Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73504/Gau-25422.inp -scrdir=/home/scan-user-1/run/73504/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25423. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930475.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- [N(CH3)3(CH2OH]+ Optimisation ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14723 -0.20787 2.12283 H -1.0255 -0.84806 2.07932 H 0.68298 -0.72086 2.6078 H -0.37953 0.71515 2.65498 C -0.87964 0.8416 -0.00024 H -1.0775 1.76126 0.56525 H -0.51421 1.09376 -1.00402 C 1.45101 1.06904 0.73971 H 2.27392 0.56739 1.24849 H 1.74166 1.31186 -0.28293 H 1.18048 1.97671 1.28023 C 0.62778 -1.12605 -0.03605 H 0.94804 -0.85773 -1.04331 H 1.44091 -1.61871 0.49659 H -0.25074 -1.76594 -0.07875 N 0.26662 0.13887 0.71013 O -1.93917 -0.053 -0.00002 H -2.70871 0.33387 0.4407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 estimate D2E/DX2 ! ! R2 R(1,3) 1.0898 estimate D2E/DX2 ! ! R3 R(1,4) 1.0905 estimate D2E/DX2 ! ! R4 R(1,16) 1.5124 estimate D2E/DX2 ! ! R5 R(5,6) 1.0976 estimate D2E/DX2 ! ! R6 R(5,7) 1.0976 estimate D2E/DX2 ! ! R7 R(5,16) 1.5206 estimate D2E/DX2 ! ! R8 R(5,17) 1.3867 estimate D2E/DX2 ! ! R9 R(8,9) 1.0898 estimate D2E/DX2 ! ! R10 R(8,10) 1.0905 estimate D2E/DX2 ! ! R11 R(8,11) 1.0905 estimate D2E/DX2 ! ! R12 R(8,16) 1.5063 estimate D2E/DX2 ! ! R13 R(12,13) 1.0905 estimate D2E/DX2 ! ! R14 R(12,14) 1.0898 estimate D2E/DX2 ! ! R15 R(12,15) 1.0877 estimate D2E/DX2 ! ! R16 R(12,16) 1.5124 estimate D2E/DX2 ! ! R17 R(17,18) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8473 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2251 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.5743 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0942 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.3696 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.6674 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.7976 estimate D2E/DX2 ! ! A8 A(6,5,16) 106.4049 estimate D2E/DX2 ! ! A9 A(6,5,17) 113.7492 estimate D2E/DX2 ! ! A10 A(7,5,16) 106.4049 estimate D2E/DX2 ! ! A11 A(7,5,17) 113.7494 estimate D2E/DX2 ! ! A12 A(16,5,17) 106.1259 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.8184 estimate D2E/DX2 ! ! A14 A(9,8,11) 109.8184 estimate D2E/DX2 ! ! A15 A(9,8,16) 108.5812 estimate D2E/DX2 ! ! A16 A(10,8,11) 110.2178 estimate D2E/DX2 ! ! A17 A(10,8,16) 109.1877 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.1877 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.0942 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.225 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.6673 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.8474 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.3694 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.5747 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.636 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.78 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.5401 estimate D2E/DX2 ! ! A28 A(5,16,8) 108.4517 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.6359 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.78 estimate D2E/DX2 ! ! A31 A(5,17,18) 110.4774 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 58.8075 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 177.8482 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -61.5386 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 179.2837 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -61.6756 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 58.9376 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -61.0926 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 57.9481 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 178.5613 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 61.3358 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -58.5204 estimate D2E/DX2 ! ! D12 D(6,5,16,12) -178.3765 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 178.3835 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 58.5273 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -61.3287 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -60.1403 estimate D2E/DX2 ! ! D17 D(17,5,16,8) -179.9964 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 60.1475 estimate D2E/DX2 ! ! D19 D(6,5,17,18) 5.1687 estimate D2E/DX2 ! ! D20 D(7,5,17,18) -121.5486 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 121.81 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 60.2328 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 179.9989 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.2351 estimate D2E/DX2 ! ! D25 D(10,8,16,1) 179.9495 estimate D2E/DX2 ! ! D26 D(10,8,16,5) -60.2844 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.4816 estimate D2E/DX2 ! ! D28 D(11,8,16,1) -59.4838 estimate D2E/DX2 ! ! D29 D(11,8,16,5) 60.2823 estimate D2E/DX2 ! ! D30 D(11,8,16,12) -179.9517 estimate D2E/DX2 ! ! D31 D(13,12,16,1) -178.5648 estimate D2E/DX2 ! ! D32 D(13,12,16,5) 61.0891 estimate D2E/DX2 ! ! D33 D(13,12,16,8) -57.9515 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -58.9412 estimate D2E/DX2 ! ! D35 D(14,12,16,5) -179.2873 estimate D2E/DX2 ! ! D36 D(14,12,16,8) 61.672 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 61.5352 estimate D2E/DX2 ! ! D38 D(15,12,16,5) -58.811 estimate D2E/DX2 ! ! D39 D(15,12,16,8) -177.8516 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147232 -0.207872 2.122828 2 1 0 -1.025497 -0.848059 2.079318 3 1 0 0.682982 -0.720864 2.607796 4 1 0 -0.379527 0.715154 2.654982 5 6 0 -0.879635 0.841603 -0.000236 6 1 0 -1.077495 1.761264 0.565248 7 1 0 -0.514207 1.093758 -1.004019 8 6 0 1.451011 1.069037 0.739706 9 1 0 2.273920 0.567395 1.248492 10 1 0 1.741662 1.311864 -0.282928 11 1 0 1.180484 1.976710 1.280233 12 6 0 0.627776 -1.126047 -0.036051 13 1 0 0.948042 -0.857727 -1.043306 14 1 0 1.440907 -1.618711 0.496594 15 1 0 -0.250740 -1.765940 -0.078752 16 7 0 0.266621 0.138867 0.710130 17 8 0 -1.939167 -0.052995 -0.000024 18 1 0 -2.708707 0.333866 0.440705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087695 0.000000 3 H 1.089775 1.792866 0.000000 4 H 1.090471 1.786701 1.786980 0.000000 5 C 2.478954 2.683426 3.418319 2.704863 0.000000 6 H 2.677488 3.017230 3.665002 2.438954 1.097587 7 H 3.406770 3.679542 4.215604 3.681001 1.097588 8 C 2.469394 3.406304 2.698772 2.672898 2.455840 9 H 2.688397 3.685095 2.457315 3.006796 3.402854 10 H 3.415433 4.231151 3.689047 3.672441 2.678107 11 H 2.691691 3.672085 3.047431 2.432097 2.678089 12 C 2.470716 2.699143 2.675284 3.412673 2.478955 13 H 3.412673 3.694012 3.663267 4.232461 2.704833 14 H 2.675311 3.030193 2.416144 3.663270 3.418319 15 H 2.699119 2.469822 3.030109 3.694011 2.683460 16 N 1.512355 2.125621 2.124530 2.128865 1.520645 17 O 2.782358 2.406363 3.757983 3.173577 1.386692 18 H 3.111940 2.629676 4.160804 3.236276 1.948776 6 7 8 9 10 6 H 0.000000 7 H 1.795955 0.000000 8 C 2.627348 2.627408 0.000000 9 H 3.622724 3.622777 1.089811 0.000000 10 H 2.978089 2.378338 1.090515 1.784035 0.000000 11 H 2.378254 2.978152 1.090516 1.784035 1.788970 12 C 3.406769 2.677428 2.469394 2.688416 2.691672 13 H 3.680946 2.438854 2.672925 3.006869 2.432105 14 H 4.215602 3.664942 2.698740 2.457299 3.047357 15 H 3.679597 3.017186 3.406307 3.685096 3.672089 16 N 2.111827 2.111827 1.506277 2.121961 2.130219 17 O 2.086515 2.086518 3.646843 4.437767 3.935909 18 H 2.171135 2.735048 4.234753 5.053080 4.613666 11 12 13 14 15 11 H 0.000000 12 C 3.415434 0.000000 13 H 3.672451 1.090472 0.000000 14 H 3.689034 1.089776 1.786982 0.000000 15 H 4.231156 1.087694 1.786699 1.792866 0.000000 16 N 2.130219 1.512357 2.128866 2.124530 2.125626 17 O 3.935859 2.782433 3.173642 3.758058 2.406484 18 H 4.304597 3.672977 4.122377 4.586391 3.274237 16 17 18 16 N 0.000000 17 O 2.325216 0.000000 18 H 2.993859 0.967520 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 -0.327139 -0.738511 1.325496 2 1 0 0.572267 -0.434395 1.856216 3 1 0 -1.219438 -0.484261 1.897133 4 1 0 -0.302854 -1.810278 1.125866 5 6 0 0.862626 -0.322382 -0.809103 6 1 0 0.845278 -1.405238 -0.987480 7 1 0 0.755700 0.212991 -1.761280 8 6 0 -1.590059 -0.442294 -0.775740 9 1 0 -2.482277 -0.213227 -0.193364 10 1 0 -1.619433 0.095307 -1.724079 11 1 0 -1.530121 -1.516598 -0.953235 12 6 0 -0.450458 1.487648 0.260861 13 1 0 -0.514043 2.003245 -0.697912 14 1 0 -1.340068 1.692705 0.855971 15 1 0 0.448960 1.790976 0.792008 16 7 0 -0.380345 -0.001429 0.005989 17 8 0 1.941972 0.101091 -0.048448 18 1 0 2.542842 -0.636718 0.126737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590390 2.7504696 2.7467673 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.3531235102 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393235284 A.U. after 12 cycles Convg = 0.7458D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34688 -14.63824 -10.47077 -10.41247 -10.40807 Alpha occ. eigenvalues -- -10.40394 -1.24244 -1.17348 -0.92339 -0.91884 Alpha occ. eigenvalues -- -0.90691 -0.79981 -0.73266 -0.70722 -0.69811 Alpha occ. eigenvalues -- -0.66609 -0.63608 -0.60253 -0.59215 -0.58418 Alpha occ. eigenvalues -- -0.57639 -0.57346 -0.57222 -0.53329 -0.48061 Alpha virt. eigenvalues -- -0.12363 -0.09894 -0.06722 -0.06519 -0.05735 Alpha virt. eigenvalues -- -0.04844 -0.02788 -0.02375 -0.01674 -0.00775 Alpha virt. eigenvalues -- 0.00030 0.00713 0.01201 0.02233 0.03871 Alpha virt. eigenvalues -- 0.04905 0.07050 0.28671 0.29755 0.30194 Alpha virt. eigenvalues -- 0.31542 0.33130 0.37416 0.41945 0.42464 Alpha virt. eigenvalues -- 0.46692 0.54265 0.55243 0.56091 0.57932 Alpha virt. eigenvalues -- 0.59753 0.62529 0.64517 0.66685 0.67029 Alpha virt. eigenvalues -- 0.68733 0.69569 0.70940 0.72185 0.73009 Alpha virt. eigenvalues -- 0.73841 0.74326 0.75354 0.77882 0.78147 Alpha virt. eigenvalues -- 0.83955 0.90416 1.01066 1.03523 1.06062 Alpha virt. eigenvalues -- 1.16828 1.26932 1.27317 1.28977 1.30677 Alpha virt. eigenvalues -- 1.34345 1.39769 1.43546 1.59065 1.60582 Alpha virt. eigenvalues -- 1.62651 1.63137 1.64342 1.65005 1.65833 Alpha virt. eigenvalues -- 1.69167 1.71064 1.72505 1.80418 1.82376 Alpha virt. eigenvalues -- 1.83333 1.84409 1.86087 1.87628 1.89254 Alpha virt. eigenvalues -- 1.90793 1.91066 1.92173 1.93126 1.93214 Alpha virt. eigenvalues -- 2.04091 2.10671 2.11606 2.16403 2.21418 Alpha virt. eigenvalues -- 2.23031 2.24660 2.28677 2.37360 2.40957 Alpha virt. eigenvalues -- 2.42924 2.43931 2.45756 2.46104 2.47440 Alpha virt. eigenvalues -- 2.49134 2.51488 2.52673 2.64389 2.67062 Alpha virt. eigenvalues -- 2.69411 2.70071 2.72828 2.74122 2.75543 Alpha virt. eigenvalues -- 2.76451 2.80648 2.98018 3.04025 3.05415 Alpha virt. eigenvalues -- 3.07198 3.20115 3.21341 3.22701 3.23518 Alpha virt. eigenvalues -- 3.24659 3.28632 3.30997 3.34472 3.82542 Alpha virt. eigenvalues -- 3.98849 4.32025 4.33615 4.34334 4.34357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944744 0.387287 0.390799 0.387215 -0.034997 -0.006632 2 H 0.387287 0.484102 -0.020820 -0.023518 -0.004762 0.000057 3 H 0.390799 -0.020820 0.498004 -0.023453 0.003946 -0.000038 4 H 0.387215 -0.023518 -0.023453 0.516452 -0.002025 0.003915 5 C -0.034997 -0.004762 0.003946 -0.002025 4.732938 0.385502 6 H -0.006632 0.000057 -0.000038 0.003915 0.385502 0.560040 7 H 0.004842 0.000271 -0.000133 -0.000049 0.398020 -0.037394 8 C -0.040953 0.003844 -0.002689 -0.003045 -0.038685 -0.000928 9 H -0.003519 -0.000021 0.002947 -0.000389 0.003162 -0.000039 10 H 0.004035 -0.000183 0.000011 0.000015 -0.002949 -0.000710 11 H -0.003294 0.000025 -0.000345 0.003250 -0.003498 0.004107 12 C -0.045653 -0.002711 -0.003374 0.003846 -0.040718 0.004591 13 H 0.003810 0.000038 0.000036 -0.000202 -0.001764 -0.000037 14 H -0.003511 -0.000433 0.003321 0.000044 0.003650 -0.000156 15 H -0.002669 0.002775 -0.000326 0.000025 -0.006011 0.000244 16 N 0.224666 -0.030822 -0.029109 -0.030393 0.188401 -0.033984 17 O -0.002655 0.014122 0.000380 -0.000623 0.261430 -0.025992 18 H 0.001127 -0.000478 -0.000003 -0.000043 -0.022550 -0.011277 7 8 9 10 11 12 1 C 0.004842 -0.040953 -0.003519 0.004035 -0.003294 -0.045653 2 H 0.000271 0.003844 -0.000021 -0.000183 0.000025 -0.002711 3 H -0.000133 -0.002689 0.002947 0.000011 -0.000345 -0.003374 4 H -0.000049 -0.003045 -0.000389 0.000015 0.003250 0.003846 5 C 0.398020 -0.038685 0.003162 -0.002949 -0.003498 -0.040718 6 H -0.037394 -0.000928 -0.000039 -0.000710 0.004107 0.004591 7 H 0.542858 -0.000020 -0.000243 0.004592 -0.000543 -0.005817 8 C -0.000020 4.921825 0.391514 0.389614 0.389155 -0.043651 9 H -0.000243 0.391514 0.496387 -0.022915 -0.022937 -0.002663 10 H 0.004592 0.389614 -0.022915 0.501326 -0.023780 -0.003304 11 H -0.000543 0.389155 -0.022937 -0.023780 0.506340 0.003938 12 C -0.005817 -0.043651 -0.002663 -0.003304 0.003938 4.938104 13 H 0.003811 -0.002723 -0.000468 0.003284 0.000020 0.388261 14 H -0.000058 -0.003430 0.003274 -0.000391 0.000020 0.390817 15 H -0.000108 0.003559 0.000013 0.000021 -0.000181 0.390381 16 N -0.050429 0.234647 -0.027723 -0.029554 -0.029390 0.234647 17 O -0.034346 0.002600 -0.000098 0.000036 0.000021 -0.005621 18 H 0.004215 -0.000128 0.000004 0.000002 -0.000014 0.000105 13 14 15 16 17 18 1 C 0.003810 -0.003511 -0.002669 0.224666 -0.002655 0.001127 2 H 0.000038 -0.000433 0.002775 -0.030822 0.014122 -0.000478 3 H 0.000036 0.003321 -0.000326 -0.029109 0.000380 -0.000003 4 H -0.000202 0.000044 0.000025 -0.030393 -0.000623 -0.000043 5 C -0.001764 0.003650 -0.006011 0.188401 0.261430 -0.022550 6 H -0.000037 -0.000156 0.000244 -0.033984 -0.025992 -0.011277 7 H 0.003811 -0.000058 -0.000108 -0.050429 -0.034346 0.004215 8 C -0.002723 -0.003430 0.003559 0.234647 0.002600 -0.000128 9 H -0.000468 0.003274 0.000013 -0.027723 -0.000098 0.000004 10 H 0.003284 -0.000391 0.000021 -0.029554 0.000036 0.000002 11 H 0.000020 0.000020 -0.000181 -0.029390 0.000021 -0.000014 12 C 0.388261 0.390817 0.390381 0.234647 -0.005621 0.000105 13 H 0.506960 -0.024195 -0.021236 -0.030338 -0.000363 -0.000004 14 H -0.024195 0.505457 -0.021966 -0.029103 0.000089 -0.000006 15 H -0.021236 -0.021966 0.467927 -0.027502 0.010227 -0.000215 16 N -0.030338 -0.029103 -0.027502 6.933974 -0.072733 0.002719 17 O -0.000363 0.000089 0.010227 -0.072733 8.059179 0.297429 18 H -0.000004 -0.000006 -0.000215 0.002719 0.297429 0.371354 Mulliken atomic charges: 1 1 C -0.204642 2 H 0.191227 3 H 0.180846 4 H 0.168977 5 C 0.180911 6 H 0.158731 7 H 0.170531 8 C -0.200506 9 H 0.183713 10 H 0.180851 11 H 0.177104 12 C -0.201179 13 H 0.175109 14 H 0.176577 15 H 0.205043 16 N -0.397974 17 O -0.503082 18 H 0.357763 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.336408 5 C 0.510173 8 C 0.341162 12 C 0.355550 16 N -0.397974 17 O -0.145319 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 599.0070 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2215 Y= -1.5467 Z= -0.2022 Tot= 1.9812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2932 YY= -30.1873 ZZ= -30.6223 XY= -4.1130 XZ= 0.3631 YZ= 0.0349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0744 YY= -0.8197 ZZ= -1.2547 XY= -4.1130 XZ= 0.3631 YZ= 0.0349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8199 YYY= 0.5875 ZZZ= 0.0181 XYY= 2.0236 XXY= -10.9208 XXZ= 1.2279 XZZ= 0.0190 YZZ= -0.6846 YYZ= 0.4451 XYZ= -0.4166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.6229 YYYY= -175.4727 ZZZZ= -179.7359 XXXY= -26.2492 XXXZ= 7.0217 YYYX= -3.6756 YYYZ= 1.8954 ZZZX= -0.1921 ZZZY= -4.7245 XXYY= -81.9374 XXZZ= -81.2423 YYZZ= -60.3939 XXYZ= 2.6631 YYXZ= 0.6841 ZZXY= -0.4895 N-N= 2.863531235102D+02 E-N=-1.234852700616D+03 KE= 2.866519716475D+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 0.001203388 0.000629254 -0.001902276 2 1 0.000782609 -0.000745409 -0.000088768 3 1 -0.000444542 -0.000057727 0.000401612 4 1 0.000476940 0.000359005 0.000523897 5 6 -0.006081104 -0.002743626 0.005810382 6 1 0.000330242 -0.001072175 -0.002226261 7 1 -0.003055995 -0.003114978 0.000359064 8 6 0.000648575 -0.001274384 0.000618422 9 1 0.000477070 0.000423501 -0.000185703 10 1 -0.000065985 0.000035918 -0.000053506 11 1 0.000081559 0.000092054 0.000074800 12 6 -0.000180108 0.000846956 0.000194446 13 1 -0.000019844 -0.000010833 -0.000070817 14 1 -0.000074548 -0.000175717 -0.000019580 15 1 -0.000245611 -0.000125881 -0.000104766 16 7 0.009679163 0.001140850 0.004596834 17 8 -0.003800588 0.006945708 -0.006521563 18 1 0.000288778 -0.001152516 -0.001406214 ------------------------------------------------------------------- Cartesian Forces: Max 0.009679163 RMS 0.002508601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016772557 RMS 0.002564401 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 0.00286 0.01868 Eigenvalues --- 0.04650 0.04725 0.04861 0.05702 0.05798 Eigenvalues --- 0.05875 0.05875 0.05884 0.05901 0.05901 Eigenvalues --- 0.06406 0.10511 0.13439 0.14300 0.14480 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22054 0.30305 0.31115 0.31115 0.31728 Eigenvalues --- 0.33950 0.33950 0.34753 0.34753 0.34758 Eigenvalues --- 0.34758 0.34835 0.34839 0.34839 0.35080 Eigenvalues --- 0.35081 0.47899 0.53887 RFO step: Lambda=-3.06368440D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04882234 RMS(Int)= 0.00127873 Iteration 2 RMS(Cart)= 0.00186912 RMS(Int)= 0.00038930 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00038930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 -0.00019 0.00000 -0.00054 -0.00054 2.05490 R2 2.05938 -0.00013 0.00000 -0.00038 -0.00038 2.05900 R3 2.06069 0.00046 0.00000 0.00131 0.00131 2.06201 R4 2.85794 -0.00159 0.00000 -0.00506 -0.00506 2.85288 R5 2.07414 -0.00211 0.00000 -0.00616 -0.00616 2.06798 R6 2.07414 -0.00206 0.00000 -0.00602 -0.00602 2.06812 R7 2.87360 0.01062 0.00000 0.03469 0.03469 2.90829 R8 2.62047 -0.00105 0.00000 -0.00217 -0.00217 2.61830 R9 2.05944 0.00007 0.00000 0.00021 0.00021 2.05966 R10 2.06078 0.00004 0.00000 0.00012 0.00012 2.06090 R11 2.06078 0.00010 0.00000 0.00027 0.00027 2.06105 R12 2.84645 0.00046 0.00000 0.00144 0.00144 2.84789 R13 2.06069 0.00005 0.00000 0.00016 0.00016 2.06085 R14 2.05938 0.00002 0.00000 0.00005 0.00005 2.05943 R15 2.05544 0.00027 0.00000 0.00078 0.00078 2.05622 R16 2.85794 -0.00057 0.00000 -0.00182 -0.00182 2.85612 R17 1.82835 -0.00133 0.00000 -0.00246 -0.00246 1.82589 A1 1.93465 -0.00059 0.00000 -0.00656 -0.00656 1.92809 A2 1.92379 0.00044 0.00000 0.00644 0.00643 1.93022 A3 1.89498 -0.00021 0.00000 -0.00090 -0.00091 1.89407 A4 1.92151 -0.00053 0.00000 -0.00398 -0.00398 1.91753 A5 1.89141 0.00066 0.00000 0.00225 0.00225 1.89366 A6 1.89660 0.00024 0.00000 0.00290 0.00290 1.89950 A7 1.91633 0.00161 0.00000 -0.00645 -0.00679 1.90954 A8 1.85712 -0.00273 0.00000 0.00917 0.00782 1.86494 A9 1.98530 -0.00324 0.00000 0.00670 0.00442 1.98972 A10 1.85712 -0.00361 0.00000 -0.01872 -0.01760 1.83951 A11 1.98530 -0.00796 0.00000 -0.06342 -0.06305 1.92225 A12 1.85225 0.01677 0.00000 0.07949 0.07888 1.93113 A13 1.91669 -0.00033 0.00000 -0.00186 -0.00186 1.91483 A14 1.91669 -0.00035 0.00000 -0.00104 -0.00104 1.91565 A15 1.89510 0.00099 0.00000 0.00674 0.00674 1.90184 A16 1.92366 -0.00003 0.00000 -0.00145 -0.00145 1.92221 A17 1.90568 -0.00028 0.00000 -0.00225 -0.00225 1.90344 A18 1.90568 0.00001 0.00000 -0.00002 -0.00002 1.90566 A19 1.92151 -0.00004 0.00000 0.00038 0.00038 1.92189 A20 1.92379 -0.00006 0.00000 -0.00096 -0.00096 1.92283 A21 1.89660 0.00001 0.00000 0.00003 0.00003 1.89663 A22 1.93465 -0.00009 0.00000 -0.00052 -0.00052 1.93414 A23 1.89140 0.00022 0.00000 0.00166 0.00166 1.89306 A24 1.89499 -0.00004 0.00000 -0.00056 -0.00056 1.89443 A25 1.91351 0.00115 0.00000 0.01344 0.01343 1.92694 A26 1.91602 -0.00078 0.00000 -0.00354 -0.00360 1.91242 A27 1.91183 0.00005 0.00000 -0.00191 -0.00189 1.90994 A28 1.89284 0.00039 0.00000 0.00491 0.00488 1.89772 A29 1.91351 -0.00108 0.00000 -0.00912 -0.00910 1.90440 A30 1.91602 0.00027 0.00000 -0.00371 -0.00372 1.91231 A31 1.92819 0.00194 0.00000 0.01190 0.01190 1.94009 D1 1.02638 -0.00002 0.00000 0.01442 0.01443 1.04081 D2 3.10404 0.00068 0.00000 0.02647 0.02646 3.13050 D3 -1.07405 0.00056 0.00000 0.01848 0.01848 -1.05557 D4 3.12909 -0.00046 0.00000 0.00731 0.00731 3.13640 D5 -1.07644 0.00024 0.00000 0.01936 0.01935 -1.05709 D6 1.02866 0.00012 0.00000 0.01137 0.01137 1.04002 D7 -1.06627 -0.00057 0.00000 0.00550 0.00550 -1.06076 D8 1.01139 0.00013 0.00000 0.01755 0.01754 1.02892 D9 3.11648 0.00001 0.00000 0.00956 0.00956 3.12604 D10 1.07051 0.00137 0.00000 -0.00897 -0.00841 1.06210 D11 -1.02137 0.00140 0.00000 -0.01556 -0.01507 -1.03644 D12 -3.11326 0.00147 0.00000 -0.00863 -0.00812 -3.12138 D13 3.11338 0.00017 0.00000 -0.02097 -0.02092 3.09246 D14 1.02149 0.00021 0.00000 -0.02756 -0.02758 0.99392 D15 -1.07039 0.00028 0.00000 -0.02064 -0.02063 -1.09102 D16 -1.04965 -0.00221 0.00000 -0.06305 -0.06353 -1.11318 D17 -3.14153 -0.00218 0.00000 -0.06963 -0.07019 3.07147 D18 1.04977 -0.00211 0.00000 -0.06271 -0.06325 0.98653 D19 0.09021 -0.00398 0.00000 -0.02283 -0.02282 0.06739 D20 -2.12142 0.00358 0.00000 0.03596 0.03480 -2.08662 D21 2.12599 0.00162 0.00000 0.04266 0.04380 2.16979 D22 1.05126 -0.00037 0.00000 0.00250 0.00251 1.05377 D23 3.14157 0.00080 0.00000 0.01971 0.01971 -3.12190 D24 -1.05130 -0.00011 0.00000 0.00941 0.00940 -1.04190 D25 3.14071 -0.00035 0.00000 0.00292 0.00294 -3.13954 D26 -1.05216 0.00082 0.00000 0.02014 0.02013 -1.03203 D27 1.03815 -0.00009 0.00000 0.00984 0.00982 1.04797 D28 -1.03819 -0.00054 0.00000 -0.00023 -0.00022 -1.03841 D29 1.05212 0.00063 0.00000 0.01698 0.01698 1.06910 D30 -3.14075 -0.00028 0.00000 0.00668 0.00667 -3.13408 D31 -3.11654 0.00049 0.00000 0.01232 0.01233 -3.10421 D32 1.06621 -0.00028 0.00000 0.00264 0.00265 1.06885 D33 -1.01145 -0.00027 0.00000 0.00444 0.00442 -1.00702 D34 -1.02872 0.00058 0.00000 0.01376 0.01377 -1.01495 D35 -3.12915 -0.00019 0.00000 0.00408 0.00408 -3.12507 D36 1.07638 -0.00018 0.00000 0.00588 0.00586 1.08224 D37 1.07399 0.00058 0.00000 0.01378 0.01379 1.08778 D38 -1.02644 -0.00019 0.00000 0.00410 0.00411 -1.02234 D39 -3.10410 -0.00018 0.00000 0.00590 0.00588 -3.09821 Item Value Threshold Converged? Maximum Force 0.016773 0.000450 NO RMS Force 0.002564 0.000300 NO Maximum Displacement 0.267423 0.001800 NO RMS Displacement 0.048596 0.001200 NO Predicted change in Energy=-1.605000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109796 -0.213924 2.149289 2 1 0 -0.972508 -0.875351 2.122892 3 1 0 0.736995 -0.710775 2.621789 4 1 0 -0.347373 0.705482 2.686778 5 6 0 -0.900689 0.834733 0.017945 6 1 0 -1.111273 1.750955 0.578076 7 1 0 -0.522617 1.094689 -0.975637 8 6 0 1.456151 1.065351 0.740040 9 1 0 2.294146 0.566055 1.226249 10 1 0 1.722167 1.313660 -0.288038 11 1 0 1.197066 1.970884 1.289969 12 6 0 0.623647 -1.127685 -0.020666 13 1 0 0.932672 -0.857925 -1.031132 14 1 0 1.441877 -1.622730 0.501925 15 1 0 -0.256051 -1.767130 -0.055484 16 7 0 0.270380 0.135284 0.730613 17 8 0 -1.985581 -0.019909 -0.093080 18 1 0 -2.778014 0.369642 0.299190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087408 0.000000 3 H 1.089574 1.788403 0.000000 4 H 1.091167 1.791033 1.784898 0.000000 5 C 2.503562 2.712996 3.442471 2.728651 0.000000 6 H 2.707843 3.050114 3.694993 2.474506 1.094329 7 H 3.412924 3.699235 4.217558 3.687205 1.094404 8 C 2.464694 3.402497 2.685663 2.678058 2.475743 9 H 2.690597 3.681393 2.450010 3.021624 3.426246 10 H 3.410303 4.226775 3.679129 3.674562 2.683723 11 H 2.686952 3.674489 3.029308 2.436721 2.703602 12 C 2.466092 2.684441 2.677542 3.410812 2.485191 13 H 3.408307 3.684818 3.661117 4.231503 2.706819 14 H 2.665752 3.002560 2.412954 3.659996 3.429428 15 H 2.700901 2.460468 3.044638 3.693529 2.681537 16 N 1.509677 2.122403 2.123698 2.129161 1.539002 17 O 2.929920 2.582369 3.906434 3.307194 1.385542 18 H 3.298909 2.852323 4.349374 3.423651 1.954420 6 7 8 9 10 6 H 0.000000 7 H 1.786400 0.000000 8 C 2.662320 2.619147 0.000000 9 H 3.663467 3.614126 1.089923 0.000000 10 H 2.994955 2.357922 1.090580 1.783014 0.000000 11 H 2.425611 2.976239 1.090660 1.783589 1.788233 12 C 3.413944 2.676721 2.465997 2.685911 2.690428 13 H 3.684226 2.435908 2.666471 2.996180 2.427195 14 H 4.231563 3.664259 2.698644 2.458005 3.053685 15 H 3.675558 3.017904 3.404033 3.686475 3.668609 16 N 2.131343 2.112011 1.507039 2.127639 2.129297 17 O 2.085863 2.039974 3.703700 4.516641 3.945099 18 H 2.182621 2.690296 4.313527 5.159925 4.635476 11 12 13 14 15 11 H 0.000000 12 C 3.412874 0.000000 13 H 3.668730 1.090554 0.000000 14 H 3.687142 1.089803 1.787311 0.000000 15 H 4.230195 1.088104 1.786506 1.792907 0.000000 16 N 2.130975 1.511393 2.128107 2.124928 2.124678 17 O 4.000665 2.835574 3.177800 3.830214 2.458753 18 H 4.398510 3.730361 4.128665 4.670988 3.324437 16 17 18 16 N 0.000000 17 O 2.406639 0.000000 18 H 3.087678 0.966218 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 -0.460320 -1.327604 -0.729966 2 1 0 0.394627 -1.928808 -0.429843 3 1 0 -1.390568 -1.825558 -0.458207 4 1 0 -0.439914 -1.140988 -1.804863 5 6 0 0.909219 0.733803 -0.352093 6 1 0 0.897091 0.907649 -1.432458 7 1 0 0.848041 1.692983 0.171310 8 6 0 -1.562779 0.854238 -0.415532 9 1 0 -2.488831 0.343088 -0.152692 10 1 0 -1.506345 1.807351 0.111494 11 1 0 -1.525235 1.018296 -1.493128 12 6 0 -0.444721 -0.246959 1.486691 13 1 0 -0.435493 0.716778 1.997018 14 1 0 -1.363482 -0.785186 1.718772 15 1 0 0.428058 -0.830854 1.771811 16 7 0 -0.395152 -0.005303 -0.004434 17 8 0 2.009474 0.017824 0.091235 18 1 0 2.623925 -0.161086 -0.632656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5627923 2.6617171 2.6564367 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.4438594491 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393825283 A.U. after 13 cycles Convg = 0.7971D-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 -0.000338758 0.001271377 -0.001918629 2 1 -0.000974342 -0.000403493 -0.000026264 3 1 -0.000208224 -0.000393444 0.000334613 4 1 -0.000080066 -0.000249084 0.000043370 5 6 -0.004981074 0.002258844 -0.004849920 6 1 0.000863311 -0.000675225 0.001157761 7 1 0.002085065 -0.000260136 0.000165154 8 6 -0.001594451 0.001155953 -0.001168715 9 1 -0.000385501 -0.000496784 0.000036700 10 1 0.000038056 0.000136708 0.000051249 11 1 -0.000006635 0.000086496 0.000018594 12 6 -0.000700087 0.000529985 -0.000116418 13 1 -0.000083157 -0.000149977 -0.000006299 14 1 -0.000054250 -0.000159763 -0.000043902 15 1 -0.000251685 -0.000170985 -0.000235299 16 7 0.000240434 -0.002161443 0.002435535 17 8 0.005789307 0.000227912 0.002357387 18 1 0.000642056 -0.000546943 0.001765082 ------------------------------------------------------------------- Cartesian Forces: Max 0.005789307 RMS 0.001537209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009603475 RMS 0.001511813 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= -5.90D-04 DEPred=-1.61D-03 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.88D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00238 0.00286 0.01906 Eigenvalues --- 0.04601 0.04734 0.04870 0.05610 0.05811 Eigenvalues --- 0.05845 0.05867 0.05878 0.05892 0.05893 Eigenvalues --- 0.06405 0.11677 0.13748 0.14315 0.14513 Eigenvalues --- 0.15917 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16055 Eigenvalues --- 0.27768 0.30483 0.31114 0.31535 0.32525 Eigenvalues --- 0.33870 0.34001 0.34753 0.34753 0.34758 Eigenvalues --- 0.34761 0.34835 0.34839 0.34841 0.35079 Eigenvalues --- 0.35275 0.49137 0.53868 RFO step: Lambda=-3.25494342D-04 EMin= 2.29750100D-03 Quartic linear search produced a step of -0.38487. Iteration 1 RMS(Cart)= 0.04417405 RMS(Int)= 0.00104277 Iteration 2 RMS(Cart)= 0.00153806 RMS(Int)= 0.00011305 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00011304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 0.00102 0.00021 0.00153 0.00174 2.05665 R2 2.05900 0.00016 0.00015 0.00010 0.00025 2.05925 R3 2.06201 -0.00017 -0.00051 0.00032 -0.00018 2.06182 R4 2.85288 -0.00112 0.00195 -0.00459 -0.00265 2.85023 R5 2.06798 -0.00014 0.00237 -0.00316 -0.00079 2.06720 R6 2.06812 0.00051 0.00232 -0.00190 0.00042 2.06854 R7 2.90829 -0.00317 -0.01335 0.00983 -0.00352 2.90477 R8 2.61830 -0.00517 0.00084 -0.00768 -0.00684 2.61146 R9 2.05966 -0.00005 -0.00008 0.00000 -0.00008 2.05958 R10 2.06090 -0.00001 -0.00005 0.00004 0.00000 2.06089 R11 2.06105 0.00008 -0.00010 0.00028 0.00017 2.06122 R12 2.84789 -0.00099 -0.00055 -0.00126 -0.00181 2.84608 R13 2.06085 -0.00006 -0.00006 -0.00003 -0.00009 2.06076 R14 2.05943 0.00002 -0.00002 0.00005 0.00003 2.05946 R15 2.05622 0.00031 -0.00030 0.00091 0.00061 2.05683 R16 2.85612 -0.00010 0.00070 -0.00105 -0.00035 2.85577 R17 1.82589 -0.00004 0.00095 -0.00121 -0.00026 1.82563 A1 1.92809 -0.00023 0.00252 -0.00372 -0.00119 1.92690 A2 1.93022 -0.00019 -0.00247 0.00087 -0.00160 1.92862 A3 1.89407 -0.00022 0.00035 -0.00184 -0.00149 1.89258 A4 1.91753 -0.00020 0.00153 -0.00141 0.00012 1.91764 A5 1.89366 0.00068 -0.00087 0.00432 0.00345 1.89711 A6 1.89950 0.00018 -0.00111 0.00195 0.00083 1.90033 A7 1.90954 0.00008 0.00261 0.00647 0.00915 1.91869 A8 1.86494 0.00061 -0.00301 -0.00476 -0.00734 1.85759 A9 1.98972 0.00321 -0.00170 0.00530 0.00421 1.99393 A10 1.83951 0.00126 0.00677 -0.00599 0.00044 1.83995 A11 1.92225 0.00419 0.02427 -0.00867 0.01541 1.93766 A12 1.93113 -0.00960 -0.03036 0.00699 -0.02323 1.90790 A13 1.91483 0.00027 0.00072 -0.00006 0.00065 1.91549 A14 1.91565 0.00033 0.00040 0.00028 0.00069 1.91634 A15 1.90184 -0.00099 -0.00259 -0.00110 -0.00370 1.89814 A16 1.92221 -0.00011 0.00056 -0.00033 0.00023 1.92244 A17 1.90344 0.00033 0.00086 0.00051 0.00137 1.90481 A18 1.90566 0.00015 0.00001 0.00070 0.00071 1.90637 A19 1.92189 -0.00009 -0.00015 0.00016 0.00002 1.92190 A20 1.92283 -0.00020 0.00037 -0.00173 -0.00136 1.92147 A21 1.89663 0.00014 -0.00001 0.00047 0.00046 1.89710 A22 1.93414 -0.00010 0.00020 -0.00047 -0.00027 1.93387 A23 1.89306 0.00020 -0.00064 0.00176 0.00112 1.89418 A24 1.89443 0.00008 0.00021 -0.00013 0.00008 1.89451 A25 1.92694 -0.00095 -0.00517 -0.00388 -0.00905 1.91790 A26 1.91242 0.00095 0.00139 0.00647 0.00785 1.92027 A27 1.90994 0.00001 0.00073 0.00075 0.00138 1.91133 A28 1.89772 -0.00033 -0.00188 -0.00080 -0.00263 1.89509 A29 1.90440 0.00002 0.00350 -0.00810 -0.00461 1.89980 A30 1.91231 0.00031 0.00143 0.00558 0.00698 1.91928 A31 1.94009 -0.00057 -0.00458 0.00325 -0.00132 1.93877 D1 1.04081 -0.00025 -0.00555 -0.04113 -0.04667 0.99414 D2 3.13050 -0.00065 -0.01018 -0.04044 -0.05063 3.07987 D3 -1.05557 0.00032 -0.00711 -0.02916 -0.03628 -1.09184 D4 3.13640 -0.00025 -0.00281 -0.04417 -0.04698 3.08943 D5 -1.05709 -0.00065 -0.00745 -0.04348 -0.05094 -1.10803 D6 1.04002 0.00032 -0.00438 -0.03220 -0.03658 1.00344 D7 -1.06076 0.00001 -0.00212 -0.04223 -0.04434 -1.10510 D8 1.02892 -0.00039 -0.00675 -0.04154 -0.04830 0.98062 D9 3.12604 0.00058 -0.00368 -0.03027 -0.03394 3.09210 D10 1.06210 -0.00041 0.00324 0.07023 0.07332 1.13542 D11 -1.03644 -0.00079 0.00580 0.06514 0.07082 -0.96562 D12 -3.12138 -0.00098 0.00313 0.06362 0.06662 -3.05476 D13 3.09246 0.00056 0.00805 0.07259 0.08060 -3.11013 D14 0.99392 0.00017 0.01061 0.06751 0.07810 1.07202 D15 -1.09102 -0.00001 0.00794 0.06598 0.07390 -1.01712 D16 -1.11318 0.00125 0.02445 0.06244 0.08703 -1.02615 D17 3.07147 0.00086 0.02701 0.05735 0.08453 -3.12719 D18 0.98653 0.00068 0.02434 0.05583 0.08034 1.06686 D19 0.06739 0.00216 0.00878 -0.02908 -0.02021 0.04718 D20 -2.08662 -0.00354 -0.01339 -0.03478 -0.04788 -2.13450 D21 2.16979 -0.00190 -0.01686 -0.02640 -0.04364 2.12615 D22 1.05377 0.00053 -0.00097 0.00067 -0.00029 1.05349 D23 -3.12190 -0.00026 -0.00759 -0.00064 -0.00823 -3.13013 D24 -1.04190 -0.00026 -0.00362 -0.00768 -0.01131 -1.05321 D25 -3.13954 0.00047 -0.00113 0.00024 -0.00088 -3.14042 D26 -1.03203 -0.00032 -0.00775 -0.00107 -0.00882 -1.04085 D27 1.04797 -0.00031 -0.00378 -0.00811 -0.01190 1.03607 D28 -1.03841 0.00063 0.00008 0.00057 0.00066 -1.03774 D29 1.06910 -0.00016 -0.00653 -0.00074 -0.00728 1.06182 D30 -3.13408 -0.00016 -0.00257 -0.00778 -0.01035 3.13875 D31 -3.10421 -0.00086 -0.00475 -0.00461 -0.00936 -3.11357 D32 1.06885 0.00029 -0.00102 0.00471 0.00368 1.07254 D33 -1.00702 0.00050 -0.00170 0.00722 0.00552 -1.00150 D34 -1.01495 -0.00078 -0.00530 -0.00312 -0.00842 -1.02337 D35 -3.12507 0.00037 -0.00157 0.00620 0.00462 -3.12045 D36 1.08224 0.00058 -0.00226 0.00871 0.00646 1.08870 D37 1.08778 -0.00074 -0.00531 -0.00272 -0.00804 1.07975 D38 -1.02234 0.00041 -0.00158 0.00659 0.00501 -1.01733 D39 -3.09821 0.00062 -0.00226 0.00910 0.00685 -3.09137 Item Value Threshold Converged? Maximum Force 0.009603 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.215864 0.001800 NO RMS Displacement 0.044286 0.001200 NO Predicted change in Energy=-3.475128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131236 -0.220705 2.131437 2 1 0 -1.017746 -0.850343 2.085406 3 1 0 0.690324 -0.755570 2.607271 4 1 0 -0.343121 0.697991 2.680558 5 6 0 -0.893135 0.825814 0.000864 6 1 0 -1.064197 1.771525 0.523372 7 1 0 -0.533374 1.020223 -1.014506 8 6 0 1.448938 1.077988 0.747522 9 1 0 2.282653 0.586566 1.248787 10 1 0 1.729401 1.326368 -0.276689 11 1 0 1.172184 1.982256 1.291070 12 6 0 0.639087 -1.123274 -0.030311 13 1 0 0.957544 -0.848490 -1.036434 14 1 0 1.452791 -1.619866 0.497885 15 1 0 -0.239004 -1.764634 -0.078138 16 7 0 0.274801 0.135075 0.723086 17 8 0 -1.985839 -0.020054 -0.013883 18 1 0 -2.748872 0.390437 0.413421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088330 0.000000 3 H 1.089706 1.788527 0.000000 4 H 1.091069 1.790716 1.784999 0.000000 5 C 2.492997 2.677749 3.435328 2.738542 0.000000 6 H 2.724935 3.052261 3.715803 2.515129 1.093913 7 H 3.405669 3.652819 4.215229 3.713964 1.094624 8 C 2.469570 3.404838 2.719577 2.663175 2.471112 9 H 2.693997 3.695575 2.486427 2.992837 3.420553 10 H 3.413866 4.226628 3.705588 3.665449 2.684267 11 H 2.694097 3.667476 3.075755 2.424079 2.695836 12 C 2.466006 2.701083 2.663583 3.410359 2.479439 13 H 3.408073 3.694274 3.654672 4.230763 2.702646 14 H 2.671196 3.035777 2.403721 3.655383 3.425164 15 H 2.697694 2.474528 3.015507 3.699428 2.672929 16 N 1.508277 2.120765 2.125103 2.128473 1.537140 17 O 2.842923 2.456338 3.817497 3.236375 1.381923 18 H 3.190156 2.707742 4.237261 3.319960 1.950260 6 7 8 9 10 6 H 0.000000 7 H 1.792010 0.000000 8 C 2.616694 2.652855 0.000000 9 H 3.623777 3.638759 1.089882 0.000000 10 H 2.939806 2.399636 1.090578 1.783388 0.000000 11 H 2.373851 3.024916 1.090751 1.784063 1.788449 12 C 3.404057 2.633987 2.471120 2.694616 2.692626 13 H 3.658540 2.390692 2.671195 3.006249 2.429606 14 H 4.223436 3.633490 2.709382 2.474039 3.058885 15 H 3.680650 2.952774 3.407545 3.694269 3.669924 16 N 2.123857 2.110891 1.506081 2.124070 2.129458 17 O 2.085143 2.047700 3.685529 4.492476 3.960420 18 H 2.181197 2.709988 4.266844 5.104169 4.626786 11 12 13 14 15 11 H 0.000000 12 C 3.416805 0.000000 13 H 3.671031 1.090506 0.000000 14 H 3.699076 1.089820 1.787295 0.000000 15 H 4.231473 1.088428 1.785883 1.793022 0.000000 16 N 2.130722 1.511209 2.128250 2.125605 2.124818 17 O 3.960461 2.847385 3.224193 3.826941 2.469640 18 H 4.321902 3.737176 4.168277 4.658586 3.344458 16 17 18 16 N 0.000000 17 O 2.382788 0.000000 18 H 3.050197 0.966080 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 -0.371818 0.629470 -1.379797 2 1 0 0.522001 0.288534 -1.898750 3 1 0 -1.266116 0.320223 -1.920219 4 1 0 -0.360425 1.715145 -1.272040 5 6 0 0.891966 0.361231 0.752322 6 1 0 0.870116 1.444257 0.904715 7 1 0 0.813670 -0.152817 1.715558 8 6 0 -1.574014 0.518850 0.774562 9 1 0 -2.488939 0.256114 0.243786 10 1 0 -1.576201 0.058171 1.763061 11 1 0 -1.498088 1.603143 0.865561 12 6 0 -0.481521 -1.499833 -0.140759 13 1 0 -0.526376 -1.936938 0.857305 14 1 0 -1.384307 -1.746815 -0.699047 15 1 0 0.405240 -1.852741 -0.664004 16 7 0 -0.395077 0.003045 -0.007955 17 8 0 1.985488 -0.089270 0.037500 18 1 0 2.583381 0.638264 -0.178207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602035 2.6929794 2.6890570 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1685905077 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394213012 A.U. after 13 cycles Convg = 0.7542D-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 -0.000005210 0.000543520 -0.000558920 2 1 0.000194408 -0.000151121 -0.000023565 3 1 0.000091117 0.000070599 0.000121477 4 1 -0.000073736 -0.000004222 -0.000055277 5 6 -0.003009757 0.000470539 -0.001068063 6 1 -0.000110464 -0.000026812 0.000213903 7 1 0.000497474 -0.000051932 0.000123879 8 6 -0.000545372 -0.000435841 -0.000351121 9 1 0.000091390 -0.000107804 -0.000069175 10 1 -0.000082472 0.000083428 -0.000068062 11 1 0.000020517 -0.000106741 0.000040847 12 6 -0.000112797 0.000525211 0.000248910 13 1 0.000144490 -0.000118071 0.000013223 14 1 -0.000063923 -0.000274756 -0.000109282 15 1 -0.000272557 -0.000093712 0.000096358 16 7 0.001303576 -0.000905761 0.001772495 17 8 0.001773574 0.001101385 -0.001363194 18 1 0.000159742 -0.000517911 0.001035568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009757 RMS 0.000692978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001882118 RMS 0.000375547 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.88D-04 DEPred=-3.48D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D-01 8.4087D-01 Trust test= 1.12D+00 RLast= 2.