010. Iteration 1 RMS(Cart)= 0.03299685 RMS(Int)= 0.00049976 Iteration 2 RMS(Cart)= 0.00058554 RMS(Int)= 0.00018204 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00048 -0.00558 0.01030 0.00472 2.06392 R2 2.05851 0.00025 -0.00548 0.00960 0.00412 2.06263 R3 2.05604 -0.00090 -0.00511 0.00637 0.00126 2.05730 R4 2.85624 0.00216 0.00810 -0.00719 0.00090 2.85715 R5 2.05852 0.00026 -0.00548 0.00964 0.00416 2.06268 R6 2.05913 0.00045 -0.00557 0.01020 0.00463 2.06376 R7 2.05648 -0.00087 -0.00517 0.00656 0.00138 2.05786 R8 2.85675 0.00240 0.00802 -0.00637 0.00165 2.85839 R9 2.05942 0.00035 -0.00562 0.01006 0.00444 2.06386 R10 2.05942 0.00033 -0.00562 0.01001 0.00439 2.06381 R11 2.05759 0.00046 -0.00534 0.00984 0.00450 2.06209 R12 2.84988 0.00092 0.00905 -0.01247 -0.00342 2.84646 R13 2.06736 0.00176 -0.00681 0.01521 0.00840 2.07577 R14 2.06680 0.00153 -0.00672 0.01456 0.00783 2.07463 R15 2.64925 -0.00391 0.00796 -0.02112 -0.01316 2.63609 R16 2.83699 0.01275 0.01098 0.01931 0.03029 2.86728 R17 1.82682 0.00157 -0.00190 0.00548 0.00357 1.83039 A1 1.93078 -0.00124 -0.00302 -0.00393 -0.00691 1.92387 A2 1.93027 -0.00114 -0.00295 0.00023 -0.00269 1.92759 A3 1.89051 0.00109 0.00302 -0.00055 0.00250 1.89301 A4 1.93864 -0.00092 -0.00420 0.00429 0.00012 1.93876 A5 1.88581 0.00073 0.00373 -0.00337 0.00039 1.88620 A6 1.88605 0.00165 0.00369 0.00331 0.00703 1.89308 A7 1.93135 -0.00121 -0.00311 -0.00340 -0.00647 1.92488 A8 1.93813 -0.00096 -0.00413 0.00392 -0.00018 1.93795 A9 1.88569 0.00074 0.00374 -0.00326 0.00052 1.88621 A10 1.92975 -0.00120 -0.00287 -0.00045 -0.00329 1.92646 A11 1.89050 0.00106 0.00302 -0.00067 0.00239 1.89289 A12 1.88667 0.00174 0.00360 0.00387 0.00749 1.89416 A13 1.93080 -0.00111 -0.00303 -0.00028 -0.00331 1.92749 A14 1.92858 -0.00177 -0.00269 -0.00464 -0.00732 1.92126 A15 1.89679 0.00112 0.00208 0.00218 0.00427 1.90105 A16 1.92848 -0.00177 -0.00268 -0.00471 -0.00737 1.92111 A17 1.89668 0.00113 0.00209 0.00219 0.00429 1.90097 A18 1.88127 0.00260 0.00441 0.00565 0.01007 1.89134 A19 1.93901 0.00014 -0.00426 -0.01419 -0.01806 1.92095 A20 1.97746 -0.00405 -0.01003 0.00619 -0.00317 1.97429 A21 1.86736 -0.00295 0.00650 -0.02051 -0.01434 1.85301 A22 1.98362 -0.00421 -0.01095 0.00799 -0.00247 1.98115 A23 1.87041 -0.00263 0.00604 -0.01690 -0.01130 1.85911 A24 1.81442 0.01479 0.01444 0.03731 0.05163 1.86606 A25 1.89334 0.00588 0.00267 0.02615 0.02882 1.92216 A26 1.91134 -0.00013 -0.00011 0.00200 0.00166 1.91300 A27 1.92012 -0.00062 -0.00142 -0.00891 -0.01031 1.90981 A28 1.90947 0.00101 0.00018 0.01428 0.01436 1.92382 A29 1.91975 -0.00054 -0.00137 -0.00927 -0.01062 1.90913 A30 1.90587 0.00082 0.00072 0.01140 0.01200 1.91787 A31 1.89715 -0.00052 0.00202 -0.00926 -0.00715 1.89000 D1 3.13810 0.00115 0.00023 0.03573 0.03597 -3.10912 D2 -1.03313 0.00000 -0.00240 0.01989 0.01751 -1.01562 D3 1.04981 -0.00039 -0.00068 0.01190 0.01120 1.06102 D4 -1.05283 0.00070 0.00055 0.02880 0.02935 -1.02348 D5 1.05913 -0.00045 -0.00208 0.01296 0.01088 1.07002 D6 -3.14111 -0.00084 -0.00036 0.00496 0.00458 -3.13653 D7 1.04630 0.00095 -0.00016 0.03389 0.03373 1.08004 D8 -3.12492 -0.00019 -0.00279 0.01805 0.01527 -3.10965 D9 -1.04198 -0.00059 -0.00107 0.01006 0.00896 -1.03302 D10 1.05010 -0.00076 -0.00049 -0.02731 -0.02779 1.02231 D11 -1.06209 0.00044 0.00218 -0.01169 -0.00952 -1.07160 D12 3.14059 0.00090 0.00009 -0.00175 -0.00164 3.13895 D13 -3.14022 -0.00118 -0.00026 -0.03362 -0.03388 3.10909 D14 1.03078 0.00002 0.00241 -0.01800 -0.01561 1.01518 D15 -1.04973 0.00048 0.00032 -0.00806 -0.00773 -1.05746 D16 -1.04871 -0.00102 0.00017 -0.03233 -0.03216 -1.08087 D17 3.12229 0.00018 0.00284 -0.01671 -0.01389 3.10841 D18 1.04178 0.00064 0.00076 -0.00677 -0.00601 1.03578 D19 1.03697 0.00048 0.00150 0.00005 0.00155 1.03851 D20 -3.13931 -0.00043 -0.00038 -0.00910 -0.00949 3.13438 D21 -1.05348 -0.00007 0.00090 -0.00637 -0.00547 -1.05895 D22 3.13918 0.00046 0.00032 0.00230 0.00264 -3.14137 D23 -1.03710 -0.00044 -0.00155 -0.00685 -0.00840 -1.04550 D24 1.04874 -0.00008 -0.00027 -0.00412 -0.00438 1.04436 D25 -1.05361 0.00047 0.00092 0.00114 0.00207 -1.05154 D26 1.05330 -0.00043 -0.00095 -0.00801 -0.00897 1.04433 D27 3.13913 -0.00008 0.00033 -0.00528 -0.00495 3.13419 D28 1.31970 -0.00363 -0.01248 -0.00225 -0.01555 1.30415 D29 -0.91536 0.00354 0.00864 0.00508 0.01457 -0.90080 D30 -2.94275 -0.00026 -0.00142 -0.00137 -0.00282 -2.94557 D31 -3.13593 0.00191 -0.00088 0.04569 0.04466 -3.09126 D32 1.05562 0.00096 -0.00129 0.02773 0.02617 1.08178 D33 -1.03886 0.00144 -0.00128 0.03777 0.03628 -1.00258 D34 -1.05497 -0.00084 0.00114 0.00949 0.01085 -1.04412 D35 3.13657 -0.00180 0.00072 -0.00847 -0.00765 3.12893 D36 1.04210 -0.00131 0.00074 0.00156 0.00247 1.04456 D37 1.05039 0.00056 -0.00051 0.02957 0.02916 1.07955 D38 -1.04126 -0.00039 -0.00092 0.01161 0.01067 -1.03059 D39 -3.13573 0.00010 -0.00091 0.02165 0.02078 -3.11495 Item Value Threshold Converged? Maximum Force 0.014790 0.000002 NO RMS Force 0.002599 0.000001 NO Maximum Displacement 0.163129 0.000006 NO RMS Displacement 0.032801 0.000004 NO Predicted change in Energy=-1.087588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028368 1.863088 1.238531 2 1 0 -1.426655 2.880047 1.234868 3 1 0 -1.395853 1.316960 2.109199 4 1 0 0.059972 1.880893 1.218123 5 6 0 -1.019296 -0.275399 -0.000630 6 1 0 -1.386033 -0.761397 0.905312 7 1 0 -1.411338 -0.780003 -0.886266 8 1 0 0.069347 -0.260971 -0.023167 9 6 0 -3.025232 1.154707 -0.018567 10 1 0 -3.377807 2.188362 -0.012299 11 1 0 -3.370520 0.639454 -0.917465 12 1 0 -3.379475 0.632629 0.871764 13 6 0 -1.028355 1.869290 -1.246307 14 1 0 -1.463140 1.332514 -2.100371 15 1 0 -1.431242 2.889394 -1.197973 16 8 0 0.365473 1.819638 -1.220240 17 1 0 0.732773 2.410811 -1.893882 18 7 0 -1.519039 1.152257 -0.002403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092177 0.000000 3 H 1.091496 1.791269 0.000000 4 H 1.088677 1.791270 1.797628 0.000000 5 C 2.471585 3.413098 2.669979 2.701809 0.000000 6 H 2.669623 3.656552 2.401877 3.028280 1.091522 7 H 3.412823 4.230297 3.656543 3.697779 1.092095 8 H 2.703422 3.699550 3.030456 2.475575 1.088971 9 C 2.463649 2.665211 2.684882 3.402240 2.463597 10 H 2.681463 2.416785 3.031210 3.664260 3.410694 11 H 3.410466 3.664889 3.676822 4.227314 2.684362 12 H 2.678853 2.999373 2.436044 3.675313 2.675076 13 C 2.484846 2.708598 3.420460 2.694068 2.480219 14 H 3.408637 3.676957 4.210137 3.692288 2.681659 15 H 2.674353 2.432864 3.662129 3.013024 3.408702 16 O 2.826701 3.219277 3.800016 2.458189 2.791812 17 H 3.635056 3.830456 4.663928 3.227700 3.724228 18 N 1.511938 2.127119 2.121595 2.124587 1.512597 6 7 8 9 10 6 H 0.000000 7 H 1.791853 0.000000 8 H 1.797395 1.790743 0.000000 9 C 2.685514 2.664706 3.403026 0.000000 10 H 3.675630 3.666334 4.228738 1.092150 0.000000 11 H 3.036954 2.419550 3.666499 1.092121 1.794017 12 H 2.432744 2.993285 3.673389 1.091211 1.789379 13 C 3.417296 2.700936 2.690545 2.450611 2.672921 14 H 3.663951 2.437101 3.033560 2.608765 2.959471 15 H 4.213565 3.682667 3.681948 2.634567 2.384614 16 O 3.774584 3.166501 2.418597 3.658283 3.950598 17 H 4.731568 3.974141 3.328383 4.383744 4.526224 18 N 2.122194 2.127543 2.126173 1.506283 2.128058 11 12 13 14 15 11 H 0.000000 12 H 1.789264 0.000000 13 C 2.665777 3.397546 0.000000 14 H 2.348978 3.604963 1.098449 0.000000 15 H 2.983575 3.629382 1.097847 1.799782 0.000000 16 O 3.929651 4.450854 1.394957 2.087043 2.091187 17 H 4.574725 5.265103 1.952991 2.455076 2.322992 18 N 2.127978 2.120236 1.517302 2.106439 2.110626 16 17 18 16 O 0.000000 17 H 0.968602 0.000000 18 N 2.340921 3.198798 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439886 0.738334 1.321098 2 1 0 0.441923 0.002907 2.128560 3 1 0 1.360485 1.324359 1.342015 4 1 0 -0.435464 1.381420 1.394706 5 6 0 0.425244 0.995237 -1.137055 6 1 0 1.345692 1.574922 -1.046711 7 1 0 0.416873 0.442288 -2.078782 8 1 0 -0.450449 1.638797 -1.067407 9 6 0 1.562523 -0.929768 -0.102521 10 1 0 1.528673 -1.639087 0.727245 11 1 0 1.513432 -1.457377 -1.057480 12 1 0 2.475803 -0.334885 -0.049850 13 6 0 -0.885826 -0.826563 -0.081772 14 1 0 -0.833821 -1.370264 -1.034807 15 1 0 -0.853417 -1.533630 0.757438 16 8 0 -1.956955 0.064754 -0.017438 17 1 0 -2.786189 -0.419240 0.110274 18 7 0 0.383020 0.001189 0.002258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735089 2.7188396 2.7100012 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6185923379 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= 0.996268 0.084100 -0.007634 0.017858 Ang= 9.90 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) = -289.393073167 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000250267 0.000144399 -0.000650148 2 1 0.000695466 -0.000952092 0.000493760 3 1 0.000899750 0.001058612 -0.000543559 4 1 -0.000498149 0.000195126 0.000257661 5 6 0.000444464 0.000136312 -0.000301729 6 1 0.000753271 0.000025724 -0.001187953 7 1 0.000735588 0.000077953 0.001031666 8 1 -0.000722247 -0.000383173 -0.000066113 9 6 -0.000327272 0.000410168 -0.000724666 10 1 -0.000346277 -0.001321645 0.000005489 11 1 -0.000355802 0.000634354 0.001225032 12 1 -0.000251730 0.000637507 -0.001035376 13 6 0.005186909 0.001039250 -0.002428760 14 1 -0.000021835 0.000628143 0.000463954 15 1 0.000026302 -0.000770241 -0.000304190 16 8 -0.005512398 -0.000226399 0.001152040 17 1 -0.000435233 -0.000545572 0.000993018 18 7 -0.000521076 -0.000788427 0.001619876 ------------------------------------------------------------------- Cartesian Forces: Max 0.005512398 RMS 0.001272668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005874205 RMS 0.001039928 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.17D-04 DEPred=-1.09D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.4853D-01 4.3258D-01 Trust test= 7.51D-01 RLast= 1.44D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00234 0.01296 Eigenvalues --- 0.04731 0.04870 0.05042 0.05557 0.05806 Eigenvalues --- 0.05890 0.05892 0.05902 0.05947 0.05965 Eigenvalues --- 0.06333 0.10799 0.13421 0.14288 0.14463 Eigenvalues --- 0.15486 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16394 Eigenvalues --- 0.26578 0.27626 0.28519 0.28594 0.31269 Eigenvalues --- 0.36874 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37295 Eigenvalues --- 0.38473 0.45194 0.55835 RFO step: Lambda=-2.61975532D-04 EMin= 2.27869654D-03 Quartic linear search produced a step of -0.17300. Iteration 1 RMS(Cart)= 0.01866638 RMS(Int)= 0.00020312 Iteration 2 RMS(Cart)= 0.00026258 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 -0.00114 -0.00082 -0.00105 -0.00187 2.06205 R2 2.06263 -0.00127 -0.00071 -0.00151 -0.00222 2.06040 R3 2.05730 -0.00050 -0.00022 -0.00078 -0.00100 2.05631 R4 2.85715 0.00028 -0.00016 0.00129 0.00114 2.85829 R5 2.06268 -0.00125 -0.00072 -0.00147 -0.00219 2.06049 R6 2.06376 -0.00114 -0.00080 -0.00107 -0.00187 2.06189 R7 2.05786 -0.00073 -0.00024 -0.00123 -0.00147 2.05639 R8 2.85839 0.00053 -0.00028 0.00223 0.00195 2.86034 R9 2.06386 -0.00114 -0.00077 -0.00114 -0.00190 2.06196 R10 2.06381 -0.00120 -0.00076 -0.00127 -0.00203 2.06177 R11 2.06209 -0.00107 -0.00078 -0.00096 -0.00174 2.06035 R12 2.84646 0.00129 0.00059 0.00275 0.00334 2.84980 R13 2.07577 -0.00066 -0.00145 0.00115 -0.00030 2.07546 R14 2.07463 -0.00074 -0.00136 0.00080 -0.00056 2.07407 R15 2.63609 -0.00587 0.00228 -0.01558 -0.01330 2.62279 R16 2.86728 -0.00008 -0.00524 0.00979 0.00455 2.87183 R17 1.83039 -0.00119 -0.00062 -0.00059 -0.00121 1.82918 A1 1.92387 -0.00064 0.00120 -0.00447 -0.00329 1.92058 A2 1.92759 -0.00048 0.00046 -0.00409 -0.00362 1.92397 A3 1.89301 0.00065 -0.00043 0.00433 0.00389 1.89690 A4 1.93876 -0.00059 -0.00002 -0.00342 -0.00344 1.93531 A5 1.88620 0.00101 -0.00007 0.00564 0.00557 1.89177 A6 1.89308 0.00014 -0.00122 0.00255 0.00133 1.89441 A7 1.92488 -0.00058 0.00112 -0.00432 -0.00321 1.92167 A8 1.93795 -0.00051 0.00003 -0.00285 -0.00282 1.93513 A9 1.88621 0.00080 -0.00009 0.00465 0.00455 1.89076 A10 1.92646 -0.00053 0.00057 -0.00448 -0.00392 1.92254 A11 1.89289 0.00063 -0.00041 0.00403 0.00361 1.89650 A12 1.89416 0.00027 -0.00130 0.00350 0.00220 1.89636 A13 1.92749 -0.00077 0.00057 -0.00464 -0.00408 1.92341 A14 1.92126 -0.00073 0.00127 -0.00630 -0.00504 1.91622 A15 1.90105 0.00083 -0.00074 0.00564 0.00489 1.90594 A16 1.92111 -0.00073 0.00127 -0.00625 -0.00499 1.91613 A17 1.90097 0.00086 -0.00074 0.00588 0.00512 1.90610 A18 1.89134 0.00060 -0.00174 0.00616 0.00441 1.89575 A19 1.92095 -0.00067 0.00312 -0.00568 -0.00252 1.91843 A20 1.97429 0.00148 0.00055 0.00484 0.00540 1.97969 A21 1.85301 0.00135 0.00248 0.00106 0.00359 1.85661 A22 1.98115 0.00127 0.00043 0.00131 0.00175 1.98290 A23 1.85911 0.00115 0.00195 -0.00074 0.00126 1.86037 A24 1.86606 -0.00471 -0.00893 -0.00094 -0.00984 1.85621 A25 1.92216 0.00003 -0.00499 0.00937 0.00439 1.92655 A26 1.91300 0.00003 -0.00029 -0.00127 -0.00159 1.91141 A27 1.90981 0.00048 0.00178 0.00478 0.00657 1.91637 A28 1.92382 -0.00071 -0.00248 -0.00551 -0.00801 1.91582 A29 1.90913 0.00030 0.00184 0.00437 0.00621 1.91534 A30 1.91787 -0.00041 -0.00208 -0.00386 -0.00595 1.91192 A31 1.89000 0.00033 0.00124 0.00164 0.00289 1.89289 D1 -3.10912 -0.00060 -0.00622 -0.00048 -0.00670 -3.11582 D2 -1.01562 0.00008 -0.00303 0.00704 0.00400 -1.01162 D3 1.06102 0.00035 -0.00194 0.00865 0.00670 1.06772 D4 -1.02348 -0.00043 -0.00508 -0.00017 -0.00524 -1.02872 D5 1.07002 0.00025 -0.00188 0.00734 0.00546 1.07548 D6 -3.13653 0.00052 -0.00079 0.00896 0.00816 -3.12837 D7 1.08004 -0.00048 -0.00584 0.00046 -0.00537 1.07467 D8 -3.10965 0.00021 -0.00264 0.00798 0.00534 -3.10432 D9 -1.03302 0.00047 -0.00155 0.00959 0.00803 -1.02498 D10 1.02231 0.00059 0.00481 0.00965 0.01446 1.03676 D11 -1.07160 -0.00020 0.00165 0.00189 0.00353 -1.06807 D12 3.13895 -0.00054 0.00028 -0.00044 -0.00016 3.13879 D13 3.10909 0.00071 0.00586 0.00940 0.01527 3.12435 D14 1.01518 -0.00008 0.00270 0.00164 0.00434 1.01952 D15 -1.05746 -0.00042 0.00134 -0.00070 0.00065 -1.05681 D16 -1.08087 0.00059 0.00556 0.00837 0.01393 -1.06694 D17 3.10841 -0.00020 0.00240 0.00060 0.00300 3.11141 D18 1.03578 -0.00054 0.00104 -0.00173 -0.00069 1.03508 D19 1.03851 -0.00033 -0.00027 0.00320 0.00293 1.04144 D20 3.13438 0.00019 0.00164 0.00725 0.00889 -3.13992 D21 -1.05895 0.00006 0.00095 0.00609 0.00703 -1.05191 D22 -3.14137 -0.00025 -0.00046 0.00447 0.00401 -3.13736 D23 -1.04550 0.00027 0.00145 0.00851 0.00997 -1.03553 D24 1.04436 0.00014 0.00076 0.00736 0.00812 1.05247 D25 -1.05154 -0.00028 -0.00036 0.00394 0.00357 -1.04796 D26 1.04433 0.00023 0.00155 0.00798 0.00953 1.05386 D27 3.13419 0.00011 0.00086 0.00682 0.00768 -3.14132 D28 1.30415 0.00078 0.00269 0.00560 0.00832 1.31246 D29 -0.90080 -0.00064 -0.00252 0.00821 0.00566 -0.89513 D30 -2.94557 0.00028 0.00049 0.00898 0.00946 -2.93610 D31 -3.09126 -0.00057 -0.00773 -0.02877 -0.03648 -3.12774 D32 1.08178 0.00011 -0.00453 -0.02116 -0.02568 1.05610 D33 -1.00258 -0.00021 -0.00628 -0.02519 -0.03146 -1.03404 D34 -1.04412 -0.00014 -0.00188 -0.03514 -0.03702 -1.08114 D35 3.12893 0.00055 0.00132 -0.02753 -0.02622 3.10271 D36 1.04456 0.00023 -0.00043 -0.03156 -0.03200 1.01256 D37 1.07955 -0.00056 -0.00505 -0.03450 -0.03954 1.04001 D38 -1.03059 0.00013 -0.00185 -0.02689 -0.02874 -1.05933 D39 -3.11495 -0.00019 -0.00360 -0.03092 -0.03452 3.13371 Item Value Threshold Converged? Maximum Force 0.005874 0.000002 NO RMS Force 0.001040 0.000001 NO Maximum Displacement 0.076080 0.000006 NO RMS Displacement 0.018670 0.000004 NO Predicted change in Energy=-1.548019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017955 1.862221 1.230210 2 1 0 -1.409118 2.880888 1.230700 3 1 0 -1.374703 1.324558 2.109099 4 1 0 0.069659 1.876718 1.199304 5 6 0 -1.022405 -0.278668 -0.004720 6 1 0 -1.386432 -0.770943 0.897526 7 1 0 -1.410070 -0.784516 -0.890352 8 1 0 0.065478 -0.264890 -0.026873 9 6 0 -3.032700 1.158637 -0.016018 10 1 0 -3.385117 2.191299 -0.016917 11 1 0 -3.387711 0.638576 -0.907018 12 1 0 -3.391323 0.646959 0.877463 13 6 0 -1.028974 1.863435 -1.250117 14 1 0 -1.438558 1.311570 -2.106810 15 1 0 -1.452185 2.875676 -1.220496 16 8 0 0.357394 1.838520 -1.189435 17 1 0 0.734663 2.433057 -1.853622 18 7 0 -1.524731 1.149176 -0.003695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091188 0.000000 3 H 1.090319 1.787438 0.000000 4 H 1.088150 1.787771 1.794098 0.000000 5 C 2.471534 3.414470 2.676317 2.699623 0.000000 6 H 2.679554 3.667068 2.420572 3.036673 1.090366 7 H 3.414052 4.234861 3.666898 3.693024 1.091105 8 H 2.697904 3.694840 3.027018 2.467795 1.088195 9 C 2.471298 2.675159 2.700483 3.408414 2.471287 10 H 2.695751 2.436524 3.051712 3.676089 3.418084 11 H 3.417718 3.675954 3.690493 4.233557 2.692611 12 H 2.689641 3.007383 2.458215 3.687043 2.691989 13 C 2.480352 2.708168 3.419685 2.684555 2.477835 14 H 3.408200 3.688170 4.216412 3.677568 2.668488 15 H 2.687305 2.451580 3.673986 3.028095 3.407743 16 O 2.783313 3.172404 3.760936 2.406310 2.791036 17 H 3.592707 3.782776 4.623997 3.173658 3.722792 18 N 1.512540 2.129771 2.125362 2.125701 1.513628 6 7 8 9 10 6 H 0.000000 7 H 1.788086 0.000000 8 H 1.794058 1.786854 0.000000 9 C 2.695930 2.678288 3.409582 0.000000 10 H 3.688608 3.676843 4.235513 1.091142 0.000000 11 H 3.041093 2.436500 3.676333 1.091044 1.789759 12 H 2.455694 3.016563 3.687650 1.090291 1.784641 13 C 3.417616 2.699316 2.687735 2.456554 2.679493 14 H 3.655902 2.423667 3.012224 2.633645 2.988423 15 H 4.217603 3.675292 3.686624 2.626217 2.377645 16 O 3.769036 3.177058 2.420971 3.651285 3.937720 17 H 4.725831 3.985040 3.326220 4.381091 4.517136 18 N 2.125602 2.130369 2.128117 1.508049 2.132424 11 12 13 14 15 11 H 0.000000 12 H 1.784505 0.000000 13 C 2.679858 3.403983 0.000000 14 H 2.385712 3.627794 1.098288 0.000000 15 H 2.974751 3.623378 1.097550 1.797822 0.000000 16 O 3.942770 4.443508 1.387919 2.084394 2.085961 17 H 4.594582 5.260488 1.949129 2.458602 2.319281 18 N 2.132463 2.124342 1.519707 2.111135 2.113450 16 17 18 16 O 0.000000 17 H 0.967962 0.000000 18 N 2.328856 3.189897 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396152 0.724524 1.331169 2 1 0 0.387116 -0.016523 2.132080 3 1 0 1.303997 1.325627 1.388511 4 1 0 -0.489886 1.353422 1.390295 5 6 0 0.434416 1.012825 -1.123194 6 1 0 1.345857 1.601608 -1.015912 7 1 0 0.443839 0.476885 -2.073556 8 1 0 -0.447078 1.647711 -1.059516 9 6 0 1.575986 -0.919091 -0.087927 10 1 0 1.530995 -1.644603 0.725828 11 1 0 1.561119 -1.431654 -1.050962 12 1 0 2.484697 -0.322897 -0.001143 13 6 0 -0.878854 -0.832636 -0.118576 14 1 0 -0.822535 -1.340860 -1.090570 15 1 0 -0.845292 -1.571602 0.692238 16 8 0 -1.942836 0.053089 -0.019809 17 1 0 -2.773816 -0.429715 0.095618 18 7 0 0.385354 0.002022 0.002390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679936 2.7311079 2.7211708 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8405317124 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.006929 0.007088 -0.004189 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.393222017 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000110992 0.000158749 0.000052520 2 1 0.000100633 -0.000383339 -0.000033503 3 1 0.000109536 0.000130016 -0.000343731 4 1 -0.000433133 -0.000009771 -0.000003851 5 6 -0.000224919 0.000071511 -0.000124869 6 1 0.000257349 0.000161540 -0.000293585 7 1 0.000063379 0.000213040 0.000363386 8 1 -0.000184412 0.000162492 0.000012567 9 6 0.000210545 -0.000027912 -0.000121466 10 1 0.000294108 -0.000372997 0.000045111 11 1 0.000283479 0.000185558 0.000236737 12 1 0.000249967 0.000081815 -0.000251476 13 6 0.001146454 0.000981441 -0.000962430 14 1 -0.000235633 0.000193286 0.000489364 15 1 -0.000143570 -0.000449378 -0.000028059 16 8 -0.000547459 -0.000294743 -0.000490176 17 1 -0.000130684 -0.000319533 0.000557829 18 7 -0.000704647 -0.000481773 0.000895633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146454 RMS 0.000384019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037882 RMS 0.000267421 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-04 DEPred=-1.55D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3196D-01 Trust test= 9.62D-01 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00301 0.01277 Eigenvalues --- 0.04692 0.04737 0.04925 0.05735 0.05765 Eigenvalues --- 0.05843 0.05864 0.05874 0.05906 0.05917 Eigenvalues --- 0.06257 0.10371 0.13377 0.14257 0.14471 Eigenvalues --- 0.15139 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16059 0.17131 Eigenvalues --- 0.24771 0.27517 0.28519 0.28782 0.33708 Eigenvalues --- 0.36604 0.36933 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37298 Eigenvalues --- 0.37394 0.42080 0.55465 RFO step: Lambda=-1.00924826D-04 EMin= 2.28363991D-03 Quartic linear search produced a step of -0.07747. Iteration 1 RMS(Cart)= 0.02289435 RMS(Int)= 0.00038738 Iteration 2 RMS(Cart)= 0.00043484 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 -0.00039 0.00014 -0.00142 -0.00128 2.06077 R2 2.06040 -0.00038 0.00017 -0.00156 -0.00139 2.05902 R3 2.05631 -0.00043 0.00008 -0.00136 -0.00128 2.05503 R4 2.85829 -0.00043 -0.00009 -0.00092 -0.00101 2.85727 R5 2.06049 -0.00040 0.00017 -0.00160 -0.00143 2.05906 R6 2.06189 -0.00042 0.00014 -0.00148 -0.00134 2.06055 R7 2.05639 -0.00018 0.00011 -0.00093 -0.00081 2.05558 R8 2.86034 -0.00060 -0.00015 -0.00112 -0.00127 2.85908 R9 2.06196 -0.00045 0.00015 -0.00158 -0.00144 2.06052 R10 2.06177 -0.00037 0.00016 -0.00146 -0.00130 2.06047 R11 2.06035 -0.00033 0.00013 -0.00122 -0.00109 2.05927 R12 2.84980 -0.00104 -0.00026 -0.00223 -0.00249 2.84731 R13 2.07546 -0.00039 0.00002 -0.00057 -0.00055 2.07491 R14 2.07407 -0.00036 0.00004 -0.00063 -0.00059 2.07348 R15 2.62279 -0.00066 0.00103 -0.00764 -0.00661 2.61618 R16 2.87183 0.00044 -0.00035 0.00481 0.00446 2.87629 R17 1.82918 -0.00063 0.00009 -0.00132 -0.00122 1.82796 A1 1.92058 0.00006 0.00025 -0.00144 -0.00119 1.91940 A2 1.92397 0.00004 0.00028 -0.00127 -0.00099 1.92298 A3 1.89690 -0.00006 -0.00030 0.00138 0.00108 1.89798 A4 1.93531 0.00004 0.00027 -0.00118 -0.00091 1.93440 A5 1.89177 -0.00009 -0.00043 0.00168 0.00125 1.89302 A6 1.89441 0.00000 -0.00010 0.00097 0.00087 1.89528 A7 1.92167 0.00000 0.00025 -0.00120 -0.00096 1.92071 A8 1.93513 0.00002 0.00022 -0.00138 -0.00116 1.93396 A9 1.89076 0.00014 -0.00035 0.00267 0.00232 1.89308 A10 1.92254 0.00013 0.00030 -0.00106 -0.00076 1.92179 A11 1.89650 -0.00004 -0.00028 0.00154 0.00126 1.89775 A12 1.89636 -0.00026 -0.00017 -0.00043 -0.00060 1.89576 A13 1.92341 0.00017 0.00032 -0.00089 -0.00057 1.92284 A14 1.91622 0.00016 0.00039 -0.00145 -0.00106 1.91515 A15 1.90594 -0.00016 -0.00038 0.00127 0.00089 1.90684 A16 1.91613 0.00016 0.00039 -0.00152 -0.00113 1.91499 A17 1.90610 -0.00019 -0.00040 0.00119 0.00079 1.90689 A18 1.89575 -0.00015 -0.00034 0.00147 0.00113 1.89688 A19 1.91843 -0.00011 0.00019 -0.00299 -0.00281 1.91562 A20 1.97969 0.00026 -0.00042 0.00256 0.00213 1.98183 A21 1.85661 -0.00013 -0.00028 -0.00221 -0.00249 1.85412 A22 1.98290 0.00056 -0.00014 0.00598 0.00585 1.98875 A23 1.86037 0.00005 -0.00010 0.00001 -0.00009 1.86028 A24 1.85621 -0.00071 0.00076 -0.00411 -0.00335 1.85287 A25 1.92655 0.00023 -0.00034 0.00469 0.00435 1.93090 A26 1.91141 0.00006 0.00012 -0.00012 0.00001 1.91142 A27 1.91637 -0.00010 -0.00051 0.00214 0.00163 1.91800 A28 1.91582 0.00011 0.00062 -0.00156 -0.00094 1.91488 A29 1.91534 0.00008 -0.00048 0.00220 0.00172 1.91706 A30 1.91192 -0.00021 0.00046 -0.00376 -0.00330 1.90862 A31 1.89289 0.00006 -0.00022 0.00109 0.00087 1.89375 D1 -3.11582 -0.00006 0.00052 0.00327 0.00379 -3.11203 D2 -1.01162 0.00002 -0.00031 0.00725 0.00694 -1.00468 D3 1.06772 0.00009 -0.00052 0.00894 0.00842 1.07614 D4 -1.02872 -0.00007 0.00041 0.00331 0.00371 -1.02501 D5 1.07548 0.00001 -0.00042 0.00728 0.00686 1.08234 D6 -3.12837 0.00008 -0.00063 0.00897 0.00834 -3.12002 D7 1.07467 -0.00007 0.00042 0.00343 0.00385 1.07852 D8 -3.10432 0.00000 -0.00041 0.00741 0.00700 -3.09732 D9 -1.02498 0.00008 -0.00062 0.00910 0.00848 -1.01650 D10 1.03676 -0.00010 -0.00112 -0.01173 -0.01285 1.02391 D11 -1.06807 -0.00007 -0.00027 -0.01567 -0.01594 -1.08401 D12 3.13879 -0.00006 0.00001 -0.01605 -0.01604 3.12275 D13 3.12435 -0.00004 -0.00118 -0.01075 -0.01194 3.11242 D14 1.01952 -0.00001 -0.00034 -0.01469 -0.01503 1.00449 D15 -1.05681 0.00000 -0.00005 -0.01507 -0.01512 -1.07193 D16 -1.06694 -0.00005 -0.00108 -0.01139 -0.01247 -1.07941 D17 3.11141 -0.00002 -0.00023 -0.01532 -0.01556 3.09585 D18 1.03508 -0.00001 0.00005 -0.01570 -0.01565 1.01943 D19 1.04144 -0.00001 -0.00023 -0.01010 -0.01033 1.03111 D20 -3.13992 0.00005 -0.00069 -0.00752 -0.00821 3.13506 D21 -1.05191 -0.00012 -0.00054 -0.01014 -0.01068 -1.06259 D22 -3.13736 -0.00002 -0.00031 -0.00969 -0.01000 3.13583 D23 -1.03553 0.00005 -0.00077 -0.00710 -0.00788 -1.04341 D24 1.05247 -0.00012 -0.00063 -0.00972 -0.01035 1.04212 D25 -1.04796 -0.00002 -0.00028 -0.00996 -0.01024 -1.05820 D26 1.05386 0.00005 -0.00074 -0.00738 -0.00812 1.04575 D27 -3.14132 -0.00013 -0.00059 -0.00999 -0.01059 3.13128 D28 1.31246 0.00041 -0.00064 0.01062 0.00998 1.32245 D29 -0.89513 -0.00013 -0.00044 0.00741 0.00697 -0.88817 D30 -2.93610 -0.00005 -0.00073 0.00674 0.00600 -2.93010 D31 -3.12774 0.00017 0.00283 0.04542 0.04825 -3.07949 D32 1.05610 0.00016 0.00199 0.04888 0.05087 1.10697 D33 -1.03404 0.00015 0.00244 0.04776 0.05020 -0.98384 D34 -1.08114 0.00000 0.00287 0.04091 0.04378 -1.03736 D35 3.10271 -0.00001 0.00203 0.04437 0.04640 -3.13408 D36 1.01256 -0.00002 0.00248 0.04325 0.04573 1.05829 D37 1.04001 0.00031 0.00306 0.04573 0.04879 1.08880 D38 -1.05933 0.00029 0.00223 0.04919 0.05141 -1.00792 D39 3.13371 0.00029 0.00267 0.04807 0.05074 -3.09873 Item Value Threshold Converged? Maximum Force 0.001038 0.000002 NO RMS Force 0.000267 0.000001 NO Maximum Displacement 0.087954 0.000006 NO RMS Displacement 0.022899 0.000004 NO Predicted change in Energy=-5.353973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027540 1.867245 1.233776 2 1 0 -1.428836 2.881225 1.238361 3 1 0 -1.377272 1.324589 2.111505 4 1 0 0.059173 1.894033 1.203234 5 6 0 -1.013999 -0.270760 -0.004122 6 1 0 -1.363069 -0.765107 0.901979 7 1 0 -1.405611 -0.782540 -0.883717 8 1 0 0.073011 -0.248061 -0.037648 9 6 0 -3.033646 1.153107 -0.020160 10 1 0 -3.392961 2.182548 -0.011390 11 1 0 -3.382343 0.640812 -0.917289 12 1 0 -3.393906 0.630161 0.865403 13 6 0 -1.028237 1.870879 -1.247249 14 1 0 -1.474121 1.346887 -2.102945 15 1 0 -1.418126 2.895199 -1.195407 16 8 0 0.353485 1.792984 -1.209752 17 1 0 0.746239 2.386513 -1.864856 18 7 0 -1.527029 1.152559 -0.001494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090511 0.000000 3 H 1.089586 1.785541 0.000000 4 H 1.087473 1.786044 1.792372 0.000000 5 C 2.470555 3.413336 2.674507 2.701062 0.000000 6 H 2.674312 3.662406 2.414536 3.030602 1.089609 7 H 3.412928 4.234020 3.662261 3.696620 1.090397 8 H 2.702268 3.698131 3.032393 2.475590 1.087764 9 C 2.471196 2.673141 2.704991 3.407520 2.471159 10 H 2.691667 2.430600 3.050538 3.670938 3.417343 11 H 3.417062 3.671848 3.696141 4.232164 2.697015 12 H 2.695508 3.011294 2.470185 3.692595 2.689180 13 C 2.481027 2.712846 3.420744 2.681019 2.476325 14 H 3.406452 3.677033 4.215623 3.685266 2.689526 15 H 2.666491 2.433832 3.661169 2.989687 3.406725 16 O 2.807770 3.217793 3.774342 2.432968 2.753651 17 H 3.607971 3.821734 4.631246 3.182417 3.690782 18 N 1.512004 2.129594 2.125274 2.125368 1.512958 6 7 8 9 10 6 H 0.000000 7 H 1.786288 0.000000 8 H 1.792362 1.785448 0.000000 9 C 2.705681 2.672631 3.408063 0.000000 10 H 3.693694 3.674542 4.233381 1.090382 0.000000 11 H 3.060035 2.436089 3.674689 1.090356 1.788215 12 H 2.464226 3.001410 3.688670 1.089716 1.782883 13 C 3.417560 2.704663 2.676899 2.458172 2.686337 14 H 3.674564 2.454724 3.033633 2.609150 2.958865 15 H 4.218993 3.690945 3.666603 2.650659 2.410341 16 O 3.734941 3.135927 2.370307 3.646536 3.952682 17 H 4.694386 3.954237 3.276111 4.383119 4.539815 18 N 2.126167 2.130180 2.126775 1.506733 2.131356 11 12 13 14 15 11 H 0.000000 12 H 1.782761 0.000000 13 C 2.676520 3.405741 0.000000 14 H 2.354917 3.606988 1.097997 0.000000 15 H 3.002959 3.644316 1.097239 1.795559 0.000000 16 O 3.920388 4.438621 1.384424 2.082532 2.086550 17 H 4.581545 5.261168 1.948354 2.463232 2.321940 18 N 2.131374 2.123591 1.522065 2.111080 2.115203 16 17 18 16 O 0.000000 17 H 0.967314 0.000000 18 N 2.325158 3.187869 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428989 0.748000 1.317163 2 1 0 0.453449 0.022525 2.130983 3 1 0 1.329875 1.360529 1.337396 4 1 0 -0.461608 1.367371 1.393411 5 6 0 0.394191 0.992904 -1.140977 6 1 0 1.295302 1.600735 -1.064913 7 1 0 0.393396 0.441721 -2.081807 8 1 0 -0.497014 1.612511 -1.069758 9 6 0 1.577931 -0.913562 -0.106195 10 1 0 1.566575 -1.618619 0.725489 11 1 0 1.533826 -1.449971 -1.054455 12 1 0 2.485549 -0.311819 -0.065986 13 6 0 -0.878877 -0.840686 -0.068860 14 1 0 -0.820208 -1.403264 -1.009956 15 1 0 -0.841649 -1.534075 0.780704 16 8 0 -1.938121 0.049484 -0.021658 17 1 0 -2.770957 -0.419350 0.127585 18 7 0 0.386432 0.002272 0.002540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5708409 2.7361059 2.7262928 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0190859657 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.009771 -0.008927 -0.002164 Ang= 1.54 