Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89453/Gau-20070.inp" -scrdir="/home/scan-user-1/run/89453/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20071. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647530.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- [n(ch3)3ch2oh]+ optimisation ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.35355 0.0359 0.37756 C -0.87968 0.84176 -0.00042 H -0.6728 1.28148 -0.98456 H -0.97239 1.63685 0.75052 C 0.16162 -0.5735 1.74824 H -0.7232 -1.20568 1.72556 H 1.04924 -1.15687 1.99204 H 0.03158 0.23109 2.47277 C 0.57368 -1.06233 -0.63852 H 0.7375 -0.60621 -1.61542 H 1.45191 -1.63472 -0.34068 H -0.31099 -1.69468 -0.66241 C 1.5417 0.96147 0.39312 H 1.3732 1.74835 1.12904 H 2.42668 0.38587 0.66371 H 1.67148 1.39449 -0.59925 O -1.93903 -0.05302 -0.00008 H -2.76249 0.39734 0.23463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 estimate D2E/DX2 ! ! R2 R(1,5) 1.5123 estimate D2E/DX2 ! ! R3 R(1,9) 1.5123 estimate D2E/DX2 ! ! R4 R(1,13) 1.5062 estimate D2E/DX2 ! ! R5 R(2,3) 1.0976 estimate D2E/DX2 ! ! R6 R(2,4) 1.0976 estimate D2E/DX2 ! ! R7 R(2,17) 1.3867 estimate D2E/DX2 ! ! R8 R(5,6) 1.0877 estimate D2E/DX2 ! ! R9 R(5,7) 1.0898 estimate D2E/DX2 ! ! R10 R(5,8) 1.0905 estimate D2E/DX2 ! ! R11 R(9,10) 1.0905 estimate D2E/DX2 ! ! R12 R(9,11) 1.0898 estimate D2E/DX2 ! ! R13 R(9,12) 1.0877 estimate D2E/DX2 ! ! R14 R(13,14) 1.0905 estimate D2E/DX2 ! ! R15 R(13,15) 1.0898 estimate D2E/DX2 ! ! R16 R(13,16) 1.0905 estimate D2E/DX2 ! ! R17 R(17,18) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.6249 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.6236 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.4579 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.5606 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.7782 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.7781 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.3956 estimate D2E/DX2 ! ! A8 A(1,2,4) 106.3968 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.1104 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.8267 estimate D2E/DX2 ! ! A11 A(3,2,17) 113.7489 estimate D2E/DX2 ! ! A12 A(4,2,17) 113.75 estimate D2E/DX2 ! ! A13 A(1,5,6) 108.576 estimate D2E/DX2 ! ! A14 A(1,5,7) 108.3675 estimate D2E/DX2 ! ! A15 A(1,5,8) 108.6631 estimate D2E/DX2 ! ! A16 A(6,5,7) 110.8617 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.2229 estimate D2E/DX2 ! ! A18 A(7,5,8) 110.0867 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.663 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.3676 estimate D2E/DX2 ! ! A21 A(1,9,12) 108.5761 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0869 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2228 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8615 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.1775 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.5768 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.1775 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.8182 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.2426 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.8181 estimate D2E/DX2 ! ! A31 A(2,17,18) 110.482 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 178.387 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 61.3142 estimate D2E/DX2 ! ! D3 D(5,1,2,17) -60.1504 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -61.3145 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -178.3872 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 60.1482 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 58.5358 estimate D2E/DX2 ! ! D8 D(13,1,2,4) -58.5369 estimate D2E/DX2 ! ! D9 D(13,1,2,17) 179.9984 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 58.7012 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 179.1945 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -61.1945 estimate D2E/DX2 ! ! D13 D(9,1,5,6) -61.6357 estimate D2E/DX2 ! ! D14 D(9,1,5,7) 58.8576 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 178.4686 estimate D2E/DX2 ! ! D16 D(13,1,5,6) 177.7417 estimate D2E/DX2 ! ! D17 D(13,1,5,7) -61.7651 estimate D2E/DX2 ! ! D18 D(13,1,5,8) 57.8459 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 61.2003 estimate D2E/DX2 ! ! D20 D(2,1,9,11) -179.1885 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -58.6955 estimate D2E/DX2 ! ! D22 D(5,1,9,10) -178.462 estimate D2E/DX2 ! ! D23 D(5,1,9,11) -58.8508 estimate D2E/DX2 ! ! D24 D(5,1,9,12) 61.6422 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -57.8393 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 61.7719 estimate D2E/DX2 ! ! D27 D(13,1,9,12) -177.7351 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 60.2975 estimate D2E/DX2 ! ! D29 D(2,1,13,15) -179.9948 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -60.2871 estimate D2E/DX2 ! ! D31 D(5,1,13,14) -59.4579 estimate D2E/DX2 ! ! D32 D(5,1,13,15) 60.2499 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 179.9575 estimate D2E/DX2 ! ! D34 D(9,1,13,14) -179.9488 estimate D2E/DX2 ! ! D35 D(9,1,13,15) -60.241 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 59.4666 estimate D2E/DX2 ! ! D37 D(1,2,17,18) 150.0 estimate D2E/DX2 ! ! D38 D(3,2,17,18) -93.3801 estimate D2E/DX2 ! ! D39 D(4,2,17,18) 33.378 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 7 0 0.353547 0.035905 0.377558 2 6 0 -0.879684 0.841764 -0.000419 3 1 0 -0.672797 1.281480 -0.984558 4 1 0 -0.972394 1.636853 0.750522 5 6 0 0.161617 -0.573502 1.748237 6 1 0 -0.723200 -1.205683 1.725562 7 1 0 1.049242 -1.156870 1.992038 8 1 0 0.031579 0.231092 2.472772 9 6 0 0.573676 -1.062331 -0.638517 10 1 0 0.737499 -0.606206 -1.615420 11 1 0 1.451912 -1.634722 -0.340683 12 1 0 -0.310993 -1.694678 -0.662411 13 6 0 1.541703 0.961471 0.393120 14 1 0 1.373196 1.748346 1.129037 15 1 0 2.426678 0.385866 0.663711 16 1 0 1.671484 1.394489 -0.599247 17 8 0 -1.939026 -0.053018 -0.000084 18 1 0 -2.762488 0.397345 0.234631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520899 0.000000 3 H 2.111918 1.097580 0.000000 4 H 2.111932 1.097576 1.796260 0.000000 5 C 1.512275 2.478928 3.406666 2.677142 0.000000 6 H 2.125568 2.682450 3.678759 3.015430 1.087690 7 H 2.124441 3.418359 4.215577 3.665142 1.089786 8 H 2.128775 2.705549 3.681384 2.439318 1.090519 9 C 1.512279 2.478911 2.677104 3.406664 2.470899 10 H 2.128776 2.705573 2.439319 3.681403 3.412756 11 H 2.124446 3.418348 3.665132 4.215589 2.674815 12 H 2.125574 2.682383 3.015327 3.678713 2.700300 13 C 1.506197 2.456077 2.627625 2.627653 2.469235 14 H 2.129990 2.678251 2.978479 2.378549 2.691153 15 H 2.121846 3.403078 3.622936 3.623010 2.688324 16 H 2.129990 2.678164 2.378422 2.978374 3.415168 17 O 2.325169 1.386665 2.086482 2.086493 2.782127 18 H 3.140181 1.948771 2.575834 2.237624 3.432774 6 7 8 9 10 6 H 0.000000 7 H 1.793026 0.000000 8 H 1.786711 1.786947 0.000000 9 C 2.700242 2.674869 3.412760 0.000000 10 H 3.695291 3.662537 4.232340 1.090518 0.000000 11 H 3.030603 2.414969 3.662531 1.089786 1.786948 12 H 2.472133 3.030771 3.695309 1.087691 1.786711 13 C 3.406133 2.699338 2.671868 2.469236 2.671814 14 H 3.671104 3.047949 2.430559 3.415170 3.671521 15 H 3.685416 2.458012 3.005521 2.688251 3.005324 16 H 4.230857 3.689361 3.671524 2.691225 2.430579 17 O 2.405145 3.757231 3.174747 2.782082 3.174762 18 H 2.991867 4.475863 3.583814 3.744733 4.084080 11 12 13 14 15 11 H 0.000000 12 H 1.793024 0.000000 13 C 2.699397 3.406134 0.000000 14 H 3.689366 4.230861 1.090477 0.000000 15 H 2.457998 3.685391 1.089827 1.784014 0.000000 16 H 3.048145 3.671125 1.090478 1.789178 1.784013 17 O 3.757160 2.405040 3.646816 3.935815 4.437636 18 H 4.713963 3.345306 4.343894 4.441739 5.206888 16 17 18 16 H 0.000000 17 O 3.935741 0.000000 18 H 4.620580 0.967475 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.384131 0.001381 0.003951 2 6 0 0.874600 -0.738119 -0.422512 3 1 0 0.795517 -0.884233 -1.507444 4 1 0 0.850477 -1.710093 0.086759 5 6 0 -0.369350 0.207188 1.502084 6 1 0 0.521358 0.773250 1.765300 7 1 0 -1.271434 0.750284 1.783021 8 1 0 -0.353080 -0.768820 1.988267 9 6 0 -0.444889 1.343210 -0.690880 10 1 0 -0.482585 1.177039 -1.768003 11 1 0 -1.345202 1.860671 -0.360265 12 1 0 0.445839 1.909768 -0.428798 13 6 0 -1.579526 -0.828425 -0.384738 14 1 0 -1.526382 -1.792549 0.121999 15 1 0 -2.482760 -0.300162 -0.080060 16 1 0 -1.580995 -0.970051 -1.465979 17 8 0 1.939693 0.064769 -0.043319 18 1 0 2.715600 -0.476053 0.160367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689795 2.7399152 2.7320656 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.1135166319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393324662 A.U. after 14 cycles NFock= 14 Conv=0.26D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34354 -14.64006 -10.46989 -10.41254 -10.40480 Alpha occ. eigenvalues -- -10.40378 -1.23990 -1.17359 -0.92220 -0.91746 Alpha occ. eigenvalues -- -0.90685 -0.79761 -0.73223 -0.70265 -0.69795 Alpha occ. eigenvalues -- -0.66290 -0.63764 -0.60247 -0.59015 -0.58388 Alpha occ. eigenvalues -- -0.57489 -0.57167 -0.57132 -0.53873 -0.47081 Alpha virt. eigenvalues -- -0.12098 -0.09458 -0.06622 -0.06396 -0.05835 Alpha virt. eigenvalues -- -0.04556 -0.02568 -0.02086 -0.01596 -0.00613 Alpha virt. eigenvalues -- -0.00092 0.00421 0.01486 0.02215 0.03988 Alpha virt. eigenvalues -- 0.05156 0.06737 0.28870 0.29901 0.30253 Alpha virt. eigenvalues -- 0.32051 0.33182 0.37527 0.42076 0.42634 Alpha virt. eigenvalues -- 0.46936 0.53168 0.55357 0.55704 0.57967 Alpha virt. eigenvalues -- 0.61097 0.62582 0.64264 0.67147 0.67245 Alpha virt. eigenvalues -- 0.68951 0.69889 0.71195 0.72243 0.73254 Alpha virt. eigenvalues -- 0.73391 0.74501 0.75299 0.78047 0.78378 Alpha virt. eigenvalues -- 0.84610 0.89564 1.00756 1.04357 1.11088 Alpha virt. eigenvalues -- 1.15067 1.26303 1.27834 1.29204 1.31008 Alpha virt. eigenvalues -- 1.33320 1.39612 1.43635 1.59139 1.61635 Alpha virt. eigenvalues -- 1.62637 1.63921 1.64389 1.65534 1.66309 Alpha virt. eigenvalues -- 1.68967 1.71795 1.74229 1.78590 1.82614 Alpha virt. eigenvalues -- 1.83203 1.84570 1.86466 1.87375 1.88880 Alpha virt. eigenvalues -- 1.91202 1.91640 1.92030 1.93055 1.93481 Alpha virt. eigenvalues -- 1.99727 2.10045 2.11617 2.16384 2.21282 Alpha virt. eigenvalues -- 2.23403 2.24511 2.32179 2.38937 2.40410 Alpha virt. eigenvalues -- 2.42797 2.44710 2.45986 2.46843 2.47636 Alpha virt. eigenvalues -- 2.48866 2.51046 2.54818 2.63677 2.67248 Alpha virt. eigenvalues -- 2.69594 2.69975 2.71473 2.74315 2.74785 Alpha virt. eigenvalues -- 2.75613 2.83392 2.98239 3.04444 3.05554 Alpha virt. eigenvalues -- 3.07971 3.19614 3.21487 3.22921 3.23521 Alpha virt. eigenvalues -- 3.25093 3.28412 3.31118 3.33863 3.84019 Alpha virt. eigenvalues -- 3.99257 4.32368 4.33557 4.34439 4.34507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.897024 0.210209 -0.046278 -0.030963 0.224784 -0.028876 2 C 0.210209 4.713366 0.391976 0.383592 -0.036428 -0.005237 3 H -0.046278 0.391976 0.567634 -0.043482 0.005095 0.000303 4 H -0.030963 0.383592 -0.043482 0.570894 -0.007459 -0.000152 5 C 0.224784 -0.036428 0.005095 -0.007459 4.940724 0.389427 6 H -0.028876 -0.005237 0.000303 -0.000152 0.389427 0.472865 7 H -0.029344 0.003982 -0.000131 -0.000060 0.390238 -0.021452 8 H -0.029717 -0.002267 -0.000070 0.004003 0.387574 -0.022214 9 C 0.233181 -0.040819 -0.007182 0.004835 -0.046099 -0.002478 10 H -0.029910 -0.001952 0.004039 -0.000063 0.003822 0.000036 11 H -0.029233 0.003746 -0.000079 -0.000147 -0.003498 -0.000444 12 H -0.027206 -0.005993 -0.000115 0.000240 -0.002466 0.002650 13 C 0.238480 -0.040593 -0.000393 -0.001425 -0.041157 0.003647 14 H -0.028951 -0.003623 -0.000664 0.004256 -0.003372 0.000015 15 H -0.028044 0.003436 -0.000194 -0.000041 -0.003348 0.000001 16 H -0.029268 -0.003093 0.004691 -0.000776 0.004043 -0.000180 17 O -0.064716 0.255316 -0.037508 -0.030510 -0.002089 0.012504 18 H 0.004235 -0.020606 0.002277 -0.007755 0.000380 -0.000385 7 8 9 10 11 12 1 N -0.029344 -0.029717 0.233181 -0.029910 -0.029233 -0.027206 2 C 0.003982 -0.002267 -0.040819 -0.001952 0.003746 -0.005993 3 H -0.000131 -0.000070 -0.007182 0.004039 -0.000079 -0.000115 4 H -0.000060 0.004003 0.004835 -0.000063 -0.000147 0.000240 5 C 0.390238 0.387574 -0.046099 0.003822 -0.003498 -0.002466 6 H -0.021452 -0.022214 -0.002478 0.000036 -0.000444 0.002650 7 H 0.503885 -0.024218 -0.003514 0.000042 0.003291 -0.000356 8 H -0.024218 0.514423 0.003835 -0.000202 0.000046 0.000024 9 C -0.003514 0.003835 4.938950 0.387733 0.390757 0.390923 10 H 0.000042 -0.000202 0.387733 0.508095 -0.024385 -0.021274 11 H 0.003291 0.000046 0.390757 -0.024385 0.505459 -0.021851 12 H -0.000356 0.000024 0.390923 -0.021274 -0.021851 0.466927 13 C -0.002963 -0.003059 -0.043276 -0.002842 -0.003400 0.003503 14 H -0.000369 0.003275 0.003963 0.000017 0.000021 -0.000181 15 H 0.003027 -0.000396 -0.002733 -0.000454 0.003258 0.000021 16 H 0.000017 0.000015 -0.003409 0.003305 -0.000397 0.000016 17 O 0.000314 -0.000687 -0.004064 -0.000534 0.000091 0.009402 18 H 0.000001 -0.000046 0.000124 -0.000012 -0.000002 -0.000184 13 14 15 16 17 18 1 N 0.238480 -0.028951 -0.028044 -0.029268 -0.064716 0.004235 2 C -0.040593 -0.003623 0.003436 -0.003093 0.255316 -0.020606 3 H -0.000393 -0.000664 -0.000194 0.004691 -0.037508 0.002277 4 H -0.001425 0.004256 -0.000041 -0.000776 -0.030510 -0.007755 5 C -0.041157 -0.003372 -0.003348 0.004043 -0.002089 0.000380 6 H 0.003647 0.000015 0.000001 -0.000180 0.012504 -0.000385 7 H -0.002963 -0.000369 0.003027 0.000017 0.000314 0.000001 8 H -0.003059 0.003275 -0.000396 0.000015 -0.000687 -0.000046 9 C -0.043276 0.003963 -0.002733 -0.003409 -0.004064 0.000124 10 H -0.002842 0.000017 -0.000454 0.003305 -0.000534 -0.000012 11 H -0.003400 0.000021 0.003258 -0.000397 0.000091 -0.000002 12 H 0.003503 -0.000181 0.000021 0.000016 0.009402 -0.000184 13 C 4.920418 0.389061 0.392021 0.389190 0.002292 -0.000130 14 H 0.389061 0.504748 -0.022791 -0.023749 0.000007 -0.000009 15 H 0.392021 -0.022791 0.494639 -0.022877 -0.000085 0.000004 16 H 0.389190 -0.023749 -0.022877 0.501735 0.000022 0.000000 17 O 0.002292 0.000007 -0.000085 0.000022 8.074952 0.299308 18 H -0.000130 -0.000009 0.000004 0.000000 0.299308 0.361292 Mulliken charges: 1 1 N -0.405407 2 C 0.194987 3 H 0.160080 4 H 0.155015 5 C -0.200169 6 H 0.199970 7 H 0.177610 8 H 0.169680 9 C -0.200727 10 H 0.174539 11 H 0.176769 12 H 0.205920 13 C -0.199373 14 H 0.178345 15 H 0.184556 16 H 0.180712 17 O -0.514015 18 H 0.361509 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.405407 2 C 0.510082 5 C 0.347090 9 C 0.356501 13 C 0.344241 17 O -0.152506 Electronic spatial extent (au): = 600.5840 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9178 Y= -1.4375 Z= 0.1422 Tot= 1.7114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2338 YY= -30.2806 ZZ= -31.1265 XY= -3.5182 XZ= 0.9444 YZ= 0.0391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6465 YY= -1.4003 ZZ= -2.2462 XY= -3.5182 XZ= 0.9444 YZ= 0.0391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2252 YYY= 0.3486 ZZZ= 1.1549 XYY= 1.1489 XXY= -9.9107 XXZ= 2.6339 XZZ= -0.2195 YZZ= 0.3054 YYZ= -0.6621 XYZ= -0.3377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.3221 YYYY= -179.9594 ZZZZ= -175.0188 XXXY= -23.3362 XXXZ= 9.1821 YYYX= -1.4760 YYYZ= -4.9583 ZZZX= 0.6564 ZZZY= 1.5494 XXYY= -78.4325 XXZZ= -87.7254 YYZZ= -60.6669 XXYZ= 2.8808 YYXZ= 0.8144 ZZXY= -0.6922 N-N= 2.861135166319D+02 E-N=-1.234426463529D+03 KE= 2.866435061176D+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 7 0.003330365 0.000227898 0.001835455 2 6 -0.001793805 -0.000893845 0.002744813 3 1 -0.000486261 -0.001026944 -0.000150050 4 1 -0.000128949 -0.000391701 -0.001220441 5 6 0.000420872 0.000094344 -0.000602416 6 1 0.000277260 -0.000027088 -0.000245372 7 1 -0.000083584 0.000027788 0.000146075 8 1 0.000245277 0.000092637 0.000146515 9 6 -0.000199123 0.000480191 -0.000022856 10 1 -0.000060411 -0.000019680 -0.000021093 11 1 -0.000073293 -0.000118001 0.000004205 12 1 -0.000165352 -0.000217342 -0.000034278 13 6 0.000238329 -0.000519933 -0.000124394 14 1 0.000051589 0.000016356 0.000044258 15 1 0.000161248 0.000155788 -0.000108411 16 1 -0.000020705 0.000059581 -0.000007800 17 8 -0.002000877 0.002892513 -0.002338489 18 1 0.000287421 -0.000832562 -0.000045720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330365 RMS 0.000954933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005096424 RMS 0.000831492 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00287 0.01868 Eigenvalues --- 0.04648 0.04726 0.04862 0.05705 0.05800 Eigenvalues --- 0.05875 0.05875 0.05886 0.05902 0.05902 Eigenvalues --- 0.06407 0.10508 0.13437 0.14302 0.14477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22055 0.30280 0.31123 0.31123 0.31736 Eigenvalues --- 0.33951 0.33952 0.34753 0.34753 0.34758 Eigenvalues --- 0.34758 0.34833 0.34837 0.34837 0.35081 Eigenvalues --- 0.35081 0.47904 0.53896 RFO step: Lambda=-4.62492152D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03591197 RMS(Int)= 0.00079794 Iteration 2 RMS(Cart)= 0.00104056 RMS(Int)= 0.00005166 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00005165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87408 0.00346 0.00000 0.01141 0.01141 2.88549 R2 2.85779 -0.00069 0.00000 -0.00221 -0.00221 2.85558 R3 2.85779 -0.00011 0.00000 -0.00037 -0.00037 2.85743 R4 2.84630 0.00016 0.00000 0.00051 0.00051 2.84680 R5 2.07413 -0.00037 0.00000 -0.00109 -0.00109 2.07304 R6 2.07412 -0.00111 0.00000 -0.00326 -0.00326 2.07086 R7 2.62042 -0.00002 0.00000 -0.00004 -0.00004 2.62038 R8 2.05544 -0.00020 0.00000 -0.00058 -0.00058 2.05485 R9 2.05940 -0.00005 0.00000 -0.00014 -0.00014 2.05926 R10 2.06078 0.00014 0.00000 0.00039 0.00039 2.06117 R11 2.06078 0.00000 0.00000 0.00001 0.00001 2.06079 R12 2.05940 0.00000 0.00000 0.00001 0.00001 2.05941 R13 2.05544 0.00026 0.00000 0.00074 0.00074 2.05618 R14 2.06070 0.00003 0.00000 0.00010 0.00010 2.06080 R15 2.05947 0.00002 0.00000 0.00006 0.00006 2.05953 R16 2.06070 0.00003 0.00000 0.00008 0.00008 2.06079 R17 1.82826 -0.00064 0.00000 -0.00119 -0.00119 1.82707 A1 1.91332 0.00064 0.00000 0.00736 0.00736 1.92067 A2 1.91329 -0.00070 0.00000 -0.00722 -0.00721 1.90608 A3 1.89295 0.00017 0.00000 0.00222 0.00219 1.89514 A4 1.91219 0.00003 0.00000 -0.00082 -0.00081 1.91139 A5 1.91599 -0.00034 0.00000 0.00000 -0.00002 1.91597 A6 1.91599 0.00020 0.00000 -0.00151 -0.00151 1.91448 A7 1.85695 -0.00152 0.00000 -0.01036 -0.01024 1.84671 A8 1.85698 -0.00056 0.00000 0.00611 0.00591 1.86288 A9 1.85198 0.00510 0.00000 0.02449 0.02439 1.87637 A10 1.91684 0.00050 0.00000 -0.00224 -0.00224 1.91460 A11 1.98529 -0.00241 0.00000 -0.02148 -0.02140 1.96389 A12 1.98531 -0.00087 0.00000 0.00539 0.00508 1.99039 A13 1.89501 -0.00030 0.00000 -0.00169 -0.00169 1.89332 A14 1.89137 0.00021 0.00000 0.00084 0.00084 1.89221 A15 1.89653 0.00007 0.00000 0.00077 0.00077 1.89730 A16 1.93490 -0.00004 0.00000 -0.00089 -0.00089 1.93401 A17 1.92375 0.00023 0.00000 0.00247 0.00247 1.92623 A18 1.92137 -0.00018 0.00000 -0.00149 -0.00149 1.91988 A19 1.89653 0.00001 0.00000 0.00025 0.00025 1.89678 A20 1.89137 0.00010 0.00000 0.00066 0.00066 1.89203 A21 1.89501 0.00007 0.00000 0.00023 0.00023 1.89524 A22 1.92138 0.00000 0.00000 0.00049 0.00049 1.92187 A23 1.92375 -0.00006 0.00000 -0.00049 -0.00049 1.92326 A24 1.93490 -0.00012 0.00000 -0.00109 -0.00109 1.93380 A25 1.90551 0.00001 0.00000 0.00006 0.00006 1.90556 A26 1.89502 0.00034 0.00000 0.00235 0.00235 1.89738 A27 1.90551 -0.00006 0.00000 -0.00057 -0.00057 1.90494 A28 1.91669 -0.00012 0.00000 -0.00034 -0.00034 1.91635 A29 1.92410 -0.00003 0.00000 -0.00064 -0.00064 1.92346 A30 1.91669 -0.00014 0.00000 -0.00081 -0.00081 1.91587 A31 1.92827 0.00106 0.00000 0.00661 0.00661 1.93489 D1 3.11344 0.00001 0.00000 -0.05915 -0.05913 3.05431 D2 1.07014 0.00043 0.00000 -0.05454 -0.05445 1.01569 D3 -1.04982 -0.00092 0.00000 -0.07676 -0.07683 -1.12665 D4 -1.07014 0.00001 0.00000 -0.06007 -0.06006 -1.13020 D5 -3.11344 0.00043 0.00000 -0.05546 -0.05539 3.11436 D6 1.04978 -0.00092 0.00000 -0.07767 -0.07777 0.97202 D7 1.02164 -0.00005 0.00000 -0.06482 -0.06482 0.95682 D8 -1.02166 0.00037 0.00000 -0.06021 -0.06014 -1.08181 D9 3.14157 -0.00099 0.00000 -0.08243 -0.08252 3.05904 D10 1.02453 -0.00019 0.00000 -0.00064 -0.00064 1.02389 D11 3.12753 -0.00029 0.00000 -0.00221 -0.00221 3.12532 D12 -1.06805 -0.00034 0.00000 -0.00308 -0.00308 -1.07113 D13 -1.07575 0.00025 0.00000 0.00418 0.00418 -1.07157 D14 1.02726 0.00016 0.00000 0.00260 0.00260 1.02986 D15 3.11486 0.00011 0.00000 0.00173 0.00173 3.11660 D16 3.10218 0.00020 0.00000 0.00656 0.00656 3.10874 D17 -1.07800 0.00010 0.00000 0.00499 0.00499 -1.07302 D18 1.00960 0.00005 0.00000 0.00411 0.00412 1.01372 D19 1.06815 -0.00018 0.00000 -0.00144 -0.00144 1.06671 D20 -3.12743 -0.00011 0.00000 -0.00032 -0.00032 -3.12775 D21 -1.02443 -0.00016 0.00000 -0.00112 -0.00112 -1.02555 D22 -3.11475 0.00019 0.00000 0.00263 0.00263 -3.11212 D23 -1.02714 0.00026 0.00000 0.00374 0.00375 -1.02339 D24 1.07586 0.00021 0.00000 0.00295 0.00295 1.07881 D25 -1.00949 -0.00009 0.00000 0.00117 0.00116 -1.00833 D26 1.07812 -0.00002 0.00000 0.00228 0.00228 1.08040 D27 -3.10206 -0.00007 0.00000 0.00149 0.00148 -3.10058 D28 1.05239 0.00044 0.00000 0.01860 0.01860 1.07099 D29 -3.14150 0.00050 0.00000 0.01962 0.01962 -3.12188 D30 -1.05221 0.00050 0.00000 0.01969 0.01969 -1.03252 D31 -1.03774 -0.00024 0.00000 0.00831 0.00832 -1.02942 D32 1.05156 -0.00018 0.00000 0.00933 0.00933 1.06089 D33 3.14085 -0.00018 0.00000 0.00940 0.00941 -3.13293 D34 -3.14070 -0.00019 0.00000 0.01028 0.01027 -3.13043 D35 -1.05140 -0.00013 0.00000 0.01129 0.01129 -1.04012 D36 1.03789 -0.00012 0.00000 0.01137 0.01136 1.04925 D37 2.61799 0.00057 0.00000 0.00652 0.00666 2.62465 D38 -1.62979 0.00066 0.00000 -0.00220 -0.00228 -1.63207 D39 0.58256 -0.00152 0.00000 -0.01946 -0.01951 0.56304 Item Value Threshold Converged? Maximum Force 0.005096 0.000015 NO RMS Force 0.000831 0.000010 NO Maximum Displacement 0.174803 0.000060 NO RMS Displacement 0.035831 0.000040 NO Predicted change in