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00285 0.00405 0.01461 Eigenvalues --- 0.04544 0.04713 0.04899 0.05695 0.05804 Eigenvalues --- 0.05862 0.05866 0.05869 0.05882 0.05895 Eigenvalues --- 0.06389 0.11055 0.13615 0.14330 0.14498 Eigenvalues --- 0.15826 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16137 Eigenvalues --- 0.25716 0.30187 0.31113 0.31620 0.32057 Eigenvalues --- 0.33917 0.33997 0.34753 0.34757 0.34758 Eigenvalues --- 0.34760 0.34836 0.34838 0.34839 0.35066 Eigenvalues --- 0.35280 0.46505 0.53884 RFO step: Lambda=-3.57645664D-04 EMin= 2.26805270D-03 Quartic linear search produced a step of -0.11156. Iteration 1 RMS(Cart)= 0.03494703 RMS(Int)= 0.00096154 Iteration 2 RMS(Cart)= 0.00103571 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 -0.00007 -0.00019 0.00090 0.00071 2.05735 R2 2.05925 0.00009 -0.00003 0.00032 0.00030 2.05954 R3 2.06182 -0.00001 0.00002 -0.00001 0.00001 2.06184 R4 2.85023 -0.00065 0.00030 -0.00400 -0.00371 2.84652 R5 2.06720 0.00010 0.00009 -0.00097 -0.00088 2.06632 R6 2.06854 0.00004 -0.00005 -0.00031 -0.00035 2.06818 R7 2.90477 0.00146 0.00039 0.00560 0.00599 2.91077 R8 2.61146 -0.00188 0.00076 -0.00793 -0.00716 2.60429 R9 2.05958 0.00009 0.00001 0.00018 0.00019 2.05977 R10 2.06089 0.00006 0.00000 0.00016 0.00016 2.06106 R11 2.06122 -0.00007 -0.00002 -0.00004 -0.00005 2.06117 R12 2.84608 -0.00076 0.00020 -0.00301 -0.00280 2.84328 R13 2.06076 0.00000 0.00001 -0.00005 -0.00004 2.06072 R14 2.05946 0.00003 0.00000 0.00009 0.00008 2.05955 R15 2.05683 0.00027 -0.00007 0.00112 0.00106 2.05789 R16 2.85577 -0.00023 0.00004 -0.00104 -0.00100 2.85477 R17 1.82563 0.00011 0.00003 -0.00027 -0.00024 1.82539 A1 1.92690 -0.00004 0.00013 -0.00196 -0.00182 1.92508 A2 1.92862 0.00006 0.00018 0.00033 0.00051 1.92913 A3 1.89258 -0.00002 0.00017 -0.00114 -0.00097 1.89161 A4 1.91764 -0.00002 -0.00001 -0.00060 -0.00062 1.91703 A5 1.89711 0.00007 -0.00038 0.00269 0.00230 1.89941 A6 1.90033 -0.00004 -0.00009 0.00076 0.00067 1.90100 A7 1.91869 0.00005 -0.00102 0.00701 0.00598 1.92467 A8 1.85759 0.00002 0.00082 -0.00460 -0.00376 1.85383 A9 1.99393 0.00065 -0.00047 0.00693 0.00646 2.00039 A10 1.83995 0.00016 -0.00005 -0.00237 -0.00244 1.83752 A11 1.93766 0.00031 -0.00172 0.00301 0.00126 1.93892 A12 1.90790 -0.00125 0.00259 -0.01136 -0.00877 1.89912 A13 1.91549 0.00003 -0.00007 0.00031 0.00024 1.91572 A14 1.91634 0.00004 -0.00008 0.00068 0.00061 1.91694 A15 1.89814 -0.00002 0.00041 -0.00168 -0.00126 1.89688 A16 1.92244 0.00002 -0.00003 0.00000 -0.00002 1.92241 A17 1.90481 -0.00005 -0.00015 0.00030 0.00014 1.90495 A18 1.90637 -0.00002 -0.00008 0.00036 0.00028 1.90666 A19 1.92190 -0.00021 0.00000 -0.00047 -0.00048 1.92143 A20 1.92147 0.00005 0.00015 -0.00075 -0.00060 1.92087 A21 1.89710 0.00020 -0.00005 0.00162 0.00156 1.89866 A22 1.93387 -0.00012 0.00003 -0.00143 -0.00140 1.93247 A23 1.89418 0.00040 -0.00013 0.00299 0.00286 1.89704 A24 1.89451 -0.00030 -0.00001 -0.00185 -0.00186 1.89265 A25 1.91790 0.00004 0.00101 -0.00432 -0.00332 1.91458 A26 1.92027 0.00005 -0.00088 0.00577 0.00489 1.92516 A27 1.91133 -0.00003 -0.00015 0.00077 0.00060 1.91193 A28 1.89509 -0.00007 0.00029 -0.00180 -0.00150 1.89359 A29 1.89980 -0.00008 0.00051 -0.00536 -0.00485 1.89495 A30 1.91928 0.00009 -0.00078 0.00479 0.00400 1.92329 A31 1.93877 0.00027 0.00015 0.00191 0.00206 1.94083 D1 0.99414 0.00010 0.00521 0.00603 0.01124 1.00538 D2 3.07987 0.00007 0.00565 0.00471 0.01036 3.09022 D3 -1.09184 0.00019 0.00405 0.01478 0.01883 -1.07302 D4 3.08943 0.00007 0.00524 0.00457 0.00981 3.09924 D5 -1.10803 0.00005 0.00568 0.00325 0.00893 -1.09910 D6 1.00344 0.00017 0.00408 0.01332 0.01740 1.02084 D7 -1.10510 0.00006 0.00495 0.00586 0.01081 -1.09430 D8 0.98062 0.00003 0.00539 0.00454 0.00993 0.99055 D9 3.09210 0.00015 0.00379 0.01461 0.01840 3.11049 D10 1.13542 -0.00031 -0.00818 -0.06057 -0.06875 1.06667 D11 -0.96562 -0.00035 -0.00790 -0.06391 -0.07180 -1.03743 D12 -3.05476 -0.00037 -0.00743 -0.06551 -0.07295 -3.12770 D13 -3.11013 -0.00017 -0.00899 -0.05580 -0.06480 3.10826 D14 1.07202 -0.00022 -0.00871 -0.05914 -0.06786 1.00416 D15 -1.01712 -0.00023 -0.00824 -0.06075 -0.06900 -1.08612 D16 -1.02615 -0.00037 -0.00971 -0.05941 -0.06912 -1.09527 D17 -3.12719 -0.00041 -0.00943 -0.06275 -0.07218 3.08382 D18 1.06686 -0.00042 -0.00896 -0.06436 -0.07332 0.99354 D19 0.04718 -0.00023 0.00225 -0.04096 -0.03869 0.00850 D20 -2.13450 -0.00106 0.00534 -0.05832 -0.05298 -2.18748 D21 2.12615 -0.00068 0.00487 -0.05039 -0.04554 2.08061 D22 1.05349 0.00009 0.00003 0.02110 0.02114 1.07462 D23 -3.13013 0.00012 0.00092 0.01818 0.01909 -3.11104 D24 -1.05321 0.00003 0.00126 0.01339 0.01464 -1.03856 D25 -3.14042 0.00008 0.00010 0.02065 0.02076 -3.11966 D26 -1.04085 0.00012 0.00098 0.01773 0.01871 -1.02214 D27 1.03607 0.00002 0.00133 0.01294 0.01426 1.05034 D28 -1.03774 0.00006 -0.00007 0.02106 0.02099 -1.01676 D29 1.06182 0.00010 0.00081 0.01813 0.01895 1.08077 D30 3.13875 0.00001 0.00116 0.01334 0.01450 -3.12994 D31 -3.11357 -0.00003 0.00104 0.01009 0.01114 -3.10243 D32 1.07254 -0.00001 -0.00041 0.01816 0.01775 1.09028 D33 -1.00150 0.00007 -0.00062 0.02075 0.02014 -0.98136 D34 -1.02337 0.00007 0.00094 0.01220 0.01314 -1.01023 D35 -3.12045 0.00009 -0.00052 0.02027 0.01975 -3.10070 D36 1.08870 0.00017 -0.00072 0.02286 0.02214 1.11085 D37 1.07975 -0.00003 0.00090 0.01114 0.01204 1.09178 D38 -1.01733 -0.00001 -0.00056 0.01921 0.01865 -0.99869 D39 -3.09137 0.00008 -0.00076 0.02180 0.02104 -3.07033 Item Value Threshold Converged? Maximum Force 0.001882 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.158536 0.001800 NO RMS Displacement 0.035169 0.001200 NO Predicted change in Energy=-2.034372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128493 -0.204808 2.136333 2 1 0 -1.013501 -0.837414 2.093363 3 1 0 0.692375 -0.735263 2.618612 4 1 0 -0.343115 0.717128 2.678939 5 6 0 -0.891973 0.838227 0.006830 6 1 0 -1.097955 1.751343 0.572001 7 1 0 -0.510562 1.086204 -0.988571 8 6 0 1.456648 1.074928 0.738030 9 1 0 2.295536 0.572623 1.219710 10 1 0 1.720067 1.330128 -0.289118 11 1 0 1.196300 1.976398 1.294128 12 6 0 0.620145 -1.123789 -0.024393 13 1 0 0.950014 -0.856629 -1.028870 14 1 0 1.419254 -1.640289 0.507074 15 1 0 -0.272160 -1.745782 -0.077386 16 7 0 0.277174 0.140828 0.727448 17 8 0 -1.951829 -0.039070 -0.072549 18 1 0 -2.726725 0.306543 0.389135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088704 0.000000 3 H 1.089863 1.787829 0.000000 4 H 1.091077 1.791345 1.784746 0.000000 5 C 2.491106 2.678836 3.436195 2.730581 0.000000 6 H 2.685799 3.003887 3.684713 2.465475 1.093448 7 H 3.402604 3.667639 4.216227 3.689835 1.094436 8 C 2.470961 3.405234 2.719834 2.671010 2.471174 9 H 2.705644 3.701513 2.497522 3.018726 3.420795 10 H 3.414090 4.224553 3.711723 3.666312 2.674379 11 H 2.687386 3.665997 3.059625 2.423481 2.704340 12 C 2.464493 2.689926 2.672386 3.409523 2.477294 13 H 3.406840 3.688373 3.658583 4.230453 2.708898 14 H 2.666574 3.013174 2.409568 3.657917 3.425647 15 H 2.701074 2.467159 3.036426 3.697065 2.658639 16 N 1.506316 2.118614 2.125189 2.127250 1.540312 17 O 2.869005 2.491785 3.836516 3.275742 1.378131 18 H 3.172537 2.673606 4.212621 3.330673 1.948116 6 7 8 9 10 6 H 0.000000 7 H 1.795223 0.000000 8 C 2.647848 2.617477 0.000000 9 H 3.650299 3.607555 1.089981 0.000000 10 H 2.976608 2.350412 1.090664 1.783687 0.000000 11 H 2.415724 2.986057 1.090722 1.784500 1.788481 12 C 3.402049 2.663120 2.472930 2.689338 2.702150 13 H 3.682184 2.430947 2.666369 2.984846 2.433541 14 H 4.224184 3.659906 2.725279 2.484492 3.089949 15 H 3.651510 2.984499 3.407358 3.694661 3.670834 16 N 2.123417 2.111631 1.504597 2.121922 2.128328 17 O 2.085696 2.045138 3.676377 4.481541 3.924847 18 H 2.184898 2.723476 4.267640 5.097426 4.613210 11 12 13 14 15 11 H 0.000000 12 C 3.417838 0.000000 13 H 3.671923 1.090487 0.000000 14 H 3.708044 1.089865 1.787018 0.000000 15 H 4.229900 1.088987 1.785951 1.792654 0.000000 16 N 2.129609 1.510679 2.128917 2.127273 2.123399 17 O 3.980030 2.791771 3.162854 3.776781 2.394614 18 H 4.358618 3.663113 4.108785 4.581835 3.233352 16 17 18 16 N 0.000000 17 O 2.375040 0.000000 18 H 3.027429 0.965952 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 -0.406586 1.513942 -0.081833 2 1 0 0.489537 1.835580 -0.609839 3 1 0 -1.298248 1.831919 -0.621860 4 1 0 -0.421531 1.921585 0.930121 5 6 0 0.886726 -0.464559 0.704605 6 1 0 0.857411 -0.036503 1.710358 7 1 0 0.802969 -1.554676 0.753794 8 6 0 -1.583142 -0.479142 0.783604 9 1 0 -2.493581 -0.171825 0.269099 10 1 0 -1.545506 -1.567232 0.848351 11 1 0 -1.557224 -0.042245 1.782666 12 6 0 -0.420485 -0.570212 -1.397065 13 1 0 -0.453651 -1.657783 -1.324613 14 1 0 -1.306896 -0.202219 -1.913458 15 1 0 0.484893 -0.257860 -1.915350 16 7 0 -0.396942 0.009756 -0.002348 17 8 0 1.975765 -0.084353 -0.049507 18 1 0 2.555215 0.507618 0.447356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616707 2.7063533 2.7016165 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4962872612 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394341387 A.U. after 13 cycles Convg = 0.8378D-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 0.000221984 0.000316616 -0.000269611 2 1 0.000239415 -0.000189511 0.000127926 3 1 -0.000016627 -0.000007690 0.000063452 4 1 -0.000031297 -0.000032531 0.000058544 5 6 -0.000068772 -0.000964839 -0.000199208 6 1 -0.000441906 0.000516614 -0.000288269 7 1 -0.000064990 -0.000017541 0.000023437 8 6 0.000036313 -0.000799265 0.000247777 9 1 0.000208093 0.000212143 0.000060274 10 1 0.000015385 -0.000046822 0.000075247 11 1 -0.000017884 0.000009195 0.000027492 12 6 0.000131923 -0.000461693 0.000073393 13 1 0.000018695 0.000144073 -0.000002945 14 1 0.000144720 0.000171738 0.000097933 15 1 0.000483138 0.000219702 0.000038550 16 7 0.001007813 -0.000159455 0.000319045 17 8 -0.001692105 0.001533660 -0.001184897 18 1 -0.000173896 -0.000444394 0.000731859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692105 RMS 0.000467378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002995622 RMS 0.000525158 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-04 DEPred=-2.03D-04 R= 6.31D-01 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 8.4853D-01 7.2486D-01 Trust test= 6.31D-01 RLast= 2.42D-01 DXMaxT set to 7.25D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00227 0.00249 0.00283 0.00537 0.00727 Eigenvalues --- 0.04656 0.04917 0.05166 0.05800 0.05827 Eigenvalues --- 0.05847 0.05870 0.05874 0.05893 0.05953 Eigenvalues --- 0.06587 0.11104 0.13604 0.14405 0.14506 Eigenvalues --- 0.15704 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16158 0.16177 Eigenvalues --- 0.26187 0.29267 0.31119 0.31603 0.32706 Eigenvalues --- 0.33950 0.34304 0.34755 0.34758 0.34759 Eigenvalues --- 0.34760 0.34834 0.34838 0.34841 0.35153 Eigenvalues --- 0.35872 0.49640 0.54058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.96236003D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81034 0.18966 Iteration 1 RMS(Cart)= 0.01822816 RMS(Int)= 0.00032118 Iteration 2 RMS(Cart)= 0.00032807 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05735 -0.00009 -0.00013 0.00089 0.00075 2.05811 R2 2.05954 0.00002 -0.00006 0.00035 0.00029 2.05983 R3 2.06184 0.00001 0.00000 0.00013 0.00013 2.06196 R4 2.84652 -0.00015 0.00070 -0.00517 -0.00447 2.84206 R5 2.06632 0.00036 0.00017 -0.00079 -0.00062 2.06569 R6 2.06818 -0.00005 0.00007 -0.00098 -0.00092 2.06727 R7 2.91077 0.00257 -0.00114 0.01565 0.01451 2.92528 R8 2.60429 0.00077 0.00136 -0.00748 -0.00612 2.59817 R9 2.05977 0.00009 -0.00004 0.00040 0.00036 2.06013 R10 2.06106 -0.00008 -0.00003 -0.00004 -0.00007 2.06099 R11 2.06117 0.00003 0.00001 0.00010 0.00011 2.06127 R12 2.84328 -0.00020 0.00053 -0.00350 -0.00297 2.84031 R13 2.06072 0.00004 0.00001 0.00006 0.00007 2.06079 R14 2.05955 0.00007 -0.00002 0.00028 0.00026 2.05981 R15 2.05789 -0.00052 -0.00020 -0.00006 -0.00026 2.05763 R16 2.85477 0.00001 0.00019 -0.00119 -0.00100 2.85377 R17 1.82539 0.00033 0.00005 -0.00004 0.00000 1.82539 A1 1.92508 -0.00018 0.00035 -0.00435 -0.00400 1.92107 A2 1.92913 -0.00003 -0.00010 0.00124 0.00114 1.93027 A3 1.89161 0.00017 0.00018 -0.00046 -0.00027 1.89134 A4 1.91703 -0.00007 0.00012 -0.00142 -0.00130 1.91572 A5 1.89941 0.00002 -0.00044 0.00312 0.00268 1.90209 A6 1.90100 0.00010 -0.00013 0.00200 0.00187 1.90287 A7 1.92467 0.00005 -0.00113 0.00398 0.00284 1.92751 A8 1.85383 -0.00044 0.00071 -0.00592 -0.00521 1.84862 A9 2.00039 -0.00126 -0.00122 0.00029 -0.00092 1.99947 A10 1.83752 -0.00052 0.00046 -0.00363 -0.00317 1.83434 A11 1.93892 -0.00068 -0.00024 -0.00153 -0.00175 1.93717 A12 1.89912 0.00300 0.00166 0.00634 0.00801 1.90714 A13 1.91572 -0.00014 -0.00004 -0.00021 -0.00026 1.91546 A14 1.91694 -0.00016 -0.00012 -0.00023 -0.00035 1.91660 A15 1.89688 0.00043 0.00024 0.00096 0.00120 1.89808 A16 1.92241 0.00002 0.00000 -0.00033 -0.00033 1.92209 A17 1.90495 -0.00004 -0.00003 0.00010 0.00007 1.90502 A18 1.90666 -0.00010 -0.00005 -0.00026 -0.00032 1.90634 A19 1.92143 0.00013 0.00009 -0.00056 -0.00047 1.92096 A20 1.92087 0.00005 0.00011 -0.00022 -0.00010 1.92077 A21 1.89866 -0.00019 -0.00030 0.00040 0.00010 1.89876 A22 1.93247 0.00008 0.00027 -0.00068 -0.00041 1.93206 A23 1.89704 -0.00030 -0.00054 0.00124 0.00070 1.89774 A24 1.89265 0.00022 0.00035 -0.00013 0.00022 1.89287 A25 1.91458 -0.00005 0.00063 -0.00250 -0.00187 1.91271 A26 1.92516 -0.00008 -0.00093 0.00227 0.00134 1.92650 A27 1.91193 0.00004 -0.00011 0.00102 0.00091 1.91284 A28 1.89359 0.00002 0.00028 -0.00157 -0.00129 1.89230 A29 1.89495 0.00050 0.00092 -0.00005 0.00087 1.89582 A30 1.92329 -0.00041 -0.00076 0.00075 -0.00001 1.92328 A31 1.94083 0.00050 -0.00039 0.00549 0.00510 1.94593 D1 1.00538 0.00037 -0.00213 0.02533 0.02320 1.02857 D2 3.09022 0.00030 -0.00196 0.02323 0.02126 3.11149 D3 -1.07302 -0.00023 -0.00357 0.02629 0.02272 -1.05030 D4 3.09924 0.00026 -0.00186 0.02163 0.01976 3.11900 D5 -1.09910 0.00019 -0.00169 0.01953 0.01783 -1.08127 D6 1.02084 -0.00034 -0.00330 0.02259 0.01928 1.04013 D7 -1.09430 0.00024 -0.00205 0.02293 0.02088 -1.07342 D8 0.99055 0.00018 -0.00188 0.02083 0.01895 1.00950 D9 3.11049 -0.00036 -0.00349 0.02389 0.02040 3.13090 D10 1.06667 0.00010 0.01304 0.01202 0.02505 1.09172 D11 -1.03743 0.00022 0.01362 0.01171 0.02532 -1.01211 D12 -3.12770 0.00041 0.01383 0.01175 0.02557 -3.10213 D13 3.10826 -0.00028 0.01229 0.01215 0.02445 3.13271 D14 1.00416 -0.00016 0.01287 0.01185 0.02472 1.02888 D15 -1.08612 0.00003 0.01309 0.01188 0.02498 -1.06114 D16 -1.09527 0.00015 0.01311 0.01158 0.02470 -1.07057 D17 3.08382 0.00027 0.01369 0.01128 0.02497 3.10879 D18 0.99354 0.00046 0.01391 0.01131 0.02522 1.01876 D19 0.00850 -0.00119 0.00734 -0.06970 -0.06237 -0.05387 D20 -2.18748 0.00033 0.01005 -0.07407 -0.06402 -2.25150 D21 2.08061 -0.00043 0.00864 -0.07255 -0.06391 2.01670 D22 1.07462 -0.00010 -0.00401 0.00878 0.00477 1.07939 D23 -3.11104 -0.00020 -0.00362 0.00611 0.00249 -3.10855 D24 -1.03856 0.00018 -0.00278 0.00554 0.00276 -1.03580 D25 -3.11966 -0.00004 -0.00394 0.00915 0.00521 -3.11445 D26 -1.02214 -0.00015 -0.00355 0.00648 0.00293 -1.01921 D27 1.05034 0.00023 -0.00271 0.00590 0.00320 1.05354 D28 -1.01676 -0.00010 -0.00398 0.00865 0.00466 -1.01209 D29 1.08077 -0.00020 -0.00359 0.00597 0.00238 1.08315 D30 -3.12994 0.00017 -0.00275 0.00540 0.00265 -3.12729 D31 -3.10243 0.00024 -0.00211 -0.00072 -0.00284 -3.10527 D32 1.09028 -0.00002 -0.00337 0.00174 -0.00163 1.08866 D33 -0.98136 -0.00010 -0.00382 0.00324 -0.00058 -0.98194 D34 -1.01023 0.00010 -0.00249 -0.00044 -0.00294 -1.01316 D35 -3.10070 -0.00016 -0.00375 0.00202 -0.00173 -3.10242 D36 1.11085 -0.00024 -0.00420 0.00352 -0.00068 1.11017 D37 1.09178 0.00015 -0.00228 -0.00062 -0.00290 1.08889 D38 -0.99869 -0.00011 -0.00354 0.00185 -0.00169 -1.00037 D39 -3.07033 -0.00019 -0.00399 0.00335 -0.00064 -3.07097 Item Value Threshold Converged? Maximum Force 0.002996 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.100984 0.001800 NO RMS Displacement 0.018114 0.001200 NO Predicted change in Energy=-9.564666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134147 -0.207826 2.129615 2 1 0 -1.005105 -0.859863 2.080358 3 1 0 0.689909 -0.721216 2.625093 4 1 0 -0.372681 0.711328 2.667061 5 6 0 -0.893833 0.839601 -0.002314 6 1 0 -1.081043 1.763195 0.551612 7 1 0 -0.514130 1.064754 -1.003245 8 6 0 1.455246 1.073474 0.741275 9 1 0 2.294969 0.572116 1.222921 10 1 0 1.719983 1.332757 -0.284473 11 1 0 1.191848 1.972695 1.299684 12 6 0 0.626511 -1.124527 -0.026082 13 1 0 0.959063 -0.855939 -1.029331 14 1 0 1.425141 -1.640412 0.506984 15 1 0 -0.264099 -1.748406 -0.082508 16 7 0 0.278685 0.138303 0.725466 17 8 0 -1.967201 -0.017374 -0.063970 18 1 0 -2.717916 0.318644 0.442573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089103 0.000000 3 H 1.090017 1.785786 0.000000 4 H 1.091143 1.792435 1.784108 0.000000 5 C 2.493862 2.690369 3.442043 2.722796 0.000000 6 H 2.696596 3.036983 3.688888 2.466439 1.093118 7 H 3.402743 3.667944 4.219507 3.689995 1.093952 8 C 2.468884 3.403566 2.712088 2.679761 2.475034 9 H 2.707584 3.698142 2.492993 3.036656 3.426545 10 H 3.411600 4.222098 3.707483 3.671099 2.674855 11 H 2.683602 3.668711 3.043978 2.430744 2.707244 12 C 2.462919 2.677556 2.682426 3.409071 2.483910 13 H 3.405011 3.678062 3.666799 4.230034 2.713456 14 H 2.667698 2.998476 2.423195 3.664531 3.433292 15 H 2.698845 2.452873 3.048993 3.690828 2.664728 16 N 1.503951 2.116644 2.125196 2.126599 1.547993 17 O 2.864991 2.496710 3.845347 3.245309 1.374892 18 H 3.130358 2.646685 4.178274 3.256175 1.948487 6 7 8 9 10 6 H 0.000000 7 H 1.796327 0.000000 8 C 2.635232 2.630945 0.000000 9 H 3.642360 3.617948 1.090173 0.000000 10 H 2.954667 2.362143 1.090629 1.783654 0.000000 11 H 2.401986 3.006361 1.090778 1.784485 1.788296 12 C 3.404175 2.654969 2.471203 2.687445 2.701979 13 H 3.677129 2.420752 2.665310 2.982722 2.433968 14 H 4.226996 3.655064 2.724147 2.482831 3.090804 15 H 3.660717 2.970546 3.405550 3.692939 3.670277 16 N 2.125878 2.115493 1.503027 2.121570 2.126978 17 O 2.081981 2.040748 3.681238 4.491068 3.932785 18 H 2.185857 2.739296 4.251385 5.079588 4.609986 11 12 13 14 15 11 H 0.000000 12 C 3.416144 0.000000 13 H 3.671467 1.090522 0.000000 14 H 3.706392 1.090004 1.786867 0.000000 15 H 4.228100 1.088850 1.785804 1.792400 0.000000 16 N 2.128047 1.510148 2.128555 2.127423 2.122995 17 O 3.974861 2.820384 3.193452 3.803713 2.428451 18 H 4.330910 3.672543 4.131141 4.583337 3.251096 16 17 18 16 N 0.000000 17 O 2.385676 0.000000 18 H 3.015322 0.965954 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 -0.393037 1.502227 0.193345 2 1 0 0.487552 1.908772 -0.302063 3 1 0 -1.297371 1.921220 -0.247973 4 1 0 -0.368025 1.721845 1.261864 5 6 0 0.895129 -0.595521 0.592632 6 1 0 0.866086 -0.375624 1.663010 7 1 0 0.809836 -1.672629 0.421478 8 6 0 -1.577436 -0.603232 0.702885 9 1 0 -2.493372 -0.204914 0.265984 10 1 0 -1.547428 -1.685643 0.572662 11 1 0 -1.533683 -0.351396 1.763291 12 6 0 -0.449492 -0.307812 -1.475949 13 1 0 -0.491295 -1.390419 -1.600268 14 1 0 -1.340258 0.152351 -1.903611 15 1 0 0.450495 0.087302 -1.944459 16 7 0 -0.399712 0.010854 -0.000645 17 8 0 1.983410 -0.076481 -0.068101 18 1 0 2.537179 0.451033 0.521931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598657 2.6981194 2.6930175 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3240391956 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394497609 A.U. after 12 cycles Convg = 0.5115D-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 -0.000170756 -0.000426439 0.000394122 2 1 0.000183497 0.000245953 0.000324744 3 1 0.000145010 