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) = -289.393222321 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000292275 0.000124573 -0.000130634 2 1 -0.000174296 0.000009189 -0.000139373 3 1 0.000008296 -0.000171348 0.000053736 4 1 0.000247609 -0.000225691 -0.000181015 5 6 -0.000015222 -0.000356882 -0.000007186 6 1 -0.000246466 0.000174044 0.000171087 7 1 -0.000107948 0.000147669 -0.000162818 8 1 -0.000132002 0.000044822 0.000091426 9 6 0.000036409 -0.000021473 0.000160939 10 1 0.000204283 0.000220556 -0.000062180 11 1 0.000231545 -0.000089178 -0.000091391 12 1 0.000211956 -0.000044034 0.000204137 13 6 -0.001260949 -0.000090316 -0.000346046 14 1 0.000030848 -0.000120056 0.000159659 15 1 -0.000015168 -0.000125402 0.000078951 16 8 0.001523760 0.000390104 -0.000201836 17 1 -0.000023390 0.000183729 0.000171140 18 7 -0.000226993 -0.000050307 0.000231405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523760 RMS 0.000317053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464616 RMS 0.000275872 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.04D-07 DEPred=-5.35D-05 R= 5.68D-03 Trust test= 5.68D-03 RLast= 1.57D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00230 0.00553 0.01184 Eigenvalues --- 0.04634 0.04823 0.04884 0.05729 0.05830 Eigenvalues --- 0.05836 0.05861 0.05871 0.05884 0.05979 Eigenvalues --- 0.06210 0.09913 0.13359 0.14355 0.14520 Eigenvalues --- 0.14965 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16055 0.16266 0.17441 Eigenvalues --- 0.23230 0.27515 0.28565 0.28729 0.34682 Eigenvalues --- 0.35941 0.37151 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37261 0.37306 Eigenvalues --- 0.37372 0.44668 0.55408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.53498602D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49818 0.50182 Iteration 1 RMS(Cart)= 0.01292036 RMS(Int)= 0.00010382 Iteration 2 RMS(Cart)= 0.00013933 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 0.00007 0.00064 -0.00060 0.00004 2.06081 R2 2.05902 0.00013 0.00070 -0.00056 0.00014 2.05916 R3 2.05503 0.00025 0.00064 -0.00041 0.00023 2.05526 R4 2.85727 -0.00052 0.00051 -0.00159 -0.00108 2.85619 R5 2.05906 0.00014 0.00072 -0.00057 0.00015 2.05921 R6 2.06055 0.00010 0.00067 -0.00060 0.00007 2.06062 R7 2.05558 -0.00013 0.00041 -0.00056 -0.00015 2.05542 R8 2.85908 -0.00018 0.00064 -0.00127 -0.00064 2.85844 R9 2.06052 0.00014 0.00072 -0.00060 0.00012 2.06064 R10 2.06047 0.00004 0.00065 -0.00063 0.00002 2.06050 R11 2.05927 0.00012 0.00054 -0.00043 0.00011 2.05938 R12 2.84731 -0.00069 0.00125 -0.00292 -0.00167 2.84564 R13 2.07491 -0.00008 0.00028 -0.00055 -0.00027 2.07464 R14 2.07348 -0.00011 0.00030 -0.00057 -0.00028 2.07320 R15 2.61618 0.00146 0.00332 -0.00094 0.00238 2.61856 R16 2.87629 0.00031 -0.00224 0.00241 0.00017 2.87646 R17 1.82796 -0.00001 0.00061 -0.00071 -0.00009 1.82786 A1 1.91940 0.00015 0.00059 0.00030 0.00090 1.92030 A2 1.92298 0.00029 0.00050 0.00074 0.00123 1.92421 A3 1.89798 -0.00020 -0.00054 -0.00018 -0.00072 1.89725 A4 1.93440 0.00012 0.00046 -0.00019 0.00027 1.93467 A5 1.89302 -0.00003 -0.00063 0.00010 -0.00053 1.89250 A6 1.89528 -0.00035 -0.00044 -0.00079 -0.00123 1.89405 A7 1.92071 0.00026 0.00048 0.00033 0.00081 1.92152 A8 1.93396 0.00018 0.00058 0.00009 0.00067 1.93463 A9 1.89308 -0.00042 -0.00117 -0.00035 -0.00151 1.89157 A10 1.92179 0.00015 0.00038 0.00062 0.00100 1.92279 A11 1.89775 -0.00025 -0.00063 -0.00035 -0.00098 1.89677 A12 1.89576 0.00006 0.00030 -0.00038 -0.00008 1.89569 A13 1.92284 0.00026 0.00029 0.00080 0.00108 1.92392 A14 1.91515 0.00027 0.00053 0.00073 0.00126 1.91641 A15 1.90684 -0.00028 -0.00045 -0.00082 -0.00127 1.90556 A16 1.91499 0.00028 0.00057 0.00075 0.00132 1.91631 A17 1.90689 -0.00027 -0.00040 -0.00084 -0.00124 1.90565 A18 1.89688 -0.00028 -0.00056 -0.00065 -0.00121 1.89566 A19 1.91562 0.00016 0.00141 -0.00109 0.00032 1.91594 A20 1.98183 0.00002 -0.00107 0.00230 0.00123 1.98306 A21 1.85412 -0.00023 0.00125 -0.00160 -0.00035 1.85377 A22 1.98875 -0.00038 -0.00293 0.00168 -0.00125 1.98750 A23 1.86028 -0.00042 0.00004 -0.00176 -0.00171 1.85857 A24 1.85287 0.00085 0.00168 -0.00002 0.00165 1.85452 A25 1.93090 -0.00005 -0.00218 0.00171 -0.00047 1.93042 A26 1.91142 0.00004 0.00000 0.00053 0.00052 1.91194 A27 1.91800 0.00007 -0.00082 -0.00019 -0.00101 1.91700 A28 1.91488 -0.00018 0.00047 -0.00034 0.00013 1.91501 A29 1.91706 -0.00025 -0.00086 -0.00048 -0.00134 1.91571 A30 1.90862 0.00035 0.00166 0.00047 0.00213 1.91075 A31 1.89375 -0.00003 -0.00043 0.00001 -0.00043 1.89332 D1 -3.11203 0.00020 -0.00190 0.00622 0.00432 -3.10771 D2 -1.00468 -0.00004 -0.00348 0.00584 0.00235 -1.00232 D3 1.07614 -0.00015 -0.00423 0.00552 0.00129 1.07744 D4 -1.02501 0.00025 -0.00186 0.00653 0.00467 -1.02034 D5 1.08234 0.00001 -0.00344 0.00615 0.00271 1.08505 D6 -3.12002 -0.00010 -0.00419 0.00584 0.00165 -3.11838 D7 1.07852 0.00017 -0.00193 0.00590 0.00397 1.08248 D8 -3.09732 -0.00007 -0.00351 0.00552 0.00201 -3.09531 D9 -1.01650 -0.00018 -0.00426 0.00520 0.00095 -1.01555 D10 1.02391 0.00004 0.00645 -0.00110 0.00535 1.02926 D11 -1.08401 0.00009 0.00800 -0.00090 0.00710 -1.07691 D12 3.12275 0.00007 0.00805 -0.00090 0.00714 3.12990 D13 3.11242 -0.00003 0.00599 -0.00111 0.00488 3.11730 D14 1.00449 0.00002 0.00754 -0.00090 0.00664 1.01113 D15 -1.07193 0.00000 0.00759 -0.00091 0.00668 -1.06525 D16 -1.07941 0.00004 0.00626 -0.00078 0.00547 -1.07393 D17 3.09585 0.00009 0.00781 -0.00058 0.00723 3.10308 D18 1.01943 0.00007 0.00785 -0.00059 0.00727 1.02670 D19 1.03111 0.00000 0.00518 0.00009 0.00528 1.03639 D20 3.13506 -0.00007 0.00412 0.00032 0.00444 3.13950 D21 -1.06259 0.00019 0.00536 0.00062 0.00598 -1.05662 D22 3.13583 -0.00002 0.00502 0.00005 0.00507 3.14090 D23 -1.04341 -0.00008 0.00395 0.00028 0.00423 -1.03918 D24 1.04212 0.00018 0.00519 0.00058 0.00577 1.04789 D25 -1.05820 0.00000 0.00514 0.00008 0.00522 -1.05298 D26 1.04575 -0.00007 0.00407 0.00031 0.00438 1.05012 D27 3.13128 0.00019 0.00531 0.00060 0.00592 3.13719 D28 1.32245 0.00003 -0.00501 0.01013 0.00511 1.32756 D29 -0.88817 0.00011 -0.00350 0.00817 0.00468 -0.88349 D30 -2.93010 0.00029 -0.00301 0.00941 0.00640 -2.92370 D31 -3.07949 0.00005 -0.02421 0.00032 -0.02389 -3.10338 D32 1.10697 -0.00011 -0.02553 -0.00040 -0.02593 1.08104 D33 -0.98384 0.00001 -0.02519 -0.00011 -0.02530 -1.00914 D34 -1.03736 -0.00008 -0.02197 -0.00254 -0.02451 -1.06187 D35 -3.13408 -0.00024 -0.02328 -0.00327 -0.02656 3.12255 D36 1.05829 -0.00012 -0.02295 -0.00297 -0.02592 1.03237 D37 1.08880 -0.00030 -0.02448 -0.00151 -0.02600 1.06281 D38 -1.00792 -0.00046 -0.02580 -0.00224 -0.02804 -1.03595 D39 -3.09873 -0.00034 -0.02546 -0.00194 -0.02740 -3.12613 Item Value Threshold Converged? Maximum Force 0.001465 0.000002 NO RMS Force 0.000276 0.000001 NO Maximum Displacement 0.055316 0.000006 NO RMS Displacement 0.012927 0.000004 NO Predicted change in Energy=-3.291546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022718 1.864348 1.230645 2 1 0 -1.423104 2.878711 1.235257 3 1 0 -1.370950 1.321753 2.109100 4 1 0 0.064063 1.888790 1.196423 5 6 0 -1.020236 -0.275355 -0.003815 6 1 0 -1.376623 -0.767034 0.900984 7 1 0 -1.411410 -0.783967 -0.885487 8 1 0 0.066934 -0.258052 -0.032353 9 6 0 -3.031720 1.156307 -0.018035 10 1 0 -3.385868 2.187635 -0.014970 11 1 0 -3.383072 0.639613 -0.911612 12 1 0 -3.390716 0.640033 0.872016 13 6 0 -1.027881 1.866412 -1.250096 14 1 0 -1.456736 1.327312 -2.104927 15 1 0 -1.437133 2.883503 -1.209502 16 8 0 0.355975 1.816260 -1.199663 17 1 0 0.742367 2.415785 -1.853014 18 7 0 -1.525961 1.150219 -0.002723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 H 1.089660 1.786180 0.000000 4 H 1.087595 1.786929 1.792700 0.000000 5 C 2.470268 3.412584 2.671734 2.701814 0.000000 6 H 2.675462 3.661332 2.413009 3.035830 1.089688 7 H 3.412135 4.232363 3.661044 3.695267 1.090435 8 H 2.699461 3.696800 3.024751 2.473627 1.087683 9 C 2.469131 2.669281 2.703744 3.405189 2.468993 10 H 2.690827 2.427570 3.053083 3.668625 3.415064 11 H 3.414748 3.669343 3.693054 4.229302 2.691515 12 H 2.689791 3.002519 2.464665 3.687836 2.687785 13 C 2.480747 2.712550 3.420314 2.679234 2.477992 14 H 3.406291 3.683042 4.214904 3.677908 2.678386 15 H 2.676702 2.444804 3.668319 3.005249 3.406740 16 O 2.794548 3.197304 3.764932 2.414891 2.774682 17 H 3.595631 3.800129 4.621836 3.168105 3.710600 18 N 1.511432 2.128580 2.124440 2.124056 1.512621 6 7 8 9 10 6 H 0.000000 7 H 1.786890 0.000000 8 H 1.792774 1.786036 0.000000 9 C 2.698738 2.672553 3.406211 0.000000 10 H 3.688646 3.672425 4.231257 1.090444 0.000000 11 H 3.047950 2.432018 3.671708 1.090367 1.788952 12 H 2.457081 3.005702 3.685076 1.089775 1.783772 13 C 3.418158 2.702692 2.682325 2.457151 2.681199 14 H 3.664452 2.438563 3.021674 2.620102 2.971469 15 H 4.217136 3.681846 3.676584 2.635433 2.389291 16 O 3.753401 3.159673 2.397692 3.648048 3.942436 17 H 4.712215 3.976592 3.304607 4.381457 4.524687 18 N 2.124817 2.129195 2.126364 1.505849 2.129703 11 12 13 14 15 11 H 0.000000 12 H 1.783645 0.000000 13 C 2.677038 3.404461 0.000000 14 H 2.368058 3.615912 1.097854 0.000000 15 H 2.985039 3.630753 1.097092 1.795523 0.000000 16 O 3.930386 4.439938 1.385682 2.084345 2.086706 17 H 4.589147 5.259417 1.949128 2.466636 2.320149 18 N 2.129708 2.121973 1.522155 2.110786 2.113878 16 17 18 16 O 0.000000 17 H 0.967264 0.000000 18 N 2.327651 3.189130 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411163 0.707134 1.339214 2 1 0 0.422265 -0.043314 2.130394 3 1 0 1.312953 1.316653 1.390392 4 1 0 -0.479478 1.326086 1.419957 5 6 0 0.418778 1.025762 -1.110407 6 1 0 1.325250 1.620961 -1.003320 7 1 0 0.425385 0.501845 -2.066710 8 1 0 -0.467024 1.652079 -1.032063 9 6 0 1.575242 -0.914676 -0.113805 10 1 0 1.543536 -1.646899 0.693605 11 1 0 1.546398 -1.417972 -1.080636 12 1 0 2.483611 -0.317744 -0.035399 13 6 0 -0.880583 -0.833929 -0.113585 14 1 0 -0.820638 -1.348425 -1.081564 15 1 0 -0.844469 -1.568788 0.700226 16 8 0 -1.940752 0.053554 -0.021237 17 1 0 -2.772801 -0.422379 0.108306 18 7 0 0.386204 0.001959 0.002601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733197 2.7342572 2.7246381 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0061048389 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= 0.999866 -0.015451 0.005109 0.001625 Ang= -1.87 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) = -289.393256095 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000008637 0.000089783 -0.000009184 2 1 -0.000043483 0.000032154 -0.000042475 3 1 -0.000031750 -0.000065385 0.000043517 4 1 0.000062162 -0.000048417 0.000001726 5 6 0.000017303 -0.000010506 -0.000108549 6 1 -0.000032605 0.000011897 0.000079192 7 1 -0.000031010 0.000020293 -0.000055398 8 1 0.000079485 0.000021914 0.000025984 9 6 -0.000080595 -0.000002797 -0.000013997 10 1 -0.000006950 0.000055700 -0.000009150 11 1 -0.000003375 -0.000027697 -0.000058488 12 1 0.000019346 -0.000029179 0.000053552 13 6 -0.000489803 0.000204363 -0.000049509 14 1 0.000090864 -0.000107508 0.000076814 15 1 0.000060773 -0.000018568 -0.000013016 16 8 0.000410769 -0.000287354 -0.000183922 17 1 -0.000039920 0.000176608 0.000100336 18 7 0.000010150 -0.000015301 0.000162567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489803 RMS 0.000117453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372563 RMS 0.000059134 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.38D-05 DEPred=-3.29D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.2426D-01 2.4933D-01 Trust test= 1.03D+00 RLast= 8.31D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00235 0.00599 0.00974 Eigenvalues --- 0.04680 0.04898 0.04972 0.05755 0.05845 Eigenvalues --- 0.05866 0.05869 0.05877 0.05906 0.06168 Eigenvalues --- 0.06483 0.10266 0.13368 0.14453 0.14741 Eigenvalues --- 0.15395 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16072 0.16248 0.17390 Eigenvalues --- 0.24342 0.27567 0.28606 0.28918 0.34361 Eigenvalues --- 0.36678 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37275 0.37353 Eigenvalues --- 0.37546 0.44175 0.55433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.77995215D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95704 0.00872 0.03425 Iteration 1 RMS(Cart)= 0.00173670 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00005 0.00004 -0.00003 0.00001 2.06082 R2 2.05916 0.00008 0.00004 0.00006 0.00010 2.05925 R3 2.05526 0.00006 0.00003 0.00008 0.00011 2.05537 R4 2.85619 0.00000 0.00008 -0.00024 -0.00016 2.85604 R5 2.05921 0.00007 0.00004 0.00004 0.00008 2.05929 R6 2.06062 0.00005 0.00004 -0.00003 0.00002 2.06064 R7 2.05542 0.00008 0.00003 0.00006 0.00009 2.05552 R8 2.85844 -0.00003 0.00007 -0.00023 -0.00016 2.85828 R9 2.06064 0.00006 0.00004 0.00000 0.00004 2.06068 R10 2.06050 0.00006 0.00004 0.00000 0.00004 2.06054 R11 2.05938 0.00005 0.00003 0.00001 0.00005 2.05942 R12 2.84564 0.00007 0.00016 -0.00012 0.00004 2.84568 R13 2.07464 -0.00004 0.00003 -0.00023 -0.00020 2.07444 R14 2.07320 -0.00004 0.00003 -0.00024 -0.00020 2.07300 R15 2.61856 0.00037 0.00012 0.00051 0.00063 2.61919 R16 2.87646 0.00005 -0.00016 0.00069 0.00053 2.87699 R17 1.82786 0.00003 0.00005 -0.00010 -0.00005 1.82781 A1 1.92030 0.00004 0.00000 0.00023 0.00023 1.92053 A2 1.92421 0.00005 -0.00002 0.00050 0.00048 1.92469 A3 1.89725 -0.00006 -0.00001 -0.00024 -0.00025 1.89700 A4 1.93467 0.00001 0.00002 -0.00017 -0.00015 1.93452 A5 1.89250 -0.00004 -0.00002 -0.00013 -0.00015 1.89234 A6 1.89405 -0.00001 0.00002 -0.00021 -0.00018 1.89386 A7 1.92152 0.00006 0.00000 0.00033 0.00033 1.92185 A8 1.93463 0.00002 0.00001 0.00000 0.00001 1.93464 A9 1.89157 -0.00006 -0.00001 -0.00040 -0.00042 1.89115 A10 1.92279 0.00004 -0.00002 0.00034 0.00032 1.92311 A11 1.89677 -0.00005 0.00000 -0.00026 -0.00026 1.89652 A12 1.89569 -0.00001 0.00002 -0.00003 -0.00001 1.89568 A13 1.92392 0.00001 -0.00003 0.00010 0.00007 1.92399 A14 1.91641 0.00003 -0.00002 0.00018 0.00016 1.91658 A15 1.90556 -0.00001 0.00002 -0.00006 -0.00003 1.90553 A16 1.91631 0.00003 -0.00002 0.00019 0.00018 1.91649 A17 1.90565 -0.00002 0.00003 -0.00012 -0.00009 1.90556 A18 1.89566 -0.00005 0.00001 -0.00031 -0.00029 1.89537 A19 1.91594 0.00007 0.00008 0.00051 0.00059 1.91654 A20 1.98306 -0.00009 -0.00013 -0.00041 -0.00053 1.98253 A21 1.85377 -0.00004 0.00010 -0.00046 -0.00036 1.85341 A22 1.98750 -0.00002 -0.00015 0.00025 0.00011 1.98761 A23 1.85857 -0.00003 0.00008 -0.00018 -0.00010 1.85847 A24 1.85452 0.00011 0.00004 0.00021 0.00026 1.85478 A25 1.93042 -0.00010 -0.00013 -0.00025 -0.00038 1.93004 A26 1.91194 0.00001 -0.00002 0.00030 0.00028 1.91222 A27 1.91700 -0.00001 -0.00001 0.00020 0.00019 1.91718 A28 1.91501 0.00002 0.00003 -0.00007 -0.00004 1.91497 A29 1.91571 0.00001 0.00000 0.00006 0.00006 1.91577 A30 1.91075 -0.00004 0.00002 -0.00038 -0.00036 1.91039 A31 1.89332 -0.00001 -0.00001 -0.00012 -0.00013 1.89319 D1 -3.10771 -0.00001 -0.00032 -0.00154 -0.00185 -3.10957 D2 -1.00232 0.00001 -0.00034 -0.00115 -0.00149 -1.00381 D3 1.07744 0.00001 -0.00034 -0.00122 -0.00156 1.07587 D4 -1.02034 -0.00002 -0.00033 -0.00148 -0.00181 -1.02214 D5 1.08505 0.00000 -0.00035 -0.00109 -0.00144 1.08361 D6 -3.11838 0.00000 -0.00036 -0.00116 -0.00152 -3.11989 D7 1.08248 -0.00003 -0.00030 -0.00188 -0.00219 1.08030 D8 -3.09531 -0.00001 -0.00033 -0.00150 -0.00182 -3.09713 D9 -1.01555 -0.00001 -0.00033 -0.00156 -0.00189 -1.01745 D10 1.02926 0.00000 0.00021 0.00232 0.00253 1.03179 D11 -1.07691 -0.00001 0.00024 0.00185 0.00209 -1.07482 D12 3.12990 0.00001 0.00024 0.00219 0.00243 3.13232 D13 3.11730 0.00000 0.00020 0.00233 0.00253 3.11983 D14 1.01113 -0.00001 0.00023 0.00186 0.00209 1.01322 D15 -1.06525 0.00001 0.00023 0.00220 0.00243 -1.06282 D16 -1.07393 0.00001 0.00019 0.00258 0.00277 -1.07117 D17 3.10308 0.00001 0.00022 0.00211 0.00233 3.10541 D18 1.02670 0.00003 0.00022 0.00245 0.00267 1.02937 D19 1.03639 0.00000 0.00013 0.00089 0.00102 1.03741 D20 3.13950 0.00002 0.00009 0.00142 0.00151 3.14101 D21 -1.05662 -0.00002 0.00011 0.00093 0.00104 -1.05558 D22 3.14090 0.00000 0.00012 0.00090 0.00103 -3.14126 D23 -1.03918 0.00002 0.00009 0.00144 0.00153 -1.03765 D24 1.04789 -0.00002 0.00011 0.00094 0.00105 1.04894 D25 -1.05298 0.00000 0.00013 0.00089 0.00101 -1.05197 D26 1.05012 0.00002 0.00009 0.00142 0.00151 1.05164 D27 3.13719 -0.00002 0.00011 0.00093 0.00103 3.13823 D28 1.32756 0.00012 -0.00056 0.01084 0.01028 1.33784 D29 -0.88349 0.00012 -0.00044 0.01026 0.00982 -0.87367 D30 -2.92370 0.00009 -0.00048 0.01020 0.00972 -2.91398 D31 -3.10338 -0.00002 -0.00063 0.00140 0.00078 -3.10261 D32 1.08104 -0.00003 -0.00063 0.00131 0.00068 1.08172 D33 -1.00914 -0.00002 -0.00063 0.00153 0.00090 -1.00824 D34 -1.06187 0.00002 -0.00045 0.00168 0.00124 -1.06064 D35 3.12255 0.00001 -0.00045 0.00159 0.00114 3.12369 D36 1.03237 0.00002 -0.00045 0.00181 0.00136 1.03373 D37 1.06281 0.00004 -0.00055 0.00200 0.00144 1.06425 D38 -1.03595 0.00003 -0.00056 0.00191 0.00135 -1.03460 D39 -3.12613 0.00004 -0.00056 0.00213 0.00157 -3.12457 Item Value Threshold Converged? Maximum Force 0.000373 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.007817 0.000006 NO RMS Displacement 0.001736 0.000004 NO Predicted change in Energy=-2.325521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022317 1.864469 1.230264 2 1 0 -1.421485 2.879322 1.233613 3 1 0 -1.371652 1.322935 2.108999 4 1 0 0.064577 1.887041 1.196424 5 6 0 -1.020260 -0.275491 -0.003965 6 1 0 -1.378479 -0.767568 0.899945 7 1 0 -1.409954 -0.783160 -0.886846 8 1 0 0.067016 -0.258107 -0.030283 9 6 0 -3.031801 1.156097 -0.017673 10 1 0 -3.385891 2.187472 -0.015977 11 1 0 -3.383236 0.638136 -0.910512 12 1 0 -3.390366 0.641001 0.873265 13 6 0 -1.028228 1.865894 -1.250603 14 1 0 -1.458193 1.326847 -2.104775 15 1 0 -1.436364 2.883295 -1.209446 16 8 0 0.355966 1.814184 -1.201881 17 1 0 0.741896 2.419922 -1.849712 18 7 0 -1.526018 1.149983 -0.002608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090538 0.000000 3 H 1.089711 1.786372 0.000000 4 H 1.087655 1.787285 1.792697 0.000000 5 C 2.470375 3.412540 2.672650 2.700805 0.000000 6 H 2.676486 3.662374 2.414966 3.035994 1.089731 7 H 3.412089 4.232050 3.662266 3.693809 1.090444 8 H 2.698323 3.695473 3.024233 2.471128 1.087733 9 C 2.469244 2.669895 2.703084 3.405271 2.468994 10 H 2.691455 2.428789 3.052885 3.669592 3.415047 11 H 3.414785 3.669966 3.692272 4.229227 2.690762 12 H 2.689234 3.002736 2.463185 3.686961 2.688288 13 C 2.480874 2.711644 3.420478 2.680039 2.477842 14 H 3.406099 3.681896 4.214665 3.678391 2.678186 15 H 2.676121 2.443107 3.667559 3.005587 3.406502 16 O 2.795983 3.197731 3.766685 2.417040 2.774121 17 H 3.592662 3.794490 4.619725 3.165701 3.711769 18 N 1.511350 2.128329 2.124294 2.123894 1.512538 6 7 8 9 10 6 H 0.000000 7 H 1.787137 0.000000 8 H 1.792855 1.786287 0.000000 9 C 2.697403 2.673306 3.406288 0.000000 10 H 3.687936 3.672519 4.231267 1.090467 0.000000 11 H 3.045129 2.431972 3.671824 1.090391 1.789034 12 H 2.456108 3.008032 3.684872 1.089799 1.783913 13 C 3.417990 2.701022 2.683304 2.457282 2.680725 14 H 3.663505 2.436762 3.023551 2.619426 2.969810 15 H 4.216832 3.680714 3.676816 2.636087 2.389391 16 O 3.753854 3.156567 2.398025 3.648616 3.942995 17 H 4.713459 3.977097 3.307208 4.381142 4.522747 18 N 2.124470 2.128941 2.126320 1.505871 2.129716 11 12 13 14 15 11 H 0.000000 12 H 1.783794 0.000000 13 C 2.677521 3.404537 0.000000 14 H 2.367779 3.615578 1.097749 0.000000 15 H 2.986705 3.630935 1.096983 1.795723 0.000000 16 O 3.930601 4.440450 1.386016 2.084199 2.086984 17 H 4.590596 5.258778 1.949158 2.469870 2.317212 18 N 2.129680 2.121794 1.522437 2.110684 2.113969 16 17 18 16 O 0.000000 17 H 0.967235 0.000000 18 N 2.328365 3.188725 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411586 0.704450 1.340759 2 1 0 0.421365 -0.047849 2.130204 3 1 0 1.314155 1.312773 1.393486 4 1 0 -0.478276 1.324560 1.422019 5 6 0 0.418177 1.027905 -1.108340 6 1 0 1.325879 1.621376 -1.001652 7 1 0 0.422029 0.505528 -2.065511 8 1 0 -0.466475 1.655526 -1.026816 9 6 0 1.575476 -0.914252 -0.116061 10 1 0 1.543461 -1.648892 0.689169 11 1 0 1.546808 -1.414599 -1.084454 12 1 0 2.483701 -0.317333 -0.035568 13 6 0 -0.880490 -0.833865 -0.114872 14 1 0 -0.819999 -1.346750 -1.083553 15 1 0 -0.844593 -1.569462 0.698136 16 8 0 -1.941222 0.053448 -0.022331 17 1 0 -2.771865 -0.422692 0.115028 18 7 0 0.386442 0.002115 0.002749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733865 2.7337223 2.7242579 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9932205188 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= 1.000000 -0.000986 -0.000117 -0.000017 Ang= -0.11 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) = -289.393260279 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 0.000008106 0.000001096 -0.000014704 2 1 -0.000018806 0.000030833 0.000001922 3 1 -0.000017072 -0.000029852 0.000036895 4 1 0.000021789 0.000003247 0.000002472 5 6 -0.000003787 0.000010180 -0.000016486 6 1 -0.000006783 -0.000023671 0.000045356 7 1 -0.000006861 -0.000015850 -0.000025821 8 1 0.000040217 -0.000001887 -0.000005094 9 6 -0.000036442 -0.000015016 0.000003714 10 1 -0.000013116 0.000039140 0.000000625 11 1 -0.000011960 -0.000015133 -0.000037241 12 1 -0.000011366 -0.000017443 0.000025945 13 6 -0.000248191 0.000101512 0.000080933 14 1 0.000051842 -0.000091294 0.000025981 15 1 0.000058399 0.000010427 -0.000053283 16 8 0.000131955 -0.000271005 -0.000167850 17 1 -0.000007224 0.000195241 0.000100504 18 7 0.000069299 0.000089475 -0.000003867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271005 RMS 0.000073669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141020 RMS 0.000034034 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.18D-06 DEPred=-2.33D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 4.2426D-01 6.0519D-02 Trust test= 1.80D+00 RLast= 2.02D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00070 0.00230 0.00237 0.00341 0.00600 Eigenvalues --- 0.04746 0.04905 0.04917 0.05750 0.05846 Eigenvalues --- 0.05870 0.05878 0.05905 0.05971 0.06172 Eigenvalues --- 0.06434 0.10180 0.13389 0.14464 0.14726 Eigenvalues --- 0.15393 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16231 0.16588 0.19478 Eigenvalues --- 0.24173 0.27579 0.28628 0.29242 0.35615 Eigenvalues --- 0.36578 0.37195 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37284 0.37342 Eigenvalues --- 0.38673 0.51530 0.56303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.76181922D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.19485 -4.93121 -0.18206 -0.08159 Iteration 1 RMS(Cart)= 0.02319681 RMS(Int)= 0.00200120 Iteration 2 RMS(Cart)= 0.00207517 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00004 -0.00004 -0.00008 -0.00012 2.06070 R2 2.05925 0.00005 0.00043 0.00047 0.00089 2.06015 R3 2.05537 0.00002 0.00055 0.00037 0.00091 2.05628 R4 2.85604 0.00002 -0.00118 -0.00143 -0.00261 2.85343 R5 2.05929 0.00005 0.00034 0.00042 0.00077 2.06006 R6 2.06064 0.00003 0.00000 -0.00012 -0.00012 2.06052 R7 2.05552 0.00004 0.00039 0.00026 0.00065 2.05617 R8 2.85828 0.00004 -0.00109 -0.00053 -0.00162 2.85666 R9 2.06068 0.00004 0.00014 0.00016 0.00030 2.06098 R10 2.06054 0.00004 0.00013 0.00008 0.00021 2.06075 R11 2.05942 0.00003 0.00018 0.00018 0.00037 2.05979 R12 2.84568 0.00007 -0.00043 -0.00050 -0.00092 2.84476 R13 2.07444 0.00000 -0.00115 -0.00101 -0.00216 2.07228 R14 2.07300 -0.00001 -0.00118 -0.00143 -0.00262 2.07038 R15 2.61919 0.00013 0.00337 0.00125 0.00462 2.62381 R16 2.87699 -0.00002 0.00318 0.00518 0.00835 2.88534 R17 1.82781 0.00005 -0.00040 -0.00035 -0.00075 1.82706 A1 1.92053 0.00000 0.00135 0.00044 0.00179 1.92232 A2 1.92469 0.00000 0.00276 0.00216 0.00492 1.92961 A3 1.89700 0.00000 -0.00140 -0.00049 -0.00189 1.89511 A4 1.93452 0.00000 -0.00079 -0.00130 -0.00210 1.93241 A5 1.89234 -0.00001 -0.00082 -0.00004 -0.00087 1.89148 A6 1.89386 0.00001 -0.00121 -0.00082 -0.00202 1.89184 A7 1.92185 0.00000 0.00184 0.00111 0.00294 1.92479 A8 1.93464 0.00000 0.00012 -0.00052 -0.00040 1.93424 A9 1.89115 0.00001 -0.00237 -0.00107 -0.00345 1.88770 A10 1.92311 0.00000 0.00189 0.00078 0.00267 1.92578 A11 1.89652 0.00000 -0.00149 -0.00059 -0.00208 1.89444 A12 1.89568 0.00000 -0.00012 0.00024 0.00012 1.89579 A13 1.92399 0.00000 0.00061 0.00016 0.00077 1.92476 A14 1.91658 0.00000 0.00109 0.00042 0.00151 1.91808 A15 1.90553 0.00000 -0.00043 -0.00021 -0.00064 1.90489 A16 1.91649 0.00000 0.00117 0.00061 0.00177 1.91826 A17 1.90556 0.00000 -0.00073 -0.00036 -0.00109 1.90447 A18 1.89537 0.00000 -0.00176 -0.00064 -0.00240 1.89297 A19 1.91654 0.00003 0.00294 0.00317 0.00611 1.92264 A20 1.98253 -0.00005 -0.00226 -0.00286 -0.00511 1.97741 A21 1.85341 0.00000 -0.00215 -0.00249 -0.00464 1.84877 A22 1.98761 -0.00003 0.00070 0.00065 0.00136 1.98897 A23 1.85847 0.00002 -0.00098 -0.00025 -0.00123 1.85724 A24 1.85478 0.00004 0.00149 0.00159 0.00308 1.85785 A25 1.93004 -0.00006 -0.00175 -0.00071 -0.00246 1.92758 A26 1.91222 0.00000 0.00158 0.00127 0.00285 1.91507 A27 1.91718 -0.00001 0.00084 0.00111 0.00194 1.91912 A28 1.91497 0.00002 -0.00026 -0.00015 -0.00040 1.91456 A29 1.91577 0.00001 0.00009 0.00024 0.00032 1.91610 A30 1.91039 -0.00001 -0.00156 -0.00196 -0.00351 1.90688 A31 1.89319 -0.00001 -0.00073 -0.00055 -0.00128 1.89191 D1 -3.10957 0.00000 -0.00819 0.00564 -0.00255 -3.11211 D2 -1.00381 0.00001 -0.00656 0.00744 0.00088 -1.00293 D3 1.07587 0.00001 -0.00710 0.00735 0.00026 1.07613 D4 -1.02214 0.00000 -0.00785 0.00587 -0.00198 -1.02412 D5 1.08361 0.00000 -0.00622 0.00767 0.00145 1.08506 D6 -3.11989 0.00000 -0.00676 0.00758 0.00082 -3.11907 D7 1.08030 0.00000 -0.00999 0.00380 -0.00619 1.07411 D8 -3.09713 0.00000 -0.00836 0.00560 -0.00276 -3.09989 D9 -1.01745 0.00000 -0.00890 0.00551 -0.00339 -1.02084 D10 1.03179 -0.00001 0.01349 0.00480 0.01829 1.05008 D11 -1.07482 -0.00001 0.01141 0.00248 0.01388 -1.06094 D12 3.13232 0.00000 0.01319 0.00419 0.01737 -3.13349 D13 3.11983 -0.00001 0.01347 0.00517 0.01865 3.13848 D14 1.01322 0.00000 0.01139 0.00285 0.01424 1.02746 D15 -1.06282 0.00001 0.01317 0.00456 0.01773 -1.04509 D16 -1.07117 -0.00001 0.01481 0.00591 0.02072 -1.05044 D17 3.10541 0.00000 0.01273 0.00359 0.01632 3.12173 D18 1.02937 0.00001 0.01450 0.00531 0.01981 1.04918 D19 1.03741 0.00001 0.00583 0.00189 0.00772 1.04512 D20 3.14101 0.00000 0.00837 0.00431 0.01268 -3.12949 D21 -1.05558 -0.00001 0.00609 0.00174 0.00783 -1.04774 D22 -3.14126 0.00000 0.00587 0.00173 0.00760 -3.13366 D23 -1.03765 0.00000 0.00840 0.00415 0.01256 -1.02509 D24 1.04894 -0.00001 0.00613 0.00159 0.00771 1.05666 D25 -1.05197 0.00001 0.00581 0.00188 0.00769 -1.04428 D26 1.05164 0.00000 0.00834 0.00430 0.01265 1.06428 D27 3.13823 -0.00001 0.00607 0.00174 0.00781 -3.13715 D28 1.33784 0.00011 0.05556 0.10720 0.16276 1.50061 D29 -0.87367 0.00014 0.05282 0.10470 0.15752 -0.71614 D30 -2.91398 0.00011 0.05267 0.10362 0.15629 -2.75770 D31 -3.10261 -0.00002 0.00167 0.00678 0.00845 -3.09416 D32 1.08172 -0.00002 0.00085 0.00653 0.00738 1.08910 D33 -1.00824 -0.00002 0.00209 0.00771 0.00980 -0.99844 D34 -1.06064 0.00002 0.00354 0.00910 0.01264 -1.04800 D35 3.12369 0.00002 0.00272 0.00885 0.01157 3.13526 D36 1.03373 0.00002 0.00396 0.01003 0.01399 1.04772 D37 1.06425 0.00002 0.00463 0.01058 0.01521 1.07946 D38 -1.03460 0.00002 0.00381 0.01032 0.01413 -1.02047 D39 -3.12457 0.00002 0.00505 0.01150 0.01656 -3.10801 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.130017 0.000006 NO RMS Displacement 0.023173 0.000004 NO Predicted change in Energy=-3.016525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016429 1.866300 1.222110 2 1 0 -1.414287 2.881604 1.219655 3 1 0 -1.363031 1.329440 2.105371 4 1 0 0.070898 1.881879 1.183102 5 6 0 -1.023731 -0.278967 -0.004164 6 1 0 -1.394196 -0.770622 0.895517 7 1 0 -1.405572 -0.780869 -0.893670 8 1 0 0.064165 -0.263383 -0.016368 9 6 0 -3.032223 1.155512 -0.014526 10 1 0 -3.383604 2.187915 -0.026175 11 1 0 -3.385888 0.625848 -0.899723 12 1 0 -3.387154 0.652964 0.885226 13 6 0 -1.031238 1.856345 -1.260844 14 1 0 -1.475076 1.316409 -2.105838 15 1 0 -1.425951 2.877384 -1.215939 16 8 0 0.355129 1.785982 -1.231423 17 1 0 0.740308 2.482024 -1.780910 18 7 0 -1.526909 1.146509 -0.003172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 H 1.090184 1.787829 0.000000 4 H 1.088138 1.790687 1.792183 0.000000 5 C 2.471027 3.411668 2.674367 2.697605 0.000000 6 H 2.683790 3.666637 2.423836 3.043842 1.090136 7 H 3.411080 4.228466 3.667351 3.685536 1.090380 8 H 2.690179 3.688430 3.012599 2.457829 1.088076 9 C 2.469395 2.668391 2.703778 3.404597 2.468173 10 H 2.695398 2.431359 3.059932 3.672818 3.413941 11 H 3.413976 3.669796 3.690201 4.226717 2.683375 12 H 2.684401 2.995143 2.458343 3.681995 2.691705 13 C 2.483018 2.711227 3.423320 2.681087 2.477672 14 H 3.404112 3.675927 4.212720 3.677897 2.676933 15 H 2.670971 2.435626 3.664859 2.997830 3.404810 16 O 2.812019 3.215432 3.780834 2.433088 2.769735 17 H 3.533182 3.715553 4.566800 3.097362 3.727161 18 N 1.509969 2.125686 2.122799 2.121557 1.511679 6 7 8 9 10 6 H 0.000000 7 H 1.789253 0.000000 8 H 1.793222 1.788178 0.000000 9 C 2.687248 2.677397 3.406007 0.000000 10 H 3.682418 3.671354 4.230375 1.090625 0.000000 11 H 3.023219 2.429103 3.670683 1.090502 1.789733 12 H 2.449200 3.024403 