Energy=-2.427647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.355009 0.036149 0.390036 2 6 0 -0.886214 0.842124 0.014133 3 1 0 -0.652177 1.321719 -0.944322 4 1 0 -1.012401 1.606905 0.788780 5 6 0 0.182496 -0.570374 1.763285 6 1 0 -0.700429 -1.204960 1.751349 7 1 0 1.073972 -1.151729 1.997310 8 1 0 0.061265 0.235050 2.488734 9 6 0 0.560064 -1.064603 -0.626183 10 1 0 0.712953 -0.611171 -1.606112 11 1 0 1.439817 -1.639551 -0.337882 12 1 0 -0.326641 -1.695107 -0.638267 13 6 0 1.545870 0.958791 0.386239 14 1 0 1.394433 1.742319 1.129478 15 1 0 2.436251 0.381461 0.634640 16 1 0 1.655483 1.397185 -0.606249 17 8 0 -1.947042 -0.045753 -0.081250 18 1 0 -2.781159 0.389145 0.142129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526935 0.000000 3 H 2.108939 1.097005 0.000000 4 H 2.120397 1.095852 1.792968 0.000000 5 C 1.511107 2.489342 3.407026 2.667955 0.000000 6 H 2.123081 2.691280 3.695007 2.988386 1.087381 7 H 2.123980 3.427939 4.213162 3.663818 1.089711 8 H 2.128469 2.718438 3.670929 2.434048 1.090726 9 C 1.512086 2.477364 2.695417 3.407598 2.469084 10 H 2.128791 2.700850 2.457154 3.692183 3.411141 11 H 2.124769 3.419509 3.676048 4.221637 2.671872 12 H 2.125864 2.678859 3.049734 3.661969 2.700313 13 C 1.506464 2.463150 2.594902 2.669615 2.468480 14 H 2.130304 2.693640 2.943835 2.434597 2.686830 15 H 2.123827 3.411160 3.593827 3.663151 2.694298 16 H 2.129844 2.674545 2.333513 3.017896 3.414040 17 O 2.351224 1.386644 2.071606 2.088489 2.865740 18 H 3.165693 1.952534 2.565665 2.242677 3.511705 6 7 8 9 10 6 H 0.000000 7 H 1.792157 0.000000 8 H 1.788168 1.786121 0.000000 9 C 2.694662 2.674772 3.411833 0.000000 10 H 3.690905 3.661582 4.231849 1.090521 0.000000 11 H 3.022319 2.413490 3.661187 1.089792 1.787262 12 H 2.467838 3.033684 3.695147 1.088084 1.786727 13 C 3.404586 2.696764 2.673638 2.467982 2.669830 14 H 3.669009 3.038312 2.428327 3.414283 3.672435 15 H 3.688161 2.462386 3.016564 2.683440 2.996004 16 H 4.228445 3.689666 3.670287 2.694576 2.433430 17 O 2.501245 3.830159 3.273678 2.760542 3.117767 18 H 3.075743 4.547309 3.689129 3.723904 4.033087 11 12 13 14 15 11 H 0.000000 12 H 1.792677 0.000000 13 C 2.699441 3.405742 0.000000 14 H 3.686767 4.231183 1.090529 0.000000 15 H 2.454214 3.683204 1.089859 1.783868 0.000000 16 H 3.056190 3.673160 1.090521 1.788858 1.783564 17 O 3.751915 2.378305 3.664436 3.978508 4.461868 18 H 4.707723 3.313274 4.371186 4.499056 5.240610 16 17 18 16 H 0.000000 17 O 3.916106 0.000000 18 H 4.610857 0.966843 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 7 0 -0.389131 0.001549 0.005273 2 6 0 0.888177 -0.823041 -0.136382 3 1 0 0.821521 -1.311336 -1.116457 4 1 0 0.864638 -1.579911 0.655757 5 6 0 -0.454919 0.622415 1.381369 6 1 0 0.424540 1.246645 1.520249 7 1 0 -1.365898 1.216710 1.447702 8 1 0 -0.475151 -0.175623 2.124610 9 6 0 -0.395829 1.092362 -1.041859 10 1 0 -0.378471 0.629040 -2.028908 11 1 0 -1.304990 1.680766 -0.919972 12 1 0 0.487321 1.712466 -0.902414 13 6 0 -1.572681 -0.907353 -0.200973 14 1 0 -1.566053 -1.683632 0.564926 15 1 0 -2.485188 -0.316923 -0.120260 16 1 0 -1.510308 -1.356286 -1.192842 17 8 0 1.960904 0.051408 -0.050489 18 1 0 2.736238 -0.390329 0.321681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713234 2.7115006 2.7041275 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5190226711 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989543 0.143157 0.017619 0.000793 Ang= 16.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393349757 A.U. after 12 cycles NFock= 12 Conv=0.31D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000110126 -0.000825646 0.000832675 2 6 -0.001730582 0.000966842 -0.001562803 3 1 0.000623649 -0.000075102 -0.000075325 4 1 0.000251840 -0.000310766 0.000154734 5 6 -0.000172543 0.000853961 -0.000909589 6 1 -0.000511456 -0.000335594 -0.000133235 7 1 -0.000214411 -0.000273633 0.000165080 8 1 0.000080776 -0.000074440 0.000039951 9 6 -0.000115203 -0.000202652 -0.000223132 10 1 -0.000119987 -0.000038398 -0.000024373 11 1 0.000068720 0.000072952 0.000058508 12 1 0.000164113 0.000080763 -0.000128436 13 6 -0.000564936 0.000413267 -0.000124272 14 1 -0.000053292 0.000127811 0.000013799 15 1 -0.000149573 -0.000155464 0.000109554 16 1 0.000045082 -0.000040476 0.000079645 17 8 0.001883876 -0.000150131 0.000902952 18 1 0.000403803 -0.000033294 0.000824269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883876 RMS 0.000552624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173970 RMS 0.000559080 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.51D-05 DEPred=-2.43D-04 R= 1.03D-01 Trust test= 1.03D-01 RLast= 2.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.00230 0.00283 0.00352 0.01831 Eigenvalues --- 0.04606 0.04724 0.04899 0.05801 0.05865 Eigenvalues --- 0.05872 0.05875 0.05881 0.05895 0.06117 Eigenvalues --- 0.06505 0.11031 0.13553 0.14428 0.14559 Eigenvalues --- 0.15816 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16146 Eigenvalues --- 0.24904 0.29616 0.31118 0.31415 0.31845 Eigenvalues --- 0.33832 0.33965 0.34752 0.34753 0.34757 Eigenvalues --- 0.34762 0.34833 0.34837 0.34838 0.35078 Eigenvalues --- 0.35239 0.48539 0.53837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.30204141D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54462 0.45538 Iteration 1 RMS(Cart)= 0.02719038 RMS(Int)= 0.00045690 Iteration 2 RMS(Cart)= 0.00063879 RMS(Int)= 0.00002091 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88549 -0.00101 -0.00519 0.00521 0.00001 2.88550 R2 2.85558 -0.00074 0.00101 -0.00265 -0.00164 2.85393 R3 2.85743 0.00028 0.00017 0.00026 0.00042 2.85785 R4 2.84680 -0.00036 -0.00023 -0.00031 -0.00054 2.84627 R5 2.07304 0.00017 0.00049 -0.00040 0.00009 2.07313 R6 2.07086 -0.00014 0.00148 -0.00223 -0.00074 2.07012 R7 2.62038 -0.00175 0.00002 -0.00202 -0.00200 2.61838 R8 2.05485 0.00061 0.00027 0.00059 0.00086 2.05571 R9 2.05926 0.00001 0.00006 -0.00008 -0.00001 2.05924 R10 2.06117 -0.00004 -0.00018 0.00018 0.00001 2.06118 R11 2.06079 -0.00001 0.00000 -0.00001 -0.00002 2.06077 R12 2.05941 0.00003 -0.00001 0.00006 0.00005 2.05946 R13 2.05618 -0.00018 -0.00034 0.00018 -0.00016 2.05602 R14 2.06080 0.00011 -0.00004 0.00023 0.00019 2.06099 R15 2.05953 -0.00002 -0.00003 0.00001 -0.00001 2.05952 R16 2.06079 -0.00008 -0.00004 -0.00008 -0.00012 2.06067 R17 1.82707 -0.00017 0.00054 -0.00091 -0.00037 1.82670 A1 1.92067 -0.00066 -0.00335 -0.00010 -0.00344 1.91723 A2 1.90608 0.00035 0.00329 -0.00379 -0.00051 1.90557 A3 1.89514 -0.00008 -0.00100 0.00077 -0.00021 1.89493 A4 1.91139 -0.00001 0.00037 -0.00028 0.00007 1.91146 A5 1.91597 0.00050 0.00001 0.00256 0.00258 1.91855 A6 1.91448 -0.00010 0.00069 0.00081 0.00150 1.91598 A7 1.84671 0.00065 0.00466 -0.00397 0.00064 1.84736 A8 1.86288 0.00013 -0.00269 0.00034 -0.00227 1.86062 A9 1.87637 -0.00317 -0.01111 0.00640 -0.00467 1.87170 A10 1.91460 -0.00002 0.00102 0.00116 0.00218 1.91678 A11 1.96389 0.00165 0.00975 -0.00503 0.00468 1.96857 A12 1.99039 0.00059 -0.00231 0.00113 -0.00107 1.98933 A13 1.89332 -0.00031 0.00077 -0.00240 -0.00163 1.89169 A14 1.89221 0.00047 -0.00038 0.00221 0.00183 1.89403 A15 1.89730 0.00011 -0.00035 0.00102 0.00067 1.89797 A16 1.93401 -0.00016 0.00041 -0.00149 -0.00108 1.93293 A17 1.92623 0.00006 -0.00113 0.00150 0.00038 1.92660 A18 1.91988 -0.00015 0.00068 -0.00080 -0.00012 1.91976 A19 1.89678 0.00003 -0.00011 0.00018 0.00007 1.89685 A20 1.89203 -0.00016 -0.00030 -0.00009 -0.00039 1.89164 A21 1.89524 0.00018 -0.00010 0.00078 0.00068 1.89592 A22 1.92187 0.00005 -0.00022 0.00044 0.00022 1.92209 A23 1.92326 -0.00013 0.00023 -0.00087 -0.00065 1.92261 A24 1.93380 0.00003 0.00050 -0.00041 0.00009 1.93389 A25 1.90556 0.00004 -0.00003 0.00016 0.00014 1.90570 A26 1.89738 -0.00034 -0.00107 0.00018 -0.00089 1.89649 A27 1.90494 0.00012 0.00026 0.00014 0.00040 1.90534 A28 1.91635 0.00011 0.00016 -0.00002 0.00014 1.91648 A29 1.92346 -0.00004 0.00029 -0.00033 -0.00004 1.92341 A30 1.91587 0.00011 0.00037 -0.00013 0.00024 1.91612 A31 1.93489 -0.00055 -0.00301 0.00220 -0.00081 1.93408 D1 3.05431 0.00033 0.02692 0.02832 0.05523 3.10955 D2 1.01569 -0.00002 0.02479 0.02874 0.05350 1.06919 D3 -1.12665 0.00097 0.03499 0.02362 0.05864 -1.06801 D4 -1.13020 0.00012 0.02735 0.02554 0.05289 -1.07731 D5 3.11436 -0.00023 0.02522 0.02596 0.05116 -3.11767 D6 0.97202 0.00077 0.03541 0.02084 0.05630 1.02831 D7 0.95682 0.00016 0.02952 0.02477 0.05428 1.01110 D8 -1.08181 -0.00019 0.02739 0.02519 0.05255 -1.02926 D9 3.05904 0.00080 0.03758 0.02007 0.05769 3.11673 D10 1.02389 0.00002 0.00029 -0.01635 -0.01605 1.00784 D11 3.12532 -0.00008 0.00101 -0.01825 -0.01725 3.10808 D12 -1.07113 0.00007 0.00140 -0.01735 -0.01595 -1.08708 D13 -1.07157 0.00000 -0.00190 -0.01144 -0.01334 -1.08491 D14 1.02986 -0.00010 -0.00119 -0.01335 -0.01453 1.01533 D15 3.11660 0.00006 -0.00079 -0.01245 -0.01324 3.10336 D16 3.10874 -0.00018 -0.00299 -0.01386 -0.01685 3.09189 D17 -1.07302 -0.00028 -0.00227 -0.01577 -0.01804 -1.09106 D18 1.01372 -0.00012 -0.00187 -0.01487 -0.01674 0.99697 D19 1.06671 0.00019 0.00065 -0.00422 -0.00357 1.06314 D20 -3.12775 0.00018 0.00015 -0.00364 -0.00349 -3.13124 D21 -1.02555 0.00022 0.00051 -0.00373 -0.00322 -1.02877 D22 -3.11212 -0.00041 -0.00120 -0.00685 -0.00806 -3.12017 D23 -1.02339 -0.00042 -0.00171 -0.00627 -0.00798 -1.03137 D24 1.07881 -0.00038 -0.00134 -0.00636 -0.00771 1.07110 D25 -1.00833 0.00014 -0.00053 -0.00337 -0.00390 -1.01222 D26 1.08040 0.00013 -0.00104 -0.00279 -0.00382 1.07658 D27 -3.10058 0.00017 -0.00067 -0.00288 -0.00355 -3.10413 D28 1.07099 -0.00031 -0.00847 0.00162 -0.00685 1.06414 D29 -3.12188 -0.00035 -0.00893 0.00180 -0.00713 -3.12902 D30 -1.03252 -0.00035 -0.00897 0.00184 -0.00713 -1.03964 D31 -1.02942 0.00025 -0.00379 -0.00028 -0.00406 -1.03348 D32 1.06089 0.00020 -0.00425 -0.00009 -0.00434 1.05655 D33 -3.13293 0.00020 -0.00428 -0.00005 -0.00434 -3.13727 D34 -3.13043 0.00001 -0.00468 -0.00204 -0.00672 -3.13714 D35 -1.04012 -0.00004 -0.00514 -0.00186 -0.00700 -1.04711 D36 1.04925 -0.00004 -0.00517 -0.00182 -0.00699 1.04226 D37 2.62465 -0.00094 -0.00303 -0.01422 -0.01731 2.60734 D38 -1.63207 -0.00119 0.00104 -0.01790 -0.01682 -1.64890 D39 0.56304 0.00068 0.00889 -0.01963 -0.01073 0.55232 Item Value Threshold Converged? Maximum Force 0.003174 0.000015 NO RMS Force 0.000559 0.000010 NO Maximum Displacement 0.127284 0.000060 NO RMS Displacement 0.027201 0.000040 NO Predicted change in Energy=-1.206957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.356601 0.035728 0.385116 2 6 0 -0.884636 0.838513 0.002471 3 1 0 -0.666926 1.276913 -0.979331 4 1 0 -0.986289 1.633002 0.749789 5 6 0 0.170503 -0.575012 1.753758 6 1 0 -0.720579 -1.198649 1.732919 7 1 0 1.052467 -1.169713 1.990242 8 1 0 0.055453 0.227770 2.483136 9 6 0 0.571892 -1.061722 -0.632890 10 1 0 0.726355 -0.605293 -1.611169 11 1 0 1.453600 -1.632337 -0.341861 12 1 0 -0.311064 -1.697183 -0.650849 13 6 0 1.543627 0.962806 0.393827 14 1 0 1.380417 1.747208 1.133789 15 1 0 2.432612 0.388646 0.654255 16 1 0 1.663902 1.399818 -0.597966 17 8 0 -1.951563 -0.044966 -0.028874 18 1 0 -2.774821 0.402070 