0.000096558 -0.000102700 4 1 -0.000075185 -0.000080224 0.000068159 5 6 0.001227131 -0.000681612 0.001109038 6 1 -0.000268558 0.000823777 -0.000413292 7 1 -0.000145688 -0.000059282 -0.000014225 8 6 0.000309802 -0.000264700 0.000369804 9 1 0.000128941 0.000236625 -0.000026816 10 1 0.000084909 -0.000049353 -0.000023223 11 1 0.000111919 0.000014897 -0.000014536 12 6 -0.000006364 -0.000154192 0.000062132 13 1 0.000106795 0.000087837 0.000050615 14 1 0.000019447 0.000131344 0.000102425 15 1 0.000206527 0.000132436 -0.000034525 16 7 -0.000255370 0.000099410 -0.000915265 17 8 -0.001681783 0.000038462 -0.001796889 18 1 0.000079727 -0.000191498 0.000860433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796889 RMS 0.000491850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001673854 RMS 0.000342510 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.56D-04 DEPred=-9.56D-05 R= 1.63D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.2191D+00 4.4605D-01 Trust test= 1.63D+00 RLast= 1.49D-01 DXMaxT set to 7.25D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00156 0.00271 0.00290 0.00315 0.00568 Eigenvalues --- 0.04691 0.04926 0.05186 0.05802 0.05825 Eigenvalues --- 0.05860 0.05862 0.05882 0.05915 0.06442 Eigenvalues --- 0.06608 0.11581 0.13675 0.14437 0.14637 Eigenvalues --- 0.15864 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16110 0.16173 0.17024 Eigenvalues --- 0.27493 0.30682 0.31466 0.32131 0.32987 Eigenvalues --- 0.34006 0.34365 0.34756 0.34759 0.34760 Eigenvalues --- 0.34783 0.34838 0.34841 0.34884 0.35291 Eigenvalues --- 0.35515 0.51135 0.54127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.15069324D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37915 -1.15931 -0.21984 Iteration 1 RMS(Cart)= 0.03892492 RMS(Int)= 0.00457968 Iteration 2 RMS(Cart)= 0.00434824 RMS(Int)= 0.00006545 Iteration 3 RMS(Cart)= 0.00005513 RMS(Int)= 0.00002521 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002521 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05811 -0.00031 0.00120 -0.00028 0.00091 2.05902 R2 2.05983 0.00002 0.00047 0.00048 0.00095 2.06078 R3 2.06196 -0.00002 0.00018 0.00003 0.00020 2.06216 R4 2.84206 0.00065 -0.00698 -0.00124 -0.00821 2.83384 R5 2.06569 0.00053 -0.00105 0.00097 -0.00008 2.06561 R6 2.06727 -0.00005 -0.00134 -0.00160 -0.00294 2.06433 R7 2.92528 0.00068 0.02134 0.01444 0.03577 2.96105 R8 2.59817 0.00139 -0.01002 -0.00500 -0.01502 2.58315 R9 2.06013 -0.00002 0.00054 -0.00003 0.00052 2.06064 R10 2.06099 0.00003 -0.00006 0.00040 0.00034 2.06134 R11 2.06127 -0.00002 0.00013 -0.00002 0.00012 2.06139 R12 2.84031 0.00046 -0.00471 0.00001 -0.00469 2.83562 R13 2.06079 0.00001 0.00008 -0.00002 0.00007 2.06086 R14 2.05981 0.00000 0.00038 0.00010 0.00048 2.06029 R15 2.05763 -0.00024 -0.00012 0.00003 -0.00009 2.05754 R16 2.85377 -0.00018 -0.00160 -0.00287 -0.00447 2.84929 R17 1.82539 0.00032 -0.00005 0.00044 0.00039 1.82578 A1 1.92107 -0.00002 -0.00592 -0.00266 -0.00859 1.91248 A2 1.93027 -0.00026 0.00168 -0.00249 -0.00085 1.92942 A3 1.89134 0.00050 -0.00059 0.00612 0.00551 1.89685 A4 1.91572 0.00002 -0.00193 -0.00296 -0.00491 1.91081 A5 1.90209 -0.00036 0.00421 -0.00067 0.00353 1.90563 A6 1.90287 0.00012 0.00273 0.00286 0.00557 1.90844 A7 1.92751 -0.00015 0.00523 0.00019 0.00533 1.93284 A8 1.84862 -0.00005 -0.00802 -0.00169 -0.00980 1.83882 A9 1.99947 -0.00054 0.00015 0.00686 0.00702 2.00649 A10 1.83434 -0.00019 -0.00491 -0.00572 -0.01061 1.82373 A11 1.93717 -0.00064 -0.00214 -0.01074 -0.01279 1.92437 A12 1.90714 0.00167 0.00912 0.01077 0.01991 1.92704 A13 1.91546 -0.00017 -0.00030 -0.00248 -0.00279 1.91268 A14 1.91660 -0.00021 -0.00035 -0.00163 -0.00198 1.91461 A15 1.89808 0.00037 0.00138 0.00290 0.00427 1.90235 A16 1.92209 -0.00004 -0.00045 -0.00092 -0.00138 1.92071 A17 1.90502 -0.00005 0.00013 -0.00030 -0.00018 1.90485 A18 1.90634 0.00011 -0.00037 0.00252 0.00214 1.90848 A19 1.92096 0.00009 -0.00075 -0.00088 -0.00164 1.91932 A20 1.92077 0.00005 -0.00027 0.00023 -0.00005 1.92072 A21 1.89876 -0.00010 0.00049 0.00005 0.00053 1.89930 A22 1.93206 0.00009 -0.00088 0.00018 -0.00070 1.93136 A23 1.89774 -0.00026 0.00159 -0.00056 0.00103 1.89877 A24 1.89287 0.00013 -0.00011 0.00100 0.00089 1.89376 A25 1.91271 0.00013 -0.00331 0.00064 -0.00266 1.91005 A26 1.92650 -0.00018 0.00293 0.00126 0.00417 1.93067 A27 1.91284 0.00004 0.00139 0.00077 0.00214 1.91497 A28 1.89230 0.00008 -0.00211 -0.00007 -0.00217 1.89013 A29 1.89582 0.00014 0.00013 -0.00237 -0.00224 1.89358 A30 1.92328 -0.00019 0.00087 -0.00029 0.00056 1.92384 A31 1.94593 -0.00019 0.00749 0.00018 0.00767 1.95359 D1 1.02857 0.00008 0.03446 -0.00856 0.02591 1.05448 D2 3.11149 0.00014 0.03160 -0.00747 0.02413 3.13562 D3 -1.05030 -0.00019 0.03547 -0.00652 0.02896 -1.02134 D4 3.11900 0.00015 0.02941 -0.00858 0.02083 3.13984 D5 -1.08127 0.00021 0.02656 -0.00749 0.01906 -1.06221 D6 1.04013 -0.00012 0.03042 -0.00654 0.02389 1.06401 D7 -1.07342 0.00003 0.03117 -0.01087 0.02030 -1.05311 D8 1.00950 0.00009 0.02832 -0.00978 0.01853 1.02803 D9 3.13090 -0.00024 0.03218 -0.00883 0.02335 -3.12894 D10 1.09172 0.00011 0.01943 0.02136 0.04075 1.13247 D11 -1.01211 0.00021 0.01913 0.01949 0.03858 -0.97353 D12 -3.10213 0.00032 0.01923 0.02124 0.04044 -3.06170 D13 3.13271 -0.00016 0.01948 0.01820 0.03772 -3.11275 D14 1.02888 -0.00006 0.01918 0.01633 0.03555 1.06444 D15 -1.06114 0.00004 0.01928 0.01809 0.03741 -1.02373 D16 -1.07057 -0.00018 0.01886 0.00788 0.02674 -1.04383 D17 3.10879 -0.00008 0.01857 0.00601 0.02457 3.13336 D18 1.01876 0.00003 0.01866 0.00776 0.02642 1.04519 D19 -0.05387 -0.00112 -0.09452 -0.12445 -0.21905 -0.27292 D20 -2.25150 0.00006 -0.09994 -0.12119 -0.22114 -2.47264 D21 2.01670 -0.00033 -0.09815 -0.11450 -0.21256 1.80414 D22 1.07939 -0.00010 0.01123 -0.00376 0.00747 1.08687 D23 -3.10855 -0.00001 0.00763 -0.00227 0.00536 -3.10319 D24 -1.03580 0.00010 0.00703 -0.00535 0.00167 -1.03413 D25 -3.11445 -0.00012 0.01175 -0.00522 0.00653 -3.10792 D26 -1.01921 -0.00002 0.00815 -0.00373 0.00442 -1.01479 D27 1.05354 0.00008 0.00755 -0.00682 0.00073 1.05427 D28 -1.01209 -0.00013 0.01105 -0.00500 0.00604 -1.00605 D29 1.08315 -0.00004 0.00745 -0.00351 0.00393 1.08708 D30 -3.12729 0.00006 0.00685 -0.00660 0.00024 -3.12705 D31 -3.10527 0.00028 -0.00146 0.04566 0.04419 -3.06107 D32 1.08866 0.00002 0.00166 0.04585 0.04751 1.13617 D33 -0.98194 -0.00004 0.00363 0.04753 0.05116 -0.93077 D34 -1.01316 0.00018 -0.00116 0.04429 0.04313 -0.97003 D35 -3.10242 -0.00008 0.00196 0.04449 0.04645 -3.05597 D36 1.11017 -0.00015 0.00393 0.04617 0.05010 1.16027 D37 1.08889 0.00021 -0.00135 0.04477 0.04342 1.13230 D38 -1.00037 -0.00005 0.00177 0.04497 0.04674 -0.95363 D39 -3.07097 -0.00012 0.00374 0.04665 0.05039 -3.02058 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.239170 0.001800 NO RMS Displacement 0.039934 0.001200 NO Predicted change in Energy=-1.793385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143877 -0.208782 2.119065 2 1 0 -0.998484 -0.882718 2.067517 3 1 0 0.681413 -0.703777 2.632006 4 1 0 -0.408558 0.705238 2.653233 5 6 0 -0.902646 0.846439 -0.020741 6 1 0 -1.058461 1.786746 0.514382 7 1 0 -0.520493 1.032657 -1.027024 8 6 0 1.452865 1.072812 0.743112 9 1 0 2.295745 0.575308 1.223857 10 1 0 1.719014 1.334969 -0.281733 11 1 0 1.188546 1.971328 1.302340 12 6 0 0.630929 -1.122213 -0.028820 13 1 0 1.014733 -0.849411 -1.012482 14 1 0 1.393241 -1.664561 0.531003 15 1 0 -0.270044 -1.724513 -0.133561 16 7 0 0.280128 0.136913 0.722809 17 8 0 -1.993930 0.024935 -0.073382 18 1 0 -2.668922 0.279936 0.569136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089587 0.000000 3 H 1.090520 1.781214 0.000000 4 H 1.091249 1.792395 1.781520 0.000000 5 C 2.503595 2.712929 3.456802 2.722902 0.000000 6 H 2.719118 3.088990 3.703269 2.483288 1.093074 7 H 3.403070 3.670602 4.224724 3.696488 1.092394 8 C 2.466843 3.404006 2.705426 2.692316 2.486593 9 H 2.714396 3.699938 2.494997 3.061576 3.442708 10 H 3.408425 4.221599 3.704454 3.679286 2.679529 11 H 2.682400 3.676163 3.030081 2.445125 2.718272 12 C 2.459286 2.665890 2.693999 3.407861 2.495497 13 H 3.399907 3.679747 3.662596 4.228493 2.745141 14 H 2.646500 2.948305 2.417441 3.655993 3.446830 15 H 2.718029 2.466574 3.097666 3.699878 2.650039 16 N 1.499605 2.117246 2.124341 2.126927 1.566922 17 O 2.878218 2.529465 3.873965 3.226553 1.366945 18 H 3.002828 2.527305 4.055597 3.103802 1.946436 6 7 8 9 10 6 H 0.000000 7 H 1.798330 0.000000 8 C 2.620835 2.651252 0.000000 9 H 3.636157 3.634120 1.090446 0.000000 10 H 2.924426 2.379546 1.090812 1.782275 0.000000 11 H 2.388303 3.037739 1.090839 1.783514 1.787634 12 C 3.407513 2.639252 2.467710 2.687450 2.699191 13 H 3.684938 2.428849 2.639889 2.944831 2.408635 14 H 4.233514 3.655792 2.746226 2.512284 3.124716 15 H 3.656552 2.909122 3.400294 3.703381 3.652224 16 N 2.134763 2.122562 1.500544 2.122723 2.124814 17 O 2.079553 2.023846 3.693928 4.515202 3.942784 18 H 2.206141 2.780299 4.200958 5.016355 4.592499 11 12 13 14 15 11 H 0.000000 12 C 3.413637 0.000000 13 H 3.653106 1.090558 0.000000 14 H 3.722439 1.090258 1.786081 0.000000 15 H 4.224753 1.088802 1.785765 1.792138 0.000000 16 N 2.127477 1.507781 2.126903 2.126292 2.121548 17 O 3.976079 2.864929 3.270847 3.833094 2.456822 18 H 4.275331 3.634912 4.164883 4.503742 3.204093 16 17 18 16 N 0.000000 17 O 2.412011 0.000000 18 H 2.956512 0.966162 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 -0.385125 1.472318 0.345489 2 1 0 0.472324 1.934294 -0.142936 3 1 0 -1.304037 1.938487 -0.011611 4 1 0 -0.316296 1.586317 1.428583 5 6 0 0.913123 -0.662173 0.508248 6 1 0 0.876451 -0.585174 1.597990 7 1 0 0.826816 -1.703871 0.190849 8 6 0 -1.568897 -0.669132 0.658839 9 1 0 -2.495405 -0.233783 0.283171 10 1 0 -1.541507 -1.733085 0.419836 11 1 0 -1.506994 -0.526687 1.738565 12 6 0 -0.483311 -0.154097 -1.496580 13 1 0 -0.580734 -1.215492 -1.727379 14 1 0 -1.353545 0.388737 -1.866293 15 1 0 0.431136 0.241058 -1.936045 16 7 0 -0.406219 0.013229 -0.000097 17 8 0 2.002886 -0.078404 -0.074993 18 1 0 2.457496 0.522333 0.529915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5545321 2.6800315 2.6715462 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9233110304 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394588947 A.U. after 11 cycles Convg = 0.6836D-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 -0.000143650 -0.001064968 0.002190937 2 1 0.000200824 0.000344783 0.000015957 3 1 0.000194166 0.000197931 -0.000416283 4 1 -0.000093361 0.000256075 -0.000339917 5 6 0.005339802 -0.000469742 0.002619654 6 1 -0.000463868 0.000804176 -0.000145949 7 1 -0.000471856 0.000286035 -0.000325516 8 6 0.000983166 0.000488552 0.000415258 9 1 -0.000078701 -0.000028928 0.000001032 10 1 -0.000105346 0.000079110 0.000073518 11 1 0.000007436 -0.000038974 0.000086046 12 6 0.000341339 -0.000399453 0.000018708 13 1 -0.000114848 -0.000043494 -0.000042180 14 1 0.000041067 0.000054783 -0.000073896 15 1 -0.000080562 -0.000069791 0.000099493 16 7 -0.003134081 0.001243187 -0.003035540 17 8 -0.002334854 -0.002172431 -0.001661051 18 1 -0.000086671 0.000533149 0.000519729 ------------------------------------------------------------------- Cartesian Forces: Max 0.005339802 RMS 0.001211522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002961384 RMS 0.000534057 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -9.13D-05 DEPred=-1.79D-04 R= 5.09D-01 SS= 1.41D+00 RLast= 4.25D-01 DXNew= 1.2191D+00 1.2751D+00 Trust test= 5.09D-01 RLast= 4.25D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00204 0.00272 0.00279 0.00376 0.00571 Eigenvalues --- 0.04668 0.04955 0.05118 0.05761 0.05787 Eigenvalues --- 0.05835 0.05849 0.05858 0.05893 0.06356 Eigenvalues --- 0.06615 0.11677 0.13741 0.14469 0.14715 Eigenvalues --- 0.15947 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16019 0.16172 0.16306 0.17078 Eigenvalues --- 0.27146 0.31096 0.31416 0.31930 0.33644 Eigenvalues --- 0.34009 0.34683 0.34755 0.34759 0.34762 Eigenvalues --- 0.34792 0.34838 0.34843 0.34920 0.35269 Eigenvalues --- 0.36440 0.51470 0.54191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.51804455D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62712 0.39533 -0.08451 0.06206 Iteration 1 RMS(Cart)= 0.01624256 RMS(Int)= 0.00028907 Iteration 2 RMS(Cart)= 0.00028870 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05902 -0.00037 -0.00037 -0.00037 -0.00074 2.05828 R2 2.06078 -0.00014 -0.00037 -0.00013 -0.00049 2.06029 R3 2.06216 0.00007 -0.00007 0.00013 0.00005 2.06222 R4 2.83384 0.00137 0.00319 0.00171 0.00490 2.83874 R5 2.06561 0.00069 0.00007 0.00129 0.00136 2.06697 R6 2.06433 0.00018 0.00110 0.00006 0.00116 2.06548 R7 2.96105 -0.00244 -0.01338 -0.00106 -0.01445 2.94661 R8 2.58315 0.00296 0.00591 0.00200 0.00791 2.59106 R9 2.06064 -0.00005 -0.00020 -0.00004 -0.00023 2.06041 R10 2.06134 -0.00007 -0.00014 -0.00013 -0.00027 2.06106 R11 2.06139 0.00001 -0.00004 0.00007 0.00003 2.06142 R12 2.83562 0.00095 0.00186 0.00131 0.00317 2.83878 R13 2.06086 -0.00002 -0.00002 -0.00002 -0.00004 2.06082 R14 2.06029 -0.00004 -0.00018 0.00001 -0.00017 2.06012 R15 2.05754 0.00010 -0.00004 -0.00004 -0.00008 2.05746 R16 2.84929 0.00043 0.00171 0.00037 0.00208 2.85137 R17 1.82578 0.00055 -0.00013 0.00071 0.00058 1.82636 A1 1.91248 0.00031 0.00323 0.00058 0.00380 1.91629 A2 1.92942 0.00011 0.00031 -0.00004 0.00027 1.92970 A3 1.89685 0.00021 -0.00200 0.00167 -0.00032 1.89652 A4 1.91081 0.00047 0.00184 0.00073 0.00257 1.91338 A5 1.90563 -0.00058 -0.00140 -0.00149 -0.00289 1.90274 A6 1.90844 -0.00053 -0.00207 -0.00147 -0.00355 1.90489 A7 1.93284 -0.00026 -0.00230 -0.00190 -0.00419 1.92865 A8 1.83882 0.00033 0.00377 0.00154 0.00534 1.84416 A9 2.00649 -0.00040 -0.00304 -0.00034 -0.00338 2.00311 A10 1.82373 0.00029 0.00404 0.00060 0.00463 1.82836 A11 1.92437 -0.00071 0.00465 -0.00417 0.00045 1.92483 A12 1.92704 0.00089 -0.00670 0.00478 -0.00192 1.92512 A13 1.91268 0.00008 0.00102 0.00020 0.00122 1.91390 A14 1.91461 0.00002 0.00069 -0.00045 0.00025 1.91486 A15 1.90235 -0.00009 -0.00149 0.00009 -0.00139 1.90096 A16 1.92071 0.00000 0.00051 -0.00018 0.00032 1.92103 A17 1.90485 0.00002 0.00006 0.00031 0.00037 1.90522 A18 1.90848 -0.00003 -0.00082 0.00003 -0.00079 1.90769 A19 1.91932 -0.00002 0.00063 -0.00003 0.00060 1.91992 A20 1.92072 0.00000 0.00005 -0.00015 -0.00010 1.92063 A21 1.89930 0.00007 -0.00029 0.00010 -0.00020 1.89910 A22 1.93136 0.00001 0.00034 0.00011 0.00045 1.93181 A23 1.89877 0.00002 -0.00054 -0.00019 -0.00073 1.89803 A24 1.89376 -0.00009 -0.00021 0.00016 -0.00005 1.89371 A25 1.91005 0.00046 0.00116 0.00205 0.00321 1.91326 A26 1.93067 -0.00054 -0.00183 -0.00328 -0.00511 1.92557 A27 1.91497 -0.00002 -0.00081 0.00018 -0.00064 1.91434 A28 1.89013 -0.00001 0.00087 -0.00030 0.00058 1.89071 A29 1.89358 -0.00014 0.00115 0.00136 0.00252 1.89610 A30 1.92384 0.00026 -0.00046 0.00008 -0.00038 1.92347 A31 1.95359 -0.00094 -0.00287 -0.00275 -0.00562 1.94797 D1 1.05448 0.00000 -0.00984 0.01145 0.00161 1.05609 D2 3.13562 -0.00004 -0.00916 0.01036 0.00119 3.13681 D3 -1.02134 -0.00009 -0.01146 0.00843 -0.00303 -1.02437 D4 3.13984 0.00016 -0.00793 0.01226 0.00433 -3.13902 D5 -1.06221 0.00011 -0.00726 0.01117 0.00390 -1.05831 D6 1.06401 0.00007 -0.00955 0.00924 -0.00031 1.06370 D7 -1.05311 0.00006 -0.00777 0.01137 0.00360 -1.04951 D8 1.02803 0.00001 -0.00710 0.01028 0.00318 1.03120 D9 -3.12894 -0.00003 -0.00939 0.00835 -0.00104 -3.12997 D10 1.13247 -0.00018 -0.01037 -0.00650 -0.01686 1.11561 D11 -0.97353 0.00021 -0.00936 -0.00355 -0.01291 -0.98643 D12 -3.06170 -0.00002 -0.00998 -0.00426 -0.01423 -3.07592 D13 -3.11275 -0.00020 -0.00950 -0.00771 -0.01722 -3.12997 D14 1.06444 0.00018 -0.00849 -0.00476 -0.01326 1.05117 D15 -1.02373 -0.00004 -0.00911 -0.00547 -0.01458 -1.03832 D16 -1.04383 -0.00043 -0.00513 -0.00990 -0.01503 -1.05886 D17 3.13336 -0.00004 -0.00412 -0.00695 -0.01107 3.12228 D18 1.04519 -0.00027 -0.00474 -0.00766 -0.01239 1.03279 D19 -0.27292 -0.00069 0.08268 -0.03031 0.05240 -0.22052 D20 -2.47264 0.00058 0.08431 -0.02393 0.06038 -2.41226 D21 1.80414 0.00012 0.08065 -0.02501 0.05561 1.85975 D22 1.08687 -0.00014 -0.00399 0.00877 0.00478 1.09165 D23 -3.10319 0.00010 -0.00313 0.00914 0.00601 -3.09717 D24 -1.03413 0.00007 -0.00147 0.01066 0.00919 -1.02494 D25 -3.10792 -0.00009 -0.00361 0.00926 0.00565 -3.10227 D26 -1.01479 0.00015 -0.00274 0.00963 0.00689 -1.00790 D27 1.05427 0.00012 -0.00109 0.01115 0.01007 1.06434 D28 -1.00605 -0.00009 -0.00345 0.00925 0.00579 -1.00026 D29 1.08708 0.00015 -0.00259 0.00961 0.00703 1.09411 D30 -3.12705 0.00012 -0.00093 0.01114 0.01021 -3.11684 D31 -3.06107 0.00024 -0.01723 -0.00941 -0.02665 -3.08772 D32 1.13617 -0.00022 -0.01885 -0.01283 -0.03169 1.10448 D33 -0.93077 -0.00028 -0.02034 -0.01334 -0.03368 -0.96446 D34 -0.97003 0.00028 -0.01696 -0.00951 -0.02647 -0.99650 D35 -3.05597 -0.00019 -0.01858 -0.01293 -0.03151 -3.08749 D36 1.16027 -0.00024 -0.02007 -0.01344 -0.03351 1.12676 D37 1.13230 0.00026 -0.01700 -0.00939 -0.02639 1.10592 D38 -0.95363 -0.00021 -0.01862 -0.01281 -0.03143 -0.98506 D39 -3.02058 -0.00026 -0.02011 -0.01331 -0.03342 -3.05400 Item Value Threshold Converged? Maximum Force 0.002961 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.078654 0.001800 NO RMS Displacement 0.016308 0.001200 NO Predicted change in Energy=-6.974009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141193 -0.208143 2.123423 2 1 0 -0.996161 -0.881279 2.075866 3 1 0 0.688412 -0.700307 2.631552 4 1 0 -0.404104 0.708526 2.653971 5 6 0 -0.898164 0.845014 -0.016426 6 1 0 -1.066067 1.780575 0.524795 7 1 0 -0.515081 1.046751 -1.020025 8 6 0 1.453630 1.071129 0.744634 9 1 0 2.296348 0.567989 1.219482 10 1 0 1.716373 1.340077 -0.279178 11 1 0 1.192408 1.965859 1.311372 12 6 0 0.628728 -1.124858 -0.027644 13 1 0 0.982890 -0.854855 -1.023104 14 1 0 1.413185 -1.650120 0.517512 15 1 0 -0.265371 -1.741406 -0.104171 16 7 0 0.277858 0.136389 0.722604 17 8 0 -1.987923 0.015437 -0.081459 18 1 0 -2.684571 0.294525 0.527514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089194 0.000000 3 H 1.090260 1.783066 0.000000 4 H 1.091277 1.792266 1.782949 0.000000 5 C 2.502218 2.714291 3.452105 2.719144 0.000000 6 H 2.714038 3.081586 3.697486 2.474040 1.093794 7 H 3.405263 3.678760 4.223106 3.691200 1.093006 8 C 2.465979 3.403755 2.698890 2.688535 2.482191 9 H 2.713133 3.697889 2.487564 3.061037 3.436440 10 H 3.408816 4.223564 3.700300 3.674049 2.673936 11 H 2.676603 3.671577 3.017504 2.435633 2.718425 12 C 2.461754 2.669148 2.693535 3.408680 2.492373 13 H 3.403297 3.677085 3.669757 4.229515 2.727878 14 H 2.659763 2.970612 2.428293 3.664725 3.442836 15 H 2.707118 2.454879 3.078599 3.691715 2.664150 16 N 1.502198 2.118983 2.124312 2.126639 1.559276 17 O 2.884771 2.538059 3.877563 3.235960 1.371131 18 H 3.044400 2.575002 4.098009 3.145432 1.946833 6 7 8 9 10 6 H 0.000000 7 H 1.796817 0.000000 8 C 2.626883 2.643943 0.000000 9 H 3.641261 3.626119 1.090323 0.000000 10 H 