3.682956 1.089993 1.785145 13 C 3.417980 2.688837 2.691074 2.459353 2.677307 14 H 3.656552 2.423378 3.038239 2.612313 2.954150 15 H 4.215116 3.672477 3.677477 2.643548 2.392344 16 O 3.757691 3.130954 2.400192 3.654105 3.948708 17 H 4.722190 4.004806 3.332873 4.371697 4.491352 18 N 2.121474 2.126616 2.125909 1.505384 2.128937 11 12 13 14 15 11 H 0.000000 12 H 1.785155 0.000000 13 C 2.681214 3.406476 0.000000 14 H 2.362792 3.611463 1.096604 0.000000 15 H 3.001792 3.634454 1.095598 1.797492 0.000000 16 O 3.930794 4.446191 1.388463 2.082007 2.088933 17 H 4.609487 5.243060 1.949440 2.524315 2.273363 18 N 2.128542 2.119752 1.526857 2.110156 2.115874 16 17 18 16 O 0.000000 17 H 0.966836 0.000000 18 N 2.336577 3.175566 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412536 0.578960 1.400679 2 1 0 0.422889 -0.244096 2.115949 3 1 0 1.314625 1.181516 1.508681 4 1 0 -0.477344 1.190640 1.534855 5 6 0 0.416179 1.123550 -1.009587 6 1 0 1.332327 1.695132 -0.860045 7 1 0 0.401841 0.687025 -2.008672 8 1 0 -0.460034 1.750655 -0.858262 9 6 0 1.577349 -0.898040 -0.199195 10 1 0 1.540768 -1.708681 0.529493 11 1 0 1.551207 -1.299448 -1.212794 12 1 0 2.484450 -0.310944 -0.055774 13 6 0 -0.880809 -0.821932 -0.189963 14 1 0 -0.810980 -1.248067 -1.197967 15 1 0 -0.849726 -1.619778 0.560244 16 8 0 -1.946644 0.054663 -0.036969 17 1 0 -2.751342 -0.429137 0.193621 18 7 0 0.388991 0.003237 0.004973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5737968 2.7280753 2.7206687 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8762865917 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998977 -0.045212 -0.000332 -0.000201 Ang= -5.18 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) = -289.393316298 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.000035948 -0.000869444 0.000049097 2 1 0.000212917 0.000125712 0.000373592 3 1 0.000066832 0.000340359 -0.000018724 4 1 -0.000263912 0.000403261 0.000032731 5 6 -0.000156614 0.000265010 0.000806454 6 1 0.000197446 -0.000335143 -0.000286885 7 1 0.000166322 -0.000362401 0.000147245 8 1 -0.000178619 -0.000171016 -0.000254381 9 6 0.000232801 -0.000113244 0.000216948 10 1 -0.000166288 -0.000097638 0.000075903 11 1 -0.000189915 0.000065141 0.000116288 12 1 -0.000346145 0.000074359 -0.000202997 13 6 0.001984112 -0.001070181 0.001872834 14 1 -0.000166827 0.000011065 -0.000473277 15 1 -0.000027424 0.000328539 -0.000488342 16 8 -0.002207300 -0.000026166 -0.000586907 17 1 0.000346020 0.000383722 0.000209865 18 7 0.000460646 0.001048067 -0.001589444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207300 RMS 0.000631444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885218 RMS 0.000314226 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.60D-05 DEPred=-3.02D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 4.2426D-01 8.5471D-01 Trust test= 1.86D+00 RLast= 2.85D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00230 0.00235 0.00366 0.00590 Eigenvalues --- 0.04797 0.04973 0.05165 0.05771 0.05864 Eigenvalues --- 0.05888 0.05897 0.05934 0.06057 0.06176 Eigenvalues --- 0.06863 0.10290 0.13406 0.14490 0.14735 Eigenvalues --- 0.15714 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16071 0.16245 0.16756 0.21498 Eigenvalues --- 0.25237 0.27611 0.28623 0.29753 0.36517 Eigenvalues --- 0.37081 0.37213 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37283 0.37322 0.37355 Eigenvalues --- 0.41144 0.55249 4.32619 Eigenvalue 1 is 1.45D-06 Eigenvector: D28 D29 D30 D16 D18 1 0.57239 0.55352 0.54961 0.07148 0.06720 D13 D10 D15 D12 D39 1 0.06437 0.06303 0.06009 0.05875 0.05711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.47695118D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75002 2.68287 0.00000 -1.63648 -0.79641 Iteration 1 RMS(Cart)= 0.04315452 RMS(Int)= 0.09746686 Iteration 2 RMS(Cart)= 0.03306698 RMS(Int)= 0.06035676 Iteration 3 RMS(Cart)= 0.03352845 RMS(Int)= 0.02336641 Iteration 4 RMS(Cart)= 0.02128284 RMS(Int)= 0.00132554 Iteration 5 RMS(Cart)= 0.00127432 RMS(Int)= 0.00004296 Iteration 6 RMS(Cart)= 0.00000309 RMS(Int)= 0.00004291 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00004 -0.00087 -0.00055 -0.00141 2.05929 R2 2.06015 -0.00020 -0.00075 0.00408 0.00333 2.06348 R3 2.05628 -0.00026 -0.00041 0.00410 0.00369 2.05998 R4 2.85343 0.00037 -0.00316 -0.00994 -0.01310 2.84033 R5 2.06006 -0.00015 -0.00077 0.00348 0.00271 2.06276 R6 2.06052 -0.00001 -0.00082 -0.00058 -0.00140 2.05912 R7 2.05617 -0.00018 -0.00095 0.00328 0.00232 2.05849 R8 2.85666 0.00058 -0.00254 -0.00594 -0.00847 2.84818 R9 2.06098 -0.00004 -0.00083 0.00134 0.00051 2.06149 R10 2.06075 -0.00006 -0.00093 0.00103 0.00010 2.06085 R11 2.05979 -0.00009 -0.00057 0.00160 0.00103 2.06081 R12 2.84476 0.00047 -0.00571 -0.00063 -0.00634 2.83842 R13 2.07228 0.00043 -0.00104 -0.00957 -0.01061 2.06168 R14 2.07038 0.00030 -0.00099 -0.01167 -0.01266 2.05772 R15 2.62381 -0.00189 0.00090 0.01797 0.01887 2.64269 R16 2.88534 -0.00064 0.00317 0.03845 0.04162 2.92697 R17 1.82706 0.00029 -0.00115 -0.00319 -0.00433 1.82272 A1 1.92232 -0.00039 0.00136 0.00693 0.00827 1.93059 A2 1.92961 -0.00045 0.00216 0.02089 0.02305 1.95266 A3 1.89511 0.00052 -0.00103 -0.00766 -0.00870 1.88641 A4 1.93241 -0.00011 0.00008 -0.01048 -0.01051 1.92190 A5 1.89148 0.00027 -0.00044 -0.00302 -0.00351 1.88796 A6 1.89184 0.00019 -0.00224 -0.00737 -0.00966 1.88218 A7 1.92479 -0.00048 0.00127 0.01236 0.01354 1.93833 A8 1.93424 -0.00023 0.00082 -0.00305 -0.00229 1.93195 A9 1.88770 0.00059 -0.00198 -0.01399 -0.01605 1.87165 A10 1.92578 -0.00036 0.00195 0.01066 0.01262 1.93841 A11 1.89444 0.00047 -0.00149 -0.00810 -0.00963 1.88481 A12 1.89579 0.00006 -0.00072 0.00129 0.00055 1.89634 A13 1.92476 -0.00019 0.00216 0.00150 0.00365 1.92841 A14 1.91808 -0.00031 0.00224 0.00467 0.00688 1.92497 A15 1.90489 0.00014 -0.00230 -0.00058 -0.00290 1.90199 A16 1.91826 -0.00033 0.00229 0.00586 0.00811 1.92637 A17 1.90447 0.00021 -0.00233 -0.00266 -0.00501 1.89946 A18 1.89297 0.00050 -0.00218 -0.00907 -0.01128 1.88169 A19 1.92264 -0.00024 -0.00154 0.02845 0.02688 1.94952 A20 1.97741 -0.00012 0.00469 -0.02528 -0.02061 1.95680 A21 1.84877 0.00023 -0.00255 -0.01998 -0.02259 1.82619 A22 1.98897 -0.00023 0.00154 0.00701 0.00857 1.99754 A23 1.85724 0.00026 -0.00417 -0.00292 -0.00716 1.85009 A24 1.85785 0.00019 0.00121 0.01090 0.01208 1.86994 A25 1.92758 0.00044 0.00201 -0.01142 -0.00942 1.91816 A26 1.91507 -0.00016 0.00124 0.01248 0.01364 1.92870 A27 1.91912 -0.00001 -0.00118 0.01098 0.00973 1.92885 A28 1.91456 0.00004 -0.00043 -0.00284 -0.00319 1.91138 A29 1.91610 0.00002 -0.00184 0.00392 0.00187 1.91796 A30 1.90688 0.00008 0.00257 -0.01957 -0.01699 1.88989 A31 1.89191 0.00003 -0.00035 -0.00542 -0.00579 1.88612 D1 -3.11211 0.00004 0.00964 -0.01955 -0.00995 -3.12207 D2 -1.00293 -0.00004 0.00741 0.00022 0.00767 -0.99526 D3 1.07613 0.00002 0.00598 -0.00145 0.00453 1.08065 D4 -1.02412 0.00003 0.01042 -0.01736 -0.00701 -1.03113 D5 1.08506 -0.00006 0.00819 0.00241 0.01061 1.09567 D6 -3.11907 0.00000 0.00676 0.00073 0.00747 -3.11160 D7 1.07411 0.00017 0.00895 -0.03596 -0.02702 1.04709 D8 -3.09989 0.00008 0.00672 -0.01619 -0.00940 -3.10929 D9 -1.02084 0.00014 0.00529 -0.01787 -0.01254 -1.03338 D10 1.05008 -0.00006 0.00435 0.07888 0.08326 1.13334 D11 -1.06094 0.00004 0.00619 0.05489 0.06107 -0.99987 D12 -3.13349 -0.00005 0.00617 0.07094 0.07707 -3.05642 D13 3.13848 -0.00003 0.00387 0.08107 0.08501 -3.05970 D14 1.02746 0.00007 0.00571 0.05708 0.06281 1.09028 D15 -1.04509 -0.00003 0.00569 0.07313 0.07882 -0.96627 D16 -1.05044 -0.00016 0.00495 0.08995 0.09491 -0.95554 D17 3.12173 -0.00006 0.00678 0.06596 0.07271 -3.08875 D18 1.04918 -0.00016 0.00676 0.08201 0.08871 1.13789 D19 1.04512 0.00007 0.00515 0.02889 0.03406 1.07918 D20 -3.12949 -0.00012 0.00478 0.05383 0.05861 -3.07088 D21 -1.04774 0.00001 0.00660 0.02915 0.03575 -1.01200 D22 -3.13366 0.00005 0.00497 0.02875 0.03372 -3.09994 D23 -1.02509 -0.00014 0.00460 0.05369 0.05828 -0.96681 D24 1.05666 -0.00001 0.00642 0.02901 0.03541 1.09207 D25 -1.04428 0.00007 0.00508 0.02894 0.03403 -1.01025 D26 1.06428 -0.00013 0.00471 0.05388 0.05858 1.12287 D27 -3.13715 0.00000 0.00653 0.02919 0.03572 -3.10143 D28 1.50061 -0.00010 0.00472 0.73440 0.73908 2.23968 D29 -0.71614 0.00055 0.00145 0.71070 0.71220 -0.00394 D30 -2.75770 0.00024 0.00492 0.70330 0.70820 -2.04950 D31 -3.09416 -0.00002 -0.01992 0.06008 0.04017 -3.05398 D32 1.08910 0.00010 -0.02277 0.05863 0.03586 1.12495 D33 -0.99844 0.00001 -0.02183 0.06847 0.04660 -0.95184 D34 -1.04800 -0.00007 -0.02492 0.08171 0.05683 -0.99117 D35 3.13526 0.00005 -0.02777 0.08025 0.05251 -3.09541 D36 1.04772 -0.00003 -0.02683 0.09009 0.06326 1.11098 D37 1.07946 -0.00010 -0.02467 0.09414 0.06947 1.14893 D38 -1.02047 0.00002 -0.02752 0.09269 0.06516 -0.95531 D39 -3.10801 -0.00007 -0.02659 0.10253 0.07590 -3.03211 Item Value Threshold Converged? Maximum Force 0.001885 0.000002 NO RMS Force 0.000314 0.000001 NO Maximum Displacement 0.806051 0.000006 NO RMS Displacement 0.106493 0.000004 NO Predicted change in Energy=-2.013627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990960 1.886742 1.177161 2 1 0 -1.396925 2.897819 1.156586 3 1 0 -1.309426 1.362902 2.080775 4 1 0 0.096805 1.884230 1.106004 5 6 0 -1.024480 -0.276651 -0.021399 6 1 0 -1.437666 -0.774126 0.857986 7 1 0 -1.371018 -0.751521 -0.938852 8 1 0 0.063767 -0.257855 0.022775 9 6 0 -3.033855 1.148141 0.003012 10 1 0 -3.385379 2.178748 -0.062764 11 1 0 -3.396185 0.566350 -0.845252 12 1 0 -3.360187 0.696324 0.940369 13 6 0 -1.061422 1.835967 -1.314002 14 1 0 -1.567918 1.293311 -2.113533 15 1 0 -1.405453 2.866873 -1.246390 16 8 0 0.328156 1.692534 -1.378500 17 1 0 0.749262 2.559961 -1.354366 18 7 0 -1.531905 1.142523 -0.011381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089728 0.000000 3 H 1.091947 1.793810 0.000000 4 H 1.090093 1.805865 1.788700 0.000000 5 C 2.473447 3.406409 2.681131 2.682857 0.000000 6 H 2.716917 3.684292 2.465471 3.079444 1.091568 7 H 3.403291 4.208232 3.686832 3.644602 1.089638 8 H 2.654120 3.657517 2.957681 2.400626 1.089305 9 C 2.469327 2.659257 2.708667 3.399919 2.463375 10 H 2.712180 2.440866 3.093533 3.684883 3.406543 11 H 3.408620 3.666079 3.681126 4.212503 2.648465 12 H 2.662029 2.957656 2.439359 3.659146 2.706881 13 C 2.492677 2.709962 3.436540 2.683327 2.476962 14 H 3.393186 3.646555 4.202843 3.672316 2.671541 15 H 2.646896 2.403190 3.652558 2.959074 3.395215 16 O 2.882566 3.294735 3.841473 2.502605 2.747551 17 H 3.144873 3.320413 4.179873 2.633577 3.601295 18 N 1.503035 2.112683 2.115463 2.109828 1.507194 6 7 8 9 10 6 H 0.000000 7 H 1.798216 0.000000 8 H 1.793994 1.796397 0.000000 9 C 2.640816 2.694596 3.401834 0.000000 10 H 3.655247 3.662192 4.223856 1.090893 0.000000 11 H 2.921248 2.418025 3.661154 1.090557 1.792269 12 H 2.421796 3.095888 3.670953 1.090536 1.790109 13 C 3.416383 2.632808 2.727107 2.469437 2.661554 14 H 3.622318 2.366428 3.103599 2.578722 2.879725 15 H 4.205509 3.631603 3.678765 2.677077 2.407196 16 O 3.768873 3.008968 2.416090 3.675331 3.969622 17 H 4.559966 3.954004 3.210374 4.260010 4.348426 18 N 2.106709 2.115063 2.123298 1.502029 2.124092 11 12 13 14 15 11 H 0.000000 12 H 1.790707 0.000000 13 C 2.698660 3.415449 0.000000 14 H 2.340848 3.590953 1.090992 0.000000 15 H 3.068604 3.648860 1.088897 1.804004 0.000000 16 O 3.927258 4.469168 1.398449 2.072378 2.098076 17 H 4.628003 5.062264 1.950481 2.747738 2.179140 18 N 2.121993 2.108918 1.548883 2.107861 2.124764 16 17 18 16 O 0.000000 17 H 0.964543 0.000000 18 N 2.373047 3.002742 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420713 1.443722 -0.470411 2 1 0 0.457451 2.082064 0.412017 3 1 0 1.309668 1.589398 -1.087571 4 1 0 -0.478598 1.618613 -1.061135 5 6 0 0.375113 -0.921367 -1.193053 6 1 0 1.318633 -0.791841 -1.726450 7 1 0 0.274908 -1.938820 -0.816146 8 1 0 -0.467126 -0.655331 -1.830583 9 6 0 1.593804 -0.281938 0.850017 10 1 0 1.557396 0.352171 1.736938 11 1 0 1.572925 -1.335051 1.132561 12 1 0 2.488011 -0.063402 0.265290 13 6 0 -0.875216 -0.239613 0.833578 14 1 0 -0.765853 -1.261945 1.198461 15 1 0 -0.844525 0.483634 1.647008 16 8 0 -1.971674 -0.100859 -0.023269 17 1 0 -2.526243 0.632129 0.269176 18 7 0 0.398610 0.012918 -0.010600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734549 2.7192935 2.7103664 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6535672470 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= 4.76D-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= 0.732185 0.681052 -0.008510 -0.000544 Ang= 85.86 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) = -289.393116991 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.000541485 -0.005022460 -0.000240854 2 1 0.001268807 0.001064373 0.002085874 3 1 0.000653316 0.002001183 0.000013654 4 1 -0.001092457 0.002004502 0.000905740 5 6 -0.000970723 0.001335866 0.005435854 6 1 0.000954144 -0.002003041 -0.001633568 7 1 0.000850995 -0.002281180 0.000701657 8 1 -0.001297644 -0.000965287 -0.001707152 9 6 0.001537681 -0.000368830 0.002135327 10 1 -0.001024519 -0.000377290 0.000373841 11 1 -0.001074426 0.000231925 0.000589202 12 1 -0.002340762 0.000346444 -0.001040621 13 6 0.015204888 -0.007499310 0.010574488 14 1 0.001829657 0.000720533 -0.003168846 15 1 -0.000820420 0.002571823 -0.002442670 16 8 -0.014379129 0.003271421 -0.004781075 17 1 0.002168460 0.001468870 -0.000243597 18 7 -0.000926381 0.003500459 -0.007557254 ------------------------------------------------------------------- Cartesian Forces: Max 0.015204888 RMS 0.003980166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012387535 RMS 0.002321639 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 DE= 1.99D-04 DEPred=-2.01D-04 R=-9.90D-01 Trust test=-9.90D-01 RLast= 1.29D+00 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49198. Iteration 1 RMS(Cart)= 0.03407009 RMS(Int)= 0.02931664 Iteration 2 RMS(Cart)= 0.02633383 RMS(Int)= 0.00202848 Iteration 3 RMS(Cart)= 0.00197639 RMS(Int)= 0.00001135 Iteration 4 RMS(Cart)= 0.00000709 RMS(Int)= 0.00001038 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00048 0.00070 0.00000 0.00070 2.05998 R2 2.06348 -0.00114 -0.00164 0.00000 -0.00164 2.06184 R3 2.05998 -0.00115 -0.00182 0.00000 -0.00182 2.05816 R4 2.84033 0.00231 0.00645 0.00000 0.00645 2.84677 R5 2.06276 -0.00076 -0.00133 0.00000 -0.00133 2.06143 R6 2.05912 0.00013 0.00069 0.00000 0.00069 2.05981 R7 2.05849 -0.00138 -0.00114 0.00000 -0.00114 2.05735 R8 2.84818 0.00351 0.00417 0.00000 0.00417 2.85235 R9 2.06149 -0.00005 -0.00025 0.00000 -0.00025 2.06124 R10 2.06085 -0.00023 -0.00005 0.00000 -0.00005 2.06080 R11 2.06081 -0.00034 -0.00051 0.00000 -0.00051 2.06031 R12 2.83842 0.00292 0.00312 0.00000 0.00312 2.84154 R13 2.06168 0.00112 0.00522 0.00000 0.00522 2.06689 R14 2.05772 0.00254 0.00623 0.00000 0.00623 2.06395 R15 2.64269 -0.01239 -0.00928 0.00000 -0.00928 2.63340 R16 2.92697 0.00151 -0.02048 0.00000 -0.02048 2.90649 R17 1.82272 0.00226 0.00213 0.00000 0.00213 1.82485 A1 1.93059 -0.00232 -0.00407 0.00000 -0.00406 1.92653 A2 1.95266 -0.00267 -0.01134 0.00000 -0.01134 1.94132 A3 1.88641 0.00301 0.00428 0.00000 0.00428 1.89069 A4 1.92190 -0.00123 0.00517 0.00000 0.00520 1.92710 A5 1.88796 0.00180 0.00173 0.00000 0.00174 1.88970 A6 1.88218 0.00176 0.00475 0.00000 0.00476 1.88694 A7 1.93833 -0.00285 -0.00666 0.00000 -0.00664 1.93169 A8 1.93195 -0.00117 0.00113 0.00000 0.00114 1.93309 A9 1.87165 0.00339 0.00790 0.00000 0.00791 1.87956 A10 1.93841 -0.00220 -0.00621 0.00000 -0.00621 1.93219 A11 1.88481 0.00280 0.00474 0.00000 0.00475 1.88956 A12 1.89634 0.00042 -0.00027 0.00000 -0.00026 1.89608 A13 1.92841 -0.00108 -0.00179 0.00000 -0.00179 1.92662 A14 1.92497 -0.00193 -0.00339 0.00000 -0.00338 1.92159 A15 1.90199 0.00083 0.00142 0.00000 0.00143 1.90342 A16 1.92637 -0.00202 -0.00399 0.00000 -0.00398 1.92239 A17 1.89946 0.00103 0.00247 0.00000 0.00247 1.90193 A18 1.88169 0.00337 0.00555 0.00000 0.00556 1.88725 A19 1.94952 -0.00059 -0.01322 0.00000 -0.01322 1.93630 A20 1.95680 -0.00462 0.01014 0.00000 0.01014 1.96695 A21 1.82619 0.00064 0.01111 0.00000 0.01113 1.83731 A22 1.99754 -0.00335 -0.00422 0.00000 -0.00422 1.99332 A23 1.85009 -0.00067 0.00352 0.00000 0.00354 1.85362 A24 1.86994 0.00989 -0.00594 0.00000 -0.00593 1.86400 A25 1.91816 0.00242 0.00463 0.00000 0.00463 1.92280 A26 1.92870 -0.00096 -0.00671 0.00000 -0.00669 1.92202 A27 1.92885 -0.00015 -0.00479 0.00000 -0.00477 1.92408 A28 1.91138 0.00011 0.00157 0.00000 0.00155 1.91292 A29 1.91796 -0.00011 -0.00092 0.00000 -0.00086 1.91710 A30 1.88989 0.00110 0.00836 0.00000 0.00836 1.89824 A31 1.88612 0.00005 0.00285 0.00000 0.00286 1.88898 D1 -3.12207 0.00055 0.00490 0.00000 0.00491 -3.11716 D2 -0.99526 -0.00033 -0.00377 0.00000 -0.00378 -0.99904 D3 1.08065 -0.00028 -0.00223 0.00000 -0.00223 1.07843 D4 -1.03113 0.00050 0.00345 0.00000 0.00347 -1.02767 D5 1.09567 -0.00038 -0.00522 0.00000 -0.00522 1.09045 D6 -3.11160 -0.00033 -0.00368 0.00000 -0.00367 -3.11527 D7 1.04709 0.00101 0.01329 0.00000 0.01330 1.06038 D8 -3.10929 0.00013 0.00462 0.00000 0.00461 -3.10468 D9 -1.03338 0.00017 0.00617 0.00000 0.00616 -1.02722 D10 1.13334 -0.00041 -0.04096 0.00000 -0.04097 1.09237 D11 -0.99987 0.00048 -0.03004 0.00000 -0.03004 -1.02991 D12 -3.05642 -0.00016 -0.03792 0.00000 -0.03791 -3.09433 D13 -3.05970 -0.00039 -0.04182 0.00000 -0.04184 -3.10154 D14 1.09028 0.00050 -0.03090 0.00000 -0.03091 1.05937 D15 -0.96627 -0.00014 -0.03878 0.00000 -0.03877 -1.00504 D16 -0.95554 -0.00116 -0.04669 0.00000 -0.04670 -1.00223 D17 -3.08875 -0.00027 -0.03577 0.00000 -0.03577 -3.12451 D18 1.13789 -0.00091 -0.04364 0.00000 -0.04363 1.09426 D19 1.07918 0.00051 -0.01675 0.00000 -0.01676 1.06242 D20 -3.07088 -0.00087 -0.02884 0.00000 -0.02884 -3.09972 D21 -1.01200 0.00042 -0.01759 0.00000 -0.01759 -1.02958 D22 -3.09994 0.00031 -0.01659 0.00000 -0.01659 -3.11653 D23 -0.96681 -0.00106 -0.02867 0.00000 -0.02867 -0.99548 D24 1.09207 0.00023 -0.01742 0.00000 -0.01742 1.07465 D25 -1.01025 0.00041 -0.01674 0.00000 -0.01674 -1.02700 D26 1.12287 -0.00097 -0.02882 0.00000 -0.02882 1.09405 D27 -3.10143 0.00032 -0.01757 0.00000 -0.01757 -3.11900 D28 2.23968 -0.00417 -0.36361 0.00000 -0.36360 1.87609 D29 -0.00394 0.00381 -0.35039 0.00000 -0.35040 -0.35434 D30 -2.04950 -0.00003 -0.34842 0.00000 -0.34841 -2.39791 D31 -3.05398 -0.00034 -0.01976 0.00000 -0.01977 -3.07375 D32 1.12495 0.00009 -0.01764 0.00000 -0.01764 1.10731 D33 -0.95184 -0.00042 -0.02293 0.00000 -0.02292 -0.97476 D34 -0.99117 -0.00101 -0.02796 0.00000 -0.02797 -1.01914 D35 -3.09541 -0.00058 -0.02584 0.00000 -0.02584 -3.12125 D36 1.11098 -0.00109 -0.03112 0.00000 -0.03112 1.07986 D37 1.14893 -0.00001 -0.03418 0.00000 -0.03418 1.11475 D38 -0.95531 0.00042 -0.03206 0.00000 -0.03205 -0.98737 D39 -3.03211 -0.00009 -0.03734 0.00000 -0.03733 -3.06944 Item Value Threshold Converged? Maximum Force 0.012388 0.000002 NO RMS Force 0.002322 0.000001 NO Maximum Displacement 0.426046 0.000006 NO RMS Displacement 0.054610 0.000004 NO Predicted change in Energy=-3.237867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002552 1.873975 1.200042 2 1 0 -1.401925 2.888195 1.187009 3 1 0 -1.336961 1.345358 2.094016 4 1 0 0.085206 1.877724 1.145492 5 6 0 -1.027528 -0.281677 -0.010249 6 1 0 -1.421683 -0.774539 0.879534 7 1 0 -1.391959 -0.769994 -0.914043 8 1 0 0.060933 -0.266823 0.007087 9 6 0 -3.033128 1.152769 -0.005989 10 1 0 -3.381782 2.185516 -0.046404 11 1 0 -3.392012 0.596462 -0.872581 12 1 0 -3.375601 0.677428 0.913494 13 6 0 -1.043622 1.841080 -1.287297 14 1 0 -1.520310 1.299806 -2.109542 15 1 0 -1.410415 2.868333 -1.231612 16 8 0 0.345408 1.730422 -1.304447 17 1 0 0.742631 2.566428 -1.579819 18 7 0 -1.529489 1.141808 -0.006461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090096 0.000000 3 H 1.091080 1.790873 0.000000 4 H 1.089131 1.798425 1.790439 0.000000 5 C 2.472299 3.409059 2.677858 2.690154 0.000000 6 H 2.700560 3.675670 2.444609 3.062017 1.090864 7 H 3.407575 4.218633 3.677793 3.665257 1.090003 8 H 2.671546 3.672371 2.984713 2.428094 1.088700 9 C 2.469391 2.663789 2.706307 3.402275 2.465783 10 H 2.703964 2.436164 3.077102 3.679043 3.410405 11 H 3.411352 3.668023 3.685753 4.219632 2.665620 12 H 2.673050 2.976188 2.448635 3.670384 2.699375 13 C 2.487896 2.710539 3.430025 2.682174 2.477340 14 H 3.398689 3.661180 4.207801 3.675175 2.674127 15 H 2.658579 2.418718 3.658504 2.978055 3.400132 16 O 2.847819 3.255913 3.811587 2.468118 2.758341 17 H 3.354517 3.515394 4.394631 2.886839 3.702528 18 N 1.506447 2.119082 2.119081 2.115610 1.509401 6 7 8 9 10 6 H 0.000000 7 H 1.793829 0.000000 8 H 1.793625 1.792360 0.000000 9 C 2.663724 2.686078 3.404208 0.000000 10 H 3.668961 3.667047 4.227188 1.090761 0.000000 11 H 2.971825 2.422629 3.666320 1.090530 1.791024 12 H 2.434575 3.061006 3.677356 1.090269 1.787673 13 C 3.417536 2.660520 2.709008 2.464480 2.669353 14 H 3.639671 2.393692 3.071607 2.595221 2.916521 15 H 4.210413 3.652206 3.678103 2.660547 2.399425 16 O 3.763936 3.069680 2.406249 3.665267 3.960016 17 H 4.679180 4.016396 3.318176 4.328017 4.416699 18 N 2.114000 2.120756 2.124587 1.503680 2.126478 11 12 13 14 15 11 H 0.000000 12 H 1.787984 0.000000 13 C 2.689982 3.411113 0.000000 14 H 2.351177 3.601139 1.093753 0.000000 15 H 3.035956 3.641909 1.092193 1.800865 0.000000 16 O 3.929463 4.458023 1.393536 2.077140 2.093576 17 H 4.634244 5.171534 1.949973 2.646854 2.201818 18 N 2.125220 2.114260 1.538047 2.109027 2.120392 16 17 18 16 O 0.000000 17 H 0.965671 0.000000 18 N 2.355095 3.109264 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414224 0.803956 -1.287101 2 1 0 0.433665 1.862457 -1.027277 3 1 0 1.310933 0.533530 -1.846777 4 1 0 -0.479354 0.554235 -1.857508 5 6 0 0.401739 -1.473234 -0.324547 6 1 0 1.333369 -1.696795 -0.846149 7 1 0 0.345613 -2.022199 0.615450 8 1 0 -0.456987 -1.699527 -0.954349 9 6 0 1.584765 0.350429 0.839407 10 1 0 1.543949 1.410390 1.093525 11 1 0 1.563684 -0.258199 1.744052 12 1 0 2.486308 0.137432 0.264482 13 6 0 -0.879068 0.333559 0.785518 14 1 0 -0.787160 -0.226312 1.720608 15 1 0 -0.852323 1.409630 0.970566 16 8 0 -1.958881 -0.086445 0.011217 17 1 0 -2.661390 0.575786 0.032491 18 7 0 0.394398 0.003268 -0.011215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740841 2.7184669 2.7174000 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7196104906 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.71D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.456244 0.889850 -0.002919 0.000529 Ang= 125.71 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940176 0.340642 0.002589 -0.005022 Ang= 39.84 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393410061 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -0.000100055 -0.003011182 -0.000022558 2 1 0.000711866 0.000562420 0.001256762 3 1 0.000301046 0.001168472 -0.000016037 4 1 -0.000725413 0.001257397 0.000278690 5 6 -0.000577285 0.000885908 0.002990456 6 1 0.000609202 -0.001179285 -0.000958211 7 1 0.000488553 -0.001327311 0.000426975 8 1 -0.000660734 -0.000534187 -0.000919416 9 6 0.000905652 -0.000344363 0.001082743 10 1 -0.000599709 -0.000248996 0.000237217 11 1 -0.000651934 0.000161998 0.000356022 12 1 -0.001321776 0.000227991 -0.000646542 13 6 0.008078093 -0.004191299 0.006409582 14 1 0.000343769 0.000280462 -0.001693302 15 1 -0.000298657 0.001223605 -0.001555801 16 8 -0.007913354 0.001647213 -0.002857144 17 1 0.001326275 0.000719986 0.000372973 18 7 0.000084462 0.002701173 -0.004742407 ------------------------------------------------------------------- Cartesian Forces: Max 0.008078093 RMS 0.002251259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006722628 RMS 0.001182554 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 -1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00230 0.00236 0.00372 0.00607 Eigenvalues --- 0.04758 0.04780 0.05112 0.05775 0.05892 Eigenvalues --- 0.05912 0.05917 0.05992 0.06038 0.06183 Eigenvalues --- 0.06578 0.10277 0.13293 0.14451 0.14681 Eigenvalues --- 0.15233 0.15977 0.15999 0.16000 0.16001 Eigenvalues --- 0.16006 0.16077 0.16255 0.16496 0.18311 Eigenvalues --- 0.23779 0.27473 0.28620 0.29374 0.36020 Eigenvalues --- 0.37164 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37247 0.37355 0.37726 Eigenvalues --- 0.40001 0.55123 0.71793 RFO step: Lambda=-4.20887938D-04 EMin= 1.50123207D-06 Quartic linear search produced a step of 0.00166. Iteration 1 RMS(Cart)= 0.03229997 RMS(Int)= 0.02962489 Iteration 2 RMS(Cart)= 0.02654052 RMS(Int)= 0.00208713 Iteration 3 RMS(Cart)= 0.00202445 RMS(Int)= 0.00000988 Iteration 4 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000855 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 0.00025 0.00000 0.00064 0.00064 2.06063 R2 2.06184 -0.00067 0.00000 0.00082 0.00082 2.06266 R3 2.05816 -0.00073 0.00000 0.00097 0.00098 2.05914 R4 2.84677 0.00125 -0.00001 -0.00202 -0.00203 2.84474 R5 2.06143 -0.00047 0.00000 0.00077 0.00077 2.06220 R6 2.05981 0.00008 0.00000 0.00042 0.00042 2.06023 R7 2.05735 -0.00068 0.00000 0.00100 0.00100 2.05834 R8 2.85235 0.00198 -0.00001 0.00053 0.00053 2.85288 R9 2.06124 -0.00005 0.00000 0.00083 0.00083 2.06207 R10 2.06080 -0.00015 0.00000 0.00063 0.00063 2.06144 R11 2.06031 -0.00023 0.00000 0.00079 0.00079 2.06110 R12 2.84154 0.00167 -0.00001 0.00312 0.00312 2.84466 R13 2.06689 0.00098 -0.00001 0.00051 0.00050 2.06739 R14 2.06395 0.00117 -0.00001 -0.00143 -0.00145 2.06250 R15 2.63340 -0.00672 0.00002 -0.00825 -0.00823 2.62517 R16 2.90649 -0.00022 0.00004 0.01447 0.01450 2.92099 R17 1.82485 0.00106 0.00000 -0.00030 -0.00030 1.82455 A1 1.92653 -0.00135 0.00001 -0.00353 -0.00353 1.92299 A2 1.94132 -0.00152 0.00002 0.00053 0.00054 1.94186 A3 1.89069 0.00178 -0.00001 0.00273 0.00272 1.89341 A4 1.92710 -0.00052 -0.00001 -0.00350 -0.00351 1.92359 A5 1.88970 0.00100 0.00000 0.00470 0.00469 1.89439 A6 1.88694 0.00077 -0.00001 -0.00058 -0.00059 1.88635 A7 1.93169 -0.00168 0.00001 -0.00097 -0.00097 1.93072 A8 1.93309 -0.00072 0.00000 -0.00262 -0.00262 1.93047 A9 1.87956 0.00202 -0.00001 0.00252 0.00251 1.88207 A10 1.93219 -0.00124 0.00001 -0.00270 -0.00269 1.92950 A11 1.88956 0.00163 -0.00001 0.00195 0.00193 1.89149 A12 1.89608 0.00016 0.00000 0.00215 0.00215 1.89823 A13 1.92662 -0.00064 0.00000 -0.00379 -0.00379 1.92282 A14 1.92159 -0.00112 0.00001 -0.00440 -0.00441 1.91718 A15 1.90342 0.00049 0.00000 0.00426 0.00425 1.90767 A16 1.92239 -0.00118 0.00001 -0.00394 -0.00394 1.91845 A17 1.90193 0.00065 0.00000 0.00420 0.00419 1.90612 A18 1.88725 0.00191 -0.00001 0.00401 0.00399 1.89124 A19 1.93630 -0.00054 0.00002 0.00241 0.00243 1.93873 A20 1.96695 -0.00177 -0.00002 -0.00654 -0.00654 1.96040 A21 1.83731 0.00048 -0.00002 -0.00575 -0.00576 1.83155 A22 1.99332 -0.00153 0.00001 0.00136 0.00135 1.99467 A23 1.85362 0.00005 -0.00001 0.00035 0.00033 1.85395 A24 1.86400 0.00384 0.00001 0.00828 0.00828 1.87229 A25 1.92280 0.00174 -0.00001 0.00667 0.00666 1.92946 A26 1.92202 -0.00056 0.00001 0.00049 0.00045 1.92246 A27 1.92408 -0.00004 0.00001 0.00590 0.00590 1.92998 A28 1.91292 0.00006 0.00000 -0.00286 -0.00288 1.91005 A29 1.91710 -0.00003 0.00000 0.00450 0.00449 1.92159 A30 1.89824 0.00047 -0.00001 -0.00890 -0.00891 1.88933 A31 1.88898 0.00011 0.00000 0.00065 0.00066 1.88964 D1 -3.11716 0.00024 -0.00001 -0.00399 -0.00400 -3.12116 D2 -0.99904 -0.00019 0.00001 0.00581 0.00582 -0.99323 D3 1.07843 -0.00004 0.00000 0.00845 0.00845 1.08688 D4 -1.02767 0.00020 -0.00001 -0.00399 -0.00400 -1.03167 D5 1.09045 -0.00023 0.00001 0.00581 0.00582 1.09627 D6 -3.11527 -0.00007 0.00001 0.00845 0.00846 -3.10681 D7 1.06038 0.00058 -0.00002 -0.00586 -0.00588 1.05450 D8 -3.10468 0.00016 -0.00001 0.00394 0.00394 -3.10075 D9 -1.02722 0.00031 -0.00001 0.00658 0.00657 -1.02065 D10 1.09237 -0.00020 0.00007 0.04094 0.04100 1.13337 D11 -1.02991 0.00023 0.00005 0.03033 0.03038 -0.99953 D12 -3.09433 -0.00017 0.00007 0.03221 0.03228 -3.06205 D13 -3.10154 -0.00015 0.00007 0.04228 0.04235 -3.05919 D14 1.05937 0.00028 0.00005 0.03167 0.03172 1.09109 D15 -1.00504 -0.00012 0.00007 0.03355 0.03362 -0.97143 D16 -1.00223 -0.00060 0.00008 0.04141 0.04149 -0.96075 D17 -3.12451 -0.00017 0.00006 0.03081 0.03086 -3.09365 D18 1.09426 -0.00057 0.00007 0.03268 0.03276 1.12702 D19 1.06242 0.00028 0.00003 0.01565 0.01567 1.07809 D20 -3.09972 -0.00047 0.00005 0.02303 0.02308 -3.07664 D21 -1.02958 0.00016 0.00003 0.01524 0.01527 -1.01431 D22 -3.11653 0.00018 0.00003 0.01614 0.01617 -3.10036 D23 -0.99548 -0.00057 0.00005 0.02352 0.02358 -0.97191 D24 1.07465 0.00006 0.00003 0.01574 0.01577 1.09042 D25 -1.02700 0.00024 0.00003 0.01615 0.01618 -1.01082 D26 1.09405 -0.00051 0.00005 0.02353 0.02359 1.11764 D27 -3.11900 0.00011 0.00003 0.01575 0.01578 -3.10322 D28 1.87609 -0.00153 0.00062 0.35744 0.35807 2.23416 D29 -0.35434 0.00216 0.00060 0.35870 0.35931 0.00497 D30 -2.39791 0.00043 0.00060 0.35203 0.35262 -2.04529 D31 -3.07375 -0.00013 0.00003 0.01732 0.01736 -3.05640 D32 1.10731 0.00023 0.00003 0.02390 0.02392 1.13123 D33 -0.97476 -0.00007 0.00004 0.02318 0.02322 -0.95154 D34 -1.01914 -0.00049 0.00005 0.01751 0.01756 -1.00158 D35 -3.12125 -0.00013 0.00004 0.02409 0.02412 -3.09713 D36 1.07986 -0.00044 0.00005 0.02337 0.02342 1.10328 D37 1.11475 -0.00020 0.00006 0.02372 0.02380 1.13855 D38 -0.98737 0.00015 0.00006 0.03030 0.03036 -0.95701 D39 -3.06944 -0.00015 0.00006 0.02959 0.02966 -3.03978 Item Value Threshold Converged? Maximum Force 0.006723 0.000002 NO RMS Force 0.001183 0.000001 NO Maximum Displacement 0.443198 0.000006 NO RMS Displacement 0.055862 0.000004 NO Predicted change in Energy=-2.951983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987501 1.885151 1.175863 2 1 0 -1.389199 2.898841 1.164833 3 1 0 -1.301444 1.365582 2.082995 4 1 0 0.099623 1.890114 1.101918 5 6 0 -1.022337 -0.278063 -0.020064 6 1 0 -1.428474 -0.782867 0.858057 7 1 0 -1.365005 -0.762894 -0.934456 8 1 0 0.066064 -0.258988 0.017867 9 6 0 -3.038557 1.150723 0.001536 10 1 0 -3.394296 2.180388 -0.061346 11 1 0 -3.409675 0.572166 -0.845535 12 1 0 -3.374729 0.699214 0.935735 13 6 0 -1.058725 1.832870 -1.313368 14 1 0 -1.564430 1.294073 -2.120110 15 1 0 -1.405371 2.866068 -1.253752 16 8 0 0.322449 1.696106 -1.372279 17 1 0 0.750151 2.561297 -1.345289 18 7 0 -1.533334 1.142493 -0.014376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090436 0.000000 3 H 1.091512 1.789303 0.000000 4 H 1.089648 1.799467 1.789031 0.000000 5 C 2.472033 3.410468 2.683715 2.686751 0.000000 6 H 2.722825 3.694676 2.476377 3.088588 1.091270 7 H 3.407065 4.220889 3.693163 3.651083 1.090227 8 H 2.654860 3.661312 2.962103 2.407267 1.089228 9 C 2.474926 2.670124 2.719595 3.406716 2.471243 10 H 2.722226 2.457662 3.105179 3.693902 3.416413 11 H 3.417149 3.679310 3.694650 4.224303 2.665273 12 H 2.676372 2.972066 2.461456 3.676545 2.720730 13 C 2.490799 2.717901 3.436939 2.679302 2.475884 14 H 3.397891 3.660169 4.211932 3.675025 2.678745 15 H 2.653271 2.418861 3.660074 2.960858 3.399157 16 O 2.871365 3.288350 3.832126 2.491775 2.744864 17 H 3.135733 3.315338 4.170360 2.619637 3.599986 18 N 1.505371 2.120393 2.121911 2.114616 1.509679 6 7 8 9 10 6 H 0.000000 7 H 1.793747 0.000000 8 H 1.792767 1.791311 0.000000 9 C 2.657963 2.709019 3.409724 0.000000 10 H 3.672960 3.680115 4.234491 1.091199 0.000000 11 H 2.943382 2.443557 3.676553 1.090865 1.789292 12 H 2.447551 3.110364 3.687775 1.090688 1.785618 13 C 3.419632 2.641093 2.722720 2.472657 2.672680 14 H 3.633407 2.382575 3.105069 2.587467 2.893522 15 H 4.216041 3.643206 3.680776 2.680570 2.418224 16 O 3.766356 3.014278 2.412598 3.671672 3.970801 17 H 4.559010 3.961428 3.206271 4.261217 4.355461 18 N 2.116399 2.122588 2.126796 1.505330 2.131340 11 12 13 14 15 11 H 0.000000 12 H 1.786137 0.000000 13 C 2.708359 3.421625 0.000000 14 H 2.355976 3.601282 1.094016 0.000000 15 H 3.073412 3.656157 1.091429 1.801956 0.000000 16 O 3.933122 4.471001 1.389179 2.069105 2.090030 17 H 4.637946 5.068043 1.950297 2.750180 2.178885 18 N 2.129966 2.118948 1.545722 2.111413 2.126768 16 17 18 16 O 0.000000 17 H 0.965511 0.000000 18 N 2.365232 2.999773 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410038 1.459003 -0.424992 2 1 0 0.448061 2.076445 0.472990 3 1 0 1.293728 1.635404 -1.040925 4 1 0 -0.494748 1.653490 -1.000204 5 6 0 0.373816 -0.878796 -1.227695 6 1 0 1.310925 -0.731992 -1.767273 7 1 0 0.279963 -1.912916 -0.895457 8 1 0 -0.474949 -0.598628 -1.850207 9 6 0 1.598991 -0.304739 0.840261 10 1 0 1.567981 0.299162 1.748588 11 1 0 1.589773 -1.365760 1.093510 12 1 0 2.496598 -0.067075 0.268057 13 6 0 -0.873399 -0.272587 0.823393 14 1 0 -0.764596 -1.308225 1.158785 15 1 0 -0.845947 0.418442 1.667753 16 8 0 -1.965052 -0.102618 -0.018760 17 1 0 -2.524639 0.619654 0.293327 18 7 0 0.397370 0.012237 -0.009239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614570 2.7205520 2.7138683 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6059330205 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.74D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.934288 -0.356468 -0.004623 0.003871 Ang= -41.77 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) = -289.393635712 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 -0.001154648 -0.003152415 0.000019501 2 1 0.000618336 0.000488735 0.001076521 3 1 0.000540876 0.001043335 -0.000316358 4 1 -0.000868183 0.000958417 0.000631110 5 6 -0.001070597 0.000277042 0.004009546 6 1 0.000502034 -0.000839741 -0.001014974 7 1 0.000308879 -0.001156721 0.000582731 8 1 -0.001249770 -0.000310896 -0.001249621 9 6 0.000895245 -0.000459160 0.002029661 10 1 0.000122304 -0.000148568 0.000196931 11 1 0.000130047 0.000157035 0.000256656 12 1 -0.000873458 0.000150961 -0.000666904 13 6 0.009018695 -0.003981057 0.007692705 14 1 0.002602364 0.000712264 -0.001375311 15 1 -0.000850549 0.001100064 -0.001730450 16 8 -0.007491607 0.002623043 -0.005410858 17 1 0.001046935 0.000592579 -0.000241857 18 7 -0.002226902 0.001945085 -0.004489029 ------------------------------------------------------------------- Cartesian Forces: Max 0.009018695 RMS 0.002511354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010500401 RMS 0.001729142 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.26D-04 DEPred=-2.95D-04 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 3.5676D-01 1.9033D+00 Trust test= 7.64D-01 RLast= 6.34D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00230 0.00240 0.00307 0.00623 Eigenvalues --- 0.01969 0.04769 0.05133 0.05362 0.05765 Eigenvalues --- 0.05866 0.05891 0.05933 0.05982 0.06212 Eigenvalues --- 0.06353 0.08493 0.10674 0.13619 0.14482 Eigenvalues --- 0.14777 0.15941 0.15997 0.16000 0.16005 Eigenvalues --- 0.16011 0.16079 0.16081 0.16260 0.16954 Eigenvalues --- 0.22812 0.27374 0.28601 0.29486 0.32134 Eigenvalues --- 0.37128 0.37219 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37280 0.37355 0.37640 Eigenvalues --- 0.37858 0.54063 0.55500 RFO step: Lambda=-2.60070654D-03 EMin= 1.58453668D-04 Quartic linear search produced a step of -0.12245. Iteration 1 RMS(Cart)= 0.05788607 RMS(Int)= 0.00246175 Iteration 2 RMS(Cart)= 0.00266771 RMS(Int)= 0.00052988 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00052985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06063 0.00021 -0.00008 0.00792 0.00784 2.06847 R2 2.06266 -0.00091 -0.00010 -0.00778 -0.00788 2.05478 R3 2.05914 -0.00090 -0.00012 -0.00830 -0.00842 2.05072 R4 2.84474 0.00048 0.00025 0.02851 0.02876 2.87350 R5 2.06220 -0.00062 -0.00009 -0.00568 -0.00577 2.05643 R6 2.06023 -0.00007 -0.00005 0.00583 0.00577 2.06600 R7 2.05834 -0.00130 -0.00012 -0.00354 -0.00366 2.05468 R8 2.85288 0.00139 -0.00006 0.03114 0.03107 2.88395 R9 2.06207 -0.00019 -0.00010 0.00227 0.00217 2.06423 R10 2.06144 -0.00033 -0.00008 0.00222 0.00214 2.06358 R11 2.06110 -0.00036 -0.00010 0.00009 -0.00001 2.06110 R12 2.84466 -0.00026 -0.00038 0.03477 0.03439 2.87905 R13 2.06739 -0.00054 -0.00006 0.03656 0.03649 2.10389 R14 2.06250 0.00122 0.00018 0.03144 0.03161 2.09411 R15 2.62517 -0.00649 0.00101 -0.11578 -0.11477 2.51040 R16 2.92099 0.00269 -0.00178 -0.05302 -0.05479 2.86620 R17 1.82455 0.00099 0.00004 0.01228 0.01232 1.83687 A1 1.92299 -0.00111 0.00043 -0.04946 -0.04981 1.87318 A2 1.94186 -0.00135 -0.00007 -0.07262 -0.07277 1.86909 A3 1.89341 0.00153 -0.00033 0.04725 0.04646 1.93988 A4 1.92359 -0.00073 0.00043 0.01135 0.01024 1.93383 A5 1.89439 0.00076 -0.00057 0.03988 0.03808 1.93248 A6 1.88635 0.00103 0.00007 0.02867 0.02787 1.91422 A7 1.93072 -0.00148 0.00012 -0.05134 -0.05287 1.87786 A8 1.93047 -0.00034 0.00032 -0.00728 -0.00830 1.92217 A9 1.88207 0.00163 -0.00031 0.06813 0.06625 1.94832 A10 1.92950 -0.00106 0.00033 -0.05980 -0.05935 1.87015 A11 1.89149 0.00142 -0.00024 0.04388 0.04282 1.93431 A12 1.89823 -0.00004 -0.00026 0.01200 0.01107 1.90930 A13 1.92282 0.00011 0.00046 -0.03202 -0.03210 1.89072 A14 1.91718 -0.00051 0.00054 -0.04590 -0.04626 1.87092 A15 1.90767 -0.00032 -0.00052 0.03067 0.02938 1.93704 A16 1.91845 -0.00058 0.00048 -0.04737 -0.04802 1.87043 A17 1.90612 -0.00026 -0.00051 0.03745 0.03604 1.94216 A18 1.89124 0.00160 -0.00049 0.05966 0.05810 1.94934 A19 1.93873 0.00002 -0.00030 -0.07564 -0.07626 1.86247 A20 1.96040 -0.00479 0.00080 0.01606 0.01560 1.97601 A21 1.83155 -0.00032 0.00071 0.03696 0.03706 1.86861 A22 1.99467 -0.00286 -0.00017 -0.01736 -0.01808 1.97659 A23 1.85395 -0.00159 -0.00004 0.03151 0.03150 1.88545 A24 1.87229 0.01050 -0.00101 0.01937 0.01771 1.89000 A25 1.92946 0.00126 -0.00082 0.06660 0.06578 1.99524 A26 1.92246 -0.00058 -0.00005 -0.04281 -0.04277 1.87969 A27 1.92998 -0.00031 -0.00072 -0.00243 -0.00325 1.92673 A28 1.91005 0.00027 0.00035 0.00356 0.00389 1.91394 A29 1.92159 -0.00043 -0.00055 0.01304 0.01199 1.93358 A30 1.88933 0.00113 0.00109 0.00831 0.00903 1.89836 A31 1.88964 -0.00004 -0.00008 0.02171 0.02144 1.91108 D1 -3.12116 0.00082 0.00049 0.02311 0.02333 -3.09784 D2 -0.99323 -0.00031 -0.00071 0.00918 0.00842 -0.98480 D3 1.08688 -0.00039 -0.00103 0.03667 0.03539 1.12227 D4 -1.03167 0.00081 0.00049 0.01391 0.01411 -1.01756 D5 1.09627 -0.00033 -0.00071 -0.00002 -0.00079 1.09548 D6 -3.10681 -0.00040 -0.00104 0.02746 0.02617 -3.08064 D7 1.05450 0.00095 0.00072 0.06638 0.06740 1.12190 D8 -3.10075 -0.00018 -0.00048 0.05245 0.05249 -3.04825 D9 -1.02065 -0.00025 -0.00080 0.07994 0.07946 -0.94118 D10 1.13337 -0.00065 -0.00502 -0.07228 -0.07741 1.05596 D11 -0.99953 0.00041 -0.00372 -0.04949 -0.05325 -1.05278 D12 -3.06205 0.00003 -0.00395 -0.08805 -0.09210 3.12904 D13 -3.05919 -0.00070 -0.00519 -0.07034 -0.07509 -3.13428 D14 1.09109 0.00036 -0.00388 -0.04755 -0.05093 1.04017 D15 -0.97143 -0.00002 -0.00412 -0.08611 -0.08977 -1.06120 D16 -0.96075 -0.00116 -0.00508 -0.10973 -0.11522 -1.07597 D17 -3.09365 -0.00010 -0.00378 -0.08693 -0.09106 3.09848 D18 1.12702 -0.00048 -0.00401 -0.12550 -0.12990 0.99711 D19 1.07809 0.00049 -0.00192 -0.02430 -0.02608 1.05202 D20 -3.07664 -0.00073 -0.00283 -0.07105 -0.07390 3.13265 D21 -1.01431 0.00038 -0.00187 -0.04074 -0.04245 -1.05676 D22 -3.10036 0.00027 -0.00198 -0.02177 -0.02385 -3.12421 D23 -0.97191 -0.00095 -0.00289 -0.06852 -0.07168 -1.04358 D24 1.09042 0.00015 -0.00193 -0.03820 -0.04022 1.05020 D25 -1.01082 0.00036 -0.00198 -0.02199 -0.02386 -1.03468 D26 1.11764 -0.00086 -0.00289 -0.06874 -0.07168 1.04595 D27 -3.10322 0.00024 -0.00193 -0.03842 -0.04023 3.13973 D28 2.23416 -0.00348 -0.04385 -0.12225 -0.16596 2.06820 D29 0.00497 0.00324 -0.04400 -0.01562 -0.06009 -0.05512 D30 -2.04529 -0.00015 -0.04318 -0.05762 -0.10048 -2.14577 D31 -3.05640 -0.00010 -0.00213 -0.02529 -0.02720 -3.08360 D32 1.13123 -0.00024 -0.00293 0.01951 0.01691 1.14814 D33 -0.95154 -0.00035 -0.00284 -0.01299 -0.01553 -0.96707 D34 -1.00158 -0.00095 -0.00215 -0.07958 -0.08194 -1.08352 D35 -3.09713 -0.00109 -0.00295 -0.03479 -0.03784 -3.13497 D36 1.10328 -0.00120 -0.00287 -0.06728 -0.07027 1.03301 D37 1.13855 0.00050 -0.00291 -0.07203 -0.07515 1.06340 D38 -0.95701 0.00036 -0.00372 -0.02723 -0.03104 -0.98805 D39 -3.03978 0.00025 -0.00363 -0.05973 -0.06348 -3.10326 Item Value Threshold Converged? Maximum Force 0.010500 0.000002 NO RMS Force 0.001729 0.000001 NO Maximum Displacement 0.177008 0.000006 NO RMS Displacement 0.057761 0.000004 NO Predicted change in Energy=-1.615585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977217 1.867772 1.181249 2 1 0 -1.351343 2.894989 1.235759 3 1 0 -1.276444 1.365105 2.097818 4 1 0 0.104010 1.925573 1.108768 5 6 0 -1.015438 -0.289889 0.000050 6 1 0 -1.338973 -0.811379 0.898709 7 1 0 -1.380901 -0.856563 -0.860522 8 1 0 0.070269 -0.282966 -0.058224 9 6 0 -3.057214 1.170015 -0.016514 10 1 0 -3.431827 2.195992 -0.032547 11 1 0 -3.472832 0.639196 -0.875554 12 1 0 -3.457182 0.694675 0.879963 13 6 0 -1.032225 1.814270 -1.300417 14 1 0 -1.511985 1.291946 -2.158617 15 1 0 -1.409675 2.856120 -1.310127 16 8 0 0.293876 1.736793 -1.315217 17 1 0 0.744320 2.595629 -1.381136 18 7 0 -1.534006 1.144995 -0.035211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094585 0.000000 3 H 1.087341 1.757641 0.000000 4 H 1.085194 1.753267 1.788295 0.000000 5 C 2.460121 3.432675 2.684728 2.718583 0.000000 6 H 2.718188 3.721682 2.485731 3.101166 1.088216 7 H 3.428380 4.297605 3.701148 3.717976 1.093283 8 H 2.694290 3.714131 3.029570 2.498130 1.087292 9 C 2.499577 2.730150 2.771210 3.439544 2.510069 10 H 2.757922 2.534879 3.142373 3.725301 3.466930 11 H 3.459470 3.747927 3.767228 4.287901 2.769236 12 H 2.759920 3.066354 2.586169 3.774858 2.775920 13 C 2.482852 2.775244 3.436480 2.666007 2.473658 14 H 3.431072 3.757305 4.263576 3.699828 2.721876 15 H 2.714923 2.546851 3.722227 3.001369 3.430651 16 O 2.804492 3.248945 3.775297 2.438727 2.748030 17 H 3.171638 3.365942 4.207232 2.656802 3.651115 18 N 1.520591 2.170532 2.159769 2.145014 1.526123 6 7 8 9 10 6 H 0.000000 7 H 1.760311 0.000000 8 H 1.783510 1.754591 0.000000 9 C 2.777752 2.762136 3.448775 0.000000 10 H 3.780417 3.769606 4.290754 1.092346 0.000000 11 H 3.131378 2.571710 3.751263 1.091997 1.770863 12 H 2.599107 3.121950 3.778742 1.090685 1.757063 13 C 3.438646 2.729181 2.675245 2.482751 2.740674 14 H 3.714990 2.513628 3.065212 2.644089 3.003875 15 H 4.281881 3.739918 3.689357 2.689009 2.481346 16 O 3.749779 3.120435 2.389447 3.638361 3.966984 17 H 4.598425 4.087204 3.238943 4.283251 4.406655 18 N 2.176613 2.170441 2.147860 1.523528 2.169406 11 12 13 14 15 11 H 0.000000 12 H 1.756464 0.000000 13 C 2.741873 3.447893 0.000000 14 H 2.432540 3.656979 1.113328 0.000000 15 H 3.059448 3.696028 1.108158 1.782426 0.000000 16 O 3.947924 4.469369 1.328445 2.042143 2.038383 17 H 4.676282 5.136032 1.942460 2.719371 2.170851 18 N 2.172798 2.176910 1.516726 2.128599 2.137479 16 17 18 16 O 0.000000 17 H 0.972032 0.000000 18 N 2.308634 3.017718 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362327 0.642129 1.381405 2 1 0 0.395660 -0.114722 2.171456 3 1 0 1.225981 1.288901 1.515933 4 1 0 -0.560038 1.198815 1.511752 5 6 0 0.396429 1.119205 -1.031774 6 1 0 1.275651 1.751631 -0.925843 7 1 0 0.403124 0.711172 -2.046038 8 1 0 -0.507476 1.715173 -0.931865 9 6 0 1.606753 -0.894312 -0.147856 10 1 0 1.603975 -1.692504 0.597866 11 1 0 1.644192 -1.350655 -1.139223 12 1 0 2.532911 -0.333464 -0.016428 13 6 0 -0.874773 -0.828866 -0.190318 14 1 0 -0.787851 -1.326904 -1.182237 15 1 0 -0.876534 -1.633790 0.571330 16 8 0 -1.924645 -0.019849 -0.100730 17 1 0 -2.567664 -0.272710 0.582961 18 7 0 0.381544 -0.001583 0.003921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4931948 2.7432523 2.7230072 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6358240920 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= 4.44D-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= 0.754230 -0.656528 0.005767 -0.008660 Ang= -82.08 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) = -289.387799702 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.003523053 0.009581032 0.001081478 2 1 -0.004090556 -0.002313657 -0.005578640 3 1 -0.000480672 -0.005413085 -0.001451496 4 1 0.002202003 -0.005655232 -0.001562150 5 6 -0.000559196 -0.005953486 -0.007006623 6 1 -0.002371680 0.005904985 0.003817309 7 1 -0.003595867 0.005670820 -0.001308747 8 1 0.000731052 0.004115575 0.002072094 9 6 -0.003937395 0.000012485 0.000050706 10 1 0.006106152 0.001603509 -0.000891812 11 1 0.006401469 -0.000544330 -0.002181597 12 1 0.007310441 -0.001631873 0.002489552 13 6 -0.039673987 0.017926989 -0.016979452 14 1 0.004559200 -0.000614307 0.009586227 15 1 -0.001477500 -0.007296130 0.004292091 16 8 0.049384794 -0.000036504 -0.006490547 17 1 -0.005314882 -0.005508654 0.000880386 18 7 -0.011670322 -0.009848137 0.019181222 ------------------------------------------------------------------- Cartesian Forces: Max 0.049384794 RMS 0.010641055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044377774 RMS 0.006633817 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 12 11 DE= 5.84D-03 DEPred=-1.62D-03 R=-3.61D+00 Trust test=-3.61D+00 RLast= 5.01D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 -1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84360. Iteration 1 RMS(Cart)= 0.04818105 RMS(Int)= 0.00178543 Iteration 2 RMS(Cart)= 0.00194883 RMS(Int)= 0.00006942 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00006931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06847 -0.00105 -0.00661 0.00000 -0.00661 2.06185 R2 2.05478 0.00141 0.00665 0.00000 0.00665 2.06143 R3 2.05072 0.00200 0.00710 0.00000 0.00710 2.05782 R4 2.87350 -0.00997 -0.02426 0.00000 -0.02426 2.84924 R5 2.05643 0.00103 0.00487 0.00000 0.00487 2.06130 R6 2.06600 -0.00071 -0.00487 0.00000 -0.00487 2.06113 R7 2.05468 0.00065 0.00309 0.00000 0.00309 2.05777 R8 2.88395 -0.01118 -0.02621 0.00000 -0.02621 2.85774 R9 2.06423 -0.00058 -0.00183 0.00000 -0.00183 2.06241 R10 2.06358 -0.00046 -0.00181 0.00000 -0.00181 2.06177 R11 2.06110 0.00008 0.00001 0.00000 0.00001 2.06110 R12 2.87905 -0.01589 -0.02901 0.00000 -0.02901 2.85004 R13 2.10389 -0.00907 -0.03079 0.00000 -0.03079 2.07310 R14 2.09411 -0.00639 -0.02667 0.00000 -0.02667 2.06745 R15 2.51040 0.04438 0.09682 0.00000 0.09682 2.60722 R16 2.86620 0.01171 0.04622 0.00000 0.04622 2.91242 R17 1.83687 -0.00739 -0.01039 0.00000 -0.01039 1.82648 A1 1.87318 0.00672 0.04202 0.00000 0.04212 1.91531 A2 1.86909 0.00714 0.06139 0.00000 0.06141 1.93050 A3 1.93988 -0.00779 -0.03920 0.00000 -0.03914 1.90074 A4 1.93383 0.00256 -0.00863 0.00000 -0.00843 1.92540 A5 1.93248 -0.00482 -0.03213 0.00000 -0.03197 1.90050 A6 1.91422 -0.00326 -0.02351 0.00000 -0.02340 1.89082 A7 1.87786 0.00765 0.04460 0.00000 0.04482 1.92268 A8 1.92217 0.00468 0.00700 0.00000 0.00718 1.92935 A9 1.94832 -0.00821 -0.05589 0.00000 -0.05570 1.89263 A10 1.87015 0.00615 0.05007 0.00000 0.05006 1.92021 A11 1.93431 -0.00690 -0.03612 0.00000 -0.03602 1.89829 A12 1.90930 -0.00261 -0.00934 0.00000 -0.00925 1.90004 A13 1.89072 0.00625 0.02708 0.00000 0.02716 1.91788 A14 1.87092 0.00753 0.03902 0.00000 0.03914 1.91007 A15 1.93704 -0.00564 -0.02478 0.00000 -0.02469 1.91236 A16 1.87043 0.00775 0.04051 0.00000 0.04066 1.91109 A17 1.94216 -0.00640 -0.03040 0.00000 -0.03029 1.91187 A18 1.94934 -0.00818 -0.04901 0.00000 -0.04888 1.90046 A19 1.86247 0.00412 0.06433 0.00000 0.06438 1.92684 A20 1.97601 -0.00310 -0.01316 0.00000 -0.01300 1.96301 A21 1.86861 -0.00630 -0.03126 0.00000 -0.03118 1.83742 A22 1.97659 0.00153 0.01525 0.00000 0.01533 1.99191 A23 1.88545 -0.00761 -0.02657 0.00000 -0.02657 1.85887 A24 1.89000 0.01039 -0.01494 0.00000 -0.01486 1.87514 A25 1.99524 -0.00393 -0.05549 0.00000 -0.05549 1.93975 A26 1.87969 0.00184 0.03608 0.00000 0.03607 1.91576 A27 1.92673 -0.00098 0.00274 0.00000 0.00276 1.92949 A28 1.91394 0.00058 -0.00328 0.00000 -0.00328 1.91066 A29 1.93358 -0.00157 -0.01012 0.00000 -0.01005 1.92353 A30 1.89836 0.00046 -0.00762 0.00000 -0.00757 1.89079 A31 1.91108 -0.00026 -0.01809 0.00000 -0.01806 1.89301 D1 -3.09784 0.00152 -0.01968 0.00000 -0.01964 -3.11748 D2 -0.98480 0.00017 -0.00711 0.00000 -0.00710 -0.99190 D3 1.12227 -0.00040 -0.02986 0.00000 -0.02982 1.09245 D4 -1.01756 0.00173 -0.01190 0.00000 -0.01186 -1.02942 D5 1.09548 0.00038 0.00067 0.00000 0.00068 1.09616 D6 -3.08064 -0.00020 -0.02208 0.00000 -0.02204 -3.10268 D7 1.12190 -0.00046 -0.05686 0.00000 -0.05690 1.06500 D8 -3.04825 -0.00181 -0.04428 0.00000 -0.04436 -3.09261 D9 -0.94118 -0.00239 -0.06703 0.00000 -0.06708 -1.00826 D10 1.05596 -0.00128 0.06531 0.00000 0.06532 1.12128 D11 -1.05278 -0.00030 0.04492 0.00000 0.04493 -1.00786 D12 3.12904 0.00070 0.07769 0.00000 0.07771 -3.07644 D13 -3.13428 -0.00174 0.06335 0.00000 0.06329 -3.07099 D14 1.04017 -0.00076 0.04296 0.00000 0.04289 1.08306 D15 -1.06120 0.00024 0.07573 0.00000 0.07567 -0.98553 D16 -1.07597 0.00006 0.09720 0.00000 0.09726 -0.97871 D17 3.09848 0.00104 0.07681 0.00000 0.07686 -3.10784 D18 0.99711 0.00203 0.10959 0.00000 0.10964 1.10676 D19 1.05202 -0.00008 0.02200 0.00000 0.02198 1.07400 D20 3.13265 0.00057 0.06234 0.00000 0.06235 -3.08819 D21 -1.05676 -0.00001 0.03581 0.00000 0.03579 -1.02097 D22 -3.12421 -0.00032 0.02012 0.00000 0.02013 -3.10408 D23 -1.04358 0.00033 0.06047 0.00000 0.06050 -0.98308 D24 1.05020 -0.00025 0.03393 0.00000 0.03394 1.08414 D25 -1.03468 -0.00036 0.02013 0.00000 0.02011 -1.01456 D26 1.04595 0.00030 0.06047 0.00000 0.06048 1.10643 D27 3.13973 -0.00029 0.03394 0.00000 0.03392 -3.10953 D28 2.06820 0.00260 0.14000 0.00000 0.13998 2.20818 D29 -0.05512 -0.00169 0.05069 0.00000 0.05075 -0.00437 D30 -2.14577 -0.00021 0.08476 0.00000 0.08472 -2.06105 D31 -3.08360 0.00139 0.02294 0.00000 0.02292 -3.06068 D32 1.14814 -0.00142 -0.01426 0.00000 -0.01431 1.13383 D33 -0.96707 0.00038 0.01310 0.00000 0.01306 -0.95401 D34 -1.08352 -0.00067 0.06913 0.00000 0.06915 -1.01436 D35 -3.13497 -0.00348 0.03192 0.00000 0.03193 -3.10304 D36 1.03301 -0.00168 0.05928 0.00000 0.05930 1.09230 D37 1.06340 0.00285 0.06339 0.00000 0.06342 1.12682 D38 -0.98805 0.00004 0.02619 0.00000 0.02620 -0.96185 D39 -3.10326 0.00183 0.05355 0.00000 0.05357 -3.04969 Item Value Threshold Converged? Maximum Force 0.044378 0.000002 NO RMS Force 0.006634 0.000001 NO Maximum Displacement 0.148210 0.000006 NO RMS Displacement 0.048642 0.000004 NO Predicted change in Energy=-2.882219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985835 1.882414 1.176667 2 1 0 -1.383163 2.898582 1.175849 3 1 0 -1.297479 1.365707 2.085440 4 1 0 0.100530 1.895567 1.102828 5 6 0 -1.021407 -0.280100 -0.016894 6 1 0 -1.414647 -0.787853 0.864797 7 1 0 -1.367854 -0.778133 -0.923301 8 1 0 0.067136 -0.262519 0.005976 9 6 0 -3.041551 1.153809 -0.001301 10 1 0 -3.400240 2.183062 -0.056852 11 1 0 -3.419896 0.582608 -0.850392 12 1 0 -3.387933 0.698322 0.927219 13 6 0 -1.054411 1.829795 -1.311376 14 1 0 -1.556276 1.293575 -2.126294 15 1 0 -1.406058 2.864627 -1.262368 16 8 0 0.318408 1.702485 -1.363117 17 1 0 0.749392 2.567522 -1.351018 18 7 0 -1.533504 1.142805 -0.017633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091085 0.000000 3 H 1.090860 1.784490 0.000000 4 H 1.088951 1.792404 1.789052 0.000000 5 C 2.470287 3.414311 2.684157 2.691848 0.000000 6 H 2.722401 3.699669 2.478208 3.090819 1.090793 7 H 3.410911 4.233781 3.695067 3.661970 1.090705 8 H 2.660828 3.669404 2.972787 2.421061 1.088925 9 C 2.478798 2.679583 2.727851 3.412034 2.477361 10 H 2.727876 2.469843 3.111124 3.699041 3.424560 11 H 3.423904 3.690213 3.706347 4.234658 2.681741 12 H 2.689679 2.986983 2.481305 3.692372 2.729305 13 C 2.489545 2.727027 3.436978 2.677050 2.475567 14 H 3.403187 3.675617 4.220293 3.678943 2.685536 15 H 2.662747 2.438561 3.669655 2.966991 3.404184 16 O 2.860757 3.282124 3.823226 2.483070 2.745554 17 H 3.141589 3.323018 4.176516 2.625625 3.608957 18 N 1.507752 2.128322 2.127982 2.119469 1.512251 6 7 8 9 10 6 H 0.000000 7 H 1.788736 0.000000 8 H 1.791432 1.785668 0.000000 9 C 2.677124 2.717305 3.416134 0.000000 10 H 3.690305 3.694591 4.243526 1.091378 0.000000 11 H 2.973392 2.463292 3.688766 1.091042 1.786490 12 H 2.471128 3.112084 3.702622 1.090687 1.781292 13 C 3.423095 2.655210 2.714970 2.474264 2.683569 14 H 3.646783 2.403054 3.098946 2.596377 2.911010 15 H 4.226761 3.658706 3.682124 2.681795 2.427872 16 O 3.764155 3.031565 2.408068 3.666730 3.970595 17 H 4.566338 3.982346 3.211858 4.265158 4.363728 18 N 2.126088 2.130183 2.130150 1.508176 2.137376 11 12 13 14 15 11 H 0.000000 12 H 1.781661 0.000000 13 C 2.713577 3.425911 0.000000 14 H 2.367801 3.610158 1.097037 0.000000 15 H 3.071299 3.662649 1.094045 1.799205 0.000000 16 O 3.935979 4.471124 1.379680 2.064965 2.081948 17 H 4.644726 5.079541 1.949236 2.745924 2.177636 18 N 2.136770 2.128197 1.541187 2.114167 2.128445 16 17 18 16 O 0.000000 17 H 0.966531 0.000000 18 N 2.356511 3.003223 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402175 1.478630 -0.353719 2 1 0 0.439471 2.059788 0.568957 3 1 0 1.282810 1.693769 -0.960491 4 1 0 -0.505553 1.703224 -0.911754 5 6 0 0.377694 -0.813633 -1.274180 6 1 0 1.306149 -0.631602 -1.817009 7 1 0 0.299803 -1.867859 -1.005521 8 1 0 -0.480708 -0.517704 -1.875288 9 6 0 1.600403 -0.341314 0.828013 10 1 0 1.573795 0.219719 1.763769 11 1 0 1.598908 -1.412126 1.037134 12 1 0 2.502579 -0.079937 0.273612 13 6 0 -0.873638 -0.318721 0.803718 14 1 0 -0.767983 -1.372591 1.089524 15 1 0 -0.850862 0.321122 1.690858 16 8 0 -1.958824 -0.102007 -0.020250 17 1 0 -2.532080 0.591166 0.333404 18 7 0 0.394923 0.011331 -0.006884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506162 2.7219919 2.7170659 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5916440963 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 -0.025349 -0.000165 -0.001716 Ang= -2.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.770641 0.637210 -0.004983 0.007109 Ang= 79.18 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393840077 A.U. after 8 cycles NFock= 8 Conv=0.15D-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 -0.001543628 -0.001117848 0.000134159 2 1 -0.000081604 -0.000035581 0.000018455 3 1 0.000377106 0.000027683 -0.000529977 4 1 -0.000438889 -0.000111725 0.000298804 5 6 -0.000979076 -0.000651026 0.002267739 6 1 0.000009702 0.000280841 -0.000298764 7 1 -0.000276840 -0.000024805 0.000335206 8 1 -0.000990456 0.000383104 -0.000683107 9 6 0.000170262 -0.000436344 0.001737967 10 1 0.001081279 0.000100824 0.000015416 11 1 0.001142998 0.000057094 -0.000099863 12 1 0.000475558 -0.000068355 -0.000222481 13 6 0.002304236 -0.000470219 0.004161572 14 1 0.003059630 0.000609445 0.000429774 15 1 -0.000867766 -0.000362937 -0.000849741 16 8 0.000170153 0.002096477 -0.005740501 17 1 0.000030322 -0.000389127 -0.000126184 18 7 -0.003642985 0.000112501 -0.000848474 ------------------------------------------------------------------- Cartesian Forces: Max 0.005740501 RMS 0.001393084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010471208 RMS 0.001551505 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 ITU= 0 -1 1 0 -1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00230 0.00241 0.00329 0.00612 Eigenvalues --- 0.04562 0.04977 0.05209 0.05665 0.05739 Eigenvalues --- 0.05788 0.05838 0.05877 0.05895 0.06278 Eigenvalues --- 0.06312 0.10361 0.13576 0.14382 0.14747 Eigenvalues --- 0.15248 0.15973 0.15983 0.16000 0.16003 Eigenvalues --- 0.16039 0.16052 0.16252 0.16645 0.17695 Eigenvalues --- 0.22741 0.28479 0.28743 0.31780 0.36387 Eigenvalues --- 0.36516 0.37224 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37249 0.37313 0.37350 0.37447 Eigenvalues --- 0.39347 0.48245 0.55729 RFO step: Lambda=-9.02451980D-04 EMin= 2.45480385D-04 Quartic linear search produced a step of -0.00296. Iteration 1 RMS(Cart)= 0.03197184 RMS(Int)= 0.01290936 Iteration 2 RMS(Cart)= 0.01056590 RMS(Int)= 0.00039978 Iteration 3 RMS(Cart)= 0.00038286 RMS(Int)= 0.00009554 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00009554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06185 0.00000 0.00000 0.00244 0.00243 2.06428 R2 2.06143 -0.00056 0.00000 0.00093 0.00093 2.06236 R3 2.05782 -0.00046 0.00000 0.00176 0.00177 2.05959 R4 2.84924 -0.00128 -0.00001 -0.00449 -0.00451 2.84473 R5 2.06130 -0.00038 0.00000 0.00130 0.00130 2.06260 R6 2.06113 -0.00018 0.00000 0.00198 0.00198 2.06311 R7 2.05777 -0.00100 0.00000 0.00100 0.00101 2.05878 R8 2.85774 -0.00075 -0.00001 -0.00226 -0.00227 2.85547 R9 2.06241 -0.00026 0.00000 0.00185 0.00185 2.06425 R10 2.06177 -0.00035 0.00000 0.00169 0.00169 2.06346 R11 2.06110 -0.00031 0.00000 0.00141 0.00141 2.06251 R12 2.85004 -0.00286 -0.00002 -0.00108 -0.00109 2.84895 R13 2.07310 -0.00202 -0.00002 -0.00287 -0.00288 2.07021 R14 2.06745 -0.00010 -0.00001 0.00063 0.00062 2.06806 R15 2.60722 0.00026 0.00005 -0.00672 -0.00666 2.60055 R16 2.91242 0.00391 0.00003 0.01489 0.01491 2.92733 R17 1.82648 -0.00034 -0.00001 0.00007 0.00006 1.82654 A1 1.91531 0.00013 0.00002 -0.00145 -0.00143 1.91387 A2 1.93050 0.00001 0.00003 0.00062 0.00065 1.93115 A3 1.90074 0.00000 -0.00002 0.00242 0.00239 1.90313 A4 1.92540 -0.00020 -0.00001 -0.00335 -0.00335 1.92205 A5 1.90050 -0.00022 -0.00002 0.00167 0.00165 1.90215 A6 1.89082 0.00027 -0.00001 0.00022 0.00020 1.89102 A7 1.92268 -0.00005 0.00002 -0.00106 -0.00104 1.92163 A8 1.92935 0.00049 0.00000 0.00267 0.00267 1.93202 A9 1.89263 -0.00009 -0.00003 0.00334 0.00330 1.89593 A10 1.92021 0.00014 0.00003 -0.00229 -0.00226 1.91795 A11 1.89829 0.00001 -0.00002 0.00119 0.00117 1.89946 A12 1.90004 -0.00051 -0.00001 -0.00381 -0.00382 1.89623 A13 1.91788 0.00111 0.00001 0.00010 0.00011 1.91798 A14 1.91007 0.00077 0.00002 0.00040 0.00042 1.91049 A15 1.91236 -0.00123 -0.00001 -0.00154 -0.00156 1.91080 A16 1.91109 0.00074 0.00002 -0.00011 -0.00008 1.91100 A17 1.91187 -0.00132 -0.00002 -0.00252 -0.00254 1.90933 A18 1.90046 -0.00007 -0.00003 0.00371 0.00368 1.90414 A19 1.92684 0.00063 0.00004 -0.00108 -0.00117 1.92567 A20 1.96301 -0.00458 -0.00001 -0.03546 -0.03543 1.92758 A21 1.83742 -0.00123 -0.00002 -0.00524 -0.00495 1.83248 A22 1.99191 -0.00221 0.00001 0.00337 0.00289 1.99480 A23 1.85887 -0.00251 -0.00001 -0.00139 -0.00172 1.85715 A24 1.87514 0.01047 -0.00001 0.04283 0.04272 1.91786 A25 1.93975 0.00037 -0.00003 0.00353 0.00350 1.94324 A26 1.91576 -0.00018 0.00002 -0.00306 -0.00304 1.91272 A27 1.92949 -0.00040 0.00000 -0.00151 -0.00151 1.92798 A28 1.91066 0.00031 0.00000 0.00010 0.00010 1.91076 A29 1.92353 -0.00064 -0.00001 0.00055 0.00053 1.92406 A30 1.89079 0.00103 0.00000 0.00132 0.00131 1.89210 A31 1.89301 -0.00007 -0.00001 0.00274 0.00272 1.89574 D1 -3.11748 0.00092 -0.00001 -0.00121 -0.00123 -3.11871 D2 -0.99190 -0.00026 0.00000 -0.00355 -0.00355 -0.99545 D3 1.09245 -0.00040 -0.00002 -0.00104 -0.00106 1.09138 D4 -1.02942 0.00095 -0.00001 -0.00057 -0.00057 -1.02999 D5 1.09616 -0.00023 0.00000 -0.00290 -0.00290 1.09326 D6 -3.10268 -0.00037 -0.00001 -0.00040 -0.00041 -3.10309 D7 1.06500 0.00075 -0.00003 -0.00350 -0.00354 1.06146 D8 -3.09261 -0.00044 -0.00002 -0.00584 -0.00586 -3.09847 D9 -1.00826 -0.00058 -0.00004 -0.00333 -0.00337 -1.01163 D10 1.12128 -0.00074 0.00004 -0.01227 -0.01224 1.10904 D11 -1.00786 0.00030 0.00002 -0.00873 -0.00871 -1.01656 D12 -3.07644 0.00014 0.00004 -0.01315 -0.01311 -3.08955 D13 -3.07099 -0.00085 0.00003 -0.01092 -0.01089 -3.08188 D14 1.08306 0.00019 0.00002 -0.00738 -0.00735 1.07570 D15 -0.98553 0.00003 0.00004 -0.01180 -0.01176 -0.99729 D16 -0.97871 -0.00098 0.00005 -0.01523 -0.01518 -0.99389 D17 -3.10784 0.00007 0.00004 -0.01169 -0.01164 -3.11949 D18 1.10676 -0.00010 0.00006 -0.01611 -0.01605 1.09071 D19 1.07400 0.00040 0.00001 0.01236 0.01238 1.08637 D20 -3.08819 -0.00052 0.00003 0.00788 0.00791 -3.08028 D21 -1.02097 0.00032 0.00002 0.01144 0.01146 -1.00951 D22 -3.10408 0.00017 0.00001 0.00995 0.00997 -3.09411 D23 -0.98308 -0.00075 0.00003 0.00547 0.00550 -0.97757 D24 1.08414 0.00009 0.00002 0.00903 0.00905 1.09319 D25 -1.01456 0.00024 0.00001 0.01056 0.01057 -1.00400 D26 1.10643 -0.00068 0.00003 0.00607 0.00611 1.11254 D27 -3.10953 0.00016 0.00002 0.00963 0.00965 -3.09988 D28 2.20818 -0.00252 0.00008 0.25570 0.25614 2.46432 D29 -0.00437 0.00247 0.00003 0.28512 0.28516 0.28079 D30 -2.06105 -0.00014 0.00005 0.25605 0.25572 -1.80533 D31 -3.06068 0.00012 0.00001 -0.04193 -0.04190 -3.10258 D32 1.13383 -0.00045 -0.00001 -0.03906 -0.03906 1.09477 D33 -0.95401 -0.00023 0.00001 -0.04204 -0.04202 -0.99603 D34 -1.01436 -0.00090 0.00004 -0.04628 -0.04634 -1.06071 D35 -3.10304 -0.00146 0.00002 -0.04342 -0.04350 3.13665 D36 1.09230 -0.00125 0.00003 -0.04639 -0.04646 1.04585 D37 1.12682 0.00086 0.00003 -0.01936 -0.01924 1.10759 D38 -0.96185 0.00029 0.00001 -0.01649 -0.01639 -0.97824 D39 -3.04969 0.00051 0.00003 -0.01947 -0.01935 -3.06905 Item Value Threshold Converged? Maximum Force 0.010471 0.000002 NO RMS Force 0.001552 0.000001 NO Maximum Displacement 0.279772 0.000006 NO RMS Displacement 0.038422 0.000004 NO Predicted change in Energy=-5.556643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976781 1.878975 1.165352 2 1 0 -1.366358 2.899518 1.165572 3 1 0 -1.286836 1.367463 2.078190 4 1 0 0.110375 1.882655 1.088343 5 6 0 -1.027679 -0.282840 -0.017340 6 1 0 -1.407894 -0.784517 0.874336 7 1 0 -1.388707 -0.788483 -0.915062 8 1 0 0.061637 -0.265504 -0.014414 9 6 0 -3.040739 1.159202 0.004331 10 1 0 -3.393885 2.190707 -0.062957 11 1 0 -3.425581 0.579117 -0.836930 12 1 0 -3.386456 0.716781 0.940263 13 6 0 -1.054021 1.825546 -1.327060 14 1 0 -1.530184 1.260015 -2.135508 15 1 0 -1.441192 2.848771 -1.299506 16 8 0 0.316137 1.741051 -1.423644 17 1 0 0.736868 2.582795 -1.202969 18 7 0 -1.533494 1.141023 -0.022767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092372 0.000000 3 H 1.091354 1.785046 0.000000 4 H 1.089885 1.794635 1.788133 0.000000 5 C 2.464710 3.411947 2.679908 2.684598 0.000000 6 H 2.713805 3.695761 2.468792 3.076482 1.091480 7 H 3.407806 4.234488 3.690263 3.660035 1.091752 8 H 2.658750 3.667274 2.977239 2.415168 1.089458 9 C 2.475069 2.679688 2.724048 3.409982 2.476361 10 H 2.729159 2.474381 3.114787 3.701381 3.423367 11 H 3.419852 3.692515 3.700492 4.231887 2.676683 12 H 2.684753 2.982600 2.475211 3.689040 2.734973 13 C 2.494181 2.732066 3.443802 2.682024 2.482207 14 H 3.403681 3.689436 4.222087 3.670467 2.668249 15 H 2.689183 2.466735 3.691467 3.007085 3.409095 16 O 2.897164 3.298010 3.869358 2.524375 2.807075 17 H 3.006808 3.183372 4.042081 2.476449 3.568081 18 N 1.505367 2.128941 2.127472 2.118227 1.511047 6 7 8 9 10 6 H 0.000000 7 H 1.789506 0.000000 8 H 1.794094 1.785546 0.000000 9 C 2.683493 2.714400 3.413924 0.000000 10 H 3.697923 3.690852 4.239807 1.092356 0.000000 11 H 2.976406 2.454646 3.681115 1.091935 1.788088 12 H 2.484542 3.114330 3.710208 1.091433 1.782965 13 C 3.432754 2.667378 2.709285 2.482672 2.684447 14 H 3.640636 2.388693 3.059436 2.621231 2.938543 15 H 4.234085 3.657891 3.688992 2.667055 2.403146 16 O 3.825113 3.092522 2.465150 3.694086 3.977174 17 H 4.500443 3.995807 3.159336 4.213609 4.303077 18 N 2.127974 2.130762 2.126695 1.507598 2.136470 11 12 13 14 15 11 H 0.000000 12 H 1.782947 0.000000 13 C 2.723620 3.436622 0.000000 14 H 2.396342 3.633349 1.095511 0.000000 15 H 3.050099 3.653218 1.094372 1.797488 0.000000 16 O 3.961663 4.510696 1.376154 2.036430 2.081023 17 H 4.634078 5.007719 1.948361 2.785480 2.196362 18 N 2.135086 2.130934 1.549079 2.116092 2.134241 16 17 18 16 O 0.000000 17 H 0.966563 0.000000 18 N 2.396586 2.937026 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407843 1.516560 0.020949 2 1 0 0.422038 1.856031 1.059137 3 1 0 1.300104 1.875489 -0.494893 4 1 0 -0.488011 1.872540 -0.487553 5 6 0 0.413077 -0.472089 -1.435088 6 1 0 1.345873 -0.151983 -1.902798 7 1 0 0.345692 -1.561750 -1.439629 8 1 0 -0.444312 -0.045535 -1.954562 9 6 0 1.591610 -0.533998 0.741972 10 1 0 1.536903 -0.228764 1.789389 11 1 0 1.595268 -1.623698 0.672245 12 1 0 2.504834 -0.137380 0.294824 13 6 0 -0.890098 -0.509681 0.677180 14 1 0 -0.800911 -1.601340 0.655505 15 1 0 -0.863490 -0.146389 1.709149 16 8 0 -1.993449 -0.103287 -0.037845 17 1 0 -2.442000 0.634443 0.396667 18 7 0 0.400145 0.011411 -0.003542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501274 2.6902846 2.6831584 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 284.9593975495 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992190 -0.124570 0.006411 0.000343 Ang= -14.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-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) = -289.394383071 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.001305618 0.000014762 0.000455954 2 1 0.000272376 -0.000698610 -0.000057113 3 1 0.000598294 0.000243179 -0.000723999 4 1 -0.000741564 -0.000084572 0.000754782 5 6 -0.000614450 -0.000822294 0.001188970 6 1 0.000373744 0.000574513 -0.000599916 7 1 -0.000095812 0.000349609 0.000897503 8 1 -0.001006715 0.000042832 -0.000537644 9 6 -0.000278313 0.000144708 0.000331322 10 1 0.001047354 -0.000582939 0.000108330 11 1 0.001105785 0.000493411 0.000314788 12 1 0.000976152 0.000040926 -0.000573905 13 6 0.001111164 0.000058671 -0.000357918 14 1 0.001873444 0.000945904 0.000743309 15 1 -0.000671852 -0.000443891 0.000140529 16 8 -0.001164313 -0.000042977 -0.001441522 17 1 -0.000014962 0.000292535 -0.000591666 18 7 -0.001464712 -0.000525767 -0.000051802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873444 RMS 0.000718509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003850326 RMS 0.000823628 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 13 14 DE= -5.43D-04 DEPred=-5.56D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 3.0000D-01 1.4398D+00 Trust test= 9.77D-01 RLast= 4.80D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 1 0 -1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00196 0.00231 0.00303 0.00577 Eigenvalues --- 0.04239 0.04754 0.05262 0.05466 0.05715 Eigenvalues --- 0.05769 0.05801 0.05861 0.05896 0.06055 Eigenvalues --- 0.06206 0.09907 0.12621 0.14230 0.14746 Eigenvalues --- 0.15106 0.15930 0.15981 0.16000 0.16006 Eigenvalues --- 0.16026 0.16071 0.16250 0.16408 0.18016 Eigenvalues --- 0.21846 0.25780 0.28659 0.28761 0.36187 Eigenvalues --- 0.36819 0.37223 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37248 0.37312 0.37337 0.37447 Eigenvalues --- 0.38481 0.44905 0.55791 RFO step: Lambda=-1.01349346D-03 EMin= 7.58437505D-04 Quartic linear search produced a step of 0.08923. Iteration 1 RMS(Cart)= 0.07493933 RMS(Int)= 0.00572150 Iteration 2 RMS(Cart)= 0.00576373 RMS(Int)= 0.00011416 Iteration 3 RMS(Cart)= 0.00005559 RMS(Int)= 0.00010059 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 -0.00075 0.00022 0.00065 0.00086 2.06515 R2 2.06236 -0.00089 0.00008 -0.00476 -0.00467 2.05769 R3 2.05959 -0.00079 0.00016 -0.00373 -0.00358 2.05601 R4 2.84473 -0.00035 -0.00040 0.00565 0.00525 2.84998 R5 2.06260 -0.00088 0.00012 -0.00407 -0.00396 2.05864 R6 2.06311 -0.00087 0.00018 -0.00008 0.00009 2.06320 R7 2.05878 -0.00101 0.00009 -0.00330 -0.00321 2.05557 R8 2.85547 -0.00058 -0.00020 0.00361 0.00340 2.85887 R9 2.06425 -0.00090 0.00016 -0.00174 -0.00157 2.06268 R10 2.06346 -0.00089 0.00015 -0.00161 -0.00146 2.06200 R11 2.06251 -0.00082 0.00013 -0.00239 -0.00227 2.06024 R12 2.84895 -0.00285 -0.00010 -0.00299 -0.00309 2.84586 R13 2.07021 -0.00185 -0.00026 0.00234 0.00209 2.07230 R14 2.06806 -0.00017 0.00006 0.00847 0.00852 2.07658 R15 2.60055 -0.00105 -0.00059 -0.02534 -0.02593 2.57463 R16 2.92733 0.00198 0.00133 -0.01632 -0.01499 2.91234 R17 1.82654 0.00011 0.00001 0.00314 0.00314 1.82968 A1 1.91387 0.00011 -0.00013 -0.00875 -0.00891 1.90496 A2 1.93115 -0.00016 0.00006 -0.01811 -0.01808 1.91306 A3 1.90313 -0.00011 0.00021 0.01017 0.01035 1.91348 A4 1.92205 -0.00055 -0.00030 -0.00008 -0.00046 1.92158 A5 1.90215 -0.00008 0.00015 0.00561 0.00570 1.90785 A6 1.89102 0.00081 0.00002 0.01188 0.01184 1.90286 A7 1.92163 0.00004 -0.00009 -0.01269 -0.01285 1.90878 A8 1.93202 0.00021 0.00024 0.00443 0.00461 1.93663 A9 1.89593 -0.00017 0.00029 0.01519 0.01543 1.91136 A10 1.91795 0.00004 -0.00020 -0.01313 -0.01332 1.90463 A11 1.89946 -0.00013 0.00010 0.00814 0.00821 1.90767 A12 1.89623 0.00000 -0.00034 -0.00134 -0.00170 1.89452 A13 1.91798 0.00082 0.00001 -0.00049 -0.00048 1.91750 A14 1.91049 0.00083 0.00004 -0.00191 -0.00188 1.90861 A15 1.91080 -0.00083 -0.00014 -0.00126 -0.00141 1.90940 A16 1.91100 0.00083 -0.00001 -0.00334 -0.00335 1.90766 A17 1.90933 -0.00092 -0.00023 -0.00073 -0.00096 1.90837 A18 1.90414 -0.00074 0.00033 0.00779 0.00812 1.91226 A19 1.92567 0.00028 -0.00010 -0.02358 -0.02380 1.90187 A20 1.92758 -0.00196 -0.00316 -0.01743 -0.02097 1.90662 A21 1.83248 -0.00013 -0.00044 0.01401 0.01365 1.84612 A22 1.99480 -0.00044 0.00026 0.00006 -0.00008 1.99473 A23 1.85715 -0.00147 -0.00015 -0.00060 -0.00092 1.85623 A24 1.91786 0.00385 0.00381 0.03027 0.03386 1.95171 A25 1.94324 -0.00006 0.00031 0.01367 0.01399 1.95723 A26 1.91272 -0.00014 -0.00027 -0.01279 -0.01328 1.89944 A27 1.92798 -0.00034 -0.00013 -0.01282 -0.01308 1.91490 A28 1.91076 0.00054 0.00001 0.01067 0.01075 1.92151 A29 1.92406 -0.00023 0.00005 -0.00502 -0.00520 1.91886 A30 1.89210 0.00065 0.00012 0.01851 0.01868 1.91079 A31 1.89574 -0.00046 0.00024 0.00234 0.00264 1.89837 D1 -3.11871 0.00060 -0.00011 0.01901 0.01882 -3.09988 D2 -0.99545 0.00000 -0.00032 -0.00398 -0.00423 -0.99969 D3 1.09138 -0.00044 -0.00009 -0.00230 -0.00239 1.08899 D4 -1.02999 0.00061 -0.00005 0.01775 0.01761 -1.01239 D5 1.09326 0.00001 -0.00026 -0.00524 -0.00545 1.08781 D6 -3.10309 -0.00042 -0.00004 -0.00356 -0.00361 -3.10670 D7 1.06146 0.00037 -0.00032 0.02787 0.02750 1.08896 D8 -3.09847 -0.00023 -0.00052 0.00488 0.00444 -3.09403 D9 -1.01163 -0.00066 -0.00030 0.00656 0.00628 -1.00535 D10 1.10904 -0.00069 -0.00109 -0.14219 -0.14324 0.96580 D11 -1.01656 -0.00003 -0.00078 -0.11459 -0.11538 -1.13194 D12 -3.08955 0.00027 -0.00117 -0.12568 -0.12689 3.06675 D13 -3.08188 -0.00082 -0.00097 -0.14384 -0.14474 3.05657 D14 1.07570 -0.00015 -0.00066 -0.11623 -0.11688 0.95882 D15 -0.99729 0.00015 -0.00105 -0.12733 -0.12839 -1.12568 D16 -0.99389 -0.00084 -0.00135 -0.15572 -0.15704 -1.15093 D17 -3.11949 -0.00018 -0.00104 -0.12812 -0.12919 3.03451 D18 1.09071 0.00012 -0.00143 -0.13921 -0.14070 0.95001 D19 1.08637 0.00018 0.00110 -0.05252 -0.05141 1.03496 D20 -3.08028 -0.00037 0.00071 -0.08030 -0.07959 3.12331 D21 -1.00951 0.00001 0.00102 -0.05931 -0.05830 -1.06781 D22 -3.09411 0.00010 0.00089 -0.05435 -0.05346 3.13562 D23 -0.97757 -0.00045 0.00049 -0.08214 -0.08164 -1.05921 D24 1.09319 -0.00007 0.00081 -0.06114 -0.06035 1.03285 D25 -1.00400 0.00011 0.00094 -0.05415 -0.05320 -1.05720 D26 1.11254 -0.00044 0.00054 -0.08194 -0.08138 1.03115 D27 -3.09988 -0.00006 0.00086 -0.06094 -0.06009 3.12321 D28 2.46432 -0.00121 0.02286 -0.25044 -0.22723 2.23709 D29 0.28079 0.00035 0.02545 -0.20465 -0.17931 0.10149 D30 -1.80533 -0.00025 0.02282 -0.22582 -0.20325 -2.00858 D31 -3.10258 0.00016 -0.00374 -0.05772 -0.06127 3.11933 D32 1.09477 -0.00037 -0.00349 -0.05948 -0.06288 1.03190 D33 -0.99603 -0.00021 -0.00375 -0.06551 -0.06914 -1.06517 D34 -1.06071 -0.00025 -0.00414 -0.07823 -0.08240 -1.14310 D35 3.13665 -0.00078 -0.00388 -0.07998 -0.08400 3.05265 D36 1.04585 -0.00062 -0.00415 -0.08602 -0.09026 0.95558 D37 1.10759 0.00060 -0.00172 -0.06031 -0.06201 1.04558 D38 -0.97824 0.00006 -0.00146 -0.06206 -0.06361 -1.04185 D39 -3.06905 0.00023 -0.00173 -0.06810 -0.06988 -3.13892 Item Value Threshold Converged? Maximum Force 0.003850 0.000002 NO RMS Force 0.000824 0.000001 NO Maximum Displacement 0.290618 0.000006 NO RMS Displacement 0.075254 0.000004 NO Predicted change in Energy=-7.021418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986885 1.854427 1.186572 2 1 0 -1.359661 2.881639 1.198834 3 1 0 -1.320700 1.342579 2.087816 4 1 0 0.100141 1.860971 1.141201 5 6 0 -1.046657 -0.300412 0.007960 6 1 0 -1.336934 -0.759629 0.952217 7 1 0 -1.501779 -0.851291 -0.817525 8 1 0 0.034443 -0.307398 -0.112021 9 6 0 -3.030559 1.174226 -0.011573 10 1 0 -3.365825 2.212973 -0.016234 11 1 0 -3.413248 0.657141 -0.892944 12 1 0 -3.401276 0.678909 0.886112 13 6 0 -1.022032 1.815101 -1.312213 14 1 0 -1.432839 1.225922 -2.140868 15 1 0 -1.472468 2.817285 -1.328756 16 8 0 0.338213 1.810690 -1.389252 17 1 0 0.708451 2.704742 -1.356757 18 7 0 -1.525176 1.134400 -0.024339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092829 0.000000 3 H 1.088881 1.777783 0.000000 4 H 1.087992 1.782163 1.784264 0.000000 5 C 2.456834 3.411979 2.664642 2.696471 0.000000 6 H 2.647781 3.649680 2.389377 2.994736 1.089386 7 H 3.406234 4.245075 3.645115 3.709329 1.091801 8 H 2.720835 3.719116 3.065635 2.505336 1.087760 9 C 2.464716 2.678105 2.712820 3.406140 2.472004 10 H 2.689731 2.438894 3.060580 3.671033 3.419975 11 H 3.412494 3.679829 3.705875 4.234484 2.707266 12 H 2.702111 3.019604 2.492659 3.704358 2.697119 13 C 2.499342 2.748973 3.445675 2.698262 2.493764 14 H 3.415516 3.728320 4.231779 3.677675 2.663888 15 H 2.736743 2.530925 3.724347 3.080312 3.418795 16 O 2.897010 3.275347 3.880866 2.542125 2.885623 17 H 3.172652 3.292329 4.223509 2.705880 3.738156 18 N 1.508144 2.139250 2.132216 2.127920 1.512848 6 7 8 9 10 6 H 0.000000 7 H 1.779765 0.000000 8 H 1.793820 1.775819 0.000000 9 C 2.745368 2.662601 3.405809 0.000000 10 H 3.727017 3.675112 4.233589 1.091523 0.000000 11 H 3.118162 2.436138 3.664253 1.091165 1.786471 12 H 2.516996 2.975228 3.711231 1.090233 1.780123 13 C 3.443260 2.754000 2.657368 2.477209 2.707624 14 H 3.676790 2.463900 2.936020 2.662570 3.037231 15 H 4.244469 3.704142 3.676258 2.619592 2.381745 16 O 3.859421 3.286120 2.491966 3.694822 3.970757 17 H 4.638623 4.221523 3.328159 4.258191 4.317241 18 N 2.139262 2.138378 2.125766 1.505964 2.133396 11 12 13 14 15 11 H 0.000000 12 H 1.779229 0.000000 13 C 2.689715 3.432837 0.000000 14 H 2.408909 3.651928 1.096615 0.000000 15 H 2.936457 3.632987 1.098880 1.787046 0.000000 16 O 3.956066 4.521282 1.362433 2.010848 2.072549 17 H 4.625602 5.101404 1.946283 2.717879 2.184000 18 N 2.132385 2.134513 1.541145 2.120519 2.129879 16 17 18 16 O 0.000000 17 H 0.968226 0.000000 18 N 2.406777 3.038158 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414916 0.632940 1.372995 2 1 0 0.379118 -0.146066 2.138595 3 1 0 1.332250 1.207630 1.490862 4 1 0 -0.450272 1.284757 1.474543 5 6 0 0.505154 1.089274 -1.039399 6 1 0 1.395661 1.687202 -0.849034 7 1 0 0.579149 0.634635 -2.029277 8 1 0 -0.392142 1.702554 -0.995027 9 6 0 1.550390 -0.957533 -0.128978 10 1 0 1.472659 -1.728796 0.639484 11 1 0 1.526954 -1.416506 -1.118642 12 1 0 2.488910 -0.416859 -0.004640 13 6 0 -0.919259 -0.777899 -0.200605 14 1 0 -0.868872 -1.185970 -1.217219 15 1 0 -0.902978 -1.608347 0.518859 16 8 0 -2.009003 0.033091 -0.095836 17 1 0 -2.563796 -0.197449 0.663452 18 7 0 0.395455 -0.000314 0.004379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480126 2.6673935 2.6562430 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 284.6049908640 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= 4.58D-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= 0.845279 -0.534031 0.015480 0.008580 Ang= -64.60 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) = -289.393711370 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.000485443 0.004113087 0.000039261 2 1 -0.000646124 -0.001104051 -0.001598427 3 1 -0.000422352 -0.001326127 -0.000224448 4 1 0.000726990 -0.001436948 -0.000781730 5 6 0.000208638 -0.001360787 -0.004448675 6 1 -0.000060071 0.001580795 0.000911353 7 1 -0.000706048 0.001720480 -0.000125874 8 1 0.001195630 0.000768538 0.001207940 9 6 -0.001547504 0.000789135 -0.001993530 10 1 0.000798570 -0.000228845 -0.000094659 11 1 0.000830328 0.000187476 -0.000189349 12 1 0.001797331 -0.000396520 0.000404710 13 6 -0.011854354 0.004959269 -0.010918908 14 1 -0.002512729 -0.001198368 0.003168648 15 1 0.000631558 -0.002433561 0.001886558 16 8 0.011781603 -0.000115038 0.003140293 17 1 -0.001196132 -0.001958165 0.001984967 18 7 0.000489223 -0.002560370 0.007631871 ------------------------------------------------------------------- Cartesian Forces: Max 0.011854354 RMS 0.003348445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010286243 RMS 0.002019730 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 13 15 14 DE= 6.72D-04 DEPred=-7.02D-04 R=-9.57D-01 Trust test=-9.57D-01 RLast= 6.17D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 -1 1 0 -1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70208. Iteration 1 RMS(Cart)= 0.05210006 RMS(Int)= 0.00255036 Iteration 2 RMS(Cart)= 0.00263813 RMS(Int)= 0.00002091 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00001992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06515 -0.00084 -0.00061 0.00000 -0.00061 2.06454 R2 2.05769 0.00057 0.00328 0.00000 0.00328 2.06097 R3 2.05601 0.00075 0.00251 0.00000 0.00251 2.05852 R4 2.84998 -0.00189 -0.00368 0.00000 -0.00368 2.84630 R5 2.05864 0.00014 0.00278 0.00000 0.00278 2.06142 R6 2.06320 -0.00048 -0.00007 0.00000 -0.00007 2.06314 R7 2.05557 0.00105 0.00225 0.00000 0.00225 2.05782 R8 2.85887 -0.00242 -0.00239 0.00000 -0.00239 2.85648 R9 2.06268 -0.00046 0.00111 0.00000 0.00111 2.06378 R10 2.06200 -0.00023 0.00102 0.00000 0.00102 2.06302 R11 2.06024 -0.00010 0.00159 0.00000 0.00159 2.06183 R12 2.84586 -0.00188 0.00217 0.00000 0.00217 2.84803 R13 2.07230 -0.00081 -0.00146 0.00000 -0.00146 2.07084 R14 2.07658 -0.00251 -0.00598 0.00000 -0.00598 2.07060 R15 2.57463 0.01029 0.01820 0.00000 0.01820 2.59283 R16 2.91234 -0.00074 0.01053 0.00000 0.01053 2.92287 R17 1.82968 -0.00220 -0.00221 0.00000 -0.00221 1.82748 A1 1.90496 0.00171 0.00626 0.00000 0.00626 1.91123 A2 1.91306 0.00191 0.01270 0.00000 0.01270 1.92576 A3 1.91348 -0.00206 -0.00727 0.00000 -0.00726 1.90622 A4 1.92158 0.00097 0.00033 0.00000 0.00034 1.92193 A5 1.90785 -0.00118 -0.00400 0.00000 -0.00399 1.90386 A6 1.90286 -0.00138 -0.00831 0.00000 -0.00830 1.89456 A7 1.90878 0.00200 0.00902 0.00000 0.00904 1.91782 A8 1.93663 0.00060 -0.00323 0.00000 -0.00322 1.93341 A9 1.91136 -0.00208 -0.01083 0.00000 -0.01082 1.90054 A10 1.90463 0.00167 0.00935 0.00000 0.00935 1.91398 A11 1.90767 -0.00192 -0.00577 0.00000 -0.00576 1.90191 A12 1.89452 -0.00032 0.00120 0.00000 0.00120 1.89572 A13 1.91750 0.00065 0.00034 0.00000 0.00034 1.91784 A14 1.90861 0.00138 0.00132 0.00000 0.00132 1.90993 A15 1.90940 -0.00041 0.00099 0.00000 0.00099 1.91038 A16 1.90766 0.00143 0.00235 0.00000 0.00235 1.91001 A17 1.90837 -0.00060 0.00067 0.00000 0.00067 1.90904 A18 1.91226 -0.00247 -0.00570 0.00000 -0.00570 1.90656 A19 1.90187 0.00044 0.01671 0.00000 0.01673 1.91860 A20 1.90662 0.00546 0.01472 0.00000 0.01480 1.92142 A21 1.84612 -0.00091 -0.00958 0.00000 -0.00959 1.83653 A22 1.99473 0.00357 0.00005 0.00000 0.00013 1.99485 A23 1.85623 0.00070 0.00065 0.00000 0.00068 1.85691 A24 1.95171 -0.00959 -0.02377 0.00000 -0.02373 1.92799 A25 1.95723 -0.00093 -0.00982 0.00000 -0.00982 1.94741 A26 1.89944 0.00083 0.00932 0.00000 0.00937 1.90881 A27 1.91490 0.00032 0.00918 0.00000 0.00921 1.92411 A28 1.92151 -0.00043 -0.00755 0.00000 -0.00756 1.91394 A29 1.91886 0.00018 0.00365 0.00000 0.00370 1.92256 A30 1.91079 -0.00096 -0.01312 0.00000 -0.01313 1.89766 A31 1.89837 0.00004 -0.00185 0.00000 -0.00186 1.89651 D1 -3.09988 -0.00067 -0.01322 0.00000 -0.01320 -3.11308 D2 -0.99969 0.00026 0.00297 0.00000 0.00296 -0.99673 D3 1.08899 0.00024 0.00168 0.00000 0.00168 1.09067 D4 -1.01239 -0.00055 -0.01236 0.00000 -0.01234 -1.02473 D5 1.08781 0.00038 0.00383 0.00000 0.00382 1.09163 D6 -3.10670 0.00037 0.00253 0.00000 0.00253 -3.10416 D7 1.08896 -0.00092 -0.01930 0.00000 -0.01929 1.06967 D8 -3.09403 0.00001 -0.00312 0.00000 -0.00313 -3.09716 D9 -1.00535 0.00000 -0.00441 0.00000 -0.00441 -1.00977 D10 0.96580 0.00041 0.10056 0.00000 0.10055 1.06636 D11 -1.13194 -0.00061 0.08101 0.00000 0.08101 -1.05093 D12 3.06675 -0.00018 0.08908 0.00000 0.08909 -3.12735 D13 3.05657 0.00042 0.10162 0.00000 0.10160 -3.12502 D14 0.95882 -0.00060 0.08206 0.00000 0.08206 1.04088 D15 -1.12568 -0.00017 0.09014 0.00000 0.09014 -1.03553 D16 -1.15093 0.00113 0.11026 0.00000 0.11025 -1.04068 D17 3.03451 0.00012 0.09070 0.00000 0.09071 3.12522 D18 0.95001 0.00054 0.09878 0.00000 0.09879 1.04880 D19 1.03496 -0.00069 0.03609 0.00000 0.03609 1.07105 D20 3.12331 0.00065 0.05588 0.00000 0.05588 -3.10399 D21 -1.06781 -0.00039 0.04093 0.00000 0.04093 -1.02688 D22 3.13562 -0.00051 0.03753 0.00000 0.03753 -3.11004 D23 -1.05921 0.00083 0.05732 0.00000 0.05731 -1.00190 D24 1.03285 -0.00021 0.04237 0.00000 0.04237 1.07522 D25 -1.05720 -0.00062 0.03735 0.00000 0.03735 -1.01985 D26 1.03115 0.00071 0.05714 0.00000 0.05714 1.08829 D27 3.12321 -0.00032 0.04219 0.00000 0.04219 -3.11778 D28 2.23709 0.00468 0.15953 0.00000 0.15947 2.39656 D29 0.10149 -0.00252 0.12589 0.00000 0.12591 0.22739 D30 -2.00858 0.00128 0.14270 0.00000 0.14274 -1.86584 D31 3.11933 0.00030 0.04302 0.00000 0.04298 -3.12088 D32 1.03190 0.00014 0.04414 0.00000 0.04413 1.07603 D33 -1.06517 0.00046 0.04854 0.00000 0.04852 -1.01665 D34 -1.14310 0.00070 0.05785 0.00000 0.05785 -1.08525 D35 3.05265 0.00053 0.05897 0.00000 0.05900 3.11165 D36 0.95558 0.00086 0.06337 0.00000 0.06339 1.01897 D37 1.04558 -0.00051 0.04354 0.00000 0.04353 1.08911 D38 -1.04185 -0.00068 0.04466 0.00000 0.04468 -0.99717 D39 -3.13892 -0.00036 0.04906 0.00000 0.04907 -3.08985 Item Value Threshold Converged? Maximum Force 0.010286 0.000002 NO RMS Force 0.002020 0.000001 NO Maximum Displacement 0.205626 0.000006 NO RMS Displacement 0.052627 0.000004 NO Predicted change in Energy=-1.377057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979579 1.871396 1.171547 2 1 0 -1.363832 2.894093 1.175200 3 1 0 -1.296815 1.359947 2.081068 4 1 0 0.107631 1.875680 1.103883 5 6 0 -1.033702 -0.288533 -0.009676 6 1 0 -1.387723 -0.777319 0.899018 7 1 0 -1.423366 -0.808599 -0.886971 8 1 0 0.054670 -0.277690 -0.043527 9 6 0 -3.037891 1.163808 -0.000435 10 1 0 -3.385327 2.198026 -0.049226 11 1 0 -3.422528 0.602234 -0.853964 12 1 0 -3.391056 0.705520 0.924601 13 6 0 -1.044481 1.821930 -1.322832 14 1 0 -1.501531 1.249150 -2.137628 15 1 0 -1.450605 2.839494 -1.308065 16 8 0 0.323238 1.761210 -1.413517 17 1 0 0.729271 2.623141 -1.247945 18 7 0 -1.531161 1.138784 -0.023301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092508 0.000000 3 H 1.090617 1.782888 0.000000 4 H 1.089321 1.790937 1.786991 0.000000 5 C 2.462419 3.412041 2.675430 2.688210 0.000000 6 H 2.693797 3.681863 2.444057 3.052287 1.090856 7 H 3.408345 4.238635 3.678025 3.675977 1.091766 8 H 2.676685 3.682072 3.003709 2.440565 1.088952 9 C 2.472018 2.679268 2.720748 3.408899 2.475106 10 H 2.717461 2.463771 3.098775 3.692468 3.422671 11 H 3.417816 3.688950 3.702323 4.232830 2.685662 12 H 2.689883 2.993709 2.480229 3.693539 2.723625 13 C 2.495713 2.737094 3.444363 2.686856 2.485669 14 H 3.407383 3.701301 4.225112 3.672783 2.666741 15 H 2.703249 2.485381 3.701207 3.028949 3.412356 16 O 2.896900 3.291062 3.872687 2.529208 2.830812 17 H 3.056015 3.213429 4.096707 2.544843 3.622047 18 N 1.506195 2.132020 2.128896 2.121131 1.511584 6 7 8 9 10 6 H 0.000000 7 H 1.786618 0.000000 8 H 1.794022 1.782653 0.000000 9 C 2.701859 2.698709 3.412287 0.000000 10 H 3.707056 3.686584 4.238252 1.092108 0.000000 11 H 3.019361 2.447078 3.677225 1.091706 1.787607 12 H 2.492551 3.073460 3.711738 1.091076 1.782119 13 C 3.436645 2.693179 2.693169 2.481037 2.691297 14 H 3.652498 2.409271 3.022956 2.633491 2.968244 15 H 4.237512 3.672418 3.685343 2.652791 2.395685 16 O 3.836578 3.151475 2.471056 3.694710 3.975619 17 H 4.544693 4.067061 3.212558 4.228173 4.306688 18 N 2.131360 2.133038 2.126422 1.507111 2.135555 11 12 13 14 15 11 H 0.000000 12 H 1.781839 0.000000 13 C 2.713412 3.435658 0.000000 14 H 2.399275 3.639105 1.095839 0.000000 15 H 3.016625 3.647465 1.095715 1.794425 0.000000 16 O 3.960693 4.514118 1.372066 2.028873 2.078542 17 H 4.634298 5.037293 1.947753 2.766923 2.191411 18 N 2.134281 2.132005 1.546715 2.117413 2.132961 16 17 18 16 O 0.000000 17 H 0.967058 0.000000 18 N 2.399773 2.968606 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409114 1.493467 0.256541 2 1 0 0.407936 1.671916 1.334376 3 1 0 1.309009 1.925195 -0.183059 4 1 0 -0.477889 1.930423 -0.200531 5 6 0 0.441088 -0.241791 -1.490274 6 1 0 1.362519 0.180368 -1.893652 7 1 0 0.416297 -1.318450 -1.669565 8 1 0 -0.430150 0.225798 -1.946478 9 6 0 1.579896 -0.644071 0.670152 10 1 0 1.517696 -0.488278 1.749299 11 1 0 1.576567 -1.713036 0.448516 12 1 0 2.500619 -0.197646 0.291444 13 6 0 -0.898901 -0.608642 0.570891 14 1 0 -0.821071 -1.682229 0.365421 15 1 0 -0.875371 -0.432668 1.652126 16 8 0 -1.998231 -0.086098 -0.062345 17 1 0 -2.479375 0.528030 0.509100 18 7 0 0.398840 0.009369 -0.000301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5490101 2.6824129 2.6758598 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 284.8430985147 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996909 -0.078388 0.005342 -0.000081 Ang= -9.