0.209485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526942 0.000000 3 H 2.109471 1.097054 0.000000 4 H 2.118401 1.095458 1.794058 0.000000 5 C 1.510237 2.485634 3.405978 2.687275 0.000000 6 H 2.121456 2.677945 3.672545 3.009218 1.087834 7 H 2.124557 3.425868 4.214339 3.681095 1.089704 8 H 2.128205 2.722218 3.689338 2.462600 1.090728 9 C 1.512311 2.477105 2.669065 3.406063 2.468621 10 H 2.129033 2.698834 2.425521 3.676579 3.410663 11 H 2.124699 3.419212 3.656055 4.219858 2.675050 12 H 2.126495 2.680591 3.013269 3.675302 2.696907 13 C 1.506180 2.462736 2.621216 2.641277 2.469770 14 H 2.130229 2.689995 2.979609 2.400374 2.690904 15 H 2.122924 3.410474 3.614520 3.639565 2.693452 16 H 2.129842 2.677803 2.365017 2.982336 3.414791 17 O 2.346385 1.385587 2.073891 2.086539 2.821682 18 H 3.157667 1.950932 2.573296 2.237402 3.466180 6 7 8 9 10 6 H 0.000000 7 H 1.791855 0.000000 8 H 1.788777 1.786040 0.000000 9 C 2.699311 2.668976 3.411615 0.000000 10 H 3.691695 3.659929 4.231718 1.090512 0.000000 11 H 3.036421 2.411148 3.659976 1.089821 1.787413 12 H 2.469531 3.018742 3.696166 1.088000 1.786247 13 C 3.404656 2.708766 2.668361 2.469236 2.673364 14 H 3.667590 3.057694 2.425894 3.415400 3.673806 15 H 3.691292 2.473489 3.003593 2.687487 3.005224 16 H 4.227387 3.697994 3.667969 2.693117 2.434346 17 O 2.439307 3.790261 3.226871 2.786835 3.160517 18 H 3.017128 4.504412 3.634601 3.748703 4.072812 11 12 13 14 15 11 H 0.000000 12 H 1.792685 0.000000 13 C 2.698909 3.406871 0.000000 14 H 3.688391 4.232006 1.090628 0.000000 15 H 2.456641 3.685341 1.089851 1.784029 0.000000 16 H 3.050210 3.673513 1.090458 1.788860 1.783659 17 O 3.769992 2.409961 3.662053 3.958000 4.458214 18 H 4.724653 3.349200 4.358601 4.464274 5.226410 16 17 18 16 H 0.000000 17 O 3.934825 0.000000 18 H 4.620577 0.966649 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 7 0 -0.389490 0.001588 0.005819 2 6 0 0.884417 -0.806749 -0.229348 3 1 0 0.812175 -1.187903 -1.255521 4 1 0 0.860795 -1.641577 0.479548 5 6 0 -0.404812 0.535085 1.418604 6 1 0 0.487498 1.139390 1.566867 7 1 0 -1.304292 1.135559 1.552102 8 1 0 -0.412585 -0.307368 2.111352 9 6 0 -0.433029 1.155637 -0.970582 10 1 0 -0.443541 0.754920 -1.984747 11 1 0 -1.340854 1.729182 -0.784543 12 1 0 0.450973 1.771773 -0.820044 13 6 0 -1.576570 -0.898576 -0.215827 14 1 0 -1.538099 -1.724287 0.495642 15 1 0 -2.486898 -0.319720 -0.060893 16 1 0 -1.550979 -1.279940 -1.237104 17 8 0 1.955638 0.053698 -0.050555 18 1 0 2.727097 -0.423120 0.283970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713138 2.7185667 2.7109840 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6802630110 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 -0.032187 -0.010882 -0.000425 Ang= -3.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393472003 A.U. after 12 cycles NFock= 12 Conv=0.19D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000196223 -0.000484448 0.000527812 2 6 -0.001038985 0.000421753 -0.000492815 3 1 0.000390911 -0.000041188 0.000005190 4 1 0.000024635 0.000020258 0.000163013 5 6 -0.000157541 0.000264049 -0.000293693 6 1 -0.000011395 -0.000038226 0.000066380 7 1 0.000034668 -0.000018034 0.000039860 8 1 -0.000018350 -0.000027414 0.000015203 9 6 0.000012959 0.000109757 0.000012918 10 1 0.000017101 -0.000016348 0.000011467 11 1 -0.000027690 -0.000077557 -0.000048099 12 1 -0.000102754 -0.000020900 0.000031929 13 6 -0.000365507 0.000059130 -0.000116620 14 1 -0.000004660 -0.000024379 -0.000009815 15 1 -0.000027938 -0.000074378 0.000007252 16 1 -0.000008336 0.000021820 -0.000029647 17 8 0.000926496 0.000026351 -0.000580698 18 1 0.000160161 -0.000100245 0.000690365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038985 RMS 0.000283083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321730 RMS 0.000220246 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-04 DEPred=-1.21D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2512D-01 Trust test= 1.01D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Eigenvalues --- 0.00226 0.00230 0.00286 0.00548 0.01341 Eigenvalues --- 0.04516 0.04725 0.04907 0.05799 0.05864 Eigenvalues --- 0.05874 0.05877 0.05879 0.05897 0.06091 Eigenvalues --- 0.06449 0.10735 0.13535 0.14457 0.14542 Eigenvalues --- 0.15876 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16059 0.16235 Eigenvalues --- 0.24746 0.29534 0.31098 0.31215 0.31797 Eigenvalues --- 0.33912 0.33959 0.34752 0.34753 0.34757 Eigenvalues --- 0.34766 0.34833 0.34837 0.34840 0.35068 Eigenvalues --- 0.35201 0.47163 0.53837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.21410918D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66588 0.11905 0.21507 Iteration 1 RMS(Cart)= 0.00576635 RMS(Int)= 0.00005804 Iteration 2 RMS(Cart)= 0.00006067 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88550 -0.00015 -0.00246 0.00347 0.00101 2.88651 R2 2.85393 -0.00021 0.00102 -0.00243 -0.00140 2.85253 R3 2.85785 -0.00002 -0.00006 0.00014 0.00007 2.85792 R4 2.84627 -0.00033 0.00007 -0.00103 -0.00096 2.84531 R5 2.07313 0.00006 0.00020 -0.00017 0.00003 2.07316 R6 2.07012 0.00012 0.00095 -0.00133 -0.00039 2.06973 R7 2.61838 -0.00079 0.00068 -0.00271 -0.00204 2.61634 R8 2.05571 0.00003 -0.00016 0.00047 0.00031 2.05602 R9 2.05924 0.00005 0.00004 0.00005 0.00008 2.05932 R10 2.06118 -0.00001 -0.00009 0.00012 0.00003 2.06121 R11 2.06077 -0.00001 0.00000 -0.00004 -0.00004 2.06073 R12 2.05946 0.00000 -0.00002 0.00005 0.00003 2.05949 R13 2.05602 0.00010 -0.00011 0.00035 0.00025 2.05627 R14 2.06099 -0.00002 -0.00008 0.00011 0.00003 2.06101 R15 2.05952 0.00002 -0.00001 0.00005 0.00004 2.05957 R16 2.06067 0.00003 0.00002 0.00002 0.00004 2.06071 R17 1.82670 -0.00001 0.00038 -0.00068 -0.00030 1.82640 A1 1.91723 -0.00006 -0.00043 -0.00087 -0.00130 1.91593 A2 1.90557 -0.00001 0.00172 -0.00339 -0.00167 1.90390 A3 1.89493 -0.00007 -0.00040 -0.00028 -0.00067 1.89425 A4 1.91146 0.00001 0.00015 0.00031 0.00046 1.91192 A5 1.91855 0.00008 -0.00086 0.00273 0.00187 1.92042 A6 1.91598 0.00005 -0.00018 0.00146 0.00128 1.91726 A7 1.84736 0.00021 0.00199 -0.00257 -0.00060 1.84676 A8 1.86062 0.00006 -0.00051 -0.00099 -0.00148 1.85914 A9 1.87170 -0.00132 -0.00369 -0.00024 -0.00391 1.86779 A10 1.91678 -0.00001 -0.00025 0.00225 0.00200 1.91878 A11 1.96857 0.00054 0.00304 -0.00084 0.00219 1.97076 A12 1.98933 0.00043 -0.00074 0.00191 0.00121 1.99053 A13 1.89169 0.00010 0.00091 -0.00121 -0.00030 1.89139 A14 1.89403 0.00002 -0.00079 0.00163 0.00084 1.89488 A15 1.89797 0.00002 -0.00039 0.00082 0.00043 1.89840 A16 1.93293 -0.00005 0.00055 -0.00124 -0.00068 1.93224 A17 1.92660 -0.00006 -0.00066 0.00084 0.00018 1.92679 A18 1.91976 -0.00003 0.00036 -0.00080 -0.00044 1.91932 A19 1.89685 0.00001 -0.00008 0.00024 0.00016 1.89700 A20 1.89164 0.00015 -0.00001 0.00075 0.00073 1.89238 A21 1.89592 -0.00011 -0.00028 -0.00011 -0.00038 1.89553 A22 1.92209 -0.00005 -0.00018 0.00031 0.00013 1.92222 A23 1.92261 0.00003 0.00032 -0.00065 -0.00033 1.92228 A24 1.93389 -0.00003 0.00021 -0.00050 -0.00029 1.93360 A25 1.90570 0.00000 -0.00006 0.00014 0.00008 1.90578 A26 1.89649 -0.00012 -0.00021 -0.00045 -0.00066 1.89583 A27 1.90534 0.00001 -0.00001 0.00020 0.00019 1.90553 A28 1.91648 0.00005 0.00003 0.00013 0.00016 1.91665 A29 1.92341 0.00001 0.00015 -0.00012 0.00003 1.92345 A30 1.91612 0.00005 0.00009 0.00009 0.00018 1.91630 A31 1.93408 -0.00014 -0.00115 0.00097 -0.00018 1.93390 D1 3.10955 -0.00003 -0.00574 -0.00174 -0.00748 3.10207 D2 1.06919 -0.00014 -0.00616 -0.00261 -0.00879 1.06040 D3 -1.06801 0.00004 -0.00307 -0.00419 -0.00725 -1.07526 D4 -1.07731 -0.00006 -0.00475 -0.00399 -0.00874 -1.08605 D5 -3.11767 -0.00017 -0.00518 -0.00486 -0.01005 -3.12772 D6 1.02831 0.00001 -0.00208 -0.00644 -0.00851 1.01980 D7 1.01110 -0.00004 -0.00420 -0.00437 -0.00857 1.00254 D8 -1.02926 -0.00016 -0.00462 -0.00525 -0.00988 -1.03914 D9 3.11673 0.00002 -0.00153 -0.00683 -0.00834 3.10839 D10 1.00784 0.00002 0.00550 -0.00874 -0.00323 1.00460 D11 3.10808 0.00003 0.00624 -0.00998 -0.00374 3.10433 D12 -1.08708 0.00001 0.00599 -0.00952 -0.00353 -1.09061 D13 -1.08491 0.00006 0.00356 -0.00422 -0.00066 -1.08558 D14 1.01533 0.00007 0.00430 -0.00547 -0.00117 1.01416 D15 3.10336 0.00006 0.00405 -0.00501 -0.00096 3.10240 D16 3.09189 -0.00006 0.00422 -0.00793 -0.00371 3.08817 D17 -1.09106 -0.00005 0.00496 -0.00918 -0.00422 -1.09528 D18 0.99697 -0.00006 0.00471 -0.00872 -0.00401 0.99296 D19 1.06314 -0.00001 0.00150 0.00149 0.00299 1.06613 D20 -3.13124 0.00003 0.00124 0.00243 0.00367 -3.12757 D21 -1.02877 0.00002 0.00132 0.00221 0.00352 -1.02525 D22 -3.12017 -0.00008 0.00213 -0.00147 0.00066 -3.11951 D23 -1.03137 -0.00004 0.00186 -0.00052 0.00134 -1.03004 D24 1.07110 -0.00005 0.00194 -0.00075 0.00119 1.07229 D25 -1.01222 0.00006 0.00105 0.00301 0.00406 -1.00816 D26 1.07658 0.00010 0.00079 0.00395 0.00474 1.08132 D27 -3.10413 0.00009 0.00087 0.00372 0.00459 -3.09954 D28 1.06414 0.00000 -0.00171 0.00287 0.00116 1.06530 D29 -3.12902 -0.00001 -0.00184 0.00285 0.00102 -3.12800 D30 -1.03964 -0.00002 -0.00185 0.00281 0.00096 -1.03869 D31 -1.03348 0.00007 -0.00043 0.00247 0.00204 -1.03144 D32 1.05655 0.00006 -0.00056 0.00245 0.00190 1.05844 D33 -3.13727 0.00005 -0.00057 0.00241 0.00184 -3.13543 D34 -3.13714 -0.00003 0.00003 -0.00056 -0.00052 -3.13766 D35 -1.04711 -0.00004 -0.00009 -0.00058 -0.00067 -1.04778 D36 1.04226 -0.00004 -0.00011 -0.00062 -0.00072 1.04153 D37 2.60734 -0.00050 0.00435 -0.02804 -0.02370 2.58364 D38 -1.64890 -0.00076 0.00611 -0.03177 -0.02566 -1.67455 D39 0.55232 0.00005 0.00778 -0.02777 -0.01997 0.53234 Item Value Threshold Converged? Maximum Force 0.001322 0.000015 NO RMS Force 0.000220 0.000010 NO Maximum Displacement 0.026215 0.000060 NO RMS Displacement 0.005794 0.000040 NO Predicted change in Energy=-2.789950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.357541 0.036670 0.385158 2 6 0 -0.883627 0.839971 0.001237 3 1 0 -0.661461 1.284107 -0.977000 4 1 0 -0.989464 1.628440 0.754030 5 6 0 0.168588 -0.572496 1.753291 6 1 0 -0.725002 -1.192805 1.731965 7 1 0 1.047636 -1.171073 1.991048 8 1 0 0.056463 0.230712 2.482680 9 6 0 0.570190 -1.061518 -0.632665 10 1 0 0.727452 -0.605760 -1.610788 11 1 0 1.449042 -1.636160 -0.340858 12 1 0 -0.315479 -1.693382 -0.651812 13 6 0 1.544080 0.963559 0.392680 14 1 0 1.381388 1.748274 1.132444 15 1 0 2.432901 0.389011 0.652910 16 1 0 1.663905 1.400158 -0.599375 17 8 0 -1.944877 -0.048306 -0.038482 18 1 0 -2.767723 0.388198 0.219384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.527476 0.000000 3 H 2.109488 1.097071 0.000000 4 H 2.117598 1.095255 1.795165 0.000000 5 C 1.509494 2.484332 3.404474 2.680247 0.000000 6 H 2.120706 2.674464 3.671188 2.997620 1.087999 7 H 2.124560 3.425408 4.214052 3.676583 1.089747 8 H 2.127886 2.722595 3.687065 2.456794 1.090745 9 C 1.512349 2.476100 2.671607 3.404602 2.468443 10 H 2.129167 2.698952 2.429479 3.678562 3.410347 11 H 2.125284 3.419004 3.658805 4.219325 2.675145 12 H 2.126344 2.677151 3.015110 3.669489 2.697262 13 C 1.505674 2.462166 2.615949 2.644142 2.470365 14 H 2.129857 2.689784 2.972952 2.403851 2.691154 15 H 2.122017 