2.929570 2.369447 1.090668 1.782827 0.000000 11 H 2.398696 3.032439 1.090858 1.783583 1.787734 12 C 3.408674 2.647453 2.469663 2.683656 2.705946 13 H 3.679634 2.420750 2.656296 2.962913 2.430874 14 H 4.232778 3.654496 2.731010 2.488523 3.109326 15 H 3.666205 2.945329 3.403790 3.694288 3.667897 16 N 2.132747 2.119968 1.502219 2.123079 2.126442 17 O 2.081604 2.028245 3.693399 4.511401 3.938981 18 H 2.197250 2.769009 4.216036 5.036184 4.594806 11 12 13 14 15 11 H 0.000000 12 C 3.415148 0.000000 13 H 3.667439 1.090538 0.000000 14 H 3.708674 1.090168 1.786364 0.000000 15 H 4.227611 1.088761 1.785655 1.792309 0.000000 16 N 2.128382 1.508882 2.127705 2.126651 2.122444 17 O 3.982290 2.854826 3.235712 3.834108 2.460528 18 H 4.294037 3.647026 4.144365 4.535785 3.224371 16 17 18 16 N 0.000000 17 O 2.407262 0.000000 18 H 2.973054 0.966467 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 -0.396725 1.494636 0.235854 2 1 0 0.460380 1.926389 -0.279223 3 1 0 -1.318661 1.921643 -0.159577 4 1 0 -0.335102 1.685117 1.308610 5 6 0 0.908905 -0.614794 0.562553 6 1 0 0.875869 -0.446257 1.642780 7 1 0 0.826917 -1.681511 0.338824 8 6 0 -1.569467 -0.624427 0.699861 9 1 0 -2.493832 -0.226186 0.280625 10 1 0 -1.533125 -1.703934 0.548533 11 1 0 -1.519144 -0.393865 1.764887 12 6 0 -0.471527 -0.266004 -1.483095 13 1 0 -0.530866 -1.344042 -1.636668 14 1 0 -1.359800 0.218023 -1.889489 15 1 0 0.429233 0.128479 -1.950443 16 7 0 -0.403028 0.011321 -0.001499 17 8 0 2.001577 -0.079197 -0.069273 18 1 0 2.479599 0.534005 0.504779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531764 2.6802769 2.6738311 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8991182678 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394676036 A.U. after 10 cycles Convg = 0.3792D-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 -0.000139137 -0.000522400 0.000932432 2 1 0.000019745 0.000215609 0.000029688 3 1 0.000091220 0.000091223 -0.000169475 4 1 -0.000035756 0.000002089 -0.000076075 5 6 0.002733411 -0.000288046 0.001446113 6 1 -0.000202774 0.000289820 -0.000249293 7 1 -0.000215601 0.000058259 -0.000042527 8 6 0.000493337 0.000251867 0.000242362 9 1 -0.000040278 0.000019650 -0.000013115 10 1 0.000025356 -0.000047434 -0.000055169 11 1 -0.000004447 -0.000035353 -0.000056845 12 6 0.000112173 -0.000121487 0.000046535 13 1 0.000043588 0.000047556 0.000042461 14 1 -0.000038832 0.000041697 0.000028474 15 1 -0.000051686 0.000078831 -0.000029942 16 7 -0.001787713 0.000720050 -0.001644903 17 8 -0.001119817 -0.000763242 -0.000833626 18 1 0.000117209 -0.000038692 0.000402905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733411 RMS 0.000619187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001671051 RMS 0.000267198 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.71D-05 DEPred=-6.97D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 2.0502D+00 4.3363D-01 Trust test= 1.25D+00 RLast= 1.45D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00207 0.00280 0.00292 0.00459 0.00540 Eigenvalues --- 0.04629 0.04864 0.04981 0.05788 0.05797 Eigenvalues --- 0.05839 0.05850 0.05872 0.05893 0.06345 Eigenvalues --- 0.06551 0.10505 0.13729 0.14509 0.14744 Eigenvalues --- 0.15630 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16036 0.16143 0.16381 0.16794 Eigenvalues --- 0.24657 0.30566 0.31382 0.32120 0.33241 Eigenvalues --- 0.33970 0.34165 0.34756 0.34759 0.34760 Eigenvalues --- 0.34806 0.34838 0.34839 0.34916 0.35265 Eigenvalues --- 0.35458 0.47489 0.53876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.39050539D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57076 -0.17093 -1.09168 0.63136 0.06048 Iteration 1 RMS(Cart)= 0.00577231 RMS(Int)= 0.00005081 Iteration 2 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05828 -0.00015 -0.00062 0.00026 -0.00036 2.05792 R2 2.06029 -0.00005 -0.00012 -0.00022 -0.00034 2.05995 R3 2.06222 -0.00003 0.00002 -0.00002 0.00000 2.06221 R4 2.83874 0.00073 0.00283 0.00056 0.00339 2.84213 R5 2.06697 0.00016 0.00123 -0.00047 0.00076 2.06773 R6 2.06548 -0.00003 0.00014 -0.00017 -0.00003 2.06545 R7 2.94661 -0.00167 -0.00435 -0.00434 -0.00868 2.93792 R8 2.59106 0.00130 0.00318 0.00126 0.00444 2.59550 R9 2.06041 -0.00005 -0.00019 0.00006 -0.00013 2.06028 R10 2.06106 0.00005 0.00002 -0.00002 -0.00001 2.06106 R11 2.06142 -0.00006 0.00000 -0.00014 -0.00014 2.06128 R12 2.83878 0.00049 0.00215 0.00012 0.00227 2.84105 R13 2.06082 -0.00001 -0.00004 -0.00001 -0.00005 2.06077 R14 2.06012 -0.00003 -0.00009 0.00000 -0.00009 2.06003 R15 2.05746 0.00000 0.00003 -0.00017 -0.00014 2.05732 R16 2.85137 -0.00007 0.00015 0.00019 0.00034 2.85172 R17 1.82636 0.00016 0.00050 0.00017 0.00067 1.82703 A1 1.91629 0.00015 0.00162 0.00026 0.00188 1.91817 A2 1.92970 -0.00004 -0.00100 0.00117 0.00017 1.92987 A3 1.89652 0.00010 0.00227 -0.00200 0.00026 1.89678 A4 1.91338 0.00013 0.00044 0.00108 0.00152 1.91491 A5 1.90274 -0.00027 -0.00223 0.00033 -0.00190 1.90084 A6 1.90489 -0.00008 -0.00113 -0.00088 -0.00202 1.90287 A7 1.92865 -0.00018 -0.00259 -0.00005 -0.00263 1.92602 A8 1.84416 0.00026 0.00296 0.00053 0.00349 1.84764 A9 2.00311 -0.00005 0.00112 -0.00324 -0.00217 2.00094 A10 1.82836 0.00028 0.00074 0.00297 0.00372 1.83208 A11 1.92483 -0.00021 -0.00372 -0.00021 -0.00395 1.92088 A12 1.92512 -0.00005 0.00185 0.00063 0.00245 1.92757 A13 1.91390 0.00000 -0.00025 0.00073 0.00048 1.91438 A14 1.91486 0.00001 -0.00045 0.00093 0.00048 1.91534 A15 1.90096 0.00000 0.00016 -0.00075 -0.00060 1.90036 A16 1.92103 0.00002 -0.00014 0.00044 0.00030 1.92134 A17 1.90522 -0.00005 0.00008 -0.00027 -0.00018 1.90504 A18 1.90769 0.00001 0.00061 -0.00111 -0.00051 1.90718 A19 1.91992 0.00004 0.00004 0.00042 0.00047 1.92038 A20 1.92063 0.00005 0.00004 0.00002 0.00006 1.92068 A21 1.89910 -0.00005 -0.00007 -0.00061 -0.00068 1.89842 A22 1.93181 0.00007 0.00035 0.00060 0.00095 1.93276 A23 1.89803 -0.00005 -0.00066 0.00040 -0.00026 1.89777 A24 1.89371 -0.00008 0.00029 -0.00087 -0.00058 1.89313 A25 1.91326 0.00007 0.00226 -0.00060 0.00166 1.91492 A26 1.92557 -0.00011 -0.00247 -0.00079 -0.00326 1.92231 A27 1.91434 0.00001 -0.00017 -0.00038 -0.00056 1.91378 A28 1.89071 0.00009 0.00045 0.00084 0.00128 1.89199 A29 1.89610 -0.00003 0.00024 0.00159 0.00182 1.89792 A30 1.92347 -0.00002 -0.00023 -0.00061 -0.00084 1.92263 A31 1.94797 -0.00029 -0.00380 0.00098 -0.00282 1.94516 D1 1.05609 -0.00007 -0.00545 0.00940 0.00395 1.06004 D2 3.13681 0.00001 -0.00501 0.00956 0.00455 3.14136 D3 -1.02437 -0.00008 -0.00700 0.00805 0.00104 -1.02333 D4 -3.13902 0.00001 -0.00347 0.00873 0.00526 -3.13376 D5 -1.05831 0.00009 -0.00303 0.00890 0.00587 -1.05244 D6 1.06370 0.00000 -0.00502 0.00738 0.00236 1.06606 D7 -1.04951 -0.00004 -0.00493 0.00971 0.00479 -1.04473 D8 1.03120 0.00005 -0.00449 0.00988 0.00539 1.03660 D9 -3.12997 -0.00005 -0.00648 0.00836 0.00188 -3.12809 D10 1.11561 -0.00005 -0.00650 -0.00391 -0.01039 1.10522 D11 -0.98643 -0.00001 -0.00511 -0.00310 -0.00820 -0.99463 D12 -3.07592 -0.00001 -0.00523 -0.00376 -0.00898 -3.08490 D13 -3.12997 -0.00001 -0.00774 -0.00241 -0.01016 -3.14013 D14 1.05117 0.00003 -0.00635 -0.00160 -0.00796 1.04321 D15 -1.03832 0.00003 -0.00647 -0.00226 -0.00874 -1.04706 D16 -1.05886 -0.00013 -0.01079 -0.00066 -0.01146 -1.07032 D17 3.12228 -0.00009 -0.00940 0.00014 -0.00927 3.11302 D18 1.03279 -0.00009 -0.00952 -0.00052 -0.01005 1.02275 D19 -0.22052 -0.00044 -0.01219 -0.01247 -0.02465 -0.24517 D20 -2.41226 0.00001 -0.00647 -0.00969 -0.01617 -2.42843 D21 1.85975 -0.00018 -0.00628 -0.01353 -0.01981 1.83994 D22 1.09165 -0.00006 0.00114 -0.00679 -0.00565 1.08600 D23 -3.09717 0.00002 0.00270 -0.00748 -0.00478 -3.10195 D24 -1.02494 0.00002 0.00312 -0.00540 -0.00228 -1.02722 D25 -3.10227 -0.00008 0.00098 -0.00651 -0.00553 -3.10780 D26 -1.00790 -0.00001 0.00254 -0.00720 -0.00465 -1.01256 D27 1.06434 -0.00001 0.00296 -0.00512 -0.00216 1.06218 D28 -1.00026 -0.00008 0.00123 -0.00681 -0.00558 -1.00584 D29 1.09411 0.00000 0.00279 -0.00750 -0.00471 1.08940 D30 -3.11684 0.00000 0.00321 -0.00542 -0.00221 -3.11905 D31 -3.08772 0.00010 0.00375 0.00143 0.00518 -3.08255 D32 1.10448 0.00003 0.00096 0.00142 0.00238 1.10686 D33 -0.96446 -0.00004 0.00041 -0.00020 0.00022 -0.96424 D34 -0.99650 0.00010 0.00337 0.00181 0.00519 -0.99132 D35 -3.08749 0.00002 0.00058 0.00181 0.00239 -3.08509 D36 1.12676 -0.00005 0.00004 0.00019 0.00023 1.12699 D37 1.10592 0.00011 0.00358 0.00226 0.00584 1.11175 D38 -0.98506 0.00004 0.00079 0.00226 0.00304 -0.98202 D39 -3.05400 -0.00003 0.00024 0.00064 0.00088 -3.05313 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.027530 0.001800 NO RMS Displacement 0.005791 0.001200 NO Predicted change in Energy=-1.941649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140621 -0.206300 2.124668 2 1 0 -0.994360 -0.880883 2.080006 3 1 0 0.692299 -0.694849 2.630470 4 1 0 -0.404453 0.711724 2.652408 5 6 0 -0.896271 0.846259 -0.014918 6 1 0 -1.071165 1.778822 0.530064 7 1 0 -0.513989 1.057448 -1.016857 8 6 0 1.454651 1.069922 0.744189 9 1 0 2.294178 0.565288 1.222930 10 1 0 1.720996 1.335594 -0.279545 11 1 0 1.193573 1.966452 1.307994 12 6 0 0.625634 -1.124942 -0.028178 13 1 0 0.982378 -0.855333 -1.022792 14 1 0 1.407830 -1.651298 0.519072 15 1 0 -0.269933 -1.738979 -0.106667 16 7 0 0.275573 0.137450 0.720884 17 8 0 -1.986873 0.014973 -0.092364 18 1 0 -2.678247 0.279957 0.529352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089003 0.000000 3 H 1.090079 1.783939 0.000000 4 H 1.091277 1.792214 1.783758 0.000000 5 C 2.501342 2.716863 3.449151 2.715624 0.000000 6 H 2.710975 3.079326 3.693313 2.467297 1.094197 7 H 3.406705 3.684894 4.222401 3.687144 1.092988 8 C 2.465636 3.404072 2.693261 2.688099 2.480545 9 H 2.708639 3.693300 2.476919 3.057361 3.433682 10 H 3.409295 4.225329 3.694469 3.674655 2.675735 11 H 2.677290 3.672924 3.013759 2.436284 2.715212 12 C 2.462883 2.669904 2.694037 3.408807 2.490382 13 H 3.404243 3.679062 3.668273 4.229192 2.727736 14 H 2.657754 2.966575 2.425856 3.663245 3.439741 15 H 2.710107 2.458183 3.083507 3.692768 2.661611 16 N 1.503991 2.120600 2.124359 2.126737 1.554681 17 O 2.893586 2.550849 3.885310 3.243963 1.373481 18 H 3.036614 2.566623 4.089685 3.140690 1.947401 6 7 8 9 10 6 H 0.000000 7 H 1.795491 0.000000 8 C 2.632135 2.641398 0.000000 9 H 3.643935 3.625558 1.090254 0.000000 10 H 2.940761 2.369842 1.090665 1.783070 0.000000 11 H 2.401962 3.024399 1.090782 1.783768 1.787858 12 C 3.409194 2.653122 2.470070 2.684434 2.705039 13 H 3.683364 2.428555 2.655535 2.963486 2.428607 14 H 4.232170 3.659204 2.730916 2.488831 3.107633 15 H 3.663649 2.950934 3.404125 3.694879 3.666971 16 N 2.131717 2.118856 1.503420 2.123643 2.127358 17 O 2.082571 2.027518 3.695515 4.512233 3.940478 18 H 2.197569 2.771149 4.213199 5.028665 4.595870 11 12 13 14 15 11 H 0.000000 12 C 3.415352 0.000000 13 H 3.666011 1.090510 0.000000 14 H 3.708965 1.090121 1.786593 0.000000 15 H 4.227687 1.088688 1.785608 1.792798 0.000000 16 N 2.129007 1.509063 2.127345 2.126582 2.122122 17 O 3.985539 2.851091 3.231034 3.830708 2.454472 18 H 4.294362 3.633210 4.134998 4.519500 3.206337 16 17 18 16 N 0.000000 17 O 2.407289 0.000000 18 H 2.963452 0.966823 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 -0.404267 1.512506 0.056572 2 1 0 0.451014 1.885669 -0.504828 3 1 0 -1.329032 1.881587 -0.387116 4 1 0 -0.345156 1.827347 1.099772 5 6 0 0.906404 -0.537638 0.636027 6 1 0 0.874942 -0.235161 1.687115 7 1 0 0.828801 -1.624526 0.550751 8 6 0 -1.570845 -0.541341 0.763798 9 1 0 -2.493281 -0.194777 0.297258 10 1 0 -1.533534 -1.631088 0.739114 11 1 0 -1.524146 -0.188200 1.794777 12 6 0 -0.463164 -0.441327 -1.441715 13 1 0 -0.520902 -1.530036 -1.465993 14 1 0 -1.350226 -0.009940 -1.905817 15 1 0 0.439596 -0.104097 -1.948214 16 7 0 -0.400935 0.009698 -0.002974 17 8 0 2.003772 -0.087913 -0.056779 18 1 0 2.469529 0.605436 0.430133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533408 2.6791457 2.6734425 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8771392596 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394696117 A.U. after 11 cycles Convg = 0.5511D-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 -0.000058875 -0.000078317 0.000145615 2 1 -0.000013901 0.000027080 -0.000033043 3 1 -0.000012558 -0.000052918 -0.000023496 4 1 0.000050724 -0.000026361 0.000020886 5 6 0.000650669 -0.000092843 0.000529078 6 1 0.000010236 0.000023662 -0.000191484 7 1 -0.000010937 -0.000187353 -0.000011343 8 6 0.000106507 0.000051238 0.000048529 9 1 -0.000039726 0.000017334 -0.000033451 10 1 0.000024763 0.000009779 -0.000042376 11 1 -0.000027153 0.000027829 0.000025470 12 6 -0.000049200 0.000041352 -0.000026427 13 1 0.000023020 -0.000013907 -0.000046891 14 1 -0.000025912 0.000037647 0.000004147 15 1 -0.000006427 -0.000037960 0.000054717 16 7 -0.000598486 0.000309996 -0.000337344 17 8 -0.000190173 0.000095985 -0.000168473 18 1 0.000167428 -0.000152245 0.000085885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650669 RMS 0.000170152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000733115 RMS 0.000095502 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 DE= -2.01D-05 DEPred=-1.94D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 5.23D-02 DXNew= 2.0502D+00 1.5702D-01 Trust test= 1.03D+00 RLast= 5.23D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00207 0.00255 0.00288 0.00410 0.00697 Eigenvalues --- 0.04360 0.04910 0.04942 0.05792 0.05814 Eigenvalues --- 0.05847 0.05863 0.05897 0.05916 0.06482 Eigenvalues --- 0.06540 0.08854 0.13741 0.14554 0.14594 Eigenvalues --- 0.15308 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16034 0.16041 0.16156 0.16347 0.16845 Eigenvalues --- 0.21386 0.30395 0.31388 0.31865 0.33797 Eigenvalues --- 0.34043 0.34513 0.34759 0.34759 0.34784 Eigenvalues --- 0.34813 0.34838 0.34841 0.34954 0.35212 Eigenvalues --- 0.36393 0.50108 0.54173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.80576540D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90307 0.57553 -0.14122 -0.64124 0.30386 Iteration 1 RMS(Cart)= 0.00507983 RMS(Int)= 0.00008348 Iteration 2 RMS(Cart)= 0.00008766 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05792 0.00000 -0.00024 0.00015 -0.00009 2.05783 R2 2.05995 0.00001 0.00003 -0.00010 -0.00007 2.05988 R3 2.06221 -0.00003 0.00006 -0.00005 0.00001 2.06222 R4 2.84213 0.00014 0.00060 0.00023 0.00083 2.84296 R5 2.06773 -0.00008 0.00074 -0.00062 0.00012 2.06785 R6 2.06545 -0.00003 -0.00016 -0.00022 -0.00038 2.06507 R7 2.93792 -0.00073 0.00158 -0.00326 -0.00167 2.93625 R8 2.59550 0.00006 0.00015 0.00029 0.00044 2.59594 R9 2.06028 -0.00006 -0.00003 -0.00007 -0.00010 2.06018 R10 2.06106 0.00005 0.00001 0.00009 0.00010 2.06116 R11 2.06128 0.00005 0.00004 0.00004 0.00007 2.06135 R12 2.84105 0.00012 0.00061 0.00007 0.00068 2.84173 R13 2.06077 0.00005 -0.00001 0.00012 0.00010 2.06087 R14 2.06003 -0.00004 0.00001 -0.00007 -0.00006 2.05997 R15 2.05732 0.00002 0.00002 0.00006 0.00008 2.05741 R16 2.85172 -0.00003 -0.00024 0.00004 -0.00020 2.85151 R17 1.82703 -0.00011 0.00034 -0.00015 0.00019 1.82722 A1 1.91817 0.00001 -0.00004 -0.00012 -0.00016 1.91800 A2 1.92987 0.00001 -0.00052 0.00103 0.00052 1.93038 A3 1.89678 -0.00006 0.00176 -0.00170 0.00006 1.89685 A4 1.91491 0.00000 -0.00018 0.00060 0.00042 1.91533 A5 1.90084 -0.00002 -0.00082 0.00029 -0.00053 1.90031 A6 1.90287 0.00005 -0.00019 -0.00014 -0.00033 1.90254 A7 1.92602 -0.00001 -0.00081 0.00047 -0.00034 1.92568 A8 1.84764 0.00012 0.00050 0.00108 0.00155 1.84920 A9 2.00094 0.00005 0.00124 -0.00086 0.00033 2.00127 A10 1.83208 0.00000 -0.00076 0.00075 0.00001 1.83209 A11 1.92088 -0.00003 -0.00318 -0.00148 -0.00466 1.91622 A12 1.92757 -0.00013 0.00312 0.00028 0.00338 1.93096 A13 1.91438 -0.00001 -0.00032 0.00042 0.00010 1.91448 A14 1.91534 0.00001 -0.00049 0.00061 0.00012 1.91546 A15 1.90036 0.00000 0.00047 -0.00042 0.00005 1.90041 A16 1.92134 0.00001 -0.00024 0.00028 0.00004 1.92137 A17 1.90504 0.00002 0.00011 -0.00006 0.00006 1.90510 A18 1.90718 -0.00003 0.00049 -0.00085 -0.00036 1.90682 A19 1.92038 0.00000 -0.00017 0.00017 0.00000 1.92038 A20 1.92068 0.00001 -0.00004 0.00024 0.00021 1.92089 A21 1.89842 0.00005 0.00012 0.00023 0.00035 1.89877 A22 1.93276 0.00000 0.00001 -0.00010 -0.00008 1.93268 A23 1.89777 -0.00006 -0.00019 0.00011 -0.00009 1.89768 A24 1.89313 0.00000 0.00027 -0.00066 -0.00039 1.89274 A25 1.91492 0.00008 0.00104 0.00032 0.00137 1.91628 A26 1.92231 0.00001 -0.00113 0.00016 -0.00097 1.92134 A27 1.91378 -0.00007 0.00019 -0.00080 -0.00061 1.91317 A28 1.89199 -0.00004 -0.00019 0.00032 0.00014 1.89213 A29 1.89792 -0.00005 0.00001 -0.00014 -0.00013 1.89779 A30 1.92263 0.00006 0.00009 0.00015 0.00024 1.92287 A31 1.94516 -0.00001 -0.00138 0.00095 -0.00043 1.94472 D1 1.06004 -0.00004 0.00208 -0.00396 -0.00188 1.05815 D2 3.14136 -0.00002 0.00181 -0.00327 -0.00146 3.13990 D3 -1.02333 0.00001 0.00132 -0.00350 -0.00219 -1.02551 D4 -3.13376 -0.00006 0.00258 -0.00494 -0.00235 -3.13612 D5 -1.05244 -0.00005 0.00231 -0.00424 -0.00193 -1.05437 D6 1.06606 -0.00001 0.00182 -0.00448 -0.00266 1.06340 D7 -1.04473 -0.00005 0.00176 -0.00412 -0.00235 -1.04708 D8 1.03660 -0.00004 0.00149 -0.00342 -0.00193 1.03467 D9 -3.12809 0.00000 0.00100 -0.00365 -0.00265 -3.13074 D10 1.10522 0.00007 -0.00092 0.00422 0.00331 1.10853 D11 -0.99463 0.00003 -0.00006 0.00364 0.00359 -0.99103 D12 -3.08490 0.00001 -0.00007 0.00335 0.00330 -3.08160 D13 -3.14013 0.00012 -0.00196 0.00558 0.00362 -3.13651 D14 1.04321 0.00008 -0.00109 0.00500 0.00390 1.04711 D15 -1.04706 0.00005 -0.00110 0.00471 0.00361 -1.04345 D16 -1.07032 0.00002 -0.00456 0.00440 -0.00017 -1.07049 D17 3.11302 -0.00003 -0.00370 0.00382 0.00012 3.11313 D18 1.02275 -0.00005 -0.00371 0.00354 -0.00018 1.02257 D19 -0.24517 -0.00016 -0.02748 -0.01021 -0.03769 -0.28285 D20 -2.42843 -0.00016 -0.02469 -0.00898 -0.03369 -2.46212 D21 1.83994 -0.00006 -0.02376 -0.00919 -0.03293 1.80701 D22 1.08600 -0.00004 0.00391 -0.00174 0.00217 1.08816 D23 -3.10195 0.00004 0.00439 -0.00105 0.00334 -3.09861 D24 -1.02722 0.00000 0.00435 -0.00094 0.00341 -1.02381 D25 -3.10780 -0.00004 0.00386 -0.00151 0.00235 -3.10544 D26 -1.01256 0.00005 0.00435 -0.00082 0.00353 -1.00903 D27 1.06218 0.00000 0.00430 -0.00071 0.00359 1.06577 D28 -1.00584 -0.00004 0.00394 -0.00172 0.00221 -1.00362 D29 1.08940 0.00005 0.00442 -0.00103 0.00339 1.09279 D30 -3.11905 0.00000 0.00437 -0.00092 0.00345 -3.11559 D31 -3.08255 0.00001 0.00252 -0.00644 -0.00392 -3.08647 D32 1.10686 -0.00002 0.00113 -0.00627 -0.00514 1.10172 D33 -0.96424 0.00002 0.00130 -0.00667 -0.00537 -0.96961 D34 -0.99132 0.00000 0.00227 -0.00603 -0.00376 -0.99508 D35 -3.08509 -0.00003 0.00088 -0.00587 -0.00498 -3.09008 D36 1.12699 0.00001 0.00105 -0.00626 -0.00522 1.12177 D37 1.11175 -0.00003 0.00233 -0.00648 -0.00415 1.10761 D38 -0.98202 -0.00006 0.00094 -0.00631 -0.00537 -0.98739 D39 -3.05313 -0.00002 0.00111 -0.00671 -0.00560 -3.05872 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.023872 