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.884606 0.466175 -0.010204 -0.006978 Ang= 55.59 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394537128 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000754280 0.001201598 0.000307808 2 1 -0.000023876 -0.000832844 -0.000516036 3 1 0.000297226 -0.000225523 -0.000571231 4 1 -0.000310609 -0.000486943 0.000257695 5 6 -0.000317693 -0.000876572 -0.000512926 6 1 0.000200036 0.000865707 -0.000148461 7 1 -0.000297739 0.000781567 0.000591550 8 1 -0.000372099 0.000313626 0.000008341 9 6 -0.000641427 0.000286658 -0.000374349 10 1 0.000970182 -0.000475883 0.000048625 11 1 0.001016476 0.000396337 0.000172772 12 1 0.001224555 -0.000066981 -0.000281719 13 6 -0.002603939 0.001687325 -0.003389146 14 1 0.000620340 0.000357056 0.001504208 15 1 -0.000284256 -0.001094500 0.000627812 16 8 0.002520207 -0.000133924 -0.000084245 17 1 -0.000373065 -0.000476676 0.000145128 18 7 -0.000870039 -0.001220030 0.002214176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389146 RMS 0.000974155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002573361 RMS 0.000628592 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 12 11 13 15 14 16 ITU= 0 -1 1 0 -1 1 0 -1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00224 0.00273 0.00297 0.00603 Eigenvalues --- 0.04614 0.04900 0.05176 0.05654 0.05728 Eigenvalues --- 0.05757 0.05763 0.05838 0.05856 0.06027 Eigenvalues --- 0.06197 0.10777 0.13432 0.14336 0.14723 Eigenvalues --- 0.15279 0.15946 0.15983 0.16000 0.16003 Eigenvalues --- 0.16032 0.16086 0.16260 0.16470 0.17247 Eigenvalues --- 0.23188 0.27113 0.28619 0.28971 0.35962 Eigenvalues --- 0.36624 0.37200 0.37224 0.37226 0.37230 Eigenvalues --- 0.37230 0.37234 0.37312 0.37329 0.37365 Eigenvalues --- 0.39164 0.43678 0.55674 RFO step: Lambda=-3.01188780D-04 EMin= 1.63247431D-03 Quartic linear search produced a step of 0.00379. Iteration 1 RMS(Cart)= 0.03154686 RMS(Int)= 0.00083085 Iteration 2 RMS(Cart)= 0.00085489 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06454 -0.00077 0.00000 -0.00240 -0.00240 2.06215 R2 2.06097 -0.00046 -0.00001 -0.00146 -0.00146 2.05951 R3 2.05852 -0.00033 0.00000 -0.00069 -0.00069 2.05783 R4 2.84630 -0.00087 0.00001 -0.00268 -0.00267 2.84362 R5 2.06142 -0.00058 0.00000 -0.00183 -0.00184 2.05958 R6 2.06314 -0.00074 0.00000 -0.00238 -0.00238 2.06076 R7 2.05782 -0.00037 0.00000 -0.00109 -0.00110 2.05672 R8 2.85648 -0.00128 0.00000 -0.00392 -0.00391 2.85257 R9 2.06378 -0.00076 0.00000 -0.00233 -0.00234 2.06145 R10 2.06302 -0.00070 0.00000 -0.00217 -0.00217 2.06086 R11 2.06183 -0.00061 0.00000 -0.00192 -0.00192 2.05991 R12 2.84803 -0.00257 0.00000 -0.00741 -0.00742 2.84061 R13 2.07084 -0.00156 0.00000 -0.00609 -0.00609 2.06475 R14 2.07060 -0.00090 0.00001 -0.00300 -0.00299 2.06761 R15 2.59283 0.00216 -0.00003 0.00000 -0.00003 2.59280 R16 2.92287 0.00112 -0.00002 0.01168 0.01166 2.93453 R17 1.82748 -0.00056 0.00000 -0.00077 -0.00077 1.82671 A1 1.91123 0.00059 -0.00001 0.00298 0.00297 1.91420 A2 1.92576 0.00048 -0.00002 0.00453 0.00451 1.93028 A3 1.90622 -0.00072 0.00001 -0.00230 -0.00229 1.90393 A4 1.92193 -0.00008 0.00000 -0.00594 -0.00594 1.91598 A5 1.90386 -0.00041 0.00001 -0.00162 -0.00162 1.90225 A6 1.89456 0.00011 0.00001 0.00229 0.00230 1.89686 A7 1.91782 0.00064 -0.00001 0.00257 0.00255 1.92037 A8 1.93341 0.00037 0.00001 0.00093 0.00094 1.93434 A9 1.90054 -0.00074 0.00002 -0.00423 -0.00422 1.89632 A10 1.91398 0.00058 -0.00002 0.00382 0.00380 1.91778 A11 1.90191 -0.00070 0.00001 -0.00330 -0.00329 1.89862 A12 1.89572 -0.00019 0.00000 0.00003 0.00003 1.89575 A13 1.91784 0.00076 0.00000 0.00350 0.00349 1.92133 A14 1.90993 0.00099 0.00000 0.00521 0.00520 1.91513 A15 1.91038 -0.00071 0.00000 -0.00282 -0.00283 1.90755 A16 1.91001 0.00101 0.00000 0.00500 0.00498 1.91499 A17 1.90904 -0.00081 0.00000 -0.00409 -0.00411 1.90494 A18 1.90656 -0.00126 0.00001 -0.00686 -0.00686 1.89970 A19 1.91860 0.00031 -0.00003 0.00494 0.00491 1.92351 A20 1.92142 0.00019 -0.00002 -0.00743 -0.00744 1.91398 A21 1.83653 -0.00027 0.00002 -0.00317 -0.00315 1.83338 A22 1.99485 0.00077 0.00000 0.00656 0.00658 2.00143 A23 1.85691 -0.00082 0.00000 -0.00777 -0.00778 1.84912 A24 1.92799 -0.00029 0.00004 0.00620 0.00625 1.93423 A25 1.94741 -0.00030 0.00002 -0.00147 -0.00145 1.94596 A26 1.90881 0.00014 -0.00001 0.00426 0.00424 1.91305 A27 1.92411 -0.00014 -0.00001 -0.00188 -0.00189 1.92222 A28 1.91394 0.00024 0.00001 0.00298 0.00298 1.91692 A29 1.92256 -0.00011 -0.00001 -0.00149 -0.00149 1.92107 A30 1.89766 0.00014 0.00002 0.00167 0.00167 1.89933 A31 1.89651 -0.00027 0.00000 -0.00554 -0.00553 1.89098 D1 -3.11308 0.00020 0.00002 -0.01930 -0.01927 -3.13236 D2 -0.99673 0.00007 0.00000 -0.01959 -0.01959 -1.01632 D3 1.09067 -0.00020 0.00000 -0.02571 -0.02572 1.06495 D4 -1.02473 0.00025 0.00002 -0.01802 -0.01800 -1.04272 D5 1.09163 0.00012 -0.00001 -0.01831 -0.01832 1.07331 D6 -3.10416 -0.00015 0.00000 -0.02443 -0.02444 -3.12860 D7 1.06967 -0.00002 0.00003 -0.02481 -0.02477 1.04489 D8 -3.09716 -0.00015 0.00000 -0.02510 -0.02509 -3.12226 D9 -1.00977 -0.00042 0.00001 -0.03122 -0.03122 -1.04098 D10 1.06636 -0.00036 -0.00016 -0.06230 -0.06247 1.00389 D11 -1.05093 -0.00020 -0.00013 -0.06177 -0.06190 -1.11283 D12 -3.12735 0.00010 -0.00014 -0.05516 -0.05531 3.10053 D13 -3.12502 -0.00044 -0.00016 -0.06364 -0.06380 3.09437 D14 1.04088 -0.00028 -0.00013 -0.06311 -0.06324 0.97764 D15 -1.03553 0.00002 -0.00015 -0.05650 -0.05664 -1.09218 D16 -1.04068 -0.00026 -0.00018 -0.06093 -0.06111 -1.10179 D17 3.12522 -0.00010 -0.00015 -0.06040 -0.06055 3.06467 D18 1.04880 0.00020 -0.00016 -0.05380 -0.05395 0.99485 D19 1.07105 -0.00008 -0.00006 -0.03866 -0.03871 1.03234 D20 -3.10399 -0.00007 -0.00009 -0.03553 -0.03562 -3.13961 D21 -1.02688 -0.00012 -0.00007 -0.03773 -0.03780 -1.06467 D22 -3.11004 -0.00008 -0.00006 -0.03863 -0.03869 3.13445 D23 -1.00190 -0.00007 -0.00009 -0.03550 -0.03560 -1.03750 D24 1.07522 -0.00012 -0.00007 -0.03770 -0.03778 1.03744 D25 -1.01985 -0.00010 -0.00006 -0.03915 -0.03921 -1.05906 D26 1.08829 -0.00009 -0.00009 -0.03602 -0.03611 1.05218 D27 -3.11778 -0.00014 -0.00007 -0.03822 -0.03829 3.12712 D28 2.39656 0.00063 -0.00026 0.08349 0.08323 2.47979 D29 0.22739 -0.00050 -0.00020 0.07790 0.07772 0.30511 D30 -1.86584 0.00025 -0.00023 0.07888 0.07863 -1.78721 D31 -3.12088 0.00018 -0.00007 -0.02164 -0.02172 3.14059 D32 1.07603 -0.00022 -0.00007 -0.02960 -0.02967 1.04635 D33 -1.01665 -0.00002 -0.00008 -0.02554 -0.02563 -1.04228 D34 -1.08525 0.00003 -0.00009 -0.02101 -0.02109 -1.10634 D35 3.11165 -0.00036 -0.00009 -0.02897 -0.02905 3.08260 D36 1.01897 -0.00016 -0.00010 -0.02491 -0.02500 0.99397 D37 1.08911 0.00026 -0.00007 -0.01421 -0.01428 1.07483 D38 -0.99717 -0.00014 -0.00007 -0.02217 -0.02224 -1.01941 D39 -3.08985 0.00006 -0.00008 -0.01811 -0.01819 -3.10804 Item Value Threshold Converged? Maximum Force 0.002573 0.000002 NO RMS Force 0.000629 0.000001 NO Maximum Displacement 0.110703 0.000006 NO RMS Displacement 0.031449 0.000004 NO Predicted change in Energy=-1.619042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980614 1.872583 1.168945 2 1 0 -1.348261 2.899922 1.154266 3 1 0 -1.317856 1.375123 2.078098 4 1 0 0.107117 1.854245 1.120691 5 6 0 -1.037342 -0.290489 -0.008148 6 1 0 -1.343127 -0.754008 0.929664 7 1 0 -1.480282 -0.823539 -0.850092 8 1 0 0.046956 -0.285908 -0.102108 9 6 0 -3.031270 1.165442 -0.004078 10 1 0 -3.372254 2.201562 -0.017745 11 1 0 -3.410651 0.634778 -0.878024 12 1 0 -3.380836 0.674971 0.904478 13 6 0 -1.043825 1.819080 -1.331952 14 1 0 -1.481614 1.227410 -2.139466 15 1 0 -1.474637 2.824796 -1.323875 16 8 0 0.324741 1.782939 -1.422759 17 1 0 0.717450 2.636567 -1.195788 18 7 0 -1.528486 1.136802 -0.023878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091240 0.000000 3 H 1.089843 1.783088 0.000000 4 H 1.088955 1.792399 1.782339 0.000000 5 C 2.463260 3.409780 2.684283 2.680289 0.000000 6 H 2.662264 3.660830 2.419243 2.990432 1.089883 7 H 3.405181 4.230726 3.665351 3.684339 1.090508 8 H 2.707500 3.697921 3.061868 2.465585 1.088371 9 C 2.466014 2.680057 2.704665 3.404267 2.468907 10 H 2.690056 2.440874 3.048953 3.677321 3.415000 11 H 3.409887 3.676212 3.696832 4.225714 2.691729 12 H 2.695419 3.023931 2.474567 3.688258 2.693875 13 C 2.502268 2.728036 3.449729 2.709495 2.490539 14 H 3.407761 3.696451 4.223326 3.680437 2.654037 15 H 2.713838 2.482498 3.701291 3.069172 3.409892 16 O 2.903260 3.269197 3.888501 2.553739 2.855784 17 H 3.009827 3.139948 4.056112 2.520042 3.613509 18 N 1.504781 2.128168 2.125904 2.121311 1.509513 6 7 8 9 10 6 H 0.000000 7 H 1.786387 0.000000 8 H 1.793322 1.783531 0.000000 9 C 2.721394 2.660329 3.404630 0.000000 10 H 3.708144 3.663822 4.229139 1.090872 0.000000 11 H 3.077519 2.419462 3.661251 1.090558 1.787838 12 H 2.488950 2.989340 3.699495 1.090060 1.783549 13 C 3.438789 2.721419 2.670823 2.477989 2.700928 14 H 3.655784 2.422577 2.962682 2.639158 3.004195 15 H 4.231261 3.678974 3.672116 2.630290 2.386492 16 O 3.840805 3.221767 2.470103 3.695507 3.977069 17 H 4.501059 4.113620 3.191639 4.199677 4.278165 18 N 2.125738 2.127884 2.124204 1.503187 2.129138 11 12 13 14 15 11 H 0.000000 12 H 1.783204 0.000000 13 C 2.685235 3.431067 0.000000 14 H 2.379839 3.630127 1.092617 0.000000 15 H 2.956875 3.636054 1.094133 1.793566 0.000000 16 O 3.945652 4.513859 1.372052 2.021188 2.081587 17 H 4.598843 5.005490 1.946514 2.777073 2.203879 18 N 2.127002 2.122812 1.552887 2.118046 2.131247 16 17 18 16 O 0.000000 17 H 0.966653 0.000000 18 N 2.410148 2.943960 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410268 1.507722 0.140632 2 1 0 0.373432 1.765553 1.200335 3 1 0 1.326412 1.899673 -0.300746 4 1 0 -0.453985 1.913916 -0.382720 5 6 0 0.463731 -0.360410 -1.464009 6 1 0 1.360977 0.081841 -1.896687 7 1 0 0.504195 -1.446792 -1.549718 8 1 0 -0.430139 0.016731 -1.957277 9 6 0 1.567019 -0.588075 0.732904 10 1 0 1.507392 -0.314709 1.787284 11 1 0 1.539787 -1.672958 0.625184 12 1 0 2.490250 -0.198863 0.303499 13 6 0 -0.907567 -0.568184 0.604603 14 1 0 -0.834153 -1.648632 0.459502 15 1 0 -0.876251 -0.327101 1.671386 16 8 0 -2.007611 -0.086894 -0.059317 17 1 0 -2.447152 0.611925 0.443548 18 7 0 0.399916 0.009750 -0.001976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496238 2.6785227 2.6712928 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 284.8696731283 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= 0.999200 0.039737 0.004405 0.000534 Ang= 4.58 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) = -289.394687676 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000015808 0.000137474 -0.000289365 2 1 0.000039225 0.000015532 -0.000112746 3 1 -0.000162248 -0.000157797 0.000014421 4 1 0.000081535 -0.000067763 -0.000037760 5 6 -0.000219238 0.000057583 -0.000200335 6 1 0.000110835 -0.000103898 0.000091961 7 1 -0.000150084 0.000017977 0.000014313 8 1 0.000236616 0.000248264 0.000135513 9 6 -0.000281845 0.000105975 0.000160575 10 1 0.000032073 -0.000016828 0.000054070 11 1 -0.000018911 0.000034237 -0.000062913 12 1 -0.000099810 -0.000117771 0.000009106 13 6 -0.000708755 0.000296700 -0.000595959 14 1 -0.000194582 -0.000219942 0.000073786 15 1 -0.000009293 0.000106900 0.000194454 16 8 0.000877661 -0.000286851 0.000463288 17 1 0.000064818 0.000187494 -0.000109907 18 7 0.000386195 -0.000237285 0.000197498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877661 RMS 0.000238176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919091 RMS 0.000169429 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 14 16 17 DE= -1.51D-04 DEPred=-1.62D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.5227D-01 8.2120D-01 Trust test= 9.30D-01 RLast= 2.74D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 -1 1 0 -1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00173 0.00212 0.00254 0.00325 0.00602 Eigenvalues --- 0.04643 0.04963 0.05144 0.05622 0.05755 Eigenvalues --- 0.05771 0.05816 0.05873 0.05892 0.06026 Eigenvalues --- 0.06208 0.10677 0.13640 0.14294 0.14721 Eigenvalues --- 0.15230 0.15890 0.15984 0.16000 0.16015 Eigenvalues --- 0.16036 0.16120 0.16236 0.16595 0.17118 Eigenvalues --- 0.23063 0.27579 0.28728 0.29568 0.35828 Eigenvalues --- 0.36810 0.37196 0.37226 0.37229 0.37230 Eigenvalues --- 0.37231 0.37237 0.37308 0.37361 0.37442 Eigenvalues --- 0.38857 0.43073 0.55750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-6.62290882D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00068 -0.00068 Iteration 1 RMS(Cart)= 0.01444736 RMS(Int)= 0.00028319 Iteration 2 RMS(Cart)= 0.00028342 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00000 -0.00036 -0.00036 2.06178 R2 2.05951 0.00013 0.00000 0.00020 0.00020 2.05970 R3 2.05783 0.00008 0.00000 -0.00004 -0.00004 2.05779 R4 2.84362 -0.00038 0.00000 -0.00116 -0.00116 2.84246 R5 2.05958 0.00009 0.00000 0.00004 0.00004 2.05962 R6 2.06076 0.00004 0.00000 -0.00018 -0.00018 2.06059 R7 2.05672 0.00023 0.00000 0.00039 0.00038 2.05711 R8 2.85257 -0.00021 0.00000 -0.00073 -0.00073 2.85183 R9 2.06145 -0.00003 0.00000 -0.00038 -0.00039 2.06106 R10 2.06086 0.00004 0.00000 -0.00017 -0.00017 2.06069 R11 2.05991 0.00009 0.00000 -0.00001 -0.00001 2.05991 R12 2.84061 0.00037 -0.00001 0.00104 0.00104 2.84165 R13 2.06475 0.00014 0.00000 0.00014 0.00013 2.06488 R14 2.06761 0.00010 0.00000 -0.00024 -0.00024 2.06737 R15 2.59280 0.00092 0.00000 0.00495 0.00495 2.59775 R16 2.93453 0.00002 0.00001 -0.00137 -0.00136 2.93317 R17 1.82671 0.00017 0.00000 0.00008 0.00008 1.82679 A1 1.91420 0.00015 0.00000 0.00175 0.00175 1.91594 A2 1.93028 0.00005 0.00000 0.00079 0.00079 1.93106 A3 1.90393 -0.00005 0.00000 -0.00095 -0.00095 1.90298 A4 1.91598 0.00012 0.00000 0.00143 0.00143 1.91741 A5 1.90225 -0.00024 0.00000 -0.00235 -0.00235 1.89990 A6 1.89686 -0.00004 0.00000 -0.00076 -0.00076 1.89610 A7 1.92037 -0.00002 0.00000 0.00081 0.00081 1.92118 A8 1.93434 -0.00001 0.00000 -0.00084 -0.00084 1.93351 A9 1.89632 0.00022 0.00000 0.00039 0.00039 1.89671 A10 1.91778 0.00025 0.00000 0.00280 0.00280 1.92058 A11 1.89862 -0.00006 0.00000 -0.00048 -0.00048 1.89813 A12 1.89575 -0.00038 0.00000 -0.00275 -0.00275 1.89300 A13 1.92133 0.00001 0.00000 0.00043 0.00043 1.92176 A14 1.91513 -0.00001 0.00000 0.00083 0.00083 1.91596 A15 1.90755 -0.00005 0.00000 -0.00095 -0.00096 1.90660 A16 1.91499 -0.00005 0.00000 0.00036 0.00036 1.91535 A17 1.90494 -0.00001 0.00000 -0.00076 -0.00076 1.90417 A18 1.89970 0.00012 0.00000 0.00007 0.00007 1.89977 A19 1.92351 0.00009 0.00000 0.00161 0.00161 1.92512 A20 1.91398 0.00034 -0.00001 0.00529 0.00528 1.91926 A21 1.83338 -0.00018 0.00000 -0.00158 -0.00157 1.83181 A22 2.00143 0.00015 0.00000 -0.00021 -0.00022 2.00121 A23 1.84912 0.00009 -0.00001 -0.00016 -0.00017 1.84896 A24 1.93423 -0.00053 0.00000 -0.00535 -0.00535 1.92888 A25 1.94596 0.00001 0.00000 -0.00067 -0.00067 1.94529 A26 1.91305 0.00002 0.00000 -0.00014 -0.00014 1.91290 A27 1.92222 -0.00005 0.00000 -0.00042 -0.00042 1.92180 A28 1.91692 -0.00005 0.00000 -0.00095 -0.00095 1.91598 A29 1.92107 0.00007 0.00000 0.00042 0.00042 1.92149 A30 1.89933 -0.00010 0.00000 -0.00034 -0.00034 1.89900 A31 1.89098 0.00011 0.00000 0.00144 0.00143 1.89241 D1 -3.13236 -0.00011 -0.00001 -0.01365 -0.01366 3.13717 D2 -1.01632 -0.00004 -0.00001 -0.01348 -0.01349 -1.02982 D3 1.06495 0.00004 -0.00002 -0.01256 -0.01258 1.05237 D4 -1.04272 -0.00011 -0.00001 -0.01349 -0.01350 -1.05622 D5 1.07331 -0.00003 -0.00001 -0.01332 -0.01333 1.05998 D6 -3.12860 0.00004 -0.00002 -0.01240 -0.01242 -3.14102 D7 1.04489 -0.00012 -0.00002 -0.01357 -0.01359 1.03130 D8 -3.12226 -0.00004 -0.00002 -0.01341 -0.01343 -3.13568 D9 -1.04098 0.00003 -0.00002 -0.01249 -0.01251 -1.05349 D10 1.00389 -0.00003 -0.00004 -0.01355 -0.01359 0.99030 D11 -1.11283 -0.00003 -0.00004 -0.01321 -0.01325 -1.12608 D12 3.10053 -0.00014 -0.00004 -0.01500 -0.01504 3.08550 D13 3.09437 0.00004 -0.00004 -0.01262 -0.01267 3.08170 D14 0.97764 0.00003 -0.00004 -0.01229 -0.01233 0.96531 D15 -1.09218 -0.00008 -0.00004 -0.01408 -0.01411 -1.10629 D16 -1.10179 0.00008 -0.00004 -0.01113 -0.01118 -1.11297 D17 3.06467 0.00007 -0.00004 -0.01080 -0.01084 3.05383 D18 0.99485 -0.00004 -0.00004 -0.01259 -0.01262 0.98223 D19 1.03234 -0.00005 -0.00003 -0.02725 -0.02728 1.00506 D20 -3.13961 -0.00001 -0.00002 -0.02743 -0.02745 3.11612 D21 -1.06467 -0.00003 -0.00003 -0.02673 -0.02676 -1.09143 D22 3.13445 -0.00008 -0.00003 -0.02777 -0.02779 3.10666 D23 -1.03750 -0.00004 -0.00002 -0.02794 -0.02797 -1.06547 D24 1.03744 -0.00006 -0.00003 -0.02724 -0.02727 1.01017 D25 -1.05906 -0.00008 -0.00003 -0.02774 -0.02776 -1.08682 D26 1.05218 -0.00003 -0.00002 -0.02791 -0.02794 1.02424 D27 3.12712 -0.00005 -0.00003 -0.02722 -0.02724 3.09988 D28 2.47979 0.00019 0.00006 -0.04867 -0.04860 2.43119 D29 0.30511 -0.00031 0.00005 -0.05490 -0.05485 0.25026 D30 -1.78721 -0.00013 0.00005 -0.05054 -0.05050 -1.83770 D31 3.14059 -0.00004 -0.00001 -0.00769 -0.00770 3.13289 D32 1.04635 0.00003 -0.00002 -0.00674 -0.00675 1.03960 D33 -1.04228 -0.00006 -0.00002 -0.00788 -0.00790 -1.05018 D34 -1.10634 0.00002 -0.00001 -0.00666 -0.00668 -1.11302 D35 3.08260 0.00009 -0.00002 -0.00571 -0.00573 3.07687 D36 0.99397 0.00000 -0.00002 -0.00685 -0.00687 0.98710 D37 1.07483 -0.00006 -0.00001 -0.01032 -0.01033 1.06450 D38 -1.01941 0.00001 -0.00002 -0.00936 -0.00938 -1.02879 D39 -3.10804 -0.00008 -0.00001 -0.01051 -0.01052 -3.11857 Item Value Threshold Converged? Maximum Force 0.000919 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.051238 0.000006 NO RMS Displacement 0.014410 0.000004 NO Predicted change in Energy=-2.437812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981559 1.871978 1.168716 2 1 0 -1.337862 2.902923 1.144451 3 1 0 -1.332141 1.381924 2.076969 4 1 0 0.106156 1.840680 1.127753 5 6 0 -1.038505 -0.291471 -0.005702 6 1 0 -1.332856 -0.750032 0.938213 7 1 0 -1.491498 -0.828122 -0.839852 8 1 0 0.044981 -0.284955 -0.110635 9 6 0 -3.032217 1.165600 -0.003897 10 1 0 -3.370892 2.202268 0.009369 11 1 0 -3.410682 0.658888 -0.892226 12 1 0 -3.383215 0.651445 0.890903 13 6 0 -1.041376 1.816194 -1.330289 14 1 0 -1.472825 1.218819 -2.137110 15 1 0 -1.476521 2.819931 -1.326713 16 8 0 0.330868 1.786205 -1.406207 17 1 0 0.714259 2.654352 -1.222279 18 7 0 -1.528904 1.135646 -0.023235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091049 0.000000 3 H 1.089947 1.784114 0.000000 4 H 1.088936 1.792715 1.783302 0.000000 5 C 2.462318 3.408317 2.687748 2.672272 0.000000 6 H 2.655462 3.658776 2.417024 2.969591 1.089906 7 H 3.403663 4.228684 3.662997 3.680553 1.090415 8 H 2.709775 3.694599 3.075802 2.460827 1.088575 9 C 2.465601 2.684741 2.695748 3.403785 2.469402 10 H 2.676208 2.431572 3.017357 3.670340 3.414526 11 H 3.408769 3.671558 3.695840 4.224346 2.704872 12 H 2.708289 3.052361 2.479366 3.694061 2.681539 13 C 2.500343 2.719048 3.447106 2.712821 2.489335 14 H 3.405355 3.690944 4.219580 3.679568 2.648114 15 H 2.714916 2.476443 3.697805 3.080293 3.408482 16 O 2.891375 3.246163 3.880922 2.544487 2.855405 17 H 3.033936 3.142356 4.085568 2.560176 3.637322 18 N 1.504167 2.126795 2.123729 2.120205 1.509126 6 7 8 9 10 6 H 0.000000 7 H 1.786835 0.000000 8 H 1.792990 1.785372 0.000000 9 C 2.728561 2.654725 3.403623 0.000000 10 H 3.705727 3.665591 4.227158 1.090668 0.000000 11 H 3.106915 2.428417 3.666515 1.090469 1.787869 12 H 2.484018 2.960274 3.692214 1.090056 1.783902 13 C 3.437525 2.726819 2.661307 2.479120 2.714844 14 H 3.654255 2.423467 2.944770 2.642940 3.029389 15 H 4.230267 3.680427 3.665260 2.628087 2.399013 16 O 3.833638 3.236739 2.459663 3.696209 3.984970 17 H 4.521972 4.139956 3.212975 4.211522 4.290664 18 N 2.125699 2.127122 2.121994 1.503735 2.128770 11 12 13 14 15 11 H 0.000000 12 H 1.783356 0.000000 13 C 2.672989 3.431405 0.000000 14 H 2.370348 3.624964 1.092687 0.000000 15 H 2.932552 3.640828 1.094007 1.794523 0.000000 16 O 3.941347 4.512073 1.374669 2.027178 2.083642 17 H 4.594122 5.026576 1.948443 2.771462 2.199510 18 N 2.126860 2.123338 1.552166 2.116254 2.130403 16 17 18 16 O 0.000000 17 H 0.966694 0.000000 18 N 2.407196 2.962424 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400681 1.509295 0.113726 2 1 0 0.346863 1.784798 1.168046 3 1 0 1.322047 1.895752 -0.321842 4 1 0 -0.457987 1.900732 -0.429642 5 6 0 0.467808 -0.385935 -1.456818 6 1 0 1.355289 0.065464 -1.900115 7 1 0 0.528245 -1.472707 -1.522219 8 1 0 -0.434278 -0.031958 -1.952736 9 6 0 1.570331 -0.567282 0.745340 10 1 0 1.521610 -0.251829 1.788256 11 1 0 1.533895 -1.655219 0.680635 12 1 0 2.492073 -0.202150 0.292248 13 6 0 -0.905198 -0.563898 0.611991 14 1 0 -0.827830 -1.645682 0.478865 15 1 0 -0.874064 -0.309152 1.675470 16 8 0 -2.004689 -0.085672 -0.060418 17 1 0 -2.469477 0.587128 0.455149 18 7 0 0.399913 0.009588 -0.002029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552676 2.6795428 2.6734791 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 284.9111140576 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= 0.999957 0.009082 0.000426 -0.002042 Ang= 1.07 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) = -289.394701471 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000159231 -0.000197642 0.000006574 2 1 0.000042220 0.000108735 0.000084471 3 1 -0.000071823 0.000082343 0.000099973 4 1 0.000018747 0.000108829 -0.000018157 5 6 0.000033157 0.000175846 -0.000173109 6 1 0.000025947 -0.000125909 0.000030322 7 1 -0.000029571 -0.000112006 -0.000023865 8 1 0.000130752 -0.000040758 0.000053866 9 6 0.000145031 0.000132045 -0.000042827 10 1 -0.000097186 0.000048036 -0.000015572 11 1 -0.000134987 -0.000086515 -0.000068818 12 1 -0.000066315 -0.000039033 0.000032959 13 6 0.000360586 -0.000005891 0.000051543 14 1 0.000013065 -0.000106821 -0.000178260 15 1 0.000062331 0.000091225 -0.000071713 16 8 -0.000624614 -0.000134638 -0.000026470 17 1 -0.000067246 -0.000001017 0.000190543 18 7 0.000100674 0.000103171 0.000068539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624614 RMS 0.000135619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697163 RMS 0.000123682 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 14 16 17 18 DE= -1.38D-05 DEPred=-2.44D-05 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.2426D-01 4.0818D-01 Trust test= 5.66D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 ITU= 1 1 0 -1 1 0 -1 1 0 -1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00144 0.00238 0.00297 0.00364 0.00603 Eigenvalues --- 0.04643 0.04973 0.05165 0.05601 0.05770 Eigenvalues --- 0.05784 0.05819 0.05894 0.05899 0.06044 Eigenvalues --- 0.06205 0.10693 0.13602 0.14318 0.14736 Eigenvalues --- 0.15209 0.15840 0.15990 0.16000 0.16025 Eigenvalues --- 0.16035 0.16114 0.16259 0.16590 0.17462 Eigenvalues --- 0.22873 0.27468 0.28731 0.29374 0.36326 Eigenvalues --- 0.36896 0.37180 0.37226 0.37229 0.37231 Eigenvalues --- 0.37232 0.37239 0.37300 0.37361 0.37497 Eigenvalues --- 0.38744 0.45979 0.55794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.59299995D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70655 0.30869 -0.01525 Iteration 1 RMS(Cart)= 0.00415824 RMS(Int)= 0.00004956 Iteration 2 RMS(Cart)= 0.00004936 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06178 0.00009 0.00007 0.00014 0.00021 2.06199 R2 2.05970 0.00007 -0.00008 0.00021 0.00013 2.05983 R3 2.05779 0.00002 0.00000 0.00004 0.00004 2.05783 R4 2.84246 0.00024 0.00030 -0.00004 0.00026 2.84272 R5 2.05962 0.00007 -0.00004 0.00018 0.00014 2.05977 R6 2.06059 0.00009 0.00002 0.00015 0.00016 2.06075 R7 2.05711 0.00013 -0.00013 0.00034 0.00021 2.05732 R8 2.85183 0.00015 0.00016 0.00002 0.00018 2.85201 R9 2.06106 0.00008 0.00008 0.00007 0.00015 2.06122 R10 2.06069 0.00014 0.00002 0.00025 0.00027 2.06095 R11 2.05991 0.00007 -0.00003 0.00018 0.00015 2.06006 R12 2.84165 0.00015 -0.00042 0.00046 0.00004 2.84169 R13 2.06488 0.00018 -0.00013 0.00034 0.00021 2.06509 R14 2.06737 0.00006 0.00002 0.00019 0.00022 2.06759 R15 2.59775 -0.00070 -0.00145 -0.00041 -0.00186 2.59589 R16 2.93317 -0.00012 0.00058 0.00059 0.00116 2.93433 R17 1.82679 0.00001 -0.00003 0.00012 0.00009 1.82687 A1 1.91594 -0.00012 -0.00047 -0.00036 -0.00082 1.91512 A2 1.93106 -0.00011 -0.00016 -0.00049 -0.00065 1.93041 A3 1.90298 0.00012 0.00024 0.00028 0.00053 1.90350 A4 1.91741 0.00000 -0.00051 0.00037 -0.00014 1.91726 A5 1.89990 0.00009 0.00066 -0.00002 0.00064 1.90054 A6 1.89610 0.00003 0.00026 0.00023 0.00049 1.89659 A7 1.92118 -0.00011 -0.00020 -0.00038 -0.00058 1.92059 A8 1.93351 -0.00010 0.00026 -0.00076 -0.00050 1.93301 A9 1.89671 0.00013 -0.00018 0.00090 0.00073 1.89743 A10 1.92058 -0.00003 -0.00076 0.00062 -0.00015 1.92043 A11 1.89813 0.00008 0.00009 0.00037 0.00047 1.89860 A12 1.89300 0.00003 0.00081 -0.00074 0.00007 1.89307 A13 1.92176 -0.00008 -0.00007 -0.00018 -0.00026 1.92151 A14 1.91596 -0.00005 -0.00017 -0.00004 -0.00020 1.91576 A15 1.90660 0.00009 0.00024 0.00017 0.00040 1.90700 A16 1.91535 -0.00009 -0.00003 -0.00051 -0.00054 1.91481 A17 1.90417 0.00010 0.00016 0.00018 0.00034 1.90451 A18 1.89977 0.00003 -0.00012 0.00040 0.00027 1.90004 A19 1.92512 -0.00004 -0.00040 0.00071 0.00031 1.92543 A20 1.91926 0.00005 -0.00166 -0.00037 -0.00203 1.91722 A21 1.83181 0.00023 0.00041 0.00020 0.00061 1.83242 A22 2.00121 0.00008 0.00016 -0.00006 0.00011 2.00132 A23 1.84896 0.00018 -0.00007 0.00048 0.00041 1.84937 A24 1.92888 -0.00048 0.00167 -0.00092 0.00075 1.92963 A25 1.94529 -0.00016 0.00017 -0.00043 -0.00025 1.94504 A26 1.91290 -0.00001 0.00011 -0.00016 -0.00005 1.91285 A27 1.92180 0.00001 0.00009 0.00015 0.00024 1.92205 A28 1.91598 0.00003 0.00032 -0.00006 0.00027 1.91624 A29 1.92149 0.00007 -0.00015 0.00066 0.00052 1.92201 A30 1.89900 -0.00009 0.00012 -0.00088 -0.00076 1.89824 A31 1.89241 -0.00001 -0.00050 0.00027 -0.00024 1.89218 D1 3.13717 -0.00008 0.00371 -0.00809 -0.00438 3.13279 D2 -1.02982 0.00001 0.00366 -0.00727 -0.00361 -1.03343 D3 1.05237 0.00002 0.00330 -0.00688 -0.00359 1.04879 D4 -1.05622 -0.00010 0.00369 -0.00837 -0.00469 -1.06091 D5 1.05998 -0.00001 0.00363 -0.00755 -0.00392 1.05606 D6 -3.14102 0.00000 0.00327 -0.00716 -0.00389 3.13827 D7 1.03130 -0.00003 0.00361 -0.00781 -0.00420 1.02710 D8 -3.13568 0.00006 0.00356 -0.00699 -0.00343 -3.13912 D9 -1.05349 0.00007 0.00319 -0.00660 -0.00340 -1.05690 D10 0.99030 0.00003 0.00304 -0.00156 0.00148 0.99178 D11 -1.12608 -0.00003 0.00294 -0.00207 0.00087 -1.12521 D12 3.08550 0.00000 0.00357 -0.00226 0.00131 3.08681 D13 3.08170 0.00002 0.00274 -0.00127 0.00147 3.08317 D14 0.96531 -0.00003 0.00265 -0.00179 0.00087 0.96618 D15 -1.10629 0.00000 0.00328 -0.00197 0.00131 -1.10499 D16 -1.11297 0.00005 0.00235 -0.00074 0.00160 -1.11137 D17 3.05383 0.00000 0.00226 -0.00126 0.00100 3.05483 D18 0.98223 0.00002 0.00288 -0.00144 0.00144 0.98367 D19 1.00506 0.00000 0.00741 -0.00479 0.00262 1.00768 D20 3.11612 0.00004 0.00751 -0.00446 0.00305 3.11917 D21 -1.09143 -0.00003 0.00727 -0.00498 0.00229 -1.08913 D22 3.10666 0.00002 0.00757 -0.00481 0.00276 3.10942 D23 -1.06547 0.00007 0.00766 -0.00447 0.00319 -1.06228 D24 1.01017 -0.00001 0.00743 -0.00499 0.00243 1.01260 D25 -1.08682 -0.00001 0.00755 -0.00509 0.00246 -1.08436 D26 1.02424 0.00004 0.00765 -0.00475 0.00289 1.02713 D27 3.09988 -0.00004 0.00741 -0.00527 0.00214 3.10201 D28 2.43119 0.00011 0.01553 0.00898 0.02451 2.45570 D29 0.25026 0.00007 0.01728 0.00838 0.02566 0.27592 D30 -1.83770 0.00014 0.01602 0.00848 0.02449 -1.81321 D31 3.13289 -0.00008 0.00193 -0.00297 -0.00104 3.13185 D32 1.03960 -0.00003 0.00153 -0.00221 -0.00068 1.03892 D33 -1.05018 -0.00006 0.00193 -0.00266 -0.00073 -1.05091 D34 -1.11302 0.00005 0.00164 -0.00187 -0.00023 -1.11325 D35 3.07687 0.00010 0.00124 -0.00110 0.00014 3.07701 D36 0.98710 0.00008 0.00164 -0.00155 0.00009 0.98718 D37 1.06450 -0.00003 0.00281 -0.00218 0.00063 1.06513 D38 -1.02879 0.00002 0.00241 -0.00142 0.00099 -1.02780 D39 -3.11857 0.00000 0.00281 -0.00187 0.00094 -3.11762 Item Value Threshold Converged? Maximum Force 0.000697 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.030311 0.000006 NO RMS Displacement 0.004161 0.000004 NO Predicted change in Energy=-5.400349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980635 1.872594 1.167727 2 1 0 -1.333842 2.904688 1.142166 3 1 0 -1.333233 1.385440 2.076841 4 1 0 0.107073 1.838698 1.128060 5 6 0 -1.037531 -0.290861 -0.006988 6 1 0 -1.331284 -0.750918 0.936472 7 1 0 -1.489828 -0.827835 -0.841422 8 1 0 0.046082 -0.283516 -0.111697 9 6 0 -3.032394 1.165552 -0.003278 10 1 0 -3.371802 2.202094 0.007411 11 1 0 -3.411809 0.656168 -0.889845 12 1 0 -3.382846 0.653633 0.893117 13 6 0 -1.042839 1.816383 -1.332063 14 1 0 -1.473966 1.218380 -2.138739 15 1 0 -1.478127 2.820186 -1.328874 16 8 0 0.328264 1.786308 -1.410700 17 1 0 0.712994 2.649305 -1.206240 18 7 0 -1.529066 1.135975 -0.023720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091158 0.000000 3 H 1.090015 1.783741 0.000000 4 H 1.088959 1.792419 1.783287 0.000000 5 C 2.462464 3.408795 2.690682 2.670856 0.000000 6 H 2.656925 3.661389 2.421668 2.968449 1.089982 7 H 3.404155 4.229737 3.665975 3.679585 1.090502 8 H 2.709222 3.693373 3.078575 2.458558 1.088685 9 C 2.465943 2.687325 2.694883 3.404307 2.469945 10 H 2.678167 2.436101 3.017486 3.672938 3.415238 11 H 3.409384 3.674624 3.695070 4.225263 2.704348 12 H 2.707747 3.054127 2.477430 3.693117 2.683796 13 C 2.501195 2.718620 3.448285 2.715695 2.489243 14 H 3.406477 3.691559 4.221236 3.681908 2.648139 15 H 2.716329 2.476690 3.698430 3.084266 3.408829 16 O 2.892913 3.245072 3.883840 2.548915 2.854896 17 H 3.017843 3.125662 4.069769 2.544244 3.625895 18 N 1.504304 2.127381 2.124369 2.120700 1.509220 6 7 8 9 10 6 H 0.000000 7 H 1.786605 0.000000 8 H 1.792835 1.785441 0.000000 9 C 2.729425 2.656236 3.404198 0.000000 10 H 3.707714 3.666444 4.227809 1.090748 0.000000 11 H 3.105465 2.428708 3.666815 1.090610 1.787892 12 H 2.486675 2.964269 3.693974 1.090137 1.783908 13 C 3.438094 2.726246 2.661695 2.479432 2.714227 14 H 3.654506 2.422865 2.945358 2.644179 3.029098 15 H 4.231564 3.680462 3.665746 2.628833 2.398687 16 O 3.834166 3.234699 2.459920 3.695971 3.984270 17 H 4.509080 4.132314 3.200662 4.204352 4.284682 18 N 2.126370 2.127610 2.122212 1.503758 2.129144 11 12 13 14 15 11 H 0.000000 12 H 1.783199 0.000000 13 C 2.674636 3.432061 0.000000 14 H 2.372984 3.626970 1.092797 0.000000 15 H 2.935106 3.641311 1.094123 1.794904 0.000000 16 O 3.941657 4.512523 1.373686 2.024998 2.082943 17 H 4.592026 5.016564 1.947444 2.774869 2.201193 18 N 2.127230 2.123616 1.552782 2.117340 2.131335 16 17 18 16 O 0.000000 17 H 0.966739 0.000000 18 N 2.407555 2.952178 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401556 1.508327 0.127893 2 1 0 0.344798 1.774456 1.184577 3 1 0 1.324503 1.898835 -0.300832 4 1 0 -0.455174 1.906045 -0.414016 5 6 0 0.465755 -0.372045 -1.460756 6 1 0 1.353497 0.081684 -1.901330 7 1 0 0.524166 -1.458298 -1.537152 8 1 0 -0.436180 -0.011568 -1.952491 9 6 0 1.570544 -0.575161 0.738975 10 1 0 1.521597 -0.272116 1.785636 11 1 0 1.535205 -1.662453 0.661653 12 1 0 2.492450 -0.204446 0.290580 13 6 0 -0.905388 -0.569642 0.607395 14 1 0 -0.829430 -1.650211 0.463154 15 1 0 -0.873871 -0.325503 1.673466 16 8 0 -2.004945 -0.086259 -0.059186 17 1 0 -2.456954 0.597227 0.453767 18 7 0 0.400021 0.009649 -0.002081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531058 2.6800578 2.6734684 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 284.9044701756 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= 0.999988 -0.004778 -0.000298 0.000284 Ang= -0.55 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) = -289.394707183 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.000071041 -0.000072493 -0.000024747 2 1 -0.000005829 0.000048319 0.000022223 3 1 -0.000034227 0.000012001 0.000022606 4 1 0.000017304 0.000041350 -0.000010213 5 6 0.000034985 0.000064367 -0.000079111 6 1 -0.000001247 -0.000027643 0.000032547 7 1 -0.000023941 -0.000025774 -0.000005098 8 1 0.000038063 -0.000013526 0.000016028 9 6 0.000030970 0.000049983 0.000000532 10 1 -0.000028118 0.000019975 -0.000006509 11 1 -0.000042791 -0.000027828 -0.000026059 12 1 -0.000024001 -0.000017887 0.000009844 13 6 0.000047277 -0.000035004 0.000005183 14 1 -0.000020040 -0.000029176 -0.000022746 15 1 0.000009140 0.000027500 0.000007661 16 8 -0.000058202 -0.000020388 0.000030122 17 1 0.000009230 0.000020414 0.000010312 18 7 -0.000019613 -0.000014191 0.000017425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079111 RMS 0.000032103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065167 RMS 0.000022533 Search for a local minimum. Step number 19 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 15 14 16 17 18 19 DE= -5.71D-06 DEPred=-5.40D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 6.8648D-01 1.3738D-01 Trust test= 1.06D+00 RLast= 4.58D-02 DXMaxT set to 4.08D-01 ITU= 1 1 1 0 -1 1 0 -1 1 0 -1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00163 0.00236 0.00312 0.00364 0.00605 Eigenvalues --- 0.04632 0.04959 0.05124 0.05576 0.05740 Eigenvalues --- 0.05771 0.05793 0.05822 0.05888 0.06023 Eigenvalues --- 0.06197 0.10704 0.13639 0.14326 0.14693 Eigenvalues --- 0.15231 0.15899 0.15946 0.16000 0.16021 Eigenvalues --- 0.16040 0.16130 0.16243 0.16591 0.17190 Eigenvalues --- 0.23002 0.27044 0.28718 0.29340 0.35978 Eigenvalues --- 0.36683 0.37183 0.37222 0.37227 0.37229 Eigenvalues --- 0.37231 0.37237 0.37301 0.37347 0.37365 Eigenvalues --- 0.38846 0.44584 0.55731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-9.37635927D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07039 -0.06058 -0.02299 0.01318 Iteration 1 RMS(Cart)= 0.00054072 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06199 0.00005 0.00004 0.00009 0.00014 2.06213 R2 2.05983 0.00002 0.00003 0.00004 0.00007 2.05990 R3 2.05783 0.00002 0.00001 0.00002 0.00003 2.05787 R4 2.84272 0.00004 0.00004 0.00010 0.00014 2.84286 R5 2.05977 0.00004 0.00003 0.00008 0.00011 2.05988 R6 2.06075 0.00003 0.00004 0.00004 0.00008 2.06083 R7 2.05732 0.00004 0.00003 0.00006 0.00010 2.05741 R8 2.85201 0.00002 0.00006 -0.00001 0.00005 2.85206 R9 2.06122 0.00003 0.00004 0.00004 0.00008 2.06129 R10 2.06095 0.00005 0.00005 0.00010 0.00014 2.06110 R11 2.06006 0.00002 0.00004 0.00004 0.00007 2.06013 R12 2.84169 0.00006 0.00011 0.00006 0.00018 2.84187 R13 2.06509 0.00004 0.00010 0.00003 0.00013 2.06522 R14 2.06759 0.00002 0.00005 0.00001 0.00007 2.06766 R15 2.59589 -0.00005 -0.00008 0.00004 -0.00004 2.59585 R16 2.93433 -0.00005 -0.00009 -0.00003 -0.00012 2.93421 R17 1.82687 0.00002 0.00002 0.00002 0.00004 1.82691 A1 1.91512 -0.00003 -0.00008 -0.00021 -0.00029 1.91483 A2 1.93041 -0.00003 -0.00010 -0.00016 -0.00026 1.93016 A3 1.90350 0.00002 0.00006 -0.00002 0.00004 1.90355 A4 1.91726 0.00001 0.00008 0.00023 0.00031 1.91758 A5 1.90054 0.00000 0.00004 -0.00003 0.00001 1.90055 A6 1.89659 0.00002 0.00000 0.00020 0.00019 1.89678 A7 1.92059 -0.00002 -0.00007 -0.00009 -0.00016 1.92044 A8 1.93301 -0.00002 -0.00006 -0.00013 -0.00019 1.93282 A9 1.89743 0.00001 0.00011 -0.00014 -0.00003 1.89741 A10 1.92043 0.00000 -0.00003 0.00018 0.00015 1.92058 A11 1.89860 0.00001 0.00007 -0.00001 0.00006 1.89866 A12 1.89307 0.00002 -0.00002 0.00019 0.00017 1.89324 A13 1.92151 -0.00002 -0.00006 -0.00004 -0.00010 1.92141 A14 1.91576 -0.00001 -0.00007 0.00005 -0.00003 1.91573 A15 1.90700 0.00002 0.00006 0.00011 0.00017 1.90717 A16 1.91481 -0.00003 -0.00010 -0.00015 -0.00025 1.91456 A17 1.90451 0.00003 0.00007 0.00008 0.00015 1.90467 A18 1.90004 0.00001 0.00011 -0.00005 0.00006 1.90010 A19 1.92543 0.00000 -0.00003 0.00011 0.00009 1.92552 A20 1.91722 0.00003 0.00001 0.00017 0.00018 1.91740 A21 1.83242 0.00001 0.00007 -0.00007 0.00000 1.83242 A22 2.00132 0.00000 -0.00008 -0.00004 -0.00012 2.00120 A23 1.84937 0.00002 0.00013 -0.00008 0.00005 1.84942 A24 1.92963 -0.00007 -0.00008 -0.00011 -0.00020 1.92943 A25 1.94504 0.00000 -0.00001 0.00004 0.00003 1.94507 A26 1.91285 0.00000 -0.00006 0.00011 0.00005 1.91290 A27 1.92205 0.00000 0.00004 0.00013 0.00017 1.92222 A28 1.91624 -0.00001 -0.00003 -0.00010 -0.00013 1.91611 A29 1.92201 0.00002 0.00006 0.00019 0.00025 1.92226 A30 1.89824 -0.00003 -0.00008 -0.00029 -0.00037 1.89788 A31 1.89218 0.00001 0.00007 -0.00005 0.00002 1.89220 D1 3.13279 -0.00002 -0.00019 0.00076 0.00057 3.13336 D2 -1.03343 0.00001 -0.00013 0.00115 0.00102 -1.03241 D3 1.04879 0.00002 -0.00004 0.00111 0.00107 1.04986 D4 -1.06091 -0.00003 -0.00023 0.00047 0.00025 -1.06066 D5 1.05606 0.00000 -0.00017 0.00086 0.00070 1.05675 D6 3.13827 0.00000 -0.00007 0.00082 0.00075 3.13902 D7 1.02710 -0.00001 -0.00010 0.00085 0.00075 1.02785 D8 -3.13912 0.00002 -0.00004 0.00124 0.00119 -3.13792 D9 -1.05690 0.00003 0.00005 0.00120 0.00125 -1.05565 D10 0.99178 0.00001 0.00079 -0.00122 -0.00043 0.99135 D11 -1.12521 -0.00001 0.00075 -0.00158 -0.00083 -1.12604 D12 3.08681 -0.00001 0.00067 -0.00146 -0.00078 3.08602 D13 3.08317 0.00000 0.00082 -0.00142 -0.00060 3.08257 D14 0.96618 -0.00001 0.00077 -0.00177 -0.00100 0.96518 D15 -1.10499 -0.00002 0.00070 -0.00165 -0.00095 -1.10594 D16 -1.11137 0.00002 0.00081 -0.00109 -0.00028 -1.11165 D17 3.05483 0.00000 0.00076 -0.00145 -0.00069 3.05415 D18 0.98367 0.00000 0.00069 -0.00133 -0.00064 0.98303 D19 1.00768 -0.00001 0.00043 0.00017 0.00060 1.00828 D20 3.11917 0.00001 0.00041 0.00051 0.00093 3.12010 D21 -1.08913 0.00000 0.00040 0.00025 0.00064 -1.08849 D22 3.10942 0.00000 0.00043 0.00024 0.00067 3.11009 D23 -1.06228 0.00002 0.00042 0.00058 0.00100 -1.06128 D24 1.01260 0.00000 0.00040 0.00031 0.00072 1.01332 D25 -1.08436 -0.00001 0.00042 0.00008 0.00050 -1.08386 D26 1.02713 0.00001 0.00041 0.00042 0.00083 1.02796 D27 3.10201 -0.00001 0.00039 0.00015 0.00054 3.10255 D28 2.45570 0.00002 0.00015 -0.00023 -0.00008 2.45562 D29 0.27592 -0.00001 0.00024 -0.00050 -0.00026 0.27567 D30 -1.81321 0.00001 0.00019 -0.00028 -0.00009 -1.81330 D31 3.13185 -0.00001 0.00014 -0.00030 -0.00016 3.13168 D32 1.03892 0.00000 0.00028 -0.00020 0.00008 1.03900 D33 -1.05091 -0.00001 0.00021 -0.00023 -0.00002 -1.05093 D34 -1.11325 0.00001 0.00020 -0.00024 -0.00004 -1.11329 D35 3.07701 0.00002 0.00034 -0.00013 0.00020 3.07721 D36 0.98718 0.00001 0.00027 -0.00017 0.00010 0.98728 D37 1.06513 -0.00001 0.00013 -0.00041 -0.00028 1.06485 D38 -1.02780 0.00000 0.00027 -0.00030 -0.00003 -1.02783 D39 -3.11762 -0.00001 0.00020 -0.00033 -0.00013 -3.11775 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.001780 0.000006 NO RMS Displacement 0.000541 0.000004 NO Predicted change in Energy=-1.377857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980527 1.872589 1.167743 2 1 0 -1.334388 2.904549 1.142730 3 1 0 -1.332598 1.385128 2.076941 4 1 0 0.107208 1.839640 1.127547 5 6 0 -1.037439 -0.290832 -0.007282 6 1 0 -1.330508 -0.750924 0.936443 7 1 0 -1.490358 -0.827995 -0.841311 8 1 0 0.046168 -0.283520 -0.112588 9 6 0 -3.032607 1.165687 -0.003380 10 1 0 -3.372110 2.202249 0.006593 11 1 0 -3.412182 0.655677 -0.889612 12 1 0 -3.383253 0.654302 0.893289 13 6 0 -1.042758 1.816254 -1.331936 14 1 0 -1.473870 1.218228 -2.138696 15 1 0 -1.477841 2.820184 -1.328817 16 8 0 0.328347 1.786047 -1.410099 17 1 0 0.713116 2.649051 -1.205652 18 7 0 -1.529187 1.135959 -0.023684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091231 0.000000 3 H 1.090052 1.783646 0.000000 4 H 1.088977 1.792334 1.783529 0.000000 5 C 2.462583 3.408984 2.690715 2.671510 0.000000 6 H 2.656842 3.661291 2.421458 2.968934 1.090042 7 H 3.404318 4.229968 3.665923 3.680339 1.090543 8 H 2.709642 3.693988 3.078867 2.459567 1.088736 9 C 2.466226 2.687221 2.695537 3.404651 2.470255 10 H 2.678920 2.436461 3.018880 3.673374 3.415602 11 H 3.409769 3.674924 3.695565 4.225731 2.704402 12 H 2.707884 3.053470 2.477967 3.693673 2.684614 13 C 2.501088 2.719082 3.448235 2.715147 2.488885 14 H 3.406481 3.692004 4.221304 3.681617 2.647764 15 H 2.716260 2.477144 3.698604 3.083435 3.408640 16 O 2.892388 3.245408 3.883159 2.547826 2.854241 17 H 3.017337 3.126092 4.069136 2.542850 3.625388 18 N 1.504377 2.127529 2.124467 2.120917 1.509244 6 7 8 9 10 6 H 0.000000 7 H 1.786589 0.000000 8 H 1.792810 1.785610 0.000000 9 C 2.730166 2.656206 3.404553 0.000000 10 H 3.708637 3.666375 4.228223 1.090789 0.000000 11 H 3.105861 2.428378 3.666884 1.090685 1.787925 12 H 2.488028 2.964640 3.694891 1.090175 1.783955 13 C 3.437840 2.726374 2.661132 2.479475 2.714135 14 H 3.654393 2.422913 2.944635 2.644238 3.028840 15 H 4.231539 3.680629 3.665351 2.628962 2.398628 16 O 3.833312 3.234876 2.458916 3.695905 3.984171 17 H 4.508303 4.132540 3.199935 4.204315 4.284651 18 N 2.126416 2.127707 2.122397 1.503851 2.129379 11 12 13 14 15 11 H 0.000000 12 H 1.783136 0.000000 13 C 2.675212 3.432153 0.000000 14 H 2.373547 3.627214 1.092865 0.000000 15 H 2.935927 3.641345 1.094158 1.795044 0.000000 16 O 3.942106 4.512473 1.373663 2.025156 2.082873 17 H 4.592548 5.016454 1.947457 2.775019 2.201079 18 N 2.127480 2.123768 1.552720 2.117334 2.131343 16 17 18 16 O 0.000000 17 H 0.966758 0.000000 18 N 2.407321 2.952019 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401035 1.509315 0.117264 2 1 0 0.345456 1.782868 1.172188 3 1 0 1.323428 1.897270 -0.315050 4 1 0 -0.456628 1.902994 -0.426153 5 6 0 0.465018 -0.382248 -1.458239 6 1 0 1.352077 0.069159 -1.902706 7 1 0 0.524493 -1.468990 -1.527071 8 1 0 -0.437529 -0.025958 -1.952013 9 6 0 1.571029 -0.569704 0.742615 10 1 0 1.522071 -0.260036 1.787379 11 1 0 1.536490 -1.657573 0.672320 12 1 0 2.492788 -0.201459 0.291794 13 6 0 -0.904976 -0.565645 0.611550 14 1 0 -0.828798 -1.647236 0.474763 15 1 0 -0.873357 -0.314034 1.675916 16 8 0 -2.004637 -0.086894 -0.058147 17 1 0 -2.456694 0.600003 0.450221 18 7 0 0.400095 0.009691 -0.002222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527557 2.6803153 2.6737195 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 284.9040775199 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= 0.999994 0.003476 -0.000167 -0.000121 Ang= 0.40 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) = -289.394707211 A.U. after 6 cycles NFock= 6 Conv=0.83D-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 -0.000004648 -0.000014722 0.000000277 2 1 -0.000001513 0.000006024 -0.000000828 3 1 -0.000003511 0.000004315 -0.000001862 4 1 -0.000005085 -0.000004348 -0.000006978 5 6 -0.000006583 0.000000030 0.000001306 6 1 0.000000308 -0.000012754 0.000001873 7 1 -0.000002350 0.000000871 0.000004484 8 1 -0.000003340 0.000007847 0.000008993 9 6 0.000015536 0.000003093 0.000009954 10 1 0.000006787 0.000000996 0.000000350 11 1 0.000003698 -0.000001435 -0.000000896 12 1 -0.000001155 -0.000003810 0.000001776 13 6 0.000004432 0.000006528 -0.000007159 14 1 0.000008499 0.000002324 0.000001928 15 1 0.000006132 0.000001097 -0.000003456 16 8 -0.000016241 -0.000005694 -0.000004475 17 1 -0.000003037 0.000003933 -0.000002024 18 7 0.000002069 0.000005706 -0.000003262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016241 RMS 0.000005881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024797 RMS 0.000006159 Search for a local minimum. Step number 20 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 15 14 16 17 18 19 20 DE= -2.80D-08 DEPred=-1.38D-07 R= 2.04D-01 Trust test= 2.04D-01 RLast= 4.24D-03 DXMaxT set to 4.08D-01 ITU= 0 1 1 1 0 -1 1 0 -1 1 0 -1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00162 0.00243 0.00334 0.00369 0.00602 Eigenvalues --- 0.04632 0.04981 0.05165 0.05366 0.05638 Eigenvalues --- 0.05769 0.05798 0.05819 0.05894 0.06028 Eigenvalues --- 0.06203 0.10725 0.13568 0.14316 0.14590 Eigenvalues --- 0.15265 0.15716 0.15958 0.16001 0.16027 Eigenvalues --- 0.16039 0.16193 0.16254 0.16709 0.17389 Eigenvalues --- 0.22997 0.28026 0.28905 0.30131 0.35608 Eigenvalues --- 0.36480 0.37181 0.37184 0.37228 0.37230 Eigenvalues --- 0.37236 0.37243 0.37304 0.37307 0.37717 Eigenvalues --- 0.38836 0.43812 0.55622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.11661745D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77179 0.26279 -0.02427 -0.01484 0.00453 Iteration 1 RMS(Cart)= 0.00021796 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06213 0.00001 -0.00002 0.00003 0.00002 2.06214 R2 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R3 2.05787 0.00000 0.00000 0.00000 -0.00001 2.05786 R4 2.84286 -0.00002 -0.00002 -0.00002 -0.00004 2.84282 R5 2.05988 0.00001 -0.00001 0.00003 0.00002 2.05990 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05741 0.00000 -0.00001 0.00000 0.00000 2.05741 R8 2.85206 0.00000 0.00001 -0.00001 0.00000 2.85206 R9 2.06129 0.00000 -0.00001 0.00001 0.00000 2.06129 R10 2.06110 0.00000 -0.00002 0.00002 0.00001 2.06110 R11 2.06013 0.00000 0.00000 0.00001 0.00001 2.06014 R12 2.84187 -0.00002 0.00001 -0.00008 -0.00007 2.84180 R13 2.06522 -0.00001 0.00001 -0.00002 -0.00001 2.06521 R14 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59585 -0.00002 0.00000 -0.00005 -0.00005 2.59580 R16 2.93421 0.00002 0.00000 0.00003 0.00003 2.93424 R17 1.82691 0.00000 0.00000 0.00001 0.00001 1.82691 A1 1.91483 0.00000 0.00004 -0.00006 -0.00002 1.91481 A2 1.93016 0.00000 0.00002 -0.00002 0.00000 1.93016 A3 1.90355 0.00000 0.00001 0.00000 0.00001 1.90355 A4 1.91758 0.00001 -0.00004 0.00008 0.00005 1.91763 A5 1.90055 0.00000 0.00000 0.00001 0.00001 1.90056 A6 1.89678 -0.00001 -0.00005 0.00000 -0.00005 1.89674 A7 1.92044 -0.00001 0.00001 -0.00005 -0.00004 1.92040 A8 1.93282 0.00000 0.00001 -0.00005 -0.00003 1.93279 A9 1.89741 0.00002 0.00005 0.00003 0.00009 1.89749 A10 1.92058 0.00001 -0.00003 0.00007 0.00005 1.92063 A11 1.89866 0.00000 0.00001 -0.00001 0.00000 1.89866 A12 1.89324 -0.00001 -0.00007 0.00000 -0.00007 1.89318 A13 1.92141 0.00001 0.00000 0.00002 0.00002 1.92143 A14 1.91573 0.00000 -0.00002 0.00005 0.00003 1.91576 A15 1.90717 -0.00001 -0.00002 -0.00001 -0.00003 1.90713 A16 1.91456 0.00000 0.00002 -0.00002 0.00000 1.91456 A17 1.90467 -0.00001 -0.00001 -0.00001 -0.00003 1.90464 A18 1.90010 0.00000 0.00003 -0.00002 0.00001 1.90011 A19 1.92552 0.00000 -0.00001 0.00004 0.00002 1.92554 A20 1.91740 -0.00001 -0.00002 0.00000 -0.00003 1.91737 A21 1.83242 0.00000 0.00002 0.00000 0.00002 1.83244 A22 2.00120 -0.00001 0.00000 -0.00003 -0.00003 2.00117 A23 1.84942 0.00000 0.00004 0.00000 0.00003 1.84945 A24 1.92943 0.00001 -0.00001 0.00000 -0.00001 1.92942 A25 1.94507 -0.00001 -0.00002 -0.00002 -0.00004 1.94503 A26 1.91290 0.00000 -0.00003 0.00001 -0.00002 1.91288 A27 1.92222 0.00000 -0.00003 -0.00002 -0.00004 1.92217 A28 1.91611 0.00000 0.00002 0.00001 0.00003 1.91614 A29 1.92226 0.00000 -0.00003 0.00002 -0.00001 1.92225 A30 1.89788 0.00000 0.00005 -0.00001 0.00004 1.89792 A31 1.89220 0.00000 0.00003 -0.00003 0.00000 1.89220 D1 3.13336 0.00000 -0.00034 0.00008 -0.00026 3.13311 D2 -1.03241 0.00000 -0.00041 0.00010 -0.00030 -1.03271 D3 1.04986 0.00000 -0.00038 0.00007 -0.00031 1.04955 D4 -1.06066 0.00000 -0.00028 0.00001 -0.00027 -1.06093 D5 1.05675 0.00000 -0.00035 0.00004 -0.00031 1.05644 D6 3.13902 0.00000 -0.00032 0.00000 -0.00032 3.13870 D7 1.02785 0.00000 -0.00034 0.00011 -0.00024 1.02761 D8 -3.13792 0.00000 -0.00042 0.00013 -0.00028 -3.13820 D9 -1.05565 0.00000 -0.00039 0.00010 -0.00029 -1.05594 D10 0.99135 0.00000 0.00029 0.00011 0.00040 0.99175 D11 -1.12604 0.00000 0.00036 0.00011 0.00047 -1.12557 D12 3.08602 0.00000 0.00032 0.00013 0.00045 3.08647 D13 3.08257 0.00000 0.00035 0.00006 0.00041 3.08298 D14 0.96518 0.00000 0.00042 0.00006 0.00048 0.96566 D15 -1.10594 0.00000 0.00037 0.00008 0.00046 -1.10548 D16 -1.11165 0.00000 0.00028 0.00015 0.00043 -1.11122 D17 3.05415 0.00000 0.00035 0.00014 0.00050 3.05465 D18 0.98303 0.00000 0.00031 0.00017 0.00048 0.98350 D19 1.00828 0.00000 -0.00015 -0.00007 -0.00022 1.00806 D20 3.12010 0.00000 -0.00023 -0.00005 -0.00028 3.11982 D21 -1.08849 0.00000 -0.00017 -0.00006 -0.00023 -1.08872 D22 3.11009 0.00000 -0.00017 -0.00006 -0.00023 3.10986 D23 -1.06128 0.00000 -0.00025 -0.00004 -0.00028 -1.06156 D24 1.01332 0.00000 -0.00019 -0.00005 -0.00024 1.01308 D25 -1.08386 0.00000 -0.00014 -0.00011 -0.00024 -1.08410 D26 1.02796 0.00000 -0.00021 -0.00008 -0.00030 1.02766 D27 3.10255 0.00000 -0.00016 -0.00009 -0.00025 3.10230 D28 2.45562 -0.00001 -0.00001 -0.00013 -0.00014 2.45548 D29 0.27567 0.00000 0.00003 -0.00015 -0.00013 0.27554 D30 -1.81330 0.00000 -0.00001 -0.00013 -0.00014 -1.81344 D31 3.13168 0.00000 0.00002 -0.00008 -0.00006 3.13162 D32 1.03900 0.00000 0.00002 -0.00010 -0.00008 1.03892 D33 -1.05093 0.00000 0.00001 -0.00011 -0.00009 -1.05102 D34 -1.11329 0.00000 0.00003 -0.00004 -0.00001 -1.11330 D35 3.07721 0.00000 0.00003 -0.00006 -0.00003 3.07718 D36 0.98728 0.00000 0.00002 -0.00007 -0.00005 0.98724 D37 1.06485 0.00000 0.00004 -0.00008 -0.00003 1.06482 D38 -1.02783 0.00000 0.00005 -0.00010 -0.00005 -1.02788 D39 -3.11775 0.00000 0.00004 -0.00011 -0.00007 -3.11782 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000942 0.000006 NO RMS Displacement 0.000218 0.000004 NO Predicted change in Energy=-1.328952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980517 1.872576 1.167717 2 1 0 -1.334141 2.904623 1.142551 3 1 0 -1.332822 1.385306 2.076927 4 1 0 0.107210 1.839370 1.127613 5 6 0 -1.037443 -0.290844 -0.007236 6 1 0 -1.330848 -0.751114 0.936310 7 1 0 -1.490032 -0.827918 -0.841500 8 1 0 0.046205 -0.283458 -0.112089 9 6 0 -3.032557 1.165690 -0.003304 10 1 0 -3.372013 2.202264 0.006916 11 1 0 -3.412154 0.655883 -0.889649 12 1 0 -3.383178 0.654086 0.893256 13 6 0 -1.042802 1.816244 -1.331977 14 1 0 -1.473868 1.218174 -2.138722 15 1 0 -1.477900 2.820169 -1.328896 16 8 0 0.328277 1.786098 -1.410153 17 1 0 0.712968 2.649174 -1.205850 18 7 0 -1.529175 1.135951 -0.023685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091240 0.000000 3 H 1.090052 1.783644 0.000000 4 H 1.088973 1.792340 1.783553 0.000000 5 C 2.462548 3.408966 2.690810 2.671315 0.000000 6 H 2.657072 3.661552 2.421838 2.969043 1.090052 7 H 3.404295 4.229967 3.666099 3.680083 1.090541 8 H 2.709343 3.693688 3.078681 2.459061 1.088734 9 C 2.466141 2.687283 2.695309 3.404550 2.470220 10 H 2.678695 2.436370 3.018388 3.673234 3.415553 11 H 3.409685 3.674888 3.695436 4.225625 2.704476 12 H 2.707919 3.053788 2.477845 3.693593 2.684446 13 C 2.501105 2.718958 3.448252 2.715262 2.488934 14 H 3.406490 3.691935 4.221317 3.681662 2.647798 15 H 2.716321 2.477065 3.698582 3.083663 3.408693 16 O 2.892376 3.245155 3.883248 2.547934 2.854306 17 H 3.017419 3.125843 4.069305 2.543182 3.625510 18 N 1.504354 2.127521 2.124453 2.120859 1.509244 6 7 8 9 10 6 H 0.000000 7 H 1.786573 0.000000 8 H 1.792796 1.785637 0.000000 9 C 2.729987 2.656393 3.404502 0.000000 10 H 3.708446 3.666560 4.228142 1.090789 0.000000 11 H 3.105736 2.428690 3.667042 1.090689 1.787942 12 H 2.487670 2.964745 3.694641 1.090181 1.783978 13 C 3.437939 2.726202 2.661355 2.479459 2.714198 14 H 3.654363 2.422713 2.944954 2.644291 3.029051 15 H 4.231648 3.680521 3.665516 2.628965 2.398722 16 O 3.833541 3.234609 2.459186 3.695854 3.984147 17 H 4.508658 4.132327 3.200190 4.204260 4.284577 18 N 2.126485 2.127707 2.122347 1.503814 2.129322 11 12 13 14 15 11 H 0.000000 12 H 1.783141 0.000000 13 C 2.675055 3.432147 0.000000 14 H 2.373459 3.627196 1.092860 0.000000 15 H 2.935713 3.641423 1.094159 1.795054 0.000000 16 O 3.941971 4.512433 1.373637 2.025112 2.082830 17 H 4.592366 5.016476 1.947411 2.774935 2.200973 18 N 2.127432 2.123747 1.552735 2.117357 2.131383 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407305 2.952044 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401093 1.509254 0.117519 2 1 0 0.345148 1.782650 1.172474 3 1 0 1.323674 1.897217 -0.314384 4 1 0 -0.456365 1.903033 -0.426140 5 6 0 0.465145 -0.382010 -1.458286 6 1 0 1.352484 0.069058 -1.902561 7 1 0 0.524146 -1.468763 -1.527320 8 1 0 -0.437148 -0.025173 -1.952125 9 6 0 1.570933 -0.569829 0.742610 10 1 0 1.522004 -0.260100 1.787356 11 1 0 1.536228 -1.657699 0.672346 12 1 0 2.492738 -0.201738 0.291748 13 6 0 -0.905049 -0.565740 0.611401 14 1 0 -0.828938 -1.647302 0.474385 15 1 0 -0.873510 -0.314339 1.675819 16 8 0 -2.004633 -0.086813 -0.058243 17 1 0 -2.456731 0.599913 0.450325 18 7 0 0.400085 0.009672 -0.002206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528310 2.6803241 2.6737497 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 284.9055487224 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= 1.000000 -0.000080 0.000034 0.000022 Ang= -0.01 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) = -289.394707226 A.U. after 5 cycles NFock= 5 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 0.000002240 -0.000003417 0.000000450 2 1 0.000000137 0.000000558 0.000000015 3 1 -0.000000082 0.000001960 -0.000001567 4 1 -0.000001692 0.000000317 -0.000000666 5 6 0.000001654 0.000001565 -0.000001588 6 1 -0.000000624 -0.000000057 0.000000925 7 1 -0.000000695 0.000000444 0.000002464 8 1 -0.000002844 -0.000000236 0.000001246 9 6 0.000001632 0.000000523 0.000001447 10 1 0.000000664 -0.000001394 -0.000000681 11 1 -0.000000879 0.000000168 0.000001489 12 1 -0.000001413 0.000000825 -0.000000976 13 6 -0.000001668 0.000000723 -0.000004957 14 1 -0.000000093 -0.000000083 0.000002532 15 1 -0.000000361 -0.000002070 0.000000097 16 8 0.000006249 0.000001862 -0.000001369 17 1 0.000001235 -0.000001632 -0.000001268 18 7 -0.000003459 -0.000000055 0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007199 RMS 0.000001434 Search for a local minimum. Step number 21 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 15 14 16 17 18 19 20 21 DE= -1.47D-08 DEPred=-1.33D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.82D-03 DXMaxT set to 4.08D-01 ITU= 0 0 1 1 1 0 -1 1 0 -1 1 0 -1 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00163 0.00248 0.00345 0.00379 0.00596 Eigenvalues --- 0.04633 0.04981 0.05162 0.05371 0.05628 Eigenvalues --- 0.05770 0.05795 0.05820 0.05895 0.06028 Eigenvalues --- 0.06216 0.10797 0.13603 0.14288 0.14638 Eigenvalues --- 0.15258 0.15678 0.15962 0.15999 0.16024 Eigenvalues --- 0.16039 0.16194 0.16238 0.16768 0.17430 Eigenvalues --- 0.23185 0.27658 0.28873 0.30417 0.35935 Eigenvalues --- 0.36473 0.37061 0.37183 0.37228 0.37230 Eigenvalues --- 0.37236 0.37239 0.37297 0.37327 0.37467 Eigenvalues --- 0.38853 0.45829 0.55669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.07310887D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95996 0.02926 0.00952 0.00150 -0.00025 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R2 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R3 2.05786 0.00000 0.00000 0.00000 0.00000 2.05785 R4 2.84282 0.00000 0.00000 -0.00001 -0.00001 2.84281 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05741 0.00000 0.00000 0.00000 -0.00001 2.05740 R8 2.85206 0.00000 0.00000 -0.00001 -0.00001 2.85205 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84180 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06521 0.00000 0.00000 0.00000 -0.00001 2.06520 R14 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59580 0.00001 0.00001 0.00000 0.00001 2.59581 R16 2.93424 0.00001 0.00000 0.00002 0.00001 2.93426 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91481 0.00000 0.00001 -0.00001 -0.00001 1.91480 A2 1.93016 0.00000 0.00000 -0.00001 0.00000 1.93016 A3 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A4 1.91763 0.00000 0.00000 0.00001 0.00001 1.91763 A5 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A6 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A7 1.92040 0.00000 0.00000 -0.00001 -0.00001 1.92039 A8 1.93279 0.00000 0.00000 -0.00001 0.00000 1.93278 A9 1.89749 0.00000 0.00000 0.00001 0.00000 1.89750 A10 1.92063 0.00000 0.00000 0.00001 0.00001 1.92064 A11 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A12 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A13 1.92143 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A15 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A16 1.91456 0.00000 0.00000 -0.00002 -0.00001 1.91455 A17 1.90464 0.00000 0.00000 0.00001 0.00000 1.90464 A18 1.90011 0.00000 0.00000 0.00001 0.00001 1.90012 A19 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A20 1.91737 0.00000 0.00000 0.00000 0.00000 1.91738 A21 1.83244 0.00000 0.00000 -0.00001 -0.00002 1.83242 A22 2.00117 0.00000 0.00000 0.00001 0.00001 2.00118 A23 1.84945 0.00000 0.00000 -0.00001 -0.00001 1.84944 A24 1.92942 0.00001 0.00000 0.00001 0.00001 1.92944 A25 1.94503 0.00000 0.00000 0.00001 0.00001 1.94504 A26 1.91288 0.00000 0.00000 -0.00001 -0.00001 1.91287 A27 1.92217 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.91614 0.00000 0.00000 0.00001 0.00001 1.91614 A29 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.89220 0.00000 0.00000 0.00001 0.00001 1.89221 D1 3.13311 0.00000 0.00001 -0.00002 -0.00001 3.13310 D2 -1.03271 0.00000 0.00000 -0.00002 -0.00002 -1.03273 D3 1.04955 0.00000 0.00000 -0.00001 -0.00001 1.04954 D4 -1.06093 0.00000 0.00001 -0.00003 -0.00002 -1.06094 D5 1.05644 0.00000 0.00001 -0.00003 -0.00003 1.05641 D6 3.13870 0.00000 0.00001 -0.00002 -0.00001 3.13869 D7 1.02761 0.00000 0.00000 -0.00001 -0.00001 1.02761 D8 -3.13820 0.00000 0.00000 -0.00002 -0.00002 -3.13822 D9 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05595 D10 0.99175 0.00000 -0.00002 -0.00001 -0.00003 0.99172 D11 -1.12557 0.00000 -0.00001 -0.00001 -0.00002 -1.12559 D12 3.08647 0.00000 -0.00001 -0.00001 -0.00003 3.08644 D13 3.08298 0.00000 -0.00001 -0.00002 -0.00004 3.08294 D14 0.96566 0.00000 -0.00001 -0.00002 -0.00003 0.96563 D15 -1.10548 0.00000 -0.00001 -0.00002 -0.00004 -1.10552 D16 -1.11122 0.00000 -0.00002 -0.00001 -0.00003 -1.11125 D17 3.05465 0.00000 -0.00002 0.00000 -0.00002 3.05462 D18 0.98350 0.00000 -0.00002 -0.00001 -0.00003 0.98348 D19 1.00806 0.00000 -0.00001 0.00004 0.00003 1.00809 D20 3.11982 0.00000 -0.00001 0.00002 0.00001 3.11984 D21 -1.08872 0.00000 -0.00001 0.00002 0.00002 -1.08870 D22 3.10986 0.00000 -0.00001 0.00003 0.00003 3.10989 D23 -1.06156 0.00000 -0.00001 0.00002 0.00001 -1.06155 D24 1.01308 0.00000 -0.00001 0.00002 0.00001 1.01310 D25 -1.08410 0.00000 -0.00001 0.00003 0.00002 -1.08408 D26 1.02766 0.00000 -0.00001 0.00002 0.00001 1.02767 D27 3.10230 0.00000 -0.00001 0.00001 0.00001 3.10231 D28 2.45548 0.00000 -0.00004 0.00005 0.00001 2.45549 D29 0.27554 0.00000 -0.00004 0.00004 0.00000 0.27554 D30 -1.81344 0.00000 -0.00004 0.00004 0.00000 -1.81344 D31 3.13162 0.00000 0.00000 -0.00004 -0.00004 3.13159 D32 1.03892 0.00000 0.00000 -0.00003 -0.00003 1.03889 D33 -1.05102 0.00000 0.00000 -0.00003 -0.00002 -1.05105 D34 -1.11330 0.00000 0.00000 -0.00005 -0.00005 -1.11335 D35 3.07718 0.00000 0.00000 -0.00004 -0.00004 3.07714 D36 0.98724 0.00000 0.00000 -0.00004 -0.00004 0.98720 D37 1.06482 0.00000 0.00000 -0.00004 -0.00004 1.06478 D38 -1.02788 0.00000 0.00000 -0.00003 -0.00003 -1.02791 D39 -3.11782 0.00000 0.00000 -0.00003 -0.00003 -3.11785 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.385006D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980513 1.872561 1.167720 2 1 0 -1.334118 2.904615 1.142559 3 1 0 -1.332837 1.385297 2.076922 4 1 0 0.107211 1.839336 1.127620 5 6 0 -1.037450 -0.290840 -0.007234 6 1 0 -1.330833 -0.751103 0.936323 7 1 0 -1.490066 -0.827921 -0.841476 8 1 0 0.046192 -0.283457 -0.112111 9 6 0 -3.032556 1.165691 -0.003304 10 1 0 -3.372010 2.202263 0.006900 11 1 0 -3.412158 0.655872 -0.889638 12 1 0 -3.383189 0.654099 0.893258 13 6 0 -1.042791 1.816247 -1.331984 14 1 0 -1.473840 1.218151 -2.138715 15 1 0 -1.477922 2.820155 -1.328914 16 8 0 0.328294 1.786135 -1.410154 17 1 0 0.712971 2.649219 -1.205857 18 7 0 -1.529175 1.135953 -0.023686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.090049 1.783638 0.000000 4 H 1.088970 1.792337 1.783554 0.000000 5 C 2.462532 3.408955 2.690799 2.671291 0.000000 6 H 2.657044 3.661533 2.421812 2.968997 1.090053 7 H 3.404279 4.229958 3.666075 3.680067 1.090539 8 H 2.709336 3.693678 3.078689 2.459046 1.088731 9 C 2.466140 2.687295 2.695295 3.404545 2.470211 10 H 2.678707 2.436397 3.018386 3.673243 3.415543 11 H 3.409685 3.674904 3.695418 4.225622 2.704466 12 H 2.707920 3.053795 2.477832 3.693590 2.684452 13 C 2.501113 2.718967 3.448258 2.715270 2.488937 14 H 3.406484 3.691943 4.221305 3.681650 2.647773 15 H 2.716345 2.477094 3.698593 3.083702 3.408687 16 O 2.892382 3.245143 3.883262 2.547941 2.854342 17 H 3.017441 3.125837 4.069333 2.543221 3.625551 18 N 1.504350 2.127520 2.124448 2.120853 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786568 0.000000 8 H 1.792792 1.785638 0.000000 9 C 2.729992 2.656369 3.404491 0.000000 10 H 3.708450 3.666534 4.228129 1.090787 0.000000 11 H 3.105741 2.428662 3.667025 1.090688 1.787936 12 H 2.487692 2.964726 3.694649 1.090180 1.783975 13 C 3.437945 2.726220 2.661340 2.479471 2.714200 14 H 3.654350 2.422706 2.944903 2.644301 3.029057 15 H 4.231644 3.680516 3.665507 2.628951 2.398699 16 O 3.833567 3.234674 2.459209 3.695875 3.984151 17 H 4.508687 4.132390 3.200229 4.204279 4.284580 18 N 2.126485 2.127701 2.122340 1.503813 2.129318 11 12 13 14 15 11 H 0.000000 12 H 1.783132 0.000000 13 C 2.675077 3.432164 0.000000 14 H 2.373484 3.627207 1.092857 0.000000 15 H 2.935703 3.641413 1.094157 1.795051 0.000000 16 O 3.942006 4.512462 1.373642 2.025116 2.082838 17 H 4.592398 5.016504 1.947422 2.774946 2.200994 18 N 2.127434 2.123755 1.552743 2.117349 