3.409897 3.610108 3.641290 2.694893 16 H 2.129552 2.676651 2.358685 2.987338 3.415021 17 O 2.342609 1.384509 2.074439 2.086233 2.819922 18 H 3.149337 1.949745 2.582698 2.232991 3.449308 6 7 8 9 10 6 H 0.000000 7 H 1.791603 0.000000 8 H 1.789040 1.785813 0.000000 9 C 2.699302 2.669050 3.411620 0.000000 10 H 3.691645 3.659962 4.231595 1.090491 0.000000 11 H 3.036383 2.411476 3.660171 1.089837 1.787495 12 H 2.469955 3.019205 3.696690 1.088131 1.786131 13 C 3.404750 2.712543 2.667989 2.469965 2.672738 14 H 3.666913 3.061238 2.425192 3.415931 3.673478 15 H 3.693082 2.478595 3.003427 2.688202 3.003740 16 H 4.226757 3.701528 3.667497 2.693913 2.433846 17 O 2.435664 3.786124 3.231017 2.775826 3.150277 18 H 2.993356 4.486322 3.622615 3.737556 4.068628 11 12 13 14 15 11 H 0.000000 12 H 1.792624 0.000000 13 C 2.702896 3.407089 0.000000 14 H 3.691827 4.231776 1.090641 0.000000 15 H 2.461071 3.686768 1.089875 1.784161 0.000000 16 H 3.054868 3.672968 1.090482 1.788911 1.783814 17 O 3.759175 2.395284 3.658222 3.957627 4.453561 18 H 4.710944 3.332485 4.353471 4.460785 5.218662 16 17 18 16 H 0.000000 17 O 3.928861 0.000000 18 H 4.618847 0.966492 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 7 0 -0.389878 0.001930 0.006466 2 6 0 0.881679 -0.802626 -0.256239 3 1 0 0.805473 -1.151914 -1.293425 4 1 0 0.856582 -1.657140 0.428421 5 6 0 -0.403790 0.482275 1.437427 6 1 0 0.492909 1.074028 1.609179 7 1 0 -1.298586 1.084615 1.592594 8 1 0 -0.419320 -0.385050 2.098661 9 6 0 -0.424101 1.191431 -0.926869 10 1 0 -0.436408 0.828549 -1.955138 11 1 0 -1.327450 1.765182 -0.720675 12 1 0 0.464636 1.794743 -0.753118 13 6 0 -1.579111 -0.884763 -0.251517 14 1 0 -1.545969 -1.736157 0.429311 15 1 0 -2.487440 -0.308020 -0.077923 16 1 0 -1.551956 -1.228507 -1.286048 17 8 0 1.951445 0.052341 -0.052533 18 1 0 2.717052 -0.430470 0.286357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713170 2.7241902 2.7169579 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8198574602 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.018315 0.000552 0.001691 Ang= -2.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393506479 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000279961 -0.000122902 0.000136671 2 6 -0.000173486 -0.000157997 -0.000070096 3 1 0.000087271 -0.000079217 0.000021656 4 1 -0.000141975 0.000243655 -0.000002166 5 6 -0.000034892 0.000046535 -0.000071727 6 1 0.000095438 0.000002542 0.000075834 7 1 0.000046801 0.000008471 0.000013024 8 1 -0.000016981 -0.000008872 0.000006583 9 6 0.000095714 -0.000034295 0.000031717 10 1 0.000036044 0.000015245 0.000002982 11 1 0.000017464 0.000009867 -0.000014184 12 1 0.000046465 0.000023106 0.000035933 13 6 -0.000078403 -0.000190626 0.000031075 14 1 0.000004382 -0.000017032 -0.000004911 15 1 0.000055581 0.000036338 0.000013715 16 1 0.000003172 -0.000015701 -0.000008129 17 8 -0.000266884 0.000412343 -0.000855402 18 1 -0.000055673 -0.000171459 0.000657428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855402 RMS 0.000182377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640462 RMS 0.000130108 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.45D-05 DEPred=-2.79D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 8.4853D-01 1.5140D-01 Trust test= 1.24D+00 RLast= 5.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00217 0.00232 0.00286 0.00318 0.00580 Eigenvalues --- 0.04706 0.04896 0.05013 0.05799 0.05833 Eigenvalues --- 0.05872 0.05876 0.05880 0.05906 0.06014 Eigenvalues --- 0.06643 0.11292 0.13512 0.14459 0.14498 Eigenvalues --- 0.15859 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16161 0.16303 Eigenvalues --- 0.27829 0.29914 0.31137 0.31660 0.33592 Eigenvalues --- 0.33941 0.34732 0.34752 0.34755 0.34766 Eigenvalues --- 0.34815 0.34835 0.34838 0.34844 0.35171 Eigenvalues --- 0.38470 0.53224 0.57250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.37100933D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04873 -0.73357 -0.23159 -0.08358 Iteration 1 RMS(Cart)= 0.01986712 RMS(Int)= 0.00119979 Iteration 2 RMS(Cart)= 0.00118860 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88651 0.00064 0.00202 0.01030 0.01231 2.89883 R2 2.85253 -0.00001 -0.00217 -0.00436 -0.00653 2.84600 R3 2.85792 -0.00002 0.00018 0.00017 0.00035 2.85827 R4 2.84531 -0.00013 -0.00113 -0.00262 -0.00375 2.84156 R5 2.07316 -0.00003 -0.00003 -0.00049 -0.00051 2.07265 R6 2.06973 0.00019 -0.00091 -0.00115 -0.00206 2.06767 R7 2.61634 0.00010 -0.00277 -0.00435 -0.00712 2.60922 R8 2.05602 -0.00008 0.00055 0.00044 0.00099 2.05701 R9 2.05932 0.00004 0.00007 0.00030 0.00037 2.05969 R10 2.06121 0.00000 0.00007 0.00019 0.00026 2.06146 R11 2.06073 0.00001 -0.00005 -0.00001 -0.00006 2.06067 R12 2.05949 0.00000 0.00005 0.00012 0.00017 2.05967 R13 2.05627 -0.00005 0.00027 0.00022 0.00049 2.05676 R14 2.06101 -0.00002 0.00009 0.00011 0.00021 2.06122 R15 2.05957 0.00003 0.00005 0.00027 0.00032 2.05988 R16 2.06071 0.00000 0.00002 0.00002 0.00003 2.06075 R17 1.82640 0.00015 -0.00053 -0.00059 -0.00112 1.82528 A1 1.91593 0.00001 -0.00183 -0.00061 -0.00244 1.91349 A2 1.90390 0.00010 -0.00252 -0.00184 -0.00435 1.89955 A3 1.89425 -0.00001 -0.00059 -0.00104 -0.00162 1.89264 A4 1.91192 0.00001 0.00043 0.00103 0.00144 1.91336 A5 1.92042 -0.00004 0.00277 0.00220 0.00496 1.92538 A6 1.91726 -0.00007 0.00169 0.00019 0.00187 1.91912 A7 1.84676 -0.00006 -0.00128 -0.00360 -0.00487 1.84188 A8 1.85914 -0.00014 -0.00177 -0.00338 -0.00517 1.85397 A9 1.86779 0.00052 -0.00354 0.00457 0.00103 1.86882 A10 1.91878 0.00001 0.00260 0.00229 0.00486 1.92364 A11 1.97076 -0.00013 0.00198 -0.00103 0.00095 1.97171 A12 1.99053 -0.00017 0.00135 0.00067 0.00200 1.99253 A13 1.89139 0.00013 -0.00097 -0.00028 -0.00125 1.89014 A14 1.89488 -0.00004 0.00153 0.00231 0.00384 1.89871 A15 1.89840 0.00000 0.00073 0.00144 0.00217 1.90057 A16 1.93224 -0.00004 -0.00113 -0.00264 -0.00377 1.92847 A17 1.92679 -0.00005 0.00052 0.00120 0.00171 1.92850 A18 1.91932 -0.00001 -0.00063 -0.00190 -0.00253 1.91678 A19 1.89700 -0.00001 0.00021 0.00022 0.00043 1.89743 A20 1.89238 0.00001 0.00070 0.00102 0.00172 1.89409 A21 1.89553 -0.00002 -0.00017 -0.00013 -0.00030 1.89524 A22 1.92222 -0.00001 0.00025 0.00007 0.00031 1.92254 A23 1.92228 0.00003 -0.00059 -0.00040 -0.00099 1.92128 A24 1.93360 0.00001 -0.00037 -0.00073 -0.00110 1.93249 A25 1.90578 -0.00001 0.00014 0.00003 0.00017 1.90595 A26 1.89583 0.00009 -0.00077 0.00040 -0.00037 1.89546 A27 1.90553 -0.00002 0.00027 0.00005 0.00033 1.90586 A28 1.91665 -0.00004 0.00018 -0.00021 -0.00002 1.91662 A29 1.92345 0.00001 -0.00003 -0.00016 -0.00020 1.92325 A30 1.91630 -0.00003 0.00020 -0.00011 0.00009 1.91639 A31 1.93390 0.00016 0.00011 0.00360 0.00372 1.93761 D1 3.10207 -0.00011 0.00462 -0.00322 0.00140 3.10347 D2 1.06040 -0.00003 0.00309 -0.00254 0.00056 1.06095 D3 -1.07526 -0.00003 0.00446 -0.00396 0.00048 -1.07478 D4 -1.08605 -0.00002 0.00248 -0.00346 -0.00097 -1.08703 D5 -3.12772 0.00006 0.00095 -0.00277 -0.00182 -3.12954 D6 1.01980 0.00005 0.00231 -0.00420 -0.00189 1.01791 D7 1.00254 -0.00006 0.00270 -0.00490 -0.00219 1.00034 D8 -1.03914 0.00002 0.00118 -0.00422 -0.00304 -1.04217 D9 3.10839 0.00002 0.00254 -0.00564 -0.00311 3.10528 D10 1.00460 0.00008 -0.00851 0.00053 -0.00798 0.99662 D11 3.10433 0.00009 -0.00955 -0.00147 -0.01102 3.09331 D12 -1.09061 0.00006 -0.00899 -0.00158 -0.01057 -1.10118 D13 -1.08558 -0.00006 -0.00455 0.00252 -0.00203 -1.08761 D14 1.01416 -0.00005 -0.00559 0.00052 -0.00508 1.00908 D15 3.10240 -0.00008 -0.00504 0.00041 -0.00462 3.09777 D16 3.08817 0.00005 -0.00866 0.00023 -0.00843 3.07975 D17 -1.09528 0.00005 -0.00970 -0.00177 -0.01147 -1.10675 D18 0.99296 0.00002 -0.00914 -0.00188 -0.01102 0.98194 D19 1.06613 -0.00002 0.00189 -0.00308 -0.00118 1.06495 D20 -3.12757 -0.00004 0.00272 -0.00228 0.00044 -3.12713 D21 -1.02525 -0.00004 0.00259 -0.00265 -0.00006 -1.02531 D22 -3.11951 0.00007 -0.00163 -0.00432 -0.00595 -3.12546 D23 -1.03004 0.00005 -0.00080 -0.00352 -0.00432 -1.03436 D24 1.07229 0.00004 -0.00094 -0.00389 -0.00482 1.06747 D25 -1.00816 -0.00002 0.00313 -0.00083 0.00230 -1.00586 D26 1.08132 -0.00004 0.00395 -0.00003 0.00392 1.08524 D27 -3.09954 -0.00004 0.00382 -0.00039 0.00342 -3.09612 D28 1.06530 -0.00004 0.00061 -0.00120 -0.00058 1.06472 D29 -3.12800 -0.00004 0.00046 -0.00119 -0.00073 -3.12873 D30 -1.03869 -0.00003 0.00040 -0.00105 -0.00065 -1.03933 D31 -1.03144 -0.00002 0.00156 -0.00113 0.00043 -1.03101 D32 1.05844 -0.00002 0.00140 -0.00113 0.00028 1.05872 D33 -3.13543 -0.00001 0.00135 -0.00099 0.00036 -3.13506 D34 -3.13766 0.00004 -0.00181 -0.00393 -0.00574 3.13978 D35 -1.04778 0.00004 -0.00196 -0.00393 -0.00589 -1.05367 D36 1.04153 0.00004 -0.00201 -0.00379 -0.00581 1.03573 D37 2.58364 -0.00041 -0.02976 -0.09335 -0.12310 2.46054 D38 -1.67455 -0.00023 -0.03240 -0.09545 -0.12787 -1.80242 D39 0.53234 -0.00049 -0.02596 -0.09259 -0.11854 0.41381 Item Value Threshold Converged? Maximum Force 0.000640 0.000015 NO RMS Force 0.000130 0.000010 NO Maximum Displacement 0.147074 0.000060 NO RMS Displacement 0.019894 0.000040 NO Predicted change in Energy=-7.082424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.360277 0.037462 0.383499 2 6 0 -0.883820 0.843550 -0.010935 3 1 0 -0.650681 1.284255 -0.987865 4 1 0 -0.990417 1.629582 0.742716 5 6 0 0.158961 -0.568982 1.747262 6 1 0 -0.739858 -1.182348 1.719209 7 1 0 1.028994 -1.177950 1.992558 8 1 0 0.051083 0.233492 2.478300 9 6 0 0.573575 -1.060752 -0.634434 10 1 0 0.733959 -0.605251 -1.612135 11 1 0 1.449656 -1.639142 -0.341363 12 1 0 -0.313889 -1.690442 -0.656578 13 6 0 1.544113 0.964556 0.393976 14 1 0 1.376726 1.751875 1.130079 15 1 0 2.432097 0.391606 0.661196 16 1 0 1.669018 1.397883 -0.598908 17 8 0 -1.942391 -0.041695 -0.057942 18 1 0 -2.745849 0.359903 0.297212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.533992 0.000000 3 H 2.111200 1.096799 0.000000 4 H 2.118551 1.094166 1.797104 0.000000 5 C 1.506039 2.484732 3.401606 2.676540 0.000000 6 H 2.117158 2.668031 3.663377 2.987185 1.088522 7 H 2.124495 3.429184 4.215054 3.677277 1.089940 8 H 2.126551 2.728096 3.689292 2.458871 1.090880 9 C 1.512534 2.477724 2.668852 3.403015 2.467026 10 H 2.129618 2.698161 2.424288 3.676041 3.408443 11 H 2.126776 3.423164 3.657271 4.220633 2.678338 12 H 2.126479 2.676339 3.011976 3.665825 2.694384 13 C 1.503689 2.464437 2.613199 2.643430 2.470176 14 H 2.128323 2.690173 2.968961 2.401744 2.692628 15 H 2.120135 3.413403 3.608288 3.640445 2.696186 16 H 2.128067 2.677681 2.354825 2.987680 3.413699 17 O 2.345936 1.380740 2.071573 2.083380 2.820013 18 H 3.124009 1.948338 2.625944 2.211809 3.376891 6 7 8 9 10 6 H 0.000000 7 H 1.789854 0.000000 8 H 1.790646 1.784496 0.000000 9 C 2.698060 2.668750 3.411331 0.000000 10 H 3.688228 3.661808 4.231013 1.090460 0.000000 11 H 3.041149 2.415956 3.662413 1.089928 1.787740 12 H 2.466571 3.013951 3.696240 1.088390 1.785697 13 C 3.403229 2.722342 2.666084 2.470109 2.673036 14 H 3.665606 3.073868 2.424978 3.416054 3.672727 15 H 3.695676 2.490930 2.999350 2.691115 3.007561 16 H 4.223025 3.709480 3.666433 2.691866 2.431771 17 O 2.430111 3.784806 3.237621 2.775051 3.145785 18 H 2.902518 4.414593 3.549078 3.728914 4.084874 11 12 13 14 15 11 H 0.000000 12 H 1.792229 0.000000 13 C 2.707192 3.406589 0.000000 14 H 3.697223 4.230823 1.090751 0.000000 15 H 2.468654 3.689430 1.090043 1.784374 0.000000 16 H 3.055810 3.670558 1.090500 1.788893 1.784025 17 O 3.760073 2.393481 3.656840 3.955354 4.454330 18 H 4.691079 3.320852 4.333445 4.430223 5.190820 16 17 18 16 H 0.000000 17 O 3.925214 0.000000 18 H 4.622930 0.965898 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 7 0 -0.392997 0.002091 0.009297 2 6 0 0.882494 -0.769538 -0.352425 3 1 0 0.795408 -0.995942 -1.422062 4 1 0 0.857143 -1.693606 0.232941 5 6 0 -0.394209 0.315620 1.482339 6 1 0 0.508974 0.877779 1.712816 7 1 0 -1.280662 0.905592 1.714940 8 1 0 -0.415093 -0.620124 2.042664 9 6 0 -0.426576 1.289359 -0.784157 10 1 0 -0.441941 1.045074 -1.846791 11 1 0 -1.326941 1.840223 -0.512428 12 1 0 0.464769 1.866880 -0.546320 13 6 0 -1.580622 -0.849798 -0.344131 14 1 0 -1.543234 -1.774615 0.232977 15 1 0 -2.488844 -0.298556 -0.100288 16 1 0 -1.558195 -1.071099 -1.411705 17 8 0 1.951283 0.054737 -0.061385 18 1 0 2.682815 -0.448003 0.319500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5700235 2.7261891 2.7197253 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9007970462 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998392 -0.056653 -0.001637 0.000557 Ang= -6.