0.001800 NO RMS Displacement 0.005083 0.001200 NO Predicted change in Energy=-1.114657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142407 -0.205863 2.124134 2 1 0 -0.997476 -0.878656 2.079081 3 1 0 0.689695 -0.696855 2.628840 4 1 0 -0.403810 0.712521 2.652468 5 6 0 -0.895040 0.847320 -0.017177 6 1 0 -1.069112 1.782188 0.524234 7 1 0 -0.512423 1.054625 -1.019581 8 6 0 1.454446 1.070132 0.745601 9 1 0 2.293798 0.563754 1.222682 10 1 0 1.720567 1.338581 -0.277523 11 1 0 1.193764 1.965178 1.312019 12 6 0 0.624670 -1.124417 -0.028156 13 1 0 0.978210 -0.855845 -1.024254 14 1 0 1.409198 -1.648659 0.517717 15 1 0 -0.270225 -1.739978 -0.102911 16 7 0 0.274492 0.138245 0.720177 17 8 0 -1.988564 0.019878 -0.098619 18 1 0 -2.668583 0.269155 0.541985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088955 0.000000 3 H 1.090044 1.783770 0.000000 4 H 1.091282 1.792500 1.783999 0.000000 5 C 2.502172 2.717312 3.449242 2.717808 0.000000 6 H 2.714923 3.082656 3.697083 2.473094 1.094259 7 H 3.407152 3.684366 4.221817 3.689549 1.092788 8 C 2.465453 3.404096 2.693265 2.686474 2.480234 9 H 2.709247 3.694110 2.477814 3.056715 3.433125 10 H 3.409389 4.225811 3.694948 3.672843 2.674046 11 H 2.675501 3.671146 3.012395 2.432735 2.716518 12 C 2.462621 2.670619 2.691963 3.408498 2.489455 13 H 3.404498 3.678932 3.667916 4.229425 2.724709 14 H 2.658893 2.970327 2.424965 3.663240 3.438828 15 H 2.707319 2.455984 3.077663 3.691166 2.663054 16 N 1.504431 2.120993 2.124331 2.126884 1.553797 17 O 2.898256 2.555777 3.889191 3.249566 1.373713 18 H 3.018344 2.544156 4.070156 3.127285 1.947406 6 7 8 9 10 6 H 0.000000 7 H 1.795164 0.000000 8 C 2.631420 2.642855 0.000000 9 H 3.644389 3.625406 1.090200 0.000000 10 H 2.936309 2.370132 1.090719 1.783134 0.000000 11 H 2.403060 3.029280 1.090821 1.783829 1.787957 12 C 3.409162 2.650307 2.470481 2.683376 2.707311 13 H 3.680836 2.423201 2.658679 2.965595 2.433969 14 H 4.232348 3.655634 2.728701 2.484807 3.106922 15 H 3.665676 2.951059 3.404582 3.693046 3.670322 16 N 2.132185 2.117957 1.503779 2.123950 2.127756 17 O 2.083044 2.024318 3.697305 4.514450 3.940639 18 H 2.201792 2.775694 4.205044 5.017506 4.591286 11 12 13 14 15 11 H 0.000000 12 C 3.415485 0.000000 13 H 3.669169 1.090565 0.000000 14 H 3.706366 1.090088 1.786612 0.000000 15 H 4.227703 1.088733 1.785820 1.792757 0.000000 16 N 2.129089 1.508955 2.127551 2.126399 2.121771 17 O 3.987644 2.853658 3.228844 3.835188 2.459634 18 H 4.288026 3.621135 4.125267 4.506317 3.194468 16 17 18 16 N 0.000000 17 O 2.409535 0.000000 18 H 2.951369 0.966923 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 -0.406950 1.508953 0.117785 2 1 0 0.448769 1.906216 -0.426044 3 1 0 -1.331383 1.893469 -0.313222 4 1 0 -0.351218 1.781001 1.173142 5 6 0 0.906346 -0.562417 0.613310 6 1 0 0.874230 -0.307225 1.676912 7 1 0 0.831410 -1.644450 0.479995 8 6 0 -1.570587 -0.573427 0.740762 9 1 0 -2.493106 -0.211377 0.286432 10 1 0 -1.530658 -1.661405 0.674603 11 1 0 -1.525948 -0.259687 1.784536 12 6 0 -0.461836 -0.382177 -1.458641 13 1 0 -0.513341 -1.469302 -1.528206 14 1 0 -1.351819 0.063010 -1.903647 15 1 0 0.438440 -0.018700 -1.951313 16 7 0 -0.400532 0.009365 -0.002660 17 8 0 2.006483 -0.086196 -0.057511 18 1 0 2.454652 0.606866 0.446224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526953 2.6780408 2.6715670 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8510412556 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394708758 A.U. after 10 cycles Convg = 0.1882D-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 -0.000017269 0.000104375 -0.000214517 2 1 -0.000033416 -0.000035095 0.000017196 3 1 -0.000043576 -0.000024518 0.000076862 4 1 0.000014613 -0.000089275 0.000117806 5 6 0.000013915 0.000008486 0.000005931 6 1 0.000059691 -0.000078746 -0.000051442 7 1 0.000043051 -0.000035602 0.000021078 8 6 -0.000038697 0.000085782 -0.000006379 9 1 -0.000033594 -0.000002001 -0.000009003 10 1 0.000029199 -0.000053203 -0.000040384 11 1 -0.000000239 0.000028894 -0.000039802 12 6 -0.000032085 -0.000021267 -0.000022922 13 1 0.000019306 0.000003571 0.000011797 14 1 -0.000033964 0.000014764 0.000009249 15 1 0.000021823 0.000005342 -0.000057317 16 7 -0.000179883 0.000041223 -0.000007170 17 8 0.000175720 0.000089818 0.000283223 18 1 0.000035407 -0.000042548 -0.000094207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283223 RMS 0.000074216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000354422 RMS 0.000074127 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.26D-05 DEPred=-1.11D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 6.41D-02 DXNew= 2.0502D+00 1.9221D-01 Trust test= 1.13D+00 RLast= 6.41D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00202 0.00280 0.00380 0.00475 0.00692 Eigenvalues --- 0.04383 0.04880 0.04952 0.05795 0.05817 Eigenvalues --- 0.05853 0.05888 0.05898 0.05933 0.06479 Eigenvalues --- 0.06498 0.08728 0.13772 0.14593 0.14796 Eigenvalues --- 0.15493 0.15997 0.16000 0.16001 0.16015 Eigenvalues --- 0.16034 0.16077 0.16242 0.16472 0.16841 Eigenvalues --- 0.20627 0.30328 0.31383 0.31831 0.33709 Eigenvalues --- 0.34033 0.34408 0.34759 0.34760 0.34781 Eigenvalues --- 0.34816 0.34838 0.34842 0.34923 0.35223 Eigenvalues --- 0.36006 0.49696 0.54082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01253129D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91623 0.10769 -0.20785 0.11031 0.07362 Iteration 1 RMS(Cart)= 0.00295201 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05783 0.00005 0.00007 -0.00006 0.00001 2.05783 R2 2.05988 0.00002 0.00002 0.00001 0.00002 2.05991 R3 2.06222 -0.00002 -0.00003 -0.00002 -0.00005 2.06218 R4 2.84296 0.00003 -0.00029 0.00051 0.00023 2.84319 R5 2.06785 -0.00010 -0.00024 0.00004 -0.00019 2.06766 R6 2.06507 -0.00001 0.00003 0.00005 0.00009 2.06515 R7 2.93625 -0.00035 -0.00004 -0.00137 -0.00141 2.93484 R8 2.59594 -0.00020 -0.00028 0.00033 0.00005 2.59599 R9 2.06018 -0.00003 0.00001 -0.00009 -0.00008 2.06010 R10 2.06116 0.00003 0.00002 0.00005 0.00006 2.06123 R11 2.06135 0.00000 -0.00002 0.00005 0.00002 2.06137 R12 2.84173 0.00000 -0.00024 0.00028 0.00004 2.84177 R13 2.06087 0.00000 -0.00001 0.00001 0.00001 2.06088 R14 2.05997 -0.00003 0.00000 -0.00008 -0.00008 2.05989 R15 2.05741 -0.00002 0.00001 -0.00001 0.00000 2.05740 R16 2.85151 0.00002 -0.00003 0.00028 0.00025 2.85176 R17 1.82722 -0.00010 -0.00013 -0.00003 -0.00017 1.82705 A1 1.91800 -0.00006 -0.00001 -0.00031 -0.00031 1.91769 A2 1.93038 -0.00007 -0.00003 -0.00008 -0.00010 1.93028 A3 1.89685 -0.00002 -0.00034 0.00007 -0.00028 1.89657 A4 1.91533 -0.00013 -0.00011 -0.00037 -0.00048 1.91485 A5 1.90031 0.00009 0.00027 -0.00005 0.00022 1.90053 A6 1.90254 0.00020 0.00022 0.00074 0.00097 1.90351 A7 1.92568 -0.00001 0.00034 -0.00035 0.00000 1.92568 A8 1.84920 0.00006 -0.00031 0.00075 0.00045 1.84965 A9 2.00127 0.00008 0.00002 0.00010 0.00014 2.00141 A10 1.83209 0.00001 0.00002 -0.00013 -0.00012 1.83197 A11 1.91622 0.00013 0.00115 -0.00039 0.00077 1.91699 A12 1.93096 -0.00030 -0.00134 0.00004 -0.00130 1.92966 A13 1.91448 0.00000 -0.00002 -0.00008 -0.00009 1.91439 A14 1.91546 0.00001 0.00010 0.00013 0.00023 1.91569 A15 1.90041 -0.00002 -0.00008 -0.00009 -0.00016 1.90024 A16 1.92137 0.00001 0.00005 0.00005 0.00009 1.92147 A17 1.90510 -0.00004 -0.00006 -0.00025 -0.00031 1.90478 A18 1.90682 0.00004 0.00001 0.00023 0.00024 1.90706 A19 1.92038 0.00001 0.00002 -0.00009 -0.00007 1.92032 A20 1.92089 -0.00002 0.00000 -0.00010 -0.00009 1.92080 A21 1.89877 -0.00002 -0.00005 0.00005 0.00000 1.89878 A22 1.93268 0.00000 0.00000 -0.00005 -0.00006 1.93262 A23 1.89768 -0.00003 0.00006 -0.00016 -0.00010 1.89758 A24 1.89274 0.00007 -0.00004 0.00036 0.00032 1.89306 A25 1.91628 -0.00003 -0.00047 0.00074 0.00027 1.91656 A26 1.92134 0.00010 0.00064 0.00007 0.00071 1.92205 A27 1.91317 -0.00003 0.00000 -0.00017 -0.00017 1.91300 A28 1.89213 -0.00004 0.00007 -0.00048 -0.00041 1.89172 A29 1.89779 0.00003 -0.00024 0.00002 -0.00022 1.89757 A30 1.92287 -0.00003 -0.00001 -0.00019 -0.00020 1.92267 A31 1.94472 0.00008 0.00044 -0.00015 0.00029 1.94501 D1 1.05815 0.00001 -0.00195 0.00082 -0.00113 1.05702 D2 3.13990 0.00000 -0.00176 0.00073 -0.00103 3.13887 D3 -1.02551 0.00002 -0.00137 0.00044 -0.00093 -1.02644 D4 -3.13612 -0.00002 -0.00201 0.00046 -0.00155 -3.13766 D5 -1.05437 -0.00003 -0.00182 0.00038 -0.00144 -1.05581 D6 1.06340 -0.00002 -0.00142 0.00008 -0.00134 1.06206 D7 -1.04708 -0.00001 -0.00185 0.00042 -0.00142 -1.04850 D8 1.03467 -0.00002 -0.00166 0.00034 -0.00132 1.03335 D9 -3.13074 -0.00001 -0.00126 0.00004 -0.00122 -3.13196 D10 1.10853 0.00005 -0.00043 0.00461 0.00418 1.11271 D11 -0.99103 -0.00003 -0.00096 0.00437 0.00340 -0.98763 D12 -3.08160 0.00001 -0.00085 0.00486 0.00401 -3.07759 D13 -3.13651 0.00008 -0.00016 0.00448 0.00433 -3.13218 D14 1.04711 -0.00001 -0.00070 0.00424 0.00355 1.05066 D15 -1.04345 0.00004 -0.00058 0.00474 0.00415 -1.03930 D16 -1.07049 0.00009 0.00054 0.00397 0.00451 -1.06598 D17 3.11313 0.00001 0.00000 0.00373 0.00373 3.11686 D18 1.02257 0.00005 0.00011 0.00422 0.00433 1.02690 D19 -0.28285 0.00009 0.00906 0.00013 0.00918 -0.27367 D20 -2.46212 -0.00007 0.00761 0.00084 0.00846 -2.45366 D21 1.80701 0.00001 0.00771 0.00120 0.00890 1.81591 D22 1.08816 0.00000 -0.00175 -0.00272 -0.00446 1.08370 D23 -3.09861 0.00000 -0.00190 -0.00206 -0.00396 -3.10257 D24 -1.02381 -0.00001 -0.00215 -0.00243 -0.00459 -1.02840 D25 -3.10544 -0.00003 -0.00185 -0.00301 -0.00486 -3.11030 D26 -1.00903 -0.00003 -0.00200 -0.00235 -0.00435 -1.01338 D27 1.06577 -0.00004 -0.00226 -0.00272 -0.00498 1.06079 D28 -1.00362 -0.00002 -0.00183 -0.00296 -0.00479 -1.00841 D29 1.09279 -0.00003 -0.00198 -0.00230 -0.00428 1.08851 D30 -3.11559 -0.00004 -0.00224 -0.00268 -0.00491 -3.12051 D31 -3.08647 -0.00002 0.00210 0.00053 0.00263 -3.08384 D32 1.10172 0.00002 0.00282 -0.00029 0.00253 1.10425 D33 -0.96961 0.00007 0.00288 0.00039 0.00328 -0.96634 D34 -0.99508 -0.00004 0.00213 0.00036 0.00249 -0.99259 D35 -3.09008 0.00000 0.00285 -0.00046 0.00239 -3.08768 D36 1.12177 0.00006 0.00292 0.00022 0.00314 1.12491 D37 1.10761 -0.00002 0.00214 0.00041 0.00255 1.11016 D38 -0.98739 0.00002 0.00286 -0.00041 0.00245 -0.98493 D39 -3.05872 0.00007 0.00293 0.00027 0.00320 -3.05552 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.011553 0.001800 NO RMS Displacement 0.002949 0.001200 NO Predicted change in Energy=-1.793365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142302 -0.207183 2.124114 2 1 0 -0.997532 -0.879724 2.078255 3 1 0 0.689506 -0.699264 2.628271 4 1 0 -0.403333 0.710193 2.654328 5 6 0 -0.894787 0.846507 -0.016676 6 1 0 -1.067190 1.783012 0.522228 7 1 0 -0.513419 1.050562 -1.020271 8 6 0 1.453767 1.070977 0.745377 9 1 0 2.292230 0.566583 1.226015 10 1 0 1.722045 1.335764 -0.278174 11 1 0 1.191338 1.967939 1.307965 12 6 0 0.625451 -1.123934 -0.028773 13 1 0 0.981430 -0.854461 -1.023762 14 1 0 1.408437 -1.649207 0.518238 15 1 0 -0.269516 -1.739035 -0.106365 16 7 0 0.274466 0.138219 0.720308 17 8 0 -1.988724 0.019086 -0.093022 18 1 0 -2.670666 0.275269 0.542662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088959 0.000000 3 H 1.090056 1.783586 0.000000 4 H 1.091257 1.792420 1.783688 0.000000 5 C 2.501894 2.716462 3.448932 2.719259 0.000000 6 H 2.717044 3.084840 3.699066 2.477398 1.094158 7 H 3.406876 3.682558 4.221466 3.691971 1.092833 8 C 2.466180 3.404506 2.695020 2.687579 2.479277 9 H 2.707811 3.693324 2.477380 3.053975 3.432158 10 H 3.409907 4.225783 3.695253 3.675343 2.674988 11 H 2.678778 3.673375 3.018114 2.436718 2.713706 12 C 2.462681 2.670820 2.691529 3.409025 2.488756 13 H 3.404536 3.679597 3.666967 4.230137 2.725381 14 H 2.657642 2.968912 2.423116 3.662261 3.437958 15 H 2.708836 2.457842 3.078812 3.692973 2.661585 16 N 1.504550 2.120897 2.124607 2.127675 1.553051 17 O 2.894160 2.550444 3.885148 3.246387 1.373737 18 H 3.020989 2.547829 4.073111 3.128753 1.947542 6 7 8 9 10 6 H 0.000000 7 H 1.795118 0.000000 8 C 2.629070 2.643435 0.000000 9 H 3.641526 3.626527 1.090159 0.000000 10 H 2.936069 2.372624 1.090753 1.783069 0.000000 11 H 2.398443 3.027947 1.090832 1.783949 1.788053 12 C 3.408661 2.647362 2.470435 2.685237 2.704595 13 H 3.680107 2.421507 2.657116 2.966321 2.429299 14 H 4.231887 3.653668 2.730026 2.488325 3.105265 15 H 3.665546 2.945600 3.404605 3.695085 3.667454 16 N 2.131811 2.117250 1.503801 2.123819 2.127572 17 O 2.083073 2.024910 3.695961 4.512890 3.941792 18 H 2.201101 2.774447 4.205377 5.018184 4.592856 11 12 13 14 15 11 H 0.000000 12 C 3.415667 0.000000 13 H 3.667009 1.090568 0.000000 14 H 3.708712 1.090046 1.786539 0.000000 15 H 4.228011 1.088731 1.785764 1.792686 0.000000 16 N 2.129289 1.509087 2.127672 2.126408 2.122118 17 O 3.984168 2.853863 3.232827 3.833737 2.459033 18 H 4.285546 3.626112 4.131316 4.510353 3.200652 16 17 18 16 N 0.000000 17 O 2.407847 0.000000 18 H 2.953666 0.966834 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 -0.403285 1.507104 0.144273 2 1 0 0.453362 1.911540 -0.392773 3 1 0 -1.326637 1.901426 -0.280172 4 1 0 -0.347140 1.761651 1.203941 5 6 0 0.905341 -0.575632 0.601637 6 1 0 0.873558 -0.343078 1.670323 7 1 0 0.829558 -1.654579 0.445383 8 6 0 -1.570490 -0.584363 0.732015 9 1 0 -2.492760 -0.209189 0.288046 10 1 0 -1.534840 -1.670820 0.642110 11 1 0 -1.521760 -0.293456 1.782212 12 6 0 -0.463972 -0.356114 -1.464930 13 1 0 -0.520661 -1.441606 -1.553429 14 1 0 -1.352056 0.100892 -1.901567 15 1 0 0.437697 0.011573 -1.951896 16 7 0 -0.400292 0.009708 -0.002241 17 8 0 2.005010 -0.084983 -0.059531 18 1 0 2.458074 0.591579 0.461782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519713 2.6799051 2.6730480 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8839938407 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=66092392. SCF Done: E(RB3LYP) = -289.394713859 A.U. after 9 cycles Convg = 0.2818D-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 -0.000013528 0.000021081 -0.000177914 2 1 -0.000036933 0.000005055 0.000013472 3 1 -0.000002622 0.000007761 0.000029089 4 1 -0.000000552 -0.000027551 0.000045283 5 6 -0.000026743 -0.000048727 -0.000012836 6 1 0.000019034 -0.000040550 -0.000025740 7 1 0.000012972 0.000024910 0.000022112 8 6 -0.000000139 0.000024864 0.000000006 9 1 0.000007214 0.000002385 0.000001602 10 1 0.000015120 -0.000032005 -0.000009962 11 1 0.000009948 -0.000010115 -0.000025525 12 6 0.000010217 -0.000037232 -0.000012630 13 1 0.000015345 0.000023219 0.000034097 14 1 -0.000015527 0.000000204 0.000011175 15 1 -0.000007616 0.000026258 -0.000012200 16 7 -0.000051942 0.000038028 0.000044653 17 8 0.000028607 0.000058716 0.000100578 18 1 0.000037144 -0.000036301 -0.000025259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177914 RMS 0.000037605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125928 RMS 0.000032488 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -5.10D-06 DEPred=-1.79D-06 R= 2.84D+00 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 2.0502D+00 7.7187D-02 Trust test= 2.84D+00 RLast= 2.57D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00214 0.00287 0.00330 0.00382 0.00710 Eigenvalues --- 0.04360 0.04812 0.05048 0.05794 0.05813 Eigenvalues --- 0.05840 0.05863 0.05911 0.05991 0.06480 Eigenvalues --- 0.06605 0.08652 0.13809 0.14482 0.15019 Eigenvalues --- 0.15473 0.15721 0.15997 0.16001 0.16009 Eigenvalues --- 0.16045 0.16092 0.16143 0.16553 0.16807 Eigenvalues --- 0.20283 0.29816 0.31460 0.31687 0.32657 Eigenvalues --- 0.33975 0.34081 0.34757 0.34759 0.34787 Eigenvalues --- 0.34811 0.34834 0.34842 0.34918 0.35224 Eigenvalues --- 0.35330 0.47953 0.53867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.43814168D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19501 -0.24462 0.13502 -0.16428 0.07887 Iteration 1 RMS(Cart)= 0.00158087 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05783 0.00002 0.00003 0.00003 0.00006 2.05789 R2 2.05991 0.00001 0.00002 0.00002 0.00003 2.05994 R3 2.06218 0.00000 -0.00001 0.00002 0.00001 2.06219 R4 2.84319 -0.00007 -0.00009 -0.00024 -0.00033 2.84286 R5 2.06766 -0.00005 -0.00009 -0.00005 -0.00014 2.06752 R6 2.06515 -0.00001 -0.00006 0.00001 -0.00005 2.06511 R7 2.93484 -0.00010 0.00021 -0.00029 -0.00008 2.93476 R8 2.59599 -0.00007 -0.00026 0.00006 -0.00020 2.59579 R9 2.06010 0.00000 0.00000 0.00002 0.00001 2.06011 R10 2.06123 0.00001 0.00003 -0.00002 0.00001 2.06123 R11 2.06137 -0.00002 -0.00001 -0.00003 -0.00005 2.06133 R12 2.84177 0.00002 -0.00008 0.00011 0.00003 2.84180 R13 2.06088 -0.00002 -0.00001 -0.00004 -0.00005 2.06083 R14 2.05989 -0.00001 -0.00001 -0.00001 -0.00002 2.05987 R15 2.05740 -0.00001 -0.00001 0.00001 0.00000 2.05740 R16 2.85176 -0.00002 -0.00008 0.00006 -0.00002 2.85174 R17 1.82705 -0.00005 -0.00003 -0.00007 -0.00010 1.82695 A1 1.91769 -0.00001 -0.00019 0.00013 -0.00007 1.91762 A2 1.93028 -0.00004 -0.00005 -0.00008 -0.00014 1.93014 A3 1.89657 0.00001 -0.00001 0.00006 0.00005 1.89662 A4 1.91485 -0.00005 -0.00019 -0.00014 -0.00032 1.91453 A5 1.90053 0.00002 0.00014 -0.00002 0.00012 1.90065 A6 1.90351 0.00007 0.00031 0.00006 0.00037 1.90388 A7 1.92568 -0.00002 0.00012 -0.00019 -0.00007 1.92561 A8 1.84965 0.00001 -0.00011 -0.00002 -0.00013 1.84952 A9 2.00141 0.00003 0.00009 -0.00015 -0.00006 2.00135 A10 1.83197 0.00004 -0.00007 0.00022 0.00015 1.83212 A11 1.91699 0.00006 0.00001 0.00019 0.00019 1.91719 A12 1.92966 -0.00013 -0.00006 -0.00003 -0.00009 1.92957 A13 1.91439 -0.00001 -0.00008 -0.00005 -0.00013 1.91426 A14 1.91569 0.00000 0.00006 -0.00003 0.00004 1.91573 A15 1.90024 0.00001 0.00002 0.00008 0.00010 1.90035 A16 1.92147 0.00001 0.00002 0.00003 0.00005 1.92152 A17 1.90478 -0.00002 -0.00011 -0.00007 -0.00018 1.90461 A18 1.90706 0.00002 0.00008 0.00003 0.00012 1.90718 A19 1.92032 0.00002 -0.00002 0.00004 0.00002 1.92034 A20 1.92080 0.00002 -0.00002 0.00017 0.00016 1.92096 A21 1.89878 -0.00004 -0.00006 -0.00016 -0.00022 1.89856 A22 1.93262 0.00001 0.00004 0.00003 0.00007 1.93270 A23 1.89758 0.00000 0.00002 0.00003 0.00005 1.89763 A24 1.89306 -0.00001 0.00004 -0.00014 -0.00010 1.89296 A25 1.91656 -0.00006 -0.00013 -0.00024 -0.00037 1.91619 A26 1.92205 0.00005 0.00031 0.00015 0.00046 1.92250 A27 1.91300 0.00000 0.00000 -0.00016 -0.00016 1.91284 A28 1.89172 0.00002 -0.00002 0.00027 0.00024 1.89197 A29 1.89757 0.00002 -0.00008 0.00004 -0.00004 1.89753 A30 1.92267 -0.00005 -0.00009 -0.00005 -0.00014 1.92253 A31 1.94501 0.00003 0.00028 -0.00007 0.00021 1.94522 D1 1.05702 -0.00002 0.00008 -0.00122 -0.00114 1.05588 D2 3.13887 0.00001 0.00017 -0.00096 -0.00079 3.13808 D3 -1.02644 -0.00001 0.00025 -0.00103 -0.00077 -1.02722 D4 -3.13766 -0.00001 -0.00008 -0.00105 -0.00112 -3.13878 D5 -1.05581 0.00001 0.00001 -0.00078 -0.00077 -1.05658 D6 1.06206 0.00000 0.00010 -0.00085 -0.00075 1.06131 D7 -1.04850 -0.00002 -0.00004 -0.00119 -0.00123 -1.04973 D8 1.03335 0.00001 0.00005 -0.00092 -0.00088 1.03247 D9 -3.13196 -0.00001 0.00014 -0.00099 -0.00086 -3.13282 D10 1.11271 0.00001 0.00109 0.00011 0.00120 1.11391 