2.131380 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407326 2.952071 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401087 1.509145 0.118865 2 1 0 0.345112 1.781607 1.174061 3 1 0 1.323680 1.897493 -0.312660 4 1 0 -0.456356 1.903401 -0.424466 5 6 0 0.465177 -0.380696 -1.458619 6 1 0 1.352506 0.070799 -1.902482 7 1 0 0.524223 -1.467383 -1.528628 8 1 0 -0.437119 -0.023445 -1.952145 9 6 0 1.570930 -0.570487 0.742116 10 1 0 1.521974 -0.261712 1.787141 11 1 0 1.536248 -1.658293 0.670863 12 1 0 2.492746 -0.201981 0.291613 13 6 0 -0.905062 -0.566300 0.610875 14 1 0 -0.828939 -1.647731 0.472855 15 1 0 -0.873514 -0.315886 1.675524 16 8 0 -2.004652 -0.086757 -0.058328 17 1 0 -2.456758 0.599500 0.450866 18 7 0 0.400088 0.009674 -0.002192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528541 2.6803052 2.6737207 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 284.9051974381 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= 1.000000 -0.000449 0.000006 -0.000002 Ang= -0.05 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) = -289.394707236 A.U. after 4 cycles NFock= 4 Conv=0.31D-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 0.000000565 0.000000163 -0.000000280 2 1 0.000000373 0.000000565 -0.000000282 3 1 0.000000068 0.000001037 -0.000000147 4 1 -0.000000001 0.000000337 -0.000000324 5 6 0.000000331 0.000000040 -0.000000404 6 1 -0.000000415 0.000000588 0.000000604 7 1 -0.000000348 -0.000000459 0.000000983 8 1 -0.000000591 -0.000000722 0.000000563 9 6 0.000001016 0.000001027 -0.000000406 10 1 -0.000000009 0.000000213 -0.000000369 11 1 -0.000000346 0.000000217 0.000000422 12 1 0.000000048 0.000000698 0.000000041 13 6 -0.000000017 0.000000859 -0.000002359 14 1 0.000000295 -0.000000427 0.000000177 15 1 0.000000568 -0.000000685 -0.000000289 16 8 0.000000358 -0.000000858 -0.000000124 17 1 -0.000000096 -0.000000872 -0.000000692 18 7 -0.000001802 -0.000001722 0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 RMS 0.000000786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002127 RMS 0.000000321 Search for a local minimum. Step number 22 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 15 14 16 17 18 19 20 21 22 DE= -1.02D-08 DEPred=-3.39D-10 R= 3.01D+01 Trust test= 3.01D+01 RLast= 1.61D-04 DXMaxT set to 4.08D-01 ITU= 0 0 0 1 1 1 0 -1 1 0 -1 1 0 -1 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00163 0.00249 0.00345 0.00378 0.00601 Eigenvalues --- 0.04909 0.04973 0.05030 0.05326 0.05634 Eigenvalues --- 0.05779 0.05791 0.05819 0.05883 0.06079 Eigenvalues --- 0.06214 0.10487 0.13598 0.14268 0.14614 Eigenvalues --- 0.15308 0.15554 0.15840 0.16001 0.16019 Eigenvalues --- 0.16117 0.16204 0.16488 0.16814 0.17767 Eigenvalues --- 0.23034 0.27933 0.28964 0.30412 0.35415 Eigenvalues --- 0.36325 0.36533 0.37205 0.37228 0.37234 Eigenvalues --- 0.37236 0.37256 0.37304 0.37309 0.37410 Eigenvalues --- 0.38348 0.45676 0.55645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.98859756D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.00598 -0.00487 0.00194 -0.00364 0.00059 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R2 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R3 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R4 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R14 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R16 2.93426 0.00000 0.00000 0.00001 0.00001 2.93427 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A2 1.93016 0.00000 0.00000 0.00000 0.00000 1.93015 A3 1.90355 0.00000 0.00000 0.00000 0.00000 1.90356 A4 1.91763 0.00000 0.00000 0.00000 0.00000 1.91764 A5 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A6 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A7 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.89750 0.00000 0.00000 0.00000 0.00000 1.89749 A10 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A12 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A15 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A16 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A17 1.90464 0.00000 0.00000 0.00000 0.00000 1.90465 A18 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A19 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A20 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A21 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A22 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A23 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 A26 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A29 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 D1 3.13310 0.00000 0.00000 0.00000 0.00001 3.13310 D2 -1.03273 0.00000 0.00000 0.00001 0.00001 -1.03272 D3 1.04954 0.00000 0.00000 0.00000 0.00001 1.04955 D4 -1.06094 0.00000 0.00000 0.00000 0.00001 -1.06094 D5 1.05641 0.00000 0.00000 0.00001 0.00001 1.05642 D6 3.13869 0.00000 0.00000 0.00000 0.00001 3.13869 D7 1.02761 0.00000 0.00000 0.00000 0.00001 1.02761 D8 -3.13822 0.00000 0.00001 0.00001 0.00001 -3.13821 D9 -1.05595 0.00000 0.00001 0.00000 0.00001 -1.05594 D10 0.99172 0.00000 0.00000 0.00000 -0.00001 0.99171 D11 -1.12559 0.00000 0.00000 -0.00001 -0.00001 -1.12560 D12 3.08644 0.00000 0.00000 -0.00001 -0.00001 3.08643 D13 3.08294 0.00000 0.00000 -0.00001 -0.00001 3.08293 D14 0.96563 0.00000 0.00000 -0.00001 -0.00001 0.96562 D15 -1.10552 0.00000 0.00000 -0.00001 -0.00001 -1.10553 D16 -1.11125 0.00000 0.00000 0.00000 0.00000 -1.11125 D17 3.05462 0.00000 0.00000 -0.00001 -0.00001 3.05462 D18 0.98348 0.00000 0.00000 0.00000 -0.00001 0.98347 D19 1.00809 0.00000 0.00000 0.00000 0.00000 1.00808 D20 3.11984 0.00000 0.00000 0.00000 0.00000 3.11984 D21 -1.08870 0.00000 0.00000 0.00000 0.00000 -1.08870 D22 3.10989 0.00000 0.00000 0.00000 0.00000 3.10988 D23 -1.06155 0.00000 0.00000 0.00000 0.00000 -1.06155 D24 1.01310 0.00000 0.00000 0.00000 0.00000 1.01310 D25 -1.08408 0.00000 0.00000 -0.00001 -0.00001 -1.08408 D26 1.02767 0.00000 0.00000 0.00000 0.00000 1.02767 D27 3.10231 0.00000 0.00000 0.00000 0.00000 3.10231 D28 2.45549 0.00000 -0.00001 0.00000 -0.00001 2.45547 D29 0.27554 0.00000 -0.00002 0.00000 -0.00002 0.27552 D30 -1.81344 0.00000 -0.00001 0.00000 -0.00001 -1.81345 D31 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D32 1.03889 0.00000 0.00000 0.00000 0.00000 1.03889 D33 -1.05105 0.00000 0.00000 0.00000 0.00000 -1.05105 D34 -1.11335 0.00000 0.00000 0.00000 0.00000 -1.11335 D35 3.07714 0.00000 0.00000 0.00000 0.00000 3.07715 D36 0.98720 0.00000 0.00000 0.00000 0.00000 0.98720 D37 1.06478 0.00000 0.00000 0.00000 0.00000 1.06478 D38 -1.02791 0.00000 0.00000 0.00000 0.00000 -1.02791 D39 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.841705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980513 1.872560 1.167721 2 1 0 -1.334124 2.904613 1.142564 3 1 0 -1.332831 1.385294 2.076924 4 1 0 0.107211 1.839343 1.127615 5 6 0 -1.037451 -0.290843 -0.007233 6 1 0 -1.330830 -0.751100 0.936327 7 1 0 -1.490073 -0.827928 -0.841468 8 1 0 0.046190 -0.283464 -0.112115 9 6 0 -3.032555 1.165691 -0.003306 10 1 0 -3.372009 2.202263 0.006897 11 1 0 -3.412157 0.655874 -0.889641 12 1 0 -3.383190 0.654098 0.893254 13 6 0 -1.042790 1.816249 -1.331985 14 1 0 -1.473837 1.218155 -2.138716 15 1 0 -1.477920 2.820156 -1.328910 16 8 0 0.328296 1.786137 -1.410151 17 1 0 0.712970 2.649224 -1.205865 18 7 0 -1.529176 1.135951 -0.023684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.090049 1.783636 0.000000 4 H 1.088969 1.792336 1.783555 0.000000 5 C 2.462533 3.408957 2.690799 2.671297 0.000000 6 H 2.657040 3.661528 2.421807 2.968998 1.090053 7 H 3.404281 4.229961 3.666073 3.680074 1.090539 8 H 2.709343 3.693687 3.078692 2.459058 1.088730 9 C 2.466139 2.687291 2.695300 3.404544 2.470211 10 H 2.678707 2.436393 3.018393 3.673240 3.415544 11 H 3.409685 3.674902 3.695424 4.225621 2.704467 12 H 2.707921 3.053791 2.477840 3.693593 2.684451 13 C 2.501115 2.718971 3.448261 2.715265 2.488941 14 H 3.406485 3.691946 4.221308 3.681645 2.647778 15 H 2.716343 2.477094 3.698592 3.083691 3.408689 16 O 2.892382 3.245148 3.883261 2.547935 2.854346 17 H 3.017449 3.125850 4.069339 2.543223 3.625560 18 N 1.504350 2.127521 2.124448 2.120852 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786566 0.000000 8 H 1.792791 1.785638 0.000000 9 C 2.729995 2.656367 3.404491 0.000000 10 H 3.708451 3.666533 4.228131 1.090786 0.000000 11 H 3.105746 2.428661 3.667024 1.090688 1.787935 12 H 2.487694 2.964718 3.694650 1.090180 1.783975 13 C 3.437948 2.726232 2.661344 2.479471 2.714199 14 H 3.654355 2.422720 2.944904 2.644301 3.029057 15 H 4.231644 3.680525 3.665510 2.628948 2.398697 16 O 3.833567 3.234688 2.459214 3.695874 3.984150 17 H 4.508693 4.132405 3.200241 4.204280 4.284579 18 N 2.126482 2.127703 2.122342 1.503811 2.129317 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.675077 3.432164 0.000000 14 H 2.373485 3.627207 1.092856 0.000000 15 H 2.935702 3.641411 1.094156 1.795052 0.000000 16 O 3.942006 4.512462 1.373642 2.025116 2.082838 17 H 4.592397 5.016508 1.947420 2.774941 2.200990 18 N 2.127433 2.123753 1.552748 2.117352 2.131382 16 17 18 16 O 0.000000 17 H 0.966760 0.000000 18 N 2.407330 2.952078 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401086 1.509150 0.118798 2 1 0 0.345116 1.781660 1.173982 3 1 0 1.323676 1.897483 -0.312747 4 1 0 -0.456362 1.903380 -0.424545 5 6 0 0.465183 -0.380763 -1.458602 6 1 0 1.352509 0.070721 -1.902483 7 1 0 0.524240 -1.467452 -1.528564 8 1 0 -0.437113 -0.023540 -1.952149 9 6 0 1.570927 -0.570453 0.742146 10 1 0 1.521968 -0.261632 1.787157 11 1 0 1.536245 -1.658262 0.670943 12 1 0 2.492744 -0.201970 0.291629 13 6 0 -0.905064 -0.566273 0.610900 14 1 0 -0.828942 -1.647709 0.472929 15 1 0 -0.873518 -0.315808 1.675536 16 8 0 -2.004652 -0.086759 -0.058328 17 1 0 -2.456764 0.599512 0.450841 18 7 0 0.400090 0.009674 -0.002193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528486 2.6803026 2.6737193 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 284.9051042890 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= 1.000000 0.000023 0.000001 0.000000 Ang= 0.00 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) = -289.394707236 A.U. after 3 cycles NFock= 3 Conv=0.71D-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 0.000000207 0.000000477 -0.000000369 2 1 0.000000402 0.000000361 -0.000000567 3 1 0.000000129 0.000000704 0.000000056 4 1 0.000000282 0.000000124 -0.000000169 5 6 -0.000000371 0.000000081 0.000000632 6 1 -0.000000364 0.000000359 0.000000614 7 1 -0.000000410 -0.000000225 0.000000568 8 1 -0.000000190 -0.000000347 0.000000384 9 6 0.000000274 0.000000307 -0.000000103 10 1 0.000000058 0.000000491 -0.000000242 11 1 -0.000000219 0.000000170 0.000000241 12 1 -0.000000176 0.000000771 0.000000297 13 6 0.000000443 -0.000000141 -0.000000842 14 1 -0.000000057 -0.000000754 -0.000000044 15 1 0.000000393 -0.000000383 -0.000000445 16 8 -0.000000274 -0.000000860 -0.000000221 17 1 0.000000335 -0.000000674 -0.000000516 18 7 -0.000000465 -0.000000464 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000095 Search for a local minimum. Step number 23 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 15 14 16 17 18 19 20 21 22 23 DE= 3.55D-10 DEPred=-2.84D-11 R=-1.25D+01 Trust test=-1.25D+01 RLast= 4.96D-05 DXMaxT set to 2.04D-01 ITU= -1 0 0 0 1 1 1 0 -1 1 0 -1 1 0 -1 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00161 0.00250 0.00361 0.00379 0.00603 Eigenvalues --- 0.04619 0.04982 0.05003 0.05451 0.05637 Eigenvalues --- 0.05778 0.05817 0.05826 0.05887 0.06064 Eigenvalues --- 0.06264 0.09958 0.13611 0.14241 0.14543 Eigenvalues --- 0.15323 0.15649 0.15789 0.16007 0.16015 Eigenvalues --- 0.16125 0.16215 0.16727 0.16837 0.17523 Eigenvalues --- 0.21360 0.27767 0.28906 0.30433 0.35644 Eigenvalues --- 0.36196 0.36554 0.37208 0.37227 0.37231 Eigenvalues --- 0.37237 0.37265 0.37299 0.37310 0.37457 Eigenvalues --- 0.38283 0.46169 0.55920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.79124586D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.12237 -0.12254 0.00191 -0.00093 -0.00081 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R2 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R3 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R4 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R14 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R16 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A2 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A3 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A4 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A5 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A6 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A7 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A10 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A12 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A15 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91455 0.00000 0.00000 0.00000 0.00000 1.91454 A17 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A18 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A19 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A20 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A21 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A22 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A23 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 A26 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A29 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 D1 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D2 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D3 1.04955 0.00000 0.00000 0.00000 0.00000 1.04955 D4 -1.06094 0.00000 0.00000 0.00000 0.00000 -1.06094 D5 1.05642 0.00000 0.00000 0.00000 0.00000 1.05642 D6 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D7 1.02761 0.00000 0.00000 0.00000 0.00000 1.02761 D8 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D9 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05594 D10 0.99171 0.00000 0.00000 0.00000 0.00000 0.99172 D11 -1.12560 0.00000 0.00000 0.00000 0.00000 -1.12560 D12 3.08643 0.00000 0.00000 0.00000 0.00000 3.08644 D13 3.08293 0.00000 0.00000 0.00000 0.00000 3.08294 D14 0.96562 0.00000 0.00000 0.00000 0.00000 0.96562 D15 -1.10553 0.00000 0.00000 0.00000 0.00000 -1.10553 D16 -1.11125 0.00000 0.00000 0.00000 0.00000 -1.11125 D17 3.05462 0.00000 0.00000 0.00000 0.00000 3.05462 D18 0.98347 0.00000 0.00000 0.00000 0.00000 0.98347 D19 1.00808 0.00000 0.00000 0.00000 0.00000 1.00809 D20 3.11984 0.00000 0.00000 0.00000 0.00000 3.11984 D21 -1.08870 0.00000 0.00000 0.00000 0.00000 -1.08870 D22 3.10988 0.00000 0.00000 0.00000 0.00000 3.10989 D23 -1.06155 0.00000 0.00000 0.00000 0.00000 -1.06154 D24 1.01310 0.00000 0.00000 0.00000 0.00000 1.01310 D25 -1.08408 0.00000 0.00000 0.00000 0.00000 -1.08408 D26 1.02767 0.00000 0.00000 0.00000 0.00000 1.02767 D27 3.10231 0.00000 0.00000 0.00000 0.00000 3.10231 D28 2.45547 0.00000 0.00000 0.00001 0.00000 2.45548 D29 0.27552 0.00000 0.00000 0.00000 0.00000 0.27552 D30 -1.81345 0.00000 0.00000 0.00000 0.00000 -1.81345 D31 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D32 1.03889 0.00000 0.00000 0.00000 0.00000 1.03890 D33 -1.05105 0.00000 0.00000 0.00000 0.00000 -1.05105 D34 -1.11335 0.00000 0.00000 0.00000 0.00000 -1.11335 D35 3.07715 0.00000 0.00000 0.00000 0.00000 3.07715 D36 0.98720 0.00000 0.00000 0.00000 0.00000 0.98721 D37 1.06478 0.00000 0.00000 0.00000 0.00000 1.06478 D38 -1.02791 0.00000 0.00000 0.00000 0.00000 -1.02791 D39 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.560001D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0887 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5092 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0929 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3736 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5527 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.71 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5897 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0657 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8724 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.894 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.6749 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0303 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.7403 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.7183 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0445 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.7856 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.4713 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0894 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.7651 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.2708 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.6954 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.1282 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.8688 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3255 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.8577 -DE/DX = 0.0 ! ! A21 A(14,13,18) 104.9899 -DE/DX = 0.0 ! ! A22 A(15,13,16) 114.6591 -DE/DX = 0.0 ! ! A23 A(15,13,18) 105.9649 -DE/DX = 0.0 ! ! A24 A(16,13,18) 110.5486 -DE/DX = 0.0 ! ! A25 A(13,16,17) 111.4423 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.5995 -DE/DX = 0.0 ! ! A27 A(1,18,9) 110.1328 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.7867 -DE/DX = 0.0 ! ! A29 A(5,18,9) 110.1369 -DE/DX = 0.0 ! ! A30 A(5,18,13) 108.7427 -DE/DX = 0.0 ! ! A31 A(9,18,13) 108.4155 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 179.5137 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -59.1705 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) 60.1348 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -60.7874 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 60.5285 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 179.8337 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 58.878 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -179.8061 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) -60.5009 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 56.821 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -64.4924 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 176.8396 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 176.6391 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 55.3257 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -63.3423 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -63.67 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 175.0166 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 56.3487 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 57.759 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 178.7536 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -62.3781 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) 178.1833 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -60.8221 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 58.0462 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -62.1135 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 58.8811 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 177.7494 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) 140.6882 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) 15.7863 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) -103.9033 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) 179.4267 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 59.5243 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -60.2207 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -63.7901 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) 176.3075 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 56.5626 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 61.0076 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -58.8948 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) -178.6397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980513 1.872560 1.167721 2 1 0 -1.334124 2.904613 1.142564 3 1 0 -1.332831 1.385294 2.076924 4 1 0 0.107211 1.839343 1.127615 5 6 0 -1.037451 -0.290843 -0.007233 6 1 0 -1.330830 -0.751100 0.936327 7 1 0 -1.490073 -0.827928 -0.841468 8 1 0 0.046190 -0.283464 -0.112115 9 6 0 -3.032555 1.165691 -0.003306 10 1 0 -3.372009 2.202263 0.006897 11 1 0 -3.412157 0.655874 -0.889641 12 1 0 -3.383190 0.654098 0.893254 13 6 0 -1.042790 1.816249 -1.331985 14 1 0 -1.473837 1.218155 -2.138716 15 1 0 -1.477920 2.820156 -1.328910 16 8 0 0.328296 1.786137 -1.410151 17 1 0 0.712970 2.649224 -1.205865 18 7 0 -1.529176 1.135951 -0.023684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.090049 1.783636 0.000000 4 H 1.088969 1.792336 1.783555 0.000000 5 C 2.462533 3.408957 2.690799 2.671297 0.000000 6 H 2.657040 3.661528 2.421807 2.968998 1.090053 7 H 3.404281 4.229961 3.666073 3.680074 1.090539 8 H 2.709343 3.693687 3.078692 2.459058 1.088730 9 C 2.466139 2.687291 2.695300 3.404544 2.470211 10 H 2.678707 2.436393 3.018393 3.673240 3.415544 11 H 3.409685 3.674902 3.695424 4.225621 2.704467 12 H 2.707921 3.053791 2.477840 3.693593 2.684451 13 C 2.501115 2.718971 3.448261 2.715265 2.488941 14 H 3.406485 3.691946 4.221308 3.681645 2.647778 15 H 2.716343 2.477094 3.698592 3.083691 3.408689 16 O 2.892382 3.245148 3.883261 2.547935 2.854346 17 H 3.017449 3.125850 4.069339 2.543223 3.625560 18 N 1.504350 2.127521 2.124448 2.120852 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786566 0.000000 8 H 1.792791 1.785638 0.000000 9 C 2.729995 2.656367 3.404491 0.000000 10 H 3.708451 3.666533 4.228131 1.090786 0.000000 11 H 3.105746 2.428661 3.667024 1.090688 1.787935 12 H 2.487694 2.964718 3.694650 1.090180 1.783975 13 C 3.437948 2.726232 2.661344 2.479471 2.714199 14 H 3.654355 2.422720 2.944904 2.644301 3.029057 15 H 4.231644 3.680525 3.665510 2.628948 2.398697 16 O 3.833567 3.234688 2.459214 3.695874 3.984150 17 H 4.508693 4.132405 3.200241 4.204280 4.284579 18 N 2.126482 2.127703 2.122342 1.503811 2.129317 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.675077 3.432164 0.000000 14 H 2.373485 3.627207 1.092856 0.000000 15 H 2.935702 3.641411 1.094156 1.795052 0.000000 16 O 3.942006 4.512462 1.373642 2.025116 2.082838 17 H 4.592397 5.016508 1.947420 2.774941 2.200990 18 N 2.127433 2.123753 1.552748 2.117352 2.131382 16 17 18 16 O 0.000000 17 H 0.966760 0.000000 18 N 2.407330 2.952078 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401086 1.509150 0.118798 2 1 0 0.345116 1.781660 1.173982 3 1 0 1.323676 1.897483 -0.312747 4 1 0 -0.456362 1.903380 -0.424545 5 6 0 0.465183 -0.380763 -1.458602 6 1 0 1.352509 0.070721 -1.902483 7 1 0 0.524240 -1.467452 -1.528564 8 1 0 -0.437113 -0.023540 -1.952149 9 6 0 1.570927 -0.570453 0.742146 10 1 0 1.521968 -0.261632 1.787157 11 1 0 1.536245 -1.658262 0.670943 12 1 0 2.492744 -0.201970 0.291629 13 6 0 -0.905064 -0.566273 0.610900 14 1 0 -0.828942 -1.647709 0.472929 15 1 0 -0.873518 -0.315808 1.675536 16 8 0 -2.004652 -0.086759 -0.058328 17 1 0 -2.456764 0.599512 0.450841 18 7 0 0.400090 0.009674 -0.002193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528486 2.6803026 2.6737193 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55180 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942799 0.387539 0.392160 0.386633 -0.046607 -0.003240 2 H 0.387539 0.514767 -0.023187 -0.023882 0.003936 0.000049 3 H 0.392160 -0.023187 0.493681 -0.021882 -0.003365 0.003395 4 H 0.386633 -0.023882 -0.021882 0.498280 -0.002799 -0.000539 5 C -0.046607 0.003936 -0.003365 -0.002799 4.938281 0.391115 6 H -0.003240 0.000049 0.003395 -0.000539 0.391115 0.505070 7 H 0.003874 -0.000202 0.000018 0.000042 0.389072 -0.024009 8 H -0.003006 0.000014 -0.000307 0.003211 0.389122 -0.022301 9 C -0.042114 -0.003162 -0.002642 0.004100 -0.043568 -0.003290 10 H -0.003090 0.003267 -0.000388 0.000036 0.003939 -0.000009 11 H 0.004072 0.000004 0.000011 -0.000187 -0.003422 -0.000320 12 H -0.003453 -0.000342 0.002948 -0.000054 -0.002435 0.003097 13 C -0.033159 -0.002091 0.003679 -0.003738 -0.039804 0.003543 14 H 0.004593 -0.000034 -0.000144 0.000225 -0.004801 -0.000042 15 H -0.005391 0.003612 -0.000040 0.000187 0.004341 -0.000158 16 O -0.000086 -0.000482 0.000204 0.010585 -0.004475 0.000073 17 H 0.001972 -0.000044 -0.000018 0.000198 0.000025 -0.000005 18 N 0.225054 -0.030478 -0.028515 -0.032504 0.234241 -0.029292 7 8 9 10 11 12 1 C 0.003874 -0.003006 -0.042114 -0.003090 0.004072 -0.003453 2 H -0.000202 0.000014 -0.003162 0.003267 0.000004 -0.000342 3 H 0.000018 -0.000307 -0.002642 -0.000388 0.000011 0.002948 4 H 0.000042 0.003211 0.004100 0.000036 -0.000187 -0.000054 5 C 0.389072 0.389122 -0.043568 0.003939 -0.003422 -0.002435 6 H -0.024009 -0.022301 -0.003290 -0.000009 -0.000320 0.003097 7 H 0.506170 -0.021558 -0.002715 0.000042 0.003256 -0.000520 8 H -0.021558 0.474006 0.003707 -0.000182 0.000017 0.000007 9 C -0.002715 0.003707 4.920458 0.389137 0.389734 0.391297 10 H 0.000042 -0.000182 0.389137 0.506252 -0.023641 -0.023206 11 H 0.003256 0.000017 0.389734 -0.023641 0.501421 -0.023139 12 H -0.000520 0.000007 0.391297 -0.023206 -0.023139 0.496933 13 C -0.002217 -0.005796 -0.035587 -0.003344 -0.002557 0.002799 14 H 0.003717 -0.000241 -0.000503 -0.000398 0.004629 -0.000247 15 H -0.000023 0.000336 0.000324 0.003941 -0.000733 -0.000068 16 O -0.000240 0.011014 0.002112 0.000026 0.000045 -0.000081 17 H 0.000003 -0.000288 -0.000083 -0.000013 0.000004 0.000003 18 N -0.030275 -0.028623 0.232368 -0.029723 -0.029921 -0.027542 13 14 15 16 17 18 1 C -0.033159 0.004593 -0.005391 -0.000086 0.001972 0.225054 2 H -0.002091 -0.000034 0.003612 -0.000482 -0.000044 -0.030478 3 H 0.003679 -0.000144 -0.000040 0.000204 -0.000018 -0.028515 4 H -0.003738 0.000225 0.000187 0.010585 0.000198 -0.032504 5 C -0.039804 -0.004801 0.004341 -0.004475 0.000025 0.234241 6 H 0.003543 -0.000042 -0.000158 0.000073 -0.000005 -0.029292 7 H -0.002217 0.003717 -0.000023 -0.000240 0.000003 -0.030275 8 H -0.005796 -0.000241 0.000336 0.011014 -0.000288 -0.028623 9 C -0.035587 -0.000503 0.000324 0.002112 -0.000083 0.232368 10 H -0.003344 -0.000398 0.003941 0.000026 -0.000013 -0.029723 11 H -0.002557 0.004629 -0.000733 0.000045 0.000004 -0.029921 12 H 0.002799 -0.000247 -0.000068 -0.000081 0.000003 -0.027542 13 C 4.733963 0.402651 0.386352 0.274764 -0.025486 0.165878 14 H 0.402651 0.530543 -0.033450 -0.037692 0.005453 -0.048969 15 H 0.386352 -0.033450 0.556291 -0.025108 -0.011227 -0.039510 16 O 0.274764 -0.037692 -0.025108 8.022592 0.297590 -0.062572 17 H -0.025486 0.005453 -0.011227 0.297590 0.377019 0.000484 18 N 0.165878 -0.048969 -0.039510 -0.062572 0.000484 6.962885 Mulliken charges: 1 1 C -0.208549 2 H 0.170717 3 H 0.184392 4 H 0.182088 5 C -0.202795 6 H 0.176863 7 H 0.175563 8 H 0.200867 9 C -0.199572 10 H 0.177351 11 H 0.180728 12 H 0.184003 13 C 0.180153 14 H 0.174711 15 H 0.160323 16 O -0.488272 17 H 0.354413 18 N -0.402986 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328649 5 C 0.350497 9 C 0.342511 13 C 0.515187 16 O -0.133859 18 N -0.402986 Electronic spatial extent (au): = 608.4844 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7880 Z= 1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= -2.8296 XZ= -3.0422 YZ= 0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8311 XY= -2.8296 XZ= -3.0422 YZ= 0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8217 YYY= 1.2217 ZZZ= -0.5296 XYY= -1.6879 XXY= 7.7563 XXZ= 7.8367 XZZ= -0.7810 YZZ= -0.3529 YYZ= 0.6177 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2895 YYYY= -175.1764 ZZZZ= -176.0186 XXXY= -22.9163 XXXZ= -16.2124 YYYX= -1.3378 YYYZ= 0.9415 ZZZX= -1.9345 ZZZY= 3.3398 XXYY= -82.0812 XXZZ= -82.6879 YYZZ= -62.6005 XXYZ= -1.0194 YYXZ= -1.2741 ZZXY= -1.5992 N-N= 2.849051042890D+02 E-N=-1.231896314362D+03 KE= 2.866401983424D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\2 8-Jan-2014\0\\# opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultr afine\\Me3NCH2OH Optimisation\\1,1\C,-0.9805129003,1.8725600029,1.1677 20639\H,-1.3341242633,2.9046128429,1.1425644568\H,-1.3328312907,1.3852 944054,2.0769240874\H,0.1072107613,1.8393433166,1.1276154123\C,-1.0374 514839,-0.2908429609,-0.0072333221\H,-1.3308295725,-0.7511004931,0.936 3274473\H,-1.4900733547,-0.8279281506,-0.8414682866\H,0.0461902393,-0. 2834641703,-0.112114551\C,-3.0325546496,1.1656914491,-0.0033061129\H,- 3.3720090591,2.2022633931,0.0068972637\H,-3.4121568725,0.655874145,-0. 8896406318\H,-3.3831898377,0.654098286,0.8932537431\C,-1.0427896025,1. 8162485382,-1.3319845236\H,-1.4738374154,1.218154742,-2.1387163803\H,- 1.4779197663,2.820156135,-1.3289102148\O,0.328296253,1.7861369572,-1.4 101514257\H,0.7129699661,2.649223777,-1.205864899\N,-1.5291758113,1.13 59509945,-0.0236842717\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.394 7072\RMSD=7.140e-09\RMSF=4.232e-07\Dipole=-0.5766148,0.3998653,0.46220 94\Quadrupole=-0.0979582,1.4874497,-1.3894915,2.5731859,0.4350034,-1.1 682064\PG=C01 [X(C4H12N1O1)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 52 minutes 39.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 13:04:17 2014.