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393636247 A.U. after 12 cycles NFock= 12 Conv=0.40D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000528763 0.000638595 -0.001501466 2 6 0.002167774 -0.001147987 0.001076183 3 1 -0.000483625 -0.000178128 0.000088875 4 1 -0.000376975 0.000906147 -0.000179842 5 6 0.000043445 -0.000740763 0.000897983 6 1 0.000314058 0.000200763 0.000244275 7 1 0.000150745 0.000123290 -0.000183202 8 1 -0.000153957 0.000025992 -0.000067706 9 6 0.000064278 -0.000153879 0.000248917 10 1 0.000123186 0.000063996 0.000025581 11 1 0.000056823 0.000143377 0.000058071 12 1 0.000149131 0.000120720 0.000082053 13 6 0.000633706 -0.000328332 0.000362538 14 1 0.000080655 -0.000039430 -0.000013928 15 1 0.000153992 0.000241042 -0.000035102 16 1 0.000041636 -0.000013813 0.000012114 17 8 -0.002111286 0.000294522 -0.001960214 18 1 -0.000324823 -0.000156113 0.000844869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167774 RMS 0.000655280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002805487 RMS 0.000487367 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-04 DEPred=-7.08D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 8.4853D-01 6.5000D-01 Trust test= 1.83D+00 RLast= 2.17D-01 DXMaxT set to 6.50D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00021 0.00232 0.00251 0.00287 0.00578 Eigenvalues --- 0.04706 0.04953 0.05465 0.05798 0.05860 Eigenvalues --- 0.05870 0.05881 0.05888 0.05968 0.06550 Eigenvalues --- 0.06866 0.12132 0.13554 0.14470 0.14766 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16076 0.16163 0.16943 Eigenvalues --- 0.29065 0.29894 0.31180 0.31641 0.33794 Eigenvalues --- 0.34121 0.34751 0.34754 0.34755 0.34768 Eigenvalues --- 0.34833 0.34837 0.34844 0.34924 0.35178 Eigenvalues --- 0.40103 0.53649 1.08106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.70146093D-05. DidBck=F Rises=F En-DIIS coefs: 0.83365 0.00000 0.00000 0.16635 0.00000 Iteration 1 RMS(Cart)= 0.05739116 RMS(Int)= 0.28021387 Iteration 2 RMS(Cart)= 0.03346294 RMS(Int)= 0.24306834 Iteration 3 RMS(Cart)= 0.03315226 RMS(Int)= 0.20593567 Iteration 4 RMS(Cart)= 0.03316368 RMS(Int)= 0.16880518 Iteration 5 RMS(Cart)= 0.03322063 RMS(Int)= 0.13167849 Iteration 6 RMS(Cart)= 0.03329199 RMS(Int)= 0.09455975 Iteration 7 RMS(Cart)= 0.03334338 RMS(Int)= 0.05746372 Iteration 8 RMS(Cart)= 0.03336011 RMS(Int)= 0.02051283 Iteration 9 RMS(Cart)= 0.01835738 RMS(Int)= 0.00124578 Iteration 10 RMS(Cart)= 0.00102428 RMS(Int)= 0.00068696 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00068696 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89883 0.00080 -0.00222 0.17599 0.17377 3.07260 R2 2.84600 0.00092 0.00159 -0.08527 -0.08368 2.76232 R3 2.85827 -0.00035 -0.00014 0.00041 0.00027 2.85855 R4 2.84156 0.00063 0.00087 -0.04214 -0.04127 2.80029 R5 2.07265 -0.00025 0.00007 -0.01052 -0.01045 2.06220 R6 2.06767 0.00056 0.00053 -0.03110 -0.03057 2.03711 R7 2.60922 0.00182 0.00186 -0.09296 -0.09111 2.51811 R8 2.05701 -0.00038 -0.00036 0.01268 0.01232 2.06933 R9 2.05969 0.00001 -0.00007 0.00435 0.00428 2.06396 R10 2.06146 -0.00001 -0.00005 0.00386 0.00381 2.06528 R11 2.06067 0.00002 0.00002 -0.00096 -0.00094 2.05973 R12 2.05967 -0.00001 -0.00004 0.00227 0.00223 2.06190 R13 2.05676 -0.00019 -0.00010 0.00687 0.00678 2.06354 R14 2.06122 -0.00005 -0.00007 0.00310 0.00303 2.06425 R15 2.05988 -0.00001 -0.00006 0.00359 0.00353 2.06342 R16 2.06075 -0.00001 0.00001 0.00034 0.00035 2.06110 R17 1.82528 0.00052 0.00030 -0.01620 -0.01590 1.80938 A1 1.91349 0.00022 0.00119 -0.02521 -0.02418 1.88931 A2 1.89955 0.00016 0.00109 -0.06915 -0.06799 1.83156 A3 1.89264 0.00008 0.00042 -0.01400 -0.01289 1.87975 A4 1.91336 -0.00003 -0.00033 0.01352 0.00999 1.92335 A5 1.92538 -0.00030 -0.00156 0.06562 0.06334 1.98871 A6 1.91912 -0.00012 -0.00077 0.02688 0.02391 1.94303 A7 1.84188 -0.00026 0.00080 -0.07879 -0.07833 1.76355 A8 1.85397 -0.00028 0.00148 -0.05672 -0.05646 1.79751 A9 1.86882 0.00281 0.00126 0.05650 0.05813 1.92695 A10 1.92364 -0.00007 -0.00150 0.05849 0.05427 1.97791 A11 1.97171 -0.00124 -0.00130 -0.03183 -0.03211 1.93960 A12 1.99253 -0.00074 -0.00036 0.03958 0.03989 2.03242 A13 1.89014 0.00042 0.00053 -0.01733 -0.01663 1.87351 A14 1.89871 -0.00041 -0.00108 0.05044 0.04906 1.94777 A15 1.90057 -0.00009 -0.00055 0.02949 0.02844 1.92901 A16 1.92847 0.00005 0.00092 -0.05138 -0.05007 1.87840 A17 1.92850 -0.00015 -0.00038 0.02375 0.02332 1.95183 A18 1.91678 0.00018 0.00052 -0.03289 -0.03328 1.88350 A19 1.89743 -0.00004 -0.00011 0.00623 0.00601 1.90344 A20 1.89409 -0.00021 -0.00034 0.01883 0.01839 1.91248 A21 1.89524 -0.00002 0.00000 -0.00282 -0.00281 1.89243 A22 1.92254 0.00004 -0.00011 0.00548 0.00515 1.92769 A23 1.92128 0.00011 0.00033 -0.01326 -0.01292 1.90836 A24 1.93249 0.00012 0.00022 -0.01373 -0.01349 1.91900 A25 1.90595 0.00002 -0.00006 0.00436 0.00429 1.91024 A26 1.89546 0.00041 0.00032 0.00045 0.00077 1.89623 A27 1.90586 -0.00003 -0.00015 0.00551 0.00535 1.91121 A28 1.91662 -0.00019 -0.00005 -0.00266 -0.00271 1.91391 A29 1.92325 -0.00002 0.00003 -0.00546 -0.00543 1.91782 A30 1.91639 -0.00018 -0.00009 -0.00204 -0.00213 1.91426 A31 1.93761 0.00027 -0.00045 0.05326 0.05280 1.99042 D1 3.10347 -0.00021 -0.00818 0.04092 0.03341 3.13688 D2 1.06095 0.00012 -0.00753 0.03734 0.02821 1.08916 D3 -1.07478 -0.00037 -0.00863 -0.00861 -0.01765 -1.09243 D4 -1.08703 -0.00001 -0.00718 0.00028 -0.00565 -1.09267 D5 -3.12954 0.00032 -0.00654 -0.00330 -0.01086 -3.14040 D6 1.01791 -0.00017 -0.00763 -0.04925 -0.05671 0.96120 D7 1.00034 -0.00002 -0.00724 -0.01541 -0.02122 0.97912 D8 -1.04217 0.00031 -0.00659 -0.01899 -0.02643 -1.06860 D9 3.10528 -0.00018 -0.00769 -0.06495 -0.07228 3.03299 D10 0.99662 0.00011 0.00454 -0.13110 -0.12648 0.87014 D11 3.09331 0.00018 0.00532 -0.17390 -0.16896 2.92435 D12 -1.10118 0.00010 0.00500 -0.16671 -0.16152 -1.26270 D13 -1.08761 -0.00020 0.00267 -0.03927 -0.03614 -1.12375 D14 1.00908 -0.00013 0.00346 -0.08207 -0.07861 0.93046 D15 3.09777 -0.00021 0.00313 -0.07488 -0.07117 3.02660 D16 3.07975 0.00016 0.00482 -0.12360 -0.11896 2.96078 D17 -1.10675 0.00023 0.00561 -0.16640 -0.16144 -1.26819 D18 0.98194 0.00015 0.00529 -0.15921 -0.15400 0.82794 D19 1.06495 -0.00001 0.00029 0.00430 0.00440 1.06935 D20 -3.12713 -0.00011 -0.00010 0.02548 0.02530 -3.10184 D21 -1.02531 -0.00011 -0.00004 0.01830 0.01812 -1.00719 D22 -3.12546 0.00033 0.00222 -0.06035 -0.05805 3.09967 D23 -1.03436 0.00023 0.00182 -0.03918 -0.03715 -1.07151 D24 1.06747 0.00024 0.00189 -0.04635 -0.04433 1.02314 D25 -1.00586 -0.00013 -0.00041 0.04703 0.04656 -0.95930 D26 1.08524 -0.00023 -0.00081 0.06821 0.06746 1.15270 D27 -3.09612 -0.00023 -0.00074 0.06103 0.06029 -3.03583 D28 1.06472 -0.00003 0.00104 0.02382 0.02500 1.08972 D29 -3.12873 0.00000 0.00114 0.02343 0.02470 -3.10404 D30 -1.03933 0.00001 0.00113 0.02446 0.02573 -1.01361 D31 -1.03101 -0.00016 0.00027 0.02401 0.02470 -1.00631 D32 1.05872 -0.00013 0.00036 0.02361 0.02440 1.08312 D33 -3.13506 -0.00012 0.00036 0.02465 0.02543 -3.10963 D34 3.13978 0.00014 0.00216 -0.05277 -0.05116 3.08861 D35 -1.05367 0.00017 0.00226 -0.05316 -0.05147 -1.10514 D36 1.03573 0.00018 0.00225 -0.05213 -0.05044 0.98529 D37 2.46054 -0.00031 0.02730 -1.71629 -1.68815 0.77238 D38 -1.80242 0.00043 0.02834 -1.79445 -1.76620 2.71456 D39 0.41381 -0.00139 0.02483 -1.70634 -1.68226 -1.26846 Item Value Threshold Converged? Maximum Force 0.002805 0.000015 NO RMS Force 0.000487 0.000010 NO Maximum Displacement 1.554833 0.000060 NO RMS Displacement 0.243351 0.000040 NO Predicted change in Energy=-8.768007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.375534 0.074125 0.415938 2 6 0 -0.911523 0.945886 -0.060746 3 1 0 -0.568348 1.312707 -1.029529 4 1 0 -0.973459 1.716923 0.690073 5 6 0 0.081125 -0.496184 1.729258 6 1 0 -0.900108 -0.977819 1.663486 7 1 0 0.807877 -1.262823 2.006755 8 1 0 0.101877 0.280635 2.497728 9 6 0 0.504592 -1.026018 -0.614219 10 1 0 0.681262 -0.578760 -1.592361 11 1 0 1.329511 -1.686441 -0.342433 12 1 0 -0.431001 -1.588634 -0.637467 13 6 0 1.556702 0.968808 0.399841 14 1 0 1.407761 1.780732 1.115267 15 1 0 2.437979 0.388604 0.680886 16 1 0 1.690339 1.377489 -0.602514 17 8 0 -1.980112 0.161251 -0.195260 18 1 0 -2.098456 -0.462879 0.521143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.625949 0.000000 3 H 2.124705 1.091269 0.000000 4 H 2.143295 1.077990 1.812329 0.000000 5 C 1.461759 2.503803 3.362262 2.662686 0.000000 6 H 2.071286 2.583360 3.550902 2.866103 1.095041 7 H 2.122511 3.479841 4.212644 3.712909 1.092203 8 H 2.109830 2.831135 3.735762 2.546937 1.092897 9 C 1.512678 2.490004 2.606400 3.377801 2.439658 10 H 2.133775 2.684652 2.335798 3.635625 3.376409 11 H 2.141213 3.468534 3.615088 4.237054 2.695752 12 H 2.127189 2.643350 2.930931 3.603239 2.656522 13 C 1.481848 2.510936 2.584028 2.654359 2.467970 14 H 2.113542 2.731126 2.953676 2.419725 2.705789 15 H 2.103040 3.475593 3.580152 3.660933 2.727031 16 H 2.112987 2.692486 2.299610 2.980238 3.396672 17 O 2.435204 1.332527 2.003730 2.053601 2.895633 18 H 2.533785 1.931845 2.810431 2.458799 2.492233 6 7 8 9 10 6 H 0.000000 7 H 1.765296 0.000000 8 H 1.812081 1.766848 0.000000 9 C 2.676461 2.649069 3.399079 0.000000 10 H 3.641500 3.665735 4.219369 1.089961 0.000000 11 H 3.081729 2.443407 3.666468 1.091108 1.791510 12 H 2.426426 2.938177 3.688845 1.091976 1.780112 13 C 3.379655 2.850104 2.644093 2.472769 2.670250 14 H 3.638186 3.227667 2.422152 3.418286 3.664185 15 H 3.738374 2.672523 2.961410 2.723315 3.031420 16 H 4.170449 3.815530 3.652095 2.680108 2.413492 17 O 2.432864 3.827498 3.406041 2.785478 3.095548 18 H 1.733825 3.360614 3.049781 2.895174 3.493875 11 12 13 14 15 11 H 0.000000 12 H 1.787740 0.000000 13 C 2.766394 3.401101 0.000000 14 H 3.761955 4.219686 1.092354 0.000000 15 H 2.565482 3.725397 1.091913 1.785513 0.000000 16 H 3.096047 3.646806 1.090685 1.786960 1.784369 17 O 3.793313 2.378526 3.676322 3.977170 4.509861 18 H 3.740832 2.321660 3.927419 4.204798 4.618419 16 17 18 16 H 0.000000 17 O 3.888097 0.000000 18 H 4.359418 0.957485 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 7 0 -0.437291 0.032088 0.012969 2 6 0 0.910297 -0.808540 0.360907 3 1 0 0.775380 -1.689697 -0.268558 4 1 0 0.802023 -1.015164 1.413355 5 6 0 -0.420387 1.267747 0.793738 6 1 0 0.558582 1.735042 0.644167 7 1 0 -1.179585 1.972499 0.447543 8 1 0 -0.613279 1.057110 1.848654 9 6 0 -0.331270 0.345424 -1.463099 10 1 0 -0.302515 -0.588656 -2.024065 11 1 0 -1.186546 0.948876 -1.771102 12 1 0 0.595126 0.897991 -1.633014 13 6 0 -1.599575 -0.842422 0.296166 14 1 0 -1.615852 -1.092822 1.359308 15 1 0 -2.512911 -0.305921 0.031103 16 1 0 -1.523148 -1.753598 -0.298404 17 8 0 1.993051 -0.121119 -0.000651 18 1 0 1.964971 0.805420 0.239168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787076 2.7378207 2.7024840 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.8207685318 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.53D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920529 0.390057 0.020110 0.008770 Ang= 45.