D11 -0.98763 -0.00003 0.00080 -0.00009 0.00072 -0.98691 D12 -3.07759 0.00000 0.00097 -0.00021 0.00076 -3.07683 D13 -3.13218 0.00002 0.00115 -0.00001 0.00114 -3.13104 D14 1.05066 -0.00003 0.00086 -0.00021 0.00065 1.05132 D15 -1.03930 0.00000 0.00103 -0.00033 0.00070 -1.03860 D16 -1.06598 0.00004 0.00109 0.00032 0.00141 -1.06457 D17 3.11686 0.00000 0.00080 0.00012 0.00092 3.11779 D18 1.02690 0.00003 0.00097 0.00000 0.00097 1.02787 D19 -0.27367 0.00002 -0.00258 0.00056 -0.00202 -0.27569 D20 -2.45366 -0.00003 -0.00282 0.00078 -0.00205 -2.45571 D21 1.81591 -0.00004 -0.00271 0.00042 -0.00229 1.81362 D22 1.08370 0.00001 -0.00184 0.00015 -0.00169 1.08201 D23 -3.10257 -0.00002 -0.00182 0.00010 -0.00172 -3.10428 D24 -1.02840 0.00000 -0.00198 0.00029 -0.00170 -1.03009 D25 -3.11030 0.00000 -0.00198 0.00009 -0.00189 -3.11219 D26 -1.01338 -0.00003 -0.00196 0.00005 -0.00192 -1.01530 D27 1.06079 -0.00001 -0.00213 0.00023 -0.00190 1.05889 D28 -1.00841 0.00000 -0.00198 0.00011 -0.00187 -1.01028 D29 1.08851 -0.00003 -0.00196 0.00007 -0.00189 1.08661 D30 -3.12051 -0.00001 -0.00212 0.00025 -0.00187 -3.12238 D31 -3.08384 -0.00002 0.00325 -0.00040 0.00285 -3.08099 D32 1.10425 0.00004 0.00345 -0.00003 0.00342 1.10767 D33 -0.96634 0.00002 0.00358 -0.00036 0.00322 -0.96311 D34 -0.99259 -0.00003 0.00320 -0.00043 0.00278 -0.98981 D35 -3.08768 0.00003 0.00340 -0.00006 0.00335 -3.08434 D36 1.12491 0.00002 0.00353 -0.00038 0.00315 1.12806 D37 1.11016 -0.00001 0.00328 -0.00045 0.00284 1.11300 D38 -0.98493 0.00004 0.00348 -0.00008 0.00341 -0.98153 D39 -3.05552 0.00003 0.00361 -0.00040 0.00321 -3.05231 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006136 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy=-6.378673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142547 -0.207305 2.123612 2 1 0 -0.998267 -0.879249 2.077416 3 1 0 0.688822 -0.700205 2.627731 4 1 0 -0.402988 0.709801 2.654596 5 6 0 -0.895004 0.846333 -0.016624 6 1 0 -1.066930 1.783097 0.521835 7 1 0 -0.514271 1.049849 -1.020543 8 6 0 1.453817 1.071244 0.745108 9 1 0 2.291893 0.567605 1.227226 10 1 0 1.723062 1.334375 -0.278621 11 1 0 1.190898 1.969069 1.306041 12 6 0 0.625701 -1.123650 -0.028939 13 1 0 0.984677 -0.853708 -1.022696 14 1 0 1.406516 -1.650468 0.519669 15 1 0 -0.269992 -1.737330 -0.109323 16 7 0 0.274541 0.138426 0.720170 17 8 0 -1.988995 0.019030 -0.091583 18 1 0 -2.669733 0.274391 0.545643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088991 0.000000 3 H 1.090074 1.783585 0.000000 4 H 1.091263 1.792365 1.783504 0.000000 5 C 2.501391 2.715383 3.448608 2.719584 0.000000 6 H 2.716960 3.084256 3.699223 2.478195 1.094085 7 H 3.406512 3.681443 4.221377 3.692514 1.092808 8 C 2.466443 3.404730 2.695833 2.687845 2.479472 9 H 2.707488 3.693422 2.477618 3.052866 3.432370 10 H 3.409985 4.225716 3.695409 3.676132 2.676022 11 H 2.680131 3.674287 3.020591 2.438203 2.713110 12 C 2.462391 2.670906 2.690945 3.408974 2.488681 13 H 3.404075 3.680138 3.665612 4.229970 2.726815 14 H 2.656115 2.967210 2.421159 3.661022 3.437822 15 H 2.709838 2.459373 3.080004 3.693966 2.659802 16 N 1.504374 2.120807 2.124551 2.127796 1.553008 17 O 2.892695 2.548138 3.883642 3.245624 1.373632 18 H 3.018060 2.543819 4.069990 3.126563 1.947543 6 7 8 9 10 6 H 0.000000 7 H 1.794997 0.000000 8 C 2.628831 2.644116 0.000000 9 H 3.640974 3.627613 1.090166 0.000000 10 H 2.937028 2.374249 1.090758 1.782998 0.000000 11 H 2.397364 3.027467 1.090807 1.783957 1.788068 12 C 3.408450 2.647057 2.470321 2.685979 2.703410 13 H 3.680680 2.422886 2.655309 2.964977 2.426224 14 H 4.231703 3.654228 2.731443 2.490858 3.105923 15 H 3.664270 2.942509 3.404359 3.696261 3.665556 16 N 2.131625 2.117309 1.503816 2.123913 2.127461 17 O 2.082886 2.024936 3.695965 4.512891 3.942649 18 H 2.201303 2.774939 4.204572 5.016798 4.593432 11 12 13 14 15 11 H 0.000000 12 C 3.415630 0.000000 13 H 3.665189 1.090544 0.000000 14 H 3.710245 1.090036 1.786523 0.000000 15 H 4.227866 1.088730 1.785842 1.792723 0.000000 16 N 2.129368 1.509077 2.127488 2.126431 2.122037 17 O 3.983431 2.854169 3.235949 3.832799 2.457659 18 H 4.284228 3.625541 4.133643 4.507944 3.199180 16 17 18 16 N 0.000000 17 O 2.407653 0.000000 18 H 2.952574 0.966783 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 -0.401361 1.506065 0.154255 2 1 0 0.456159 1.912898 -0.379644 3 1 0 -1.323914 1.904546 -0.268082 4 1 0 -0.345575 1.753984 1.215518 5 6 0 0.905035 -0.580542 0.597379 6 1 0 0.873315 -0.355830 1.667669 7 1 0 0.828856 -1.658272 0.433293 8 6 0 -1.570963 -0.588156 0.728371 9 1 0 -2.493015 -0.207849 0.288317 10 1 0 -1.537233 -1.673886 0.629342 11 1 0 -1.520857 -0.306089 1.780886 12 6 0 -0.464770 -0.346085 -1.467130 13 1 0 -0.525815 -1.430728 -1.562569 14 1 0 -1.350791 0.117307 -1.901197 15 1 0 0.438657 0.021180 -1.951145 16 7 0 -0.400334 0.009832 -0.002041 17 8 0 2.004739 -0.085297 -0.060077 18 1 0 2.456996 0.588598 0.465277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525837 2.6803401 2.6733692 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8995364113 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=66092392. SCF Done: E(RB3LYP) = -289.394715223 A.U. after 8 cycles Convg = 0.3655D-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 0.000002027 0.000007282 -0.000044834 2 1 -0.000004956 0.000007760 0.000011449 3 1 -0.000006291 0.000009865 0.000014926 4 1 -0.000009750 -0.000008080 0.000017673 5 6 0.000009588 -0.000007668 0.000010198 6 1 0.000007641 0.000006538 -0.000001907 7 1 -0.000002900 0.000015837 0.000003460 8 6 -0.000007600 0.000009599 -0.000003186 9 1 -0.000000883 -0.000008164 0.000005713 10 1 0.000003214 -0.000015756 -0.000001924 11 1 0.000005983 -0.000005758 -0.000010678 12 6 0.000015479 -0.000031537 -0.000029924 13 1 0.000007399 0.000002691 0.000016138 14 1 -0.000008858 0.000000158 0.000003851 15 1 -0.000002329 0.000011240 -0.000004391 16 7 -0.000019194 0.000009650 0.000015674 17 8 0.000011189 -0.000008777 0.000004369 18 1 0.000000242 0.000005119 -0.000006608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044834 RMS 0.000012282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027875 RMS 0.000009447 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.36D-06 DEPred=-6.38D-07 R= 2.14D+00 SS= 1.41D+00 RLast= 1.23D-02 DXNew= 2.0502D+00 3.6780D-02 Trust test= 2.14D+00 RLast= 1.23D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00217 0.00291 0.00322 0.00397 0.00811 Eigenvalues --- 0.04390 0.04905 0.05121 0.05793 0.05815 Eigenvalues --- 0.05827 0.05863 0.05923 0.05979 0.06480 Eigenvalues --- 0.06603 0.08647 0.13804 0.14275 0.14772 Eigenvalues --- 0.15512 0.15579 0.16000 0.16007 0.16021 Eigenvalues --- 0.16052 0.16081 0.16257 0.16430 0.16882 Eigenvalues --- 0.20277 0.29614 0.31363 0.32033 0.32598 Eigenvalues --- 0.34000 0.34220 0.34756 0.34759 0.34781 Eigenvalues --- 0.34806 0.34832 0.34847 0.34930 0.35246 Eigenvalues --- 0.35488 0.48896 0.53991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.61705800D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19105 -0.19134 -0.05722 0.09350 -0.03599 Iteration 1 RMS(Cart)= 0.00055956 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05789 0.00000 0.00000 -0.00001 0.00000 2.05789 R2 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R3 2.06219 0.00000 0.00000 0.00001 0.00001 2.06220 R4 2.84286 0.00000 0.00001 -0.00004 -0.00003 2.84283 R5 2.06752 0.00000 -0.00001 0.00001 0.00001 2.06753 R6 2.06511 0.00000 0.00001 -0.00002 -0.00001 2.06510 R7 2.93476 -0.00002 -0.00023 0.00009 -0.00014 2.93462 R8 2.59579 0.00000 0.00010 -0.00009 0.00001 2.59579 R9 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R10 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R11 2.06133 -0.00001 -0.00002 0.00000 -0.00002 2.06130 R12 2.84180 -0.00001 0.00005 -0.00008 -0.00004 2.84176 R13 2.06083 -0.00001 -0.00002 -0.00001 -0.00002 2.06080 R14 2.05987 0.00000 0.00000 -0.00001 -0.00002 2.05985 R15 2.05740 -0.00001 -0.00001 -0.00001 -0.00002 2.05739 R16 2.85174 0.00002 0.00002 0.00009 0.00011 2.85185 R17 1.82695 0.00000 -0.00001 -0.00001 -0.00001 1.82694 A1 1.91762 -0.00001 0.00006 -0.00007 -0.00001 1.91762 A2 1.93014 -0.00002 -0.00005 -0.00007 -0.00012 1.93002 A3 1.89662 0.00001 0.00002 0.00003 0.00005 1.89667 A4 1.91453 -0.00002 -0.00003 -0.00009 -0.00012 1.91440 A5 1.90065 0.00001 -0.00002 0.00010 0.00009 1.90073 A6 1.90388 0.00003 0.00002 0.00010 0.00012 1.90400 A7 1.92561 -0.00001 -0.00009 0.00000 -0.00009 1.92553 A8 1.84952 0.00000 0.00001 -0.00001 0.00000 1.84952 A9 2.00135 0.00001 -0.00011 0.00016 0.00005 2.00141 A10 1.83212 0.00002 0.00016 -0.00005 0.00011 1.83223 A11 1.91719 0.00000 0.00016 -0.00013 0.00003 1.91722 A12 1.92957 -0.00003 -0.00012 0.00002 -0.00010 1.92947 A13 1.91426 0.00000 -0.00001 0.00001 0.00000 1.91426 A14 1.91573 0.00000 0.00002 0.00002 0.00004 1.91576 A15 1.90035 -0.00001 0.00000 -0.00006 -0.00006 1.90028 A16 1.92152 0.00000 0.00002 0.00002 0.00004 1.92156 A17 1.90461 -0.00001 -0.00004 -0.00003 -0.00008 1.90453 A18 1.90718 0.00001 0.00002 0.00003 0.00006 1.90723 A19 1.92034 0.00000 0.00002 -0.00002 0.00000 1.92033 A20 1.92096 0.00001 0.00002 0.00006 0.00008 1.92104 A21 1.89856 -0.00001 -0.00009 0.00004 -0.00005 1.89852 A22 1.93270 0.00001 0.00005 -0.00002 0.00004 1.93273 A23 1.89763 0.00000 0.00001 -0.00004 -0.00003 1.89760 A24 1.89296 -0.00001 -0.00002 -0.00002 -0.00004 1.89292 A25 1.91619 -0.00002 -0.00009 -0.00001 -0.00010 1.91609 A26 1.92250 0.00001 0.00003 0.00005 0.00008 1.92258 A27 1.91284 0.00001 -0.00002 0.00011 0.00010 1.91293 A28 1.89197 0.00001 0.00008 -0.00009 0.00000 1.89196 A29 1.89753 0.00001 0.00007 -0.00002 0.00005 1.89758 A30 1.92253 -0.00002 -0.00007 -0.00005 -0.00012 1.92241 A31 1.94522 0.00000 -0.00004 0.00002 -0.00001 1.94520 D1 1.05588 0.00000 0.00003 0.00051 0.00054 1.05641 D2 3.13808 0.00000 0.00010 0.00042 0.00052 3.13860 D3 -1.02722 -0.00001 0.00002 0.00046 0.00048 -1.02674 D4 -3.13878 0.00001 0.00011 0.00050 0.00061 -3.13817 D5 -1.05658 0.00001 0.00018 0.00042 0.00059 -1.05599 D6 1.06131 0.00000 0.00009 0.00046 0.00055 1.06186 D7 -1.04973 0.00000 0.00007 0.00051 0.00058 -1.04915 D8 1.03247 0.00001 0.00014 0.00042 0.00056 1.03304 D9 -3.13282 0.00000 0.00006 0.00047 0.00052 -3.13230 D10 1.11391 0.00000 -0.00034 -0.00001 -0.00035 1.11357 D11 -0.98691 -0.00001 -0.00037 -0.00001 -0.00038 -0.98729 D12 -3.07683 0.00001 -0.00037 0.00011 -0.00026 -3.07709 D13 -3.13104 0.00000 -0.00036 -0.00004 -0.00039 -3.13143 D14 1.05132 -0.00001 -0.00039 -0.00004 -0.00043 1.05089 D15 -1.03860 0.00000 -0.00039 0.00008 -0.00031 -1.03890 D16 -1.06457 0.00000 -0.00013 -0.00021 -0.00035 -1.06492 D17 3.11779 -0.00001 -0.00016 -0.00021 -0.00038 3.11741 D18 1.02787 0.00001 -0.00017 -0.00009 -0.00026 1.02761 D19 -0.27569 0.00000 0.00089 -0.00069 0.00020 -0.27548 D20 -2.45571 0.00000 0.00096 -0.00071 0.00025 -2.45545 D21 1.81362 0.00000 0.00074 -0.00058 0.00016 1.81379 D22 1.08201 0.00001 -0.00065 -0.00011 -0.00076 1.08125 D23 -3.10428 0.00000 -0.00069 -0.00015 -0.00084 -3.10513 D24 -1.03009 0.00000 -0.00060 -0.00025 -0.00085 -1.03095 D25 -3.11219 0.00000 -0.00069 -0.00015 -0.00085 -3.11304 D26 -1.01530 -0.00001 -0.00074 -0.00019 -0.00092 -1.01623 D27 1.05889 -0.00001 -0.00065 -0.00029 -0.00094 1.05795 D28 -1.01028 0.00000 -0.00068 -0.00012 -0.00080 -1.01108 D29 1.08661 -0.00001 -0.00072 -0.00016 -0.00088 1.08573 D30 -3.12238 -0.00001 -0.00063 -0.00026 -0.00090 -3.12327 D31 -3.08099 0.00000 0.00095 0.00016 0.00112 -3.07987 D32 1.10767 0.00001 0.00103 0.00012 0.00115 1.10882 D33 -0.96311 0.00001 0.00093 0.00027 0.00120 -0.96192 D34 -0.98981 0.00000 0.00093 0.00014 0.00107 -0.98875 D35 -3.08434 0.00001 0.00101 0.00009 0.00110 -3.08324 D36 1.12806 0.00001 0.00091 0.00024 0.00115 1.12921 D37 1.11300 0.00000 0.00099 0.00008 0.00107 1.11407 D38 -0.98153 0.00001 0.00107 0.00003 0.00110 -0.98042 D39 -3.05231 0.00001 0.00097 0.00018 0.00115 -3.05116 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002010 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-8.396722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142480 -0.207256 2.123631 2 1 0 -0.997914 -0.879570 2.077546 3 1 0 0.689045 -0.699673 2.627964 4 1 0 -0.403407 0.709748 2.654564 5 6 0 -0.895048 0.846399 -0.016370 6 1 0 -1.067080 1.782987 0.522371 7 1 0 -0.514434 1.050352 -1.020242 8 6 0 1.453848 1.071179 0.744908 9 1 0 2.291688 0.567734 1.227649 10 1 0 1.723453 1.333510 -0.278930 11 1 0 1.190851 1.969418 1.305114 12 6 0 0.625656 -1.123622 -0.029087 13 1 0 0.985628 -0.853499 -1.022420 14 1 0 1.405734 -1.650999 0.520013 15 1 0 -0.270310 -1.736770 -0.110387 16 7 0 0.274528 0.138443 0.720172 17 8 0 -1.988873 0.018887 -0.091500 18 1 0 -2.669684 0.274036 0.545722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088988 0.000000 3 H 1.090073 1.783579 0.000000 4 H 1.091270 1.792294 1.783431 0.000000 5 C 2.501230 2.715517 3.448506 2.719242 0.000000 6 H 2.716612 3.084244 3.698796 2.477610 1.094090 7 H 3.406445 3.681663 4.221416 3.692227 1.092805 8 C 2.466483 3.404773 2.695689 2.688274 2.479392 9 H 2.707132 3.693033 2.477027 3.052833 3.432277 10 H 3.409980 4.225700 3.695114 3.676684 2.676334 11 H 2.680607 3.674789 3.020892 2.439148 2.712649 12 C 2.462510 2.670851 2.691407 3.409135 2.488712 13 H 3.404100 3.680341 3.665642 4.230056 2.727404 14 H 2.655739 2.966232 2.421182 3.660933 3.437776 15 H 2.710459 2.459929 3.081314 3.694336 2.659304 16 N 1.504360 2.120830 2.124601 2.127876 1.552934 17 O 2.892596 2.548330 3.883691 3.245283 1.373635 18 H 3.017979 2.544033 4.070000 3.126192 1.947532 6 7 8 9 10 6 H 0.000000 7 H 1.794945 0.000000 8 C 2.628930 2.643922 0.000000 9 H 3.640821 3.627706 1.090170 0.000000 10 H 2.937889 2.374418 1.090756 1.782999 0.000000 11 H 2.397018 3.026543 1.090795 1.783974 1.788083 12 C 3.408495 2.647330 2.470248 2.686212 2.702791 13 H 3.681175 2.423806 2.654630 2.964542 2.424906 14 H 4.231675 3.654685 2.731876 2.491675 3.105890 15 H 3.663866 2.942019 3.404237 3.696608 3.664712 16 N 2.131563 2.117329 1.503797 2.123854 2.127387 17 O 2.082928 2.024958 3.695839 4.512714 3.942681 18 H 2.201322 2.774890 4.204597 5.016622 4.593712 11 12 13 14 15 11 H 0.000000 12 C 3.415617 0.000000 13 H 3.664478 1.090531 0.000000 14 H 3.710793 1.090027 1.786504 0.000000 15 H 4.227821 1.088721 1.785876 1.792731 0.000000 16 N 2.129384 1.509135 2.127496 2.126451 2.122051 17 O 3.983183 2.853942 3.236561 3.832209 2.456857 18 H 4.284242 3.625344 4.134212 4.507266 3.198564 16 17 18 16 N 0.000000 17 O 2.407507 0.000000 18 H 2.952491 0.966776 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 -0.401219 1.507486 0.140097 2 1 0 0.456071 1.909297 -0.397953 3 1 0 -1.323944 1.902088 -0.285494 4 1 0 -0.344935 1.765509 1.198929 5 6 0 0.904930 -0.574785 0.602994 6 1 0 0.873248 -0.339648 1.671048 7 1 0 0.828693 -1.654071 0.449517 8 6 0 -1.571004 -0.581228 0.733742 9 1 0 -2.492965 -0.204396 0.290508 10 1 0 -1.537697 -1.667785 0.644118 11 1 0 -1.520605 -0.290029 1.783741 12 6 0 -0.464691 -0.359974 -1.463811 13 1 0 -0.526962 -1.445399 -1.548854 14 1 0 -1.350063 0.100246 -1.902529 15 1 0 0.439299 0.001662 -1.950982 16 7 0 -0.400306 0.009863 -0.002112 17 8 0 2.004609 -0.086039 -0.059354 18 1 0 2.457028 0.592803 0.459440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525439 2.6804630 2.6735714 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9031050332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=66092392. SCF Done: E(RB3LYP) = -289.394714345 A.U. after 8 cycles Convg = 0.5423D-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 0.000002083 -0.000007038 -0.000009736 2 1 -0.000001508 0.000002397 -0.000003833 3 1 -0.000002377 -0.000000990 0.000002163 4 1 0.000003496 0.000008973 -0.000004273 5 6 0.000007564 -0.000005253 -0.000001596 6 1 0.000001255 0.000002358 -0.000005253 7 1 0.000004105 -0.000002009 -0.000004592 8 6 0.000004402 -0.000007975 0.000001596 9 1 0.000000795 -0.000001523 0.000002484 10 1 0.000005885 0.000000029 0.000000921 11 1 0.000000980 0.000000367 0.000005262 12 6 -0.000005441 -0.000006440 -0.000001154 13 1 -0.000000917 -0.000002267 -0.000000685 14 1 -0.000001124 -0.000001798 0.000004693 15 1 -0.000002604 -0.000003059 0.000007395 16 7 -0.000007806 0.000011182 0.000016557 17 8 -0.000003397 0.000008994 -0.000009408 18 1 -0.000005390 0.000004052 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016557 RMS 0.000005235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017195 RMS 0.000004445 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= 8.78D-07 DEPred=-8.40D-08 R=-1.05D+01 Trust test=-1.05D+01 RLast= 4.71D-03 DXMaxT set to 6.10D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00221 0.00292 0.00369 0.00528 0.00725 Eigenvalues --- 0.04435 0.04920 0.05150 0.05785 0.05816 Eigenvalues --- 0.05845 0.05862 0.05940 0.06000 0.06462 Eigenvalues --- 0.06626 0.08716 0.13770 0.14664 0.15214 Eigenvalues --- 0.15497 0.15792 0.16001 0.16005 0.16013 Eigenvalues --- 0.16069 0.16145 0.16367 0.16680 0.16916 Eigenvalues --- 0.20442 0.30327 0.31348 0.32039 0.33487 Eigenvalues --- 0.34004 0.34220 0.34749 0.34760 0.34794 Eigenvalues --- 0.34831 0.34847 0.34882 0.34915 0.35256 Eigenvalues --- 0.35599 0.49902 0.54132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.82662302D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76827 0.22709 0.00304 0.00258 -0.00098 Iteration 1 RMS(Cart)= 0.00015353 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R2 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R3 2.06220 0.00000 0.00000 0.00001 0.00000 2.06221 R4 2.84283 -0.00002 0.00001 -0.00004 -0.00003 2.84280 R5 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R6 2.06510 0.00000 0.00000 0.00000 0.00000 2.06511 R7 2.93462 0.00001 0.00003 -0.00003 0.00001 2.93463 R8 2.59579 0.00001 0.00000 0.00001 0.00001 2.59581 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06123 0.00000 0.00000 0.00000 0.00001 2.06124 R11 2.06130 0.00000 0.00001 0.00000 0.00001 2.06131 R12 2.84176 0.00000 0.00001 0.00001 0.00002 2.84178 R13 2.06080 0.00000 0.00001 0.00000 0.00000 2.06081 R14 2.05985 0.00000 0.00000 0.00000 0.00000 2.05986 R15 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R16 2.85185 0.00000 -0.00003 0.00003 0.00000 2.85186 R17 1.82694 0.00001 0.00000 0.00001 0.00001 1.82695 A1 1.91762 0.00000 0.00000 0.00001 0.00001 1.91762 A2 1.93002 0.00001 0.00003 0.00000 0.00003 1.93006 A3 1.89667 0.00000 -0.00001 0.00001 0.00000 1.89667 A4 1.91440 0.00000 0.00003 -0.00003 0.00000 1.91440 A5 1.90073 0.00000 -0.00002 0.00002 0.00000 1.90073 A6 1.90400 -0.00001 -0.00003 -0.00001 -0.00004 1.90396 A7 1.92553 0.00000 0.00002 -0.00003 -0.00001 1.92552 A8 1.84952 0.00000 0.00000 0.00001 0.00001 1.84953 A9 2.00141 -0.00001 -0.00001 0.00000 -0.00002 2.00139 A10 1.83223 0.00000 -0.00003 0.00002 -0.00001 1.83222 A11 1.91722 -0.00001 -0.00001 0.00000 -0.00002 1.91720 A12 1.92947 0.00002 0.00003 0.00001 0.00004 1.92951 A13 1.91426 0.00000 0.00000 -0.00001 0.00000 1.91426 A14 1.91576 0.00000 -0.00001 -0.00001 -0.00002 1.91575 A15 1.90028 0.00000 0.00001 -0.00001 0.00001 1.90029 A16 1.92156 0.00000 -0.00001 0.00001 0.00000 1.92156 A17 1.90453 0.00001 0.00002 0.00001 0.00003 1.90456 A18 1.90723 0.00000 -0.00001 0.00000 -0.00002 1.90722 A19 1.92033 0.00000 0.00000 0.00001 0.00001 1.92034 A20 1.92104 0.00000 -0.00002 0.00003 0.00001 1.92106 A21 1.89852 0.00000 0.00001 -0.00001 0.00000 1.89852 A22 1.93273 0.00000 -0.00001 0.00000 -0.00001 1.93272 A23 1.89760 0.00000 0.00001 -0.00002 -0.00001 1.89758 A24 1.89292 0.00000 0.00001 -0.00001 0.00000 1.89291 A25 1.91609 0.00001 0.00003 0.00002 0.00005 1.91614 A26 1.92258 -0.00001 -0.00002 -0.00001 -0.00003 1.92255 A27 1.91293 -0.00001 -0.00002 -0.00002 -0.00005 1.91289 A28 1.89196 0.00000 0.00000 0.00001 0.00001 1.89197 A29 1.89758 0.00000 -0.00001 0.00000 -0.00001 1.89757 A30 1.92241 0.00001 0.00003 0.00000 0.00003 1.92243 A31 1.94520 0.00001 0.00000 0.00003 0.00003 1.94523 D1 1.05641 0.00000 -0.00012 -0.00006 -0.00018 1.05623 D2 3.13860 0.00000 -0.00012 -0.00003 -0.00015 3.13845 D3 -1.02674 0.00000 -0.00011 -0.00006 -0.00017 -1.02690 D4 -3.13817 0.00000 -0.00014 -0.00003 -0.00017 -3.13834 D5 -1.05599 0.00000 -0.00013 -0.00001 -0.00014 -1.05613 D6 1.06186 0.00000 -0.00012 -0.00003 -0.00016 1.06170 D7 -1.04915 0.00000 -0.00013 -0.00007 -0.00019 -1.04934 D8 1.03304 0.00000 -0.00013 -0.00004 -0.00016 1.03287 D9 -3.13230 0.00000 -0.00012 -0.00006 -0.00018 -3.13248 D10 1.11357 0.00000 0.00007 -0.00004 0.00003 1.11360 D11 -0.98729 0.00000 0.00008 -0.00005 0.00003 -0.98726 D12 -3.07709 0.00000 0.00005 -0.00006 0.00000 -3.07709 D13 -3.13143 0.00000 0.00008 -0.00006 0.00003 -3.13141 D14 1.05089 0.00000 0.00009 -0.00007 0.00002 1.05091 D15 -1.03890 0.00000 0.00006 -0.00007 -0.00001 -1.03891 D16 -1.06492 0.00000 0.00007 -0.00005 0.00002 -1.06490 D17 3.11741 0.00000 0.00008 -0.00006 0.00002 3.11742 D18 1.02761 0.00000 0.00005 -0.00006 -0.00001 1.02760 D19 -0.27548 0.00000 -0.00009 0.00004 -0.00005 -0.27553 D20 -2.45545 0.00000 -0.00010 0.00008 -0.00002 -2.45547 D21 1.81379 0.00000 -0.00007 0.00006 -0.00002 1.81377 D22 1.08125 0.00000 0.00019 -0.00017 0.00003 1.08127 D23 -3.10513 0.00000 0.00021 -0.00013 0.00008 -3.10505 D24 -1.03095 0.00000 0.00022 -0.00013 0.00009 -1.03086 D25 -3.11304 0.00000 0.00021 -0.00017 0.00004 -3.11299 D26 -1.01623 0.00000 0.00023 -0.00014 0.00010 -1.01613 D27 1.05795 0.00000 0.00024 -0.00013 0.00010 1.05806 D28 -1.01108 0.00000 0.00020 -0.00015 0.00005 -1.01103 D29 1.08573 0.00000 0.00022 -0.00012 0.00011 1.08584 D30 -3.12327 0.00000 0.00023 -0.00012 0.00011 -3.12316 D31 -3.07987 0.00000 -0.00028 -0.00006 -0.00034 -3.08021 D32 1.10882 0.00000 -0.00029 -0.00007 -0.00036 1.10846 D33 -0.96192 0.00000 -0.00030 -0.00008 -0.00038 -0.96230 D34 -0.98875 0.00000 -0.00027 -0.00006 -0.00033 -0.98908 D35 -3.08324 0.00000 -0.00028 -0.00008 -0.00036 -3.08359 D36 1.12921 0.00000 -0.00029 -0.00009 -0.00038 1.12883 D37 1.11407 0.00000 -0.00027 -0.00008 -0.00035 1.11371 D38 -0.98042 -0.00001 -0.00028 -0.00010 -0.00038 -0.98080 D39 -3.05116 -0.00001 -0.00029 -0.00011 -0.00040 -3.05156 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-7.010828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5529 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0908 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.09 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5091 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8713 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5822 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.6714 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6873 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.9039 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0912 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3245 -DE/DX = 0.0 ! ! A8 A(6,5,16) 105.9698 -DE/DX = 0.0 ! ! A9 A(6,5,17) 114.6722 -DE/DX = 0.0 ! ! A10 A(7,5,16) 104.9789 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.8484 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5503 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.679 -DE/DX = 0.0 ! ! A14 A(9,8,11) 109.7651 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.8783 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.0973 -DE/DX = 0.0 ! ! A17 A(10,8,16) 109.1216 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.2765 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0271 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0676 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.777 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.7374 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.7245 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.4562 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7837 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.1559 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.603 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4014 -DE/DX = 0.0 ! ! A29 A(5,16,12) 108.7235 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.1458 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4519 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 60.5281 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 179.8284 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -58.8277 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.8041 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -60.5038 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 60.8402 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -60.1117 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) 59.1886 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -179.4674 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 63.8027 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -56.5677 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -176.3041 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.418 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 60.2116 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -59.5248 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -61.0154 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 178.6142 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 58.8778 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) -15.784 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -140.687 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 103.9224 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 61.9509 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) -177.9106 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -59.0689 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -178.364 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -58.2255 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 60.6162 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) -57.9307 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) 62.2078 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -178.9504 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) -176.4638 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) 63.5308 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -55.1137 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -56.651 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) -176.6564 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 64.6991 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 63.8312 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -56.1742 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) -174.8187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142480 -0.207256 2.123631 2 1 0 -0.997914 -0.879570 2.077546 3 1 0 0.689045 -0.699673 2.627964 4 1 0 -0.403407 0.709748 2.654564 5 6 0 -0.895048 0.846399 -0.016370 6 1 0 -1.067080 1.782987 0.522371 7 1 0 -0.514434 1.050352 -1.020242 8 6 0 1.453848 1.071179 0.744908 9 1 0 2.291688 0.567734 1.227649 10 1 0 1.723453 1.333510 -0.278930 11 1 0 1.190851 1.969418 1.305114 12 6 0 0.625656 -1.123622 -0.029087 13 1 0 0.985628 -0.853499 -1.022420 14 1 0 1.405734 -1.650999 0.520013 15 1 0 -0.270310 -1.736770 -0.110387 16 7 0 0.274528 0.138443 0.720172 17 8 0 -1.988873 0.018887 -0.091500 18 1 0 -2.669684 0.274036 0.545722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088988 0.000000 3 H 1.090073 1.783579 0.000000 4 H 1.091270 1.792294 1.783431 0.000000 5 C 2.501230 2.715517 3.448506 2.719242 0.000000 6 H 2.716612 3.084244 3.698796 2.477610 1.094090 7 H 3.406445 3.681663 4.221416 3.692227 1.092805 8 C 2.466483 3.404773 2.695689 2.688274 2.479392 9 H 2.707132 3.693033 2.477027 3.052833 3.432277 10 H 3.409980 4.225700 3.695114 3.676684 2.676334 11 H 2.680607 3.674789 3.020892 2.439148 2.712649 12 C 2.462510 2.670851 2.691407 3.409135 2.488712 13 H 3.404100 3.680341 3.665642 4.230056 2.727404 14 H 2.655739 2.966232 2.421182 3.660933 3.437776 15 H 2.710459 2.459929 3.081314 3.694336 2.659304 16 N 1.504360 2.120830 2.124601 2.127876 1.552934 17 O 2.892596 2.548330 3.883691 3.245283 1.373635 18 H 3.017979 2.544033 4.070000 3.126192 1.947532 6 7 8 9 10 6 H 0.000000 7 H 1.794945 0.000000 8 C 2.628930 2.643922 0.000000 9 H 3.640821 3.627706 1.090170 0.000000 10 H 2.937889 2.374418 1.090756 1.782999 0.000000 11 H 2.397018 3.026543 1.090795 1.783974 1.788083 12 C 3.408495 2.647330 2.470248 2.686212 2.702791 13 H 3.681175 2.423806 2.654630 2.964542 2.424906 14 H 4.231675 3.654685 2.731876 2.491675 3.105890 15 H 3.663866 2.942019 3.404237 3.696608 3.664712 16 N 2.131563 2.117329 1.503797 2.123854 2.127387 17 O 2.082928 2.024958 3.695839 4.512714 3.942681 18 H 2.201322 2.774890 4.204597 5.016622 4.593712 11 12 13 14 15 11 H 0.000000 12 C 3.415617 0.000000 13 H 3.664478 1.090531 0.000000 14 H 3.710793 1.090027 1.786504 0.000000 15 H 4.227821 1.088721 1.785876 1.792731 0.000000 16 N 2.129384 1.509135 2.127496 2.126451 2.122051 17 O 3.983183 2.853942 3.236561 3.832209 2.456857 18 H 4.284242 3.625344 4.134212 4.507266 3.198564 16 17 18 16 N 0.000000 17 O 2.407507 0.000000 18 H 2.952491 0.966776 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 -0.401219 1.507486 0.140097 2 1 0 0.456071 1.909297 -0.397953 3 1 0 -1.323944 1.902088 -0.285494 4 1 0 -0.344935 1.765509 1.198929 5 6 0 0.904930 -0.574785 0.602994 6 1 0 0.873248 -0.339648 1.671048 7 1 0 0.828693 -1.654071 0.449517 8 6 0 -1.571004 -0.581228 0.733742 9 1 0 -2.492965 -0.204396 0.290508 10 1 0 -1.537697 -1.667785 0.644118 11 1 0 -1.520605 -0.290029 1.783741 12 6 0 -0.464691 -0.359974 -1.463811 13 1 0 -0.526962 -1.445399 -1.548854 14 1 0 -1.350063 0.100246 -1.902529 15 1 0 0.439299 0.001662 -1.950982 16 7 0 -0.400306 0.009863 -0.002112 17 8 0 2.004609 -0.086039 -0.059354 18 1 0 2.457028 0.592803 0.459440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525439 2.6804630 2.6735714 ********************************************************************** 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 -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40417 -1.24405 -1.17540 -0.92492 -0.91949 Alpha occ. eigenvalues -- -0.90386 -0.80329 -0.73459 -0.70801 -0.69723 Alpha occ. eigenvalues -- -0.66944 -0.63565 -0.60343 -0.59482 -0.58363 Alpha occ. eigenvalues -- -0.57759 -0.57476 -0.57240 -0.52932 -0.48763 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06801 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05043 -0.02873 -0.02501 -0.01878 -0.01203 Alpha virt. eigenvalues -- 0.00026 0.00602 0.01059 0.02301 0.03740 Alpha virt. eigenvalues -- 0.04675 0.07486 0.29050 0.29680 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33230 0.37271 0.42205 0.43048 Alpha virt. eigenvalues -- 0.46487 0.53801 0.54799 0.56260 0.58428 Alpha virt. eigenvalues -- 0.59623 0.62392 0.64452 0.66461 0.66786 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70824 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74011 0.74219 0.75658 0.77510 0.78096 Alpha virt. eigenvalues -- 0.83386 0.89924 0.99100 1.03814 1.06059 Alpha virt. eigenvalues -- 1.19281 1.26009 1.26804 1.27811 1.30654 Alpha virt. eigenvalues -- 1.31471 1.42934 1.43200 1.55159 1.60230 Alpha virt. eigenvalues -- 1.60796 1.62957 1.63718 1.64987 1.65631 Alpha virt. eigenvalues -- 1.68965 1.69920 1.72335 1.82406 1.82531 Alpha virt. eigenvalues -- 1.83678 1.85792 1.86331 1.87877 1.89290 Alpha virt. eigenvalues -- 1.90831 1.91280 1.91711 1.93144 1.93508 Alpha virt. eigenvalues -- 2.05326 2.11106 2.11947 2.14352 2.20434 Alpha virt. eigenvalues -- 2.22427 2.23108 2.27107 2.39903 2.40665 Alpha virt. eigenvalues -- 2.41750 2.44849 2.45109 2.46136 2.47686 Alpha virt. eigenvalues -- 2.48934 2.50535 2.53003 2.63698 2.66913 Alpha virt. eigenvalues -- 2.68457 2.70211 2.73445 2.74430 2.74804 Alpha virt. eigenvalues -- 2.76837 2.81856 2.97621 3.03961 3.04956 Alpha virt. eigenvalues -- 3.06837 3.21016 3.22192 3.22352 3.23888 Alpha virt. eigenvalues -- 3.25588 3.28285 3.31121 3.33354 3.79778 Alpha virt. eigenvalues -- 3.98787 4.31198 4.33469 4.34007 4.34745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942829 0.386644 0.392142 0.387529 -0.033152 -0.005383 2 H 0.386644 0.498274 -0.021879 -0.023885 -0.003736 0.000186 3 H 0.392142 -0.021879 0.493675 -0.023201 0.003677 -0.000040 4 H 0.387529 -0.023885 -0.023201 0.514725 -0.002092 0.003607 5 C -0.033152 -0.003736 0.003677 -0.002092 4.733994 0.386323 6 H -0.005383 0.000186 -0.000040 0.003607 0.386323 0.556245 7 H 0.004594 0.000225 -0.000144 -0.000034 0.402661 -0.033460 8 C -0.042081 0.004098 -0.002650 -0.003143 -0.035606 0.000304 9 H -0.003458 -0.000053 0.002957 -0.000344 0.002801 -0.000068 10 H 0.004069 -0.000187 0.000011 0.000003 -0.002567 -0.000729 11 H -0.003072 0.000035 -0.000385 0.003251 -0.003347 0.003958 12 C -0.046615 -0.002795 -0.003376 0.003934 -0.039811 0.004335 13 H 0.003875 0.000043 0.000018 -0.000202 -0.002218 -0.000023 14 H -0.003235 -0.000543 0.003399 0.000050 0.003544 -0.000158 15 H -0.003001 0.003208 -0.000305 0.000012 -0.005829 0.000341 16 N 0.225082 -0.032507 -0.028495 -0.030449 0.165909 -0.039475 17 O -0.000070 0.010574 0.000204 -0.000481 0.274773 -0.025095 18 H 0.001968 0.000198 -0.000018 -0.000044 -0.025478 -0.011219 7 8 9 10 11 12 1 C 0.004594 -0.042081 -0.003458 0.004069 -0.003072 -0.046615 2 H 0.000225 0.004098 -0.000053 -0.000187 0.000035 -0.002795 3 H -0.000144 -0.002650 0.002957 0.000011 -0.000385 -0.003376 4 H -0.000034 -0.003143 -0.000344 0.000003 0.003251 0.003934 5 C 0.402661 -0.035606 0.002801 -0.002567 -0.003347 -0.039811 6 H -0.033460 0.000304 -0.000068 -0.000729 0.003958 0.004335 7 H 0.530567 -0.000482 -0.000247 0.004614 -0.000400 -0.004788 8 C -0.000482 4.920438 0.391289 0.389736 0.389126 -0.043568 9 H -0.000247 0.391289 0.496927 -0.023151 -0.023207 -0.002414 10 H 0.004614 0.389736 -0.023151 0.501428 -0.023631 -0.003448 11 H -0.000400 0.389126 -0.023207 -0.023631 0.506251 0.003941 12 C -0.004788 -0.043568 -0.002414 -0.003448 0.003941 4.938391 13 H 0.003708 -0.002736 -0.000519 0.003278 0.000044 0.389074 14 H -0.000042 -0.003262 0.003074 -0.000320 -0.000010 0.391132 15 H -0.000245 0.003708 0.000005 0.000018 -0.000182 0.389107 16 N -0.048979 0.232396 -0.027534 -0.029907 -0.029732 0.234249 17 O -0.037707 0.002111 -0.000081 0.000045 0.000027 -0.004554 18 H 0.005454 -0.000082 0.000003 0.000004 -0.000013 0.000029 13 14 15 16 17 18 1 C 0.003875 -0.003235 -0.003001 0.225082 -0.000070 0.001968 2 H 0.000043 -0.000543 0.003208 -0.032507 0.010574 0.000198 3 H 0.000018 0.003399 -0.000305 -0.028495 0.000204 -0.000018 4 H -0.000202 0.000050 0.000012 -0.030449 -0.000481 -0.000044 5 C -0.002218 0.003544 -0.005829 0.165909 0.274773 -0.025478 6 H -0.000023 -0.000158 0.000341 -0.039475 -0.025095 -0.011219 7 H 0.003708 -0.000042 -0.000245 -0.048979 -0.037707 0.005454 8 C -0.002736 -0.003262 0.003708 0.232396 0.002111 -0.000082 9 H -0.000519 0.003074 0.000005 -0.027534 -0.000081 0.000003 10 H 0.003278 -0.000320 0.000018 -0.029907 0.000045 0.000004 11 H 0.000044 -0.000010 -0.000182 -0.029732 0.000027 -0.000013 12 C 0.389074 0.391132 0.389107 0.234249 -0.004554 0.000029 13 H 0.506224 -0.024013 -0.021537 -0.030295 -0.000235 0.000003 14 H -0.024013 0.505047 -0.022298 -0.029300 0.000072 -0.000005 15 H -0.021537 -0.022298 0.473931 -0.028652 0.011085 -0.000291 16 N -0.030295 -0.029300 -0.028652 6.962719 -0.062546 0.000482 17 O -0.000235 0.000072 0.011085 -0.062546 8.022577 0.297584 18 H 0.000003 -0.000005 -0.000291 0.000482 0.297584 0.376994 Mulliken atomic charges: 1 1 C -0.208665 2 H 0.182103 3 H 0.184411 4 H 0.170762 5 C 0.180155 6 H 0.160352 7 H 0.174707 8 C -0.199594 9 H 0.184020 10 H 0.180734 11 H 0.177347 12 C -0.202821 13 H 0.175510 14 H 0.176870 15 H 0.200923 16 N -0.402966 17 O -0.488280 18 H 0.354432 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328611 5 C 0.515213 8 C 0.342508 12 C 0.350482 16 N -0.402966 17 O -0.133848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.4917 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4708 Y= 0.7695 Z= 1.3433 Tot= 2.1354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4139 YY= -30.0553 ZZ= -30.4711 XY= 2.7868 XZ= 3.0812 YZ= 0.3267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2329 YY= -0.4085 ZZ= -0.8244 XY= 2.7868 XZ= 3.0812 YZ= 0.3267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8403 YYY= 1.2038 ZZZ= -0.5353 XYY= 1.6305 XXY= 7.6438 XXZ= 7.9499 XZZ= 0.8294 YZZ= -0.3281 YYZ= 0.6417 XYZ= 1.4906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2385 YYYY= -175.2690 ZZZZ= -175.8097 XXXY= 22.6767 XXXZ= 16.5140 YYYX= 1.2928 YYYZ= 1.1474 ZZZX= 2.0135 ZZZY= 3.1613 XXYY= -82.0414 XXZZ= -82.7181 YYZZ= -62.6736 XXYZ= -1.0074 YYXZ= 1.2630 ZZXY= 1.6037 N-N= 2.849031050332D+02 E-N=-1.231892488497D+03 KE= 2.866400411008D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\2 8-Feb-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2OH ]+ Optimisation\\1,1\C,-0.1424802225,-0.2072562644,2.1236306688\H,-0.9 979138634,-0.8795695836,2.0775459635\H,0.6890449743,-0.6996729051,2.62 79636819\H,-0.4034067197,0.7097479839,2.6545643933\C,-0.8950482309,0.8 463994486,-0.0163699246\H,-1.0670800257,1.7829868127,0.5223714826\H,-0 .5144337934,1.0503517508,-1.0202422339\C,1.453848283,1.0711789591,0.74 49076963\H,2.2916876796,0.5677341496,1.2276492274\H,1.7234530776,1.333 5099782,-0.2789302245\H,1.1908506081,1.9694184879,1.3051144123\C,0.625 6557493,-1.1236224102,-0.029087194\H,0.9856277369,-0.8534985454,-1.022 4204408\H,1.4057335293,-1.650999367,0.5200127259\H,-0.2703102471,-1.73 67696567,-0.1103871298\N,0.274528036,0.1384429795,0.720172246\O,-1.988 873116,0.018886922,-0.0914999967\H,-2.6696841752,0.2740358504,0.545722 0664\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3947143\RMSD=5.423e-0 9\RMSF=5.235e-06\Dipole=0.4027744,0.426151,0.6016307\Quadrupole=2.4474 607,-0.8462991,-1.6011616,-1.3677963,-1.887385,-0.4309358\PG=C01 [X(C4 H12N1O1)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 24 minutes 21.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 15:18:21 2013.