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.376887767 A.U. after 15 cycles NFock= 15 Conv=0.72D-09 -V/T= 2.0090 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 7 -0.016695100 0.005644884 -0.030902410 2 6 0.035759068 -0.007087181 0.005685426 3 1 -0.007651865 0.005426673 -0.000112548 4 1 -0.002077557 0.010348760 0.007886528 5 6 0.000912694 -0.007651576 0.017091126 6 1 0.004264208 -0.000223695 0.008216387 7 1 0.001280020 0.000339252 -0.002782736 8 1 -0.004111842 0.000042935 -0.001638142 9 6 0.002488850 -0.003516505 0.002634971 10 1 0.000712012 0.000060275 0.000291985 11 1 0.000647538 0.001387850 0.000299383 12 1 0.003017471 0.000914437 -0.000974282 13 6 0.008443701 0.001263273 0.004876668 14 1 0.000162531 -0.000515636 -0.000354969 15 1 0.000742236 0.001471239 -0.000016306 16 1 0.000011351 -0.000545149 0.000117469 17 8 -0.018021884 -0.009947506 -0.021038713 18 1 -0.009883432 0.002587670 0.010720162 ------------------------------------------------------------------- Cartesian Forces: Max 0.035759068 RMS 0.009209463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027753413 RMS 0.006202131 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 1.67D-02 DEPred=-8.77D-04 R=-1.91D+01 Trust test=-1.91D+01 RLast= 3.01D+00 DXMaxT set to 3.25D-01 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92072. Iteration 1 RMS(Cart)= 0.06682384 RMS(Int)= 0.25702952 Iteration 2 RMS(Cart)= 0.03521057 RMS(Int)= 0.21981717 Iteration 3 RMS(Cart)= 0.03481575 RMS(Int)= 0.18268078 Iteration 4 RMS(Cart)= 0.03447160 RMS(Int)= 0.14554754 Iteration 5 RMS(Cart)= 0.03417393 RMS(Int)= 0.10841863 Iteration 6 RMS(Cart)= 0.03388671 RMS(Int)= 0.07130278 Iteration 7 RMS(Cart)= 0.03359416 RMS(Int)= 0.03424324 Iteration 8 RMS(Cart)= 0.03056717 RMS(Int)= 0.00276727 Iteration 9 RMS(Cart)= 0.00271669 RMS(Int)= 0.00005103 Iteration 10 RMS(Cart)= 0.00001440 RMS(Int)= 0.00005021 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07260 0.00128 -0.16000 0.00000 -0.16000 2.91260 R2 2.76232 0.02122 0.07704 0.00000 0.07704 2.83937 R3 2.85855 -0.00011 -0.00025 0.00000 -0.00025 2.85830 R4 2.80029 0.00842 0.03800 0.00000 0.03800 2.83829 R5 2.06220 -0.00048 0.00962 0.00000 0.00962 2.07182 R6 2.03711 0.01301 0.02814 0.00000 0.02814 2.06525 R7 2.51811 0.02775 0.08389 0.00000 0.08389 2.60200 R8 2.06933 -0.00422 -0.01134 0.00000 -0.01134 2.05799 R9 2.06396 -0.00009 -0.00394 0.00000 -0.00394 2.06003 R10 2.06528 -0.00120 -0.00351 0.00000 -0.00351 2.06177 R11 2.05973 -0.00012 0.00087 0.00000 0.00087 2.06060 R12 2.06190 -0.00028 -0.00205 0.00000 -0.00205 2.05984 R13 2.06354 -0.00304 -0.00624 0.00000 -0.00624 2.05730 R14 2.06425 -0.00064 -0.00279 0.00000 -0.00279 2.06146 R15 2.06342 -0.00019 -0.00325 0.00000 -0.00325 2.06016 R16 2.06110 -0.00031 -0.00032 0.00000 -0.00032 2.06077 R17 1.80938 0.00756 0.01464 0.00000 0.01464 1.82402 A1 1.88931 0.00471 0.02226 0.00000 0.02228 1.91159 A2 1.83156 0.00359 0.06260 0.00000 0.06260 1.89416 A3 1.87975 -0.00262 0.01187 0.00000 0.01182 1.89156 A4 1.92335 0.00031 -0.00920 0.00000 -0.00896 1.91438 A5 1.98871 -0.00470 -0.05832 0.00000 -0.05827 1.93045 A6 1.94303 -0.00047 -0.02202 0.00000 -0.02186 1.92118 A7 1.76355 -0.00088 0.07212 0.00000 0.07216 1.83571 A8 1.79751 -0.00306 0.05199 0.00000 0.05209 1.84960 A9 1.92695 0.02639 -0.05352 0.00000 -0.05356 1.87339 A10 1.97791 -0.00105 -0.04997 0.00000 -0.04977 1.92814 A11 1.93960 -0.00960 0.02956 0.00000 0.02949 1.96909 A12 2.03242 -0.00789 -0.03673 0.00000 -0.03678 1.99564 A13 1.87351 0.01268 0.01531 0.00000 0.01530 1.88881 A14 1.94777 -0.00602 -0.04517 0.00000 -0.04515 1.90262 A15 1.92901 -0.00162 -0.02619 0.00000 -0.02615 1.90286 A16 1.87840 -0.00289 0.04610 0.00000 0.04607 1.92447 A17 1.95183 -0.00562 -0.02147 0.00000 -0.02147 1.93036 A18 1.88350 0.00315 0.03064 0.00000 0.03071 1.91421 A19 1.90344 -0.00041 -0.00553 0.00000 -0.00553 1.89791 A20 1.91248 -0.00211 -0.01693 0.00000 -0.01692 1.89556 A21 1.89243 0.00256 0.00259 0.00000 0.00258 1.89501 A22 1.92769 0.00020 -0.00474 0.00000 -0.00473 1.92296 A23 1.90836 -0.00043 0.01190 0.00000 0.01190 1.92026 A24 1.91900 0.00024 0.01242 0.00000 0.01242 1.93142 A25 1.91024 -0.00026 -0.00395 0.00000 -0.00395 1.90629 A26 1.89623 0.00249 -0.00071 0.00000 -0.00071 1.89552 A27 1.91121 -0.00073 -0.00493 0.00000 -0.00493 1.90628 A28 1.91391 -0.00095 0.00249 0.00000 0.00250 1.91641 A29 1.91782 0.00026 0.00500 0.00000 0.00500 1.92282 A30 1.91426 -0.00079 0.00196 0.00000 0.00196 1.91622 A31 1.99042 0.00444 -0.04862 0.00000 -0.04862 1.94180 D1 3.13688 -0.00382 -0.03077 0.00000 -0.03081 3.10607 D2 1.08916 -0.00133 -0.02597 0.00000 -0.02586 1.06330 D3 -1.09243 -0.00430 0.01625 0.00000 0.01628 -1.07615 D4 -1.09267 0.00061 0.00520 0.00000 0.00511 -1.08756 D5 -3.14040 0.00311 0.01000 0.00000 0.01007 -3.13033 D6 0.96120 0.00013 0.05222 0.00000 0.05220 1.01340 D7 0.97912 0.00064 0.01954 0.00000 0.01944 0.99856 D8 -1.06860 0.00313 0.02433 0.00000 0.02439 -1.04421 D9 3.03299 0.00016 0.06655 0.00000 0.06653 3.09952 D10 0.87014 0.00395 0.11646 0.00000 0.11645 0.98659 D11 2.92435 0.00482 0.15557 0.00000 0.15559 3.07994 D12 -1.26270 0.00372 0.14871 0.00000 0.14870 -1.11400 D13 -1.12375 -0.00308 0.03327 0.00000 0.03324 -1.09051 D14 0.93046 -0.00221 0.07238 0.00000 0.07238 1.00284 D15 3.02660 -0.00331 0.06553 0.00000 0.06549 3.09209 D16 2.96078 0.00096 0.10953 0.00000 0.10955 3.07033 D17 -1.26819 0.00183 0.14864 0.00000 0.14869 -1.11950 D18 0.82794 0.00073 0.14179 0.00000 0.14180 0.96974 D19 1.06935 -0.00231 -0.00405 0.00000 -0.00403 1.06531 D20 -3.10184 -0.00363 -0.02329 0.00000 -0.02329 -3.12512 D21 -1.00719 -0.00303 -0.01668 0.00000 -0.01667 -1.02386 D22 3.09967 0.00530 0.05345 0.00000 0.05344 -3.13007 D23 -1.07151 0.00398 0.03420 0.00000 0.03419 -1.03732 D24 1.02314 0.00457 0.04081 0.00000 0.04080 1.06395 D25 -0.95930 -0.00102 -0.04287 0.00000 -0.04287 -1.00217 D26 1.15270 -0.00233 -0.06212 0.00000 -0.06212 1.09058 D27 -3.03583 -0.00174 -0.05551 0.00000 -0.05551 -3.09134 D28 1.08972 -0.00072 -0.02302 0.00000 -0.02303 1.06669 D29 -3.10404 -0.00054 -0.02274 0.00000 -0.02275 -3.12678 D30 -1.01361 -0.00043 -0.02369 0.00000 -0.02370 -1.03730 D31 -1.00631 -0.00189 -0.02274 0.00000 -0.02278 -1.02909 D32 1.08312 -0.00171 -0.02246 0.00000 -0.02250 1.06062 D33 -3.10963 -0.00160 -0.02341 0.00000 -0.02345 -3.13308 D34 3.08861 0.00181 0.04711 0.00000 0.04715 3.13576 D35 -1.10514 0.00200 0.04739 0.00000 0.04743 -1.05771 D36 0.98529 0.00211 0.04644 0.00000 0.04648 1.03177 D37 0.77238 0.00755 1.55432 0.00000 1.55426 2.32664 D38 2.71456 0.01599 1.62618 0.00000 1.62619 -1.94243 D39 -1.26846 -0.00288 1.54889 0.00000 1.54894 0.28049 Item Value Threshold Converged? Maximum Force 0.027753 0.000015 NO RMS Force 0.006202 0.000010 NO Maximum Displacement 1.496257 0.000060 NO RMS Displacement 0.229437 0.000040 NO Predicted change in Energy=-4.459103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.362877 0.038355 0.382144 2 6 0 -0.883979 0.851642 -0.017186 3 1 0 -0.640383 1.290516 -0.991895 4 1 0 -0.987784 1.633791 0.739030 5 6 0 0.151779 -0.570563 1.739438 6 1 0 -0.754462 -1.173510 1.704949 7 1 0 1.011064 -1.194261 1.986403 8 1 0 0.053686 0.228117 2.476225 9 6 0 0.570526 -1.056365 -0.640725 10 1 0 0.733710 -0.597794 -1.616481 11 1 0 1.442251 -1.642842 -0.350399 12 1 0 -0.321103 -1.680497 -0.666603 13 6 0 1.546745 0.962557 0.395716 14 1 0 1.379951 1.749068 1.133005 15 1 0 2.433676 0.387764 0.663079 16 1 0 1.673879 1.397738 -0.596089 17 8 0 -1.944110 -0.025024 -0.076183 18 1 0 -2.716771 0.328906 0.381419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.541283 0.000000 3 H 2.112444 1.096360 0.000000 4 H 2.120629 1.092883 1.798506 0.000000 5 C 1.502528 2.486200 3.398722 2.675556 0.000000 6 H 2.113499 2.661534 3.654778 2.977982 1.089039 7 H 2.124414 3.433843 4.215643 3.680925 1.090120 8 H 2.125273 2.735891 3.693003 2.465446 1.091040 9 C 1.512545 2.478887 2.664108 3.401323 2.465062 10 H 2.129954 2.697319 2.417427 3.673138 3.406109 11 H 2.127931 3.427073 3.654240 4.222351 2.680022 12 H 2.126535 2.674004 3.005773 3.661252 2.691580 13 C 1.501957 2.468038 2.610852 2.644287 2.470218 14 H 2.127151 2.693268 2.967696 2.403056 2.693856 15 H 2.118777 3.418301 3.606070 3.642079 2.698887 16 H 2.126872 2.678803 2.350312 2.987091 3.412577 17 O 2.352928 1.376917 2.066126 2.081056 2.826100 18 H 3.093325 1.947117 2.668721 2.195451 3.298763 6 7 8 9 10 6 H 0.000000 7 H 1.787940 0.000000 8 H 1.792353 1.783160 0.000000 9 C 2.696572 2.667375 3.410630 0.000000 10 H 3.684834 3.662440 4.230225 1.090420 0.000000 11 H 3.044713 2.418220 3.663114 1.090022 1.788049 12 H 2.463553 3.008244 3.696030 1.088674 1.785258 13 C 3.401826 2.732966 2.664046 2.470478 2.672949 14 H 3.663919 3.086673 2.424151 3.416394 3.672201 15 H 3.699634 2.505556 2.996220 2.693834 3.009585 16 H 4.219351 3.718473 3.664990 2.691097 2.430486 17 O 2.430373 3.788723 3.251161 2.775926 3.141863 18 H 2.803505 4.335062 3.474737 3.710806 4.093434 11 12 13 14 15 11 H 0.000000 12 H 1.791876 0.000000 13 C 2.712141 3.406334 0.000000 14 H 3.702624 4.230141 1.090878 0.000000 15 H 2.476575 3.692501 1.090192 1.784465 0.000000 16 H 3.059271 3.668849 1.090515 1.788741 1.784053 17 O 3.762973 2.392350 3.658425 3.957135 4.458914 18 H 4.660559 3.297768 4.310370 4.400554 5.158479 16 17 18 16 H 0.000000 17 O 3.922295 0.000000 18 H 4.623390 0.965231 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 7 0 -0.396710 0.002219 0.012126 2 6 0 0.884303 -0.746422 -0.405121 3 1 0 0.788116 -0.899293 -1.486502 4 1 0 0.857465 -1.704363 0.120258 5 6 0 -0.389349 0.220171 1.498744 6 1 0 0.520464 0.758965 1.759410 7 1 0 -1.266817 0.804412 1.776363 8 1 0 -0.419070 -0.748267 2.000355 9 6 0 -0.426260 1.337152 -0.698417 10 1 0 -0.443159 1.161055 -1.774392 11 1 0 -1.323317 1.874847 -0.391300 12 1 0 0.468111 1.894912 -0.425991 13 6 0 -1.582467 -0.824882 -0.395012 14 1 0 -1.544218 -1.785598 0.120329 15 1 0 -2.491162 -0.291550 -0.115107 16 1 0 -1.560907 -0.976261 -1.474754 17 8 0 1.954148 0.053796 -0.071982 18 1 0 2.640918 -0.450874 0.381148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689176 2.7249379 2.7192878 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9166683032 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999493 -0.031823 -0.000662 0.000690 Ang= -3.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.907408 -0.419668 -0.020409 -0.008523 Ang= -49.70 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393778257 A.U. after 12 cycles NFock= 12 Conv=0.82D-09 -V/T= 2.0095 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 7 -0.001382415 0.001204595 -0.003159854 2 6 0.004261871 -0.001998572 0.001717245 3 1 -0.001030044 -0.000216066 0.000175547 4 1 -0.000598063 0.001563735 -0.000137053 5 6 0.000075283 -0.001375530 0.001845996 6 1 0.000503040 0.000334236 0.000437403 7 1 0.000237753 0.000216154 -0.000350687 8 1 -0.000310267 0.000046557 -0.000145101 9 6 0.000150194 -0.000309937 0.000490963 10 1 0.000226332 0.000101678 0.000035671 11 1 0.000105814 0.000250058 0.000070185 12 1 0.000267677 0.000237414 0.000125027 13 6 0.001192405 -0.000428666 0.000711033 14 1 0.000123005 -0.000061318 -0.000031111 15 1 0.000227865 0.000384343 -0.000048881 16 1 0.000053958 -0.000030743 0.000005170 17 8 -0.003499764 0.000154103 -0.002886171 18 1 -0.000604643 -0.000072042 0.001144619 ------------------------------------------------------------------- Cartesian Forces: Max 0.004261871 RMS 0.001169724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004582368 RMS 0.000815326 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 Update second derivatives using D2CorX and points 1 2 3 4 5 7 ITU= 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00234 0.00255 0.00288 0.00605 Eigenvalues --- 0.04670 0.05029 0.05543 0.05795 0.05838 Eigenvalues --- 0.05869 0.05879 0.05883 0.05999 0.06546 Eigenvalues --- 0.06950 0.12413 0.13651 0.14464 0.14763 Eigenvalues --- 0.15970 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16023 0.16177 0.16213 0.17408 Eigenvalues --- 0.29166 0.31039 0.31669 0.32072 0.33833 Eigenvalues --- 0.34323 0.34752 0.34757 0.34758 0.34770 Eigenvalues --- 0.34835 0.34837 0.34853 0.34987 0.35191 Eigenvalues --- 0.41334 0.53606 2.21372 RFO step: Lambda=-1.44026239D-04 EMin= 1.93083659D-04 Quartic linear search produced a step of 1.88901. Iteration 1 RMS(Cart)= 0.02680370 RMS(Int)= 0.04245664 Iteration 2 RMS(Cart)= 0.03324746 RMS(Int)= 0.00615891 Iteration 3 RMS(Cart)= 0.00591541 RMS(Int)= 0.00012262 Iteration 4 RMS(Cart)= 0.00009797 RMS(Int)= 0.00005725 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91260 0.00089 0.02602 0.02188 0.04790 2.96051 R2 2.83937 0.00186 -0.01253 -0.00836 -0.02089 2.81848 R3 2.85830 -0.00059 0.00004 -0.00008 -0.00003 2.85826 R4 2.83829 0.00118 -0.00618 -0.00416 -0.01034 2.82795 R5 2.07182 -0.00047 -0.00157 -0.00175 -0.00332 2.06850 R6 2.06525 0.00108 -0.00458 -0.00339 -0.00797 2.05728 R7 2.60200 0.00318 -0.01364 -0.00981 -0.02345 2.57854 R8 2.05799 -0.00062 0.00184 0.00115 0.00300 2.06098 R9 2.06003 -0.00002 0.00064 0.00036 0.00100 2.06103 R10 2.06177 -0.00004 0.00057 0.00045 0.00102 2.06279 R11 2.06060 0.00004 -0.00014 -0.00006 -0.00020 2.06039 R12 2.05984 -0.00003 0.00033 0.00023 0.00056 2.06041 R13 2.05730 -0.00036 0.00101 0.00079 0.00180 2.05910 R14 2.06146 -0.00008 0.00045 0.00034 0.00079 2.06225 R15 2.06016 -0.00003 0.00053 0.00041 0.00094 2.06110 R16 2.06077 -0.00001 0.00005 0.00012 0.00017 2.06094 R17 1.82402 0.00100 -0.00238 -0.00162 -0.00400 1.82002 A1 1.91159 0.00032 -0.00359 -0.00060 -0.00420 1.90739 A2 1.89416 0.00033 -0.01019 -0.00725 -0.01743 1.87673 A3 1.89156 0.00012 -0.00202 -0.00164 -0.00363 1.88793 A4 1.91438 -0.00004 0.00194 0.00167 0.00340 1.91778 A5 1.93045 -0.00051 0.00958 0.00549 0.01502 1.94547 A6 1.92118 -0.00021 0.00388 0.00203 0.00574 1.92692 A7 1.83571 -0.00028 -0.01167 -0.00964 -0.02129 1.81441 A8 1.84960 -0.00044 -0.00826 -0.00470 -0.01314 1.83646 A9 1.87339 0.00458 0.00863 0.01418 0.02284 1.89623 A10 1.92814 -0.00014 0.00850 0.00537 0.01369 1.94183 A11 1.96909 -0.00208 -0.00495 -0.01035 -0.01514 1.95394 A12 1.99564 -0.00125 0.00588 0.00457 0.01049 2.00613 A13 1.88881 0.00073 -0.00251 -0.00126 -0.00377 1.88504 A14 1.90262 -0.00073 0.00738 0.00525 0.01262 1.91524 A15 1.90286 -0.00017 0.00433 0.00323 0.00751 1.91037 A16 1.92447 0.00009 -0.00755 -0.00601 -0.01354 1.91094 A17 1.93036 -0.00028 0.00350 0.00261 0.00610 1.93645 A18 1.91421 0.00035 -0.00486 -0.00360 -0.00853 1.90568 A19 1.89791 -0.00007 0.00091 0.00063 0.00153 1.89945 A20 1.89556 -0.00032 0.00277 0.00267 0.00543 1.90099 A21 1.89501 -0.00004 -0.00042 -0.00024 -0.00066 1.89435 A22 1.92296 0.00004 0.00080 0.00019 0.00097 1.92393 A23 1.92026 0.00018 -0.00194 -0.00161 -0.00355 1.91671 A24 1.93142 0.00020 -0.00202 -0.00155 -0.00357 1.92785 A25 1.90629 0.00003 0.00064 0.00047 0.00111 1.90741 A26 1.89552 0.00065 0.00012 0.00059 0.00070 1.89622 A27 1.90628 -0.00008 0.00080 0.00010 0.00091 1.90719 A28 1.91641 -0.00030 -0.00041 -0.00024 -0.00064 1.91577 A29 1.92282 -0.00003 -0.00081 -0.00066 -0.00147 1.92135 A30 1.91622 -0.00027 -0.00032 -0.00024 -0.00055 1.91567 A31 1.94180 0.00020 0.00791 0.00614 0.01405 1.95585 D1 3.10607 -0.00030 0.00492 0.00083 0.00581 3.11189 D2 1.06330 0.00018 0.00444 0.00129 0.00561 1.06891 D3 -1.07615 -0.00058 -0.00259 -0.00914 -0.01177 -1.08792 D4 -1.08756 0.00004 -0.00101 -0.00184 -0.00275 -1.09031 D5 -3.13033 0.00053 -0.00149 -0.00138 -0.00295 -3.13328 D6 1.01340 -0.00024 -0.00851 -0.01181 -0.02034 0.99306 D7 0.99856 0.00005 -0.00337 -0.00450 -0.00774 0.99082 D8 -1.04421 0.00054 -0.00385 -0.00403 -0.00794 -1.05215 D9 3.09952 -0.00023 -0.01087 -0.01447 -0.02533 3.07420 D10 0.98659 0.00021 -0.01895 0.00158 -0.01737 0.96922 D11 3.07994 0.00033 -0.02525 -0.00337 -0.02866 3.05129 D12 -1.11400 0.00022 -0.02422 -0.00270 -0.02691 -1.14091 D13 -1.09051 -0.00037 -0.00548 0.00979 0.00434 -1.08616 D14 1.00284 -0.00024 -0.01178 0.00484 -0.00694 0.99590 D15 3.09209 -0.00036 -0.01074 0.00551 -0.00519 3.08689 D16 3.07033 0.00025 -0.01779 0.00257 -0.01523 3.05510 D17 -1.11950 0.00037 -0.02408 -0.00238 -0.02651 -1.14601 D18 0.96974 0.00026 -0.02305 -0.00171 -0.02476 0.94498 D19 1.06531 0.00000 0.00068 0.00123 0.00190 1.06722 D20 -3.12512 -0.00018 0.00380 0.00339 0.00719 -3.11794 D21 -1.02386 -0.00016 0.00273 0.00295 0.00568 -1.01819 D22 -3.13007 0.00056 -0.00870 -0.00287 -0.01157 3.14155 D23 -1.03732 0.00038 -0.00559 -0.00071 -0.00629 -1.04361 D24 1.06395 0.00041 -0.00665 -0.00115 -0.00780 1.05614 D25 -1.00217 -0.00023 0.00698 0.00638 0.01336 -0.98881 D26 1.09058 -0.00041 0.01009 0.00854 0.01864 1.10922 D27 -3.09134 -0.00038 0.00903 0.00810 0.01713 -3.07421 D28 1.06669 -0.00010 0.00373 0.00421 0.00794 1.07463 D29 -3.12678 -0.00005 0.00368 0.00454 0.00823 -3.11855 D30 -1.03730 -0.00003 0.00383 0.00467 0.00851 -1.02879 D31 -1.02909 -0.00026 0.00364 0.00267 0.00634 -1.02275 D32 1.06062 -0.00021 0.00359 0.00301 0.00663 1.06725 D33 -3.13308 -0.00019 0.00375 0.00313 0.00691 -3.12617 D34 3.13576 0.00026 -0.00758 -0.00438 -0.01201 3.12376 D35 -1.05771 0.00030 -0.00763 -0.00405 -0.01171 -1.06942 D36 1.03177 0.00032 -0.00747 -0.00392 -0.01144 1.02034 D37 2.32664 -0.00031 -0.25293 -0.16581 -0.41861 1.90803 D38 -1.94243 0.00103 -0.26449 -0.17444 -0.43893 -2.38137 D39 0.28049 -0.00211 -0.25184 -0.17213 -0.42410 -0.14361 Item Value Threshold Converged? Maximum Force 0.004582 0.000015 NO RMS Force 0.000815 0.000010 NO Maximum Displacement 0.335244 0.000060 NO RMS Displacement 0.061851 0.000040 NO Predicted change in Energy=-4.233556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.369021 0.044299 0.384367 2 6 0 -0.889456 0.872344 -0.045649 3 1 0 -0.608998 1.294236 -1.015962 4 1 0 -0.990920 1.650680 0.708734 5 6 0 0.127882 -0.556348 1.728082 6 1 0 -0.790671 -1.141988 1.675639 7 1 0 0.960441 -1.208448 1.994776 8 1 0 0.042199 0.238337 2.471507 9 6 0 0.566013 -1.050444 -0.640557 10 1 0 0.740615 -0.593129 -1.614804 11 1 0 1.424034 -1.656971 -0.349490 12 1 0 -0.336855 -1.659497 -0.674802 13 6 0 1.549743 0.963614 0.399309 14 1 0 1.380741 1.755520 1.130918 15 1 0 2.435185 0.389546 0.675059 16 1 0 1.683717 1.393687 -0.593922 17 8 0 -1.955053 0.026015 -0.146180 18 1 0 -2.596088 0.166149 0.558823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.566632 0.000000 3 H 2.116550 1.094604 0.000000 4 H 2.129580 1.088667 1.802080 0.000000 5 C 1.491473 2.494445 3.390786 2.676146 0.000000 6 H 2.102272 2.651438 3.634956 2.962094 1.090626 7 H 2.124281 3.451832 4.217951 3.692740 1.090649 8 H 2.121466 2.757901 3.701543 2.483831 1.091580 9 C 1.512527 2.483831 2.649359 3.397160 2.458971 10 H 2.130982 2.695735 2.396291 3.664931 3.398776 11 H 2.132116 3.441219 3.645138 4.229940 2.684713 12 H 2.126739 2.666724 2.985798 3.646812 2.684542 13 C 1.496485 2.481131 2.602396 2.650051 2.469333 14 H 2.123485 2.705199 2.963265 2.411225 2.696477 15 H 2.114883 3.435950 3.597926 3.650999 2.706883 16 H 2.122810 2.682093 2.333356 2.986074 3.408072 17 O 2.383933 1.364506 2.043715 2.073636 2.861926 18 H 2.972735 1.943371 2.775077 2.191545 3.051095 6 7 8 9 10 6 H 0.000000 7 H 1.781195 0.000000 8 H 1.797881 1.778660 0.000000 9 C 2.685840 2.669366 3.408853 0.000000 10 H 3.670572 3.668243 4.228127 1.090312 0.000000 11 H 3.044876 2.431393 3.668744 1.090319 1.788811 12 H 2.449150 3.002176 3.693875 1.089628 1.783728 13 C 3.397074 2.758740 2.663216 2.470926 2.671103 14 H 3.661598 3.115767 2.427080 3.416919 3.669455 15 H 3.708491 2.543641 2.996077 2.701522 3.013419 16 H 4.207511 3.741068 3.664187 2.687975 2.424681 17 O 2.457445 3.822001 3.299451 2.785488 3.131584 18 H 2.493598 4.074356 3.259468 3.594091 4.053978 11 12 13 14 15 11 H 0.000000 12 H 1.790688 0.000000 13 C 2.728364 3.404949 0.000000 14 H 3.720024 4.227658 1.091296 0.000000 15 H 2.502071 3.702014 1.090688 1.784810 0.000000 16 H 3.071433 3.662128 1.090605 1.788237 1.784185 17 O 3.780477 2.395611 3.668821 3.968587 4.481158 18 H 4.506681 3.155780 4.224844 4.320713 5.037572 16 17 18 16 H 0.000000 17 O 3.913010 0.000000 18 H 4.599174 0.963116 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 7 0 -0.409187 0.020148 0.000624 2 6 0 0.894832 -0.592008 0.616364 3 1 0 0.780313 -1.669271 0.459686 4 1 0 0.856305 -0.340793 1.674949 5 6 0 -0.395460 1.499603 0.189087 6 1 0 0.525126 1.886746 -0.249211 7 1 0 -1.253894 1.943265 -0.316650 8 1 0 -0.447838 1.730904 1.254594 9 6 0 -0.414674 -0.310320 -1.475349 10 1 0 -0.424647 -1.394191 -1.593266 11 1 0 -1.302899 0.126875 -1.932199 12 1 0 0.487606 0.102050 -1.926050 13 6 0 -1.585428 -0.607619 0.680207 14 1 0 -1.553669 -0.373100 1.745533 15 1 0 -2.498409 -0.203968 0.240738 16 1 0 -1.551807 -1.687765 0.533328 17 8 0 1.971522 -0.090464 -0.055252 18 1 0 2.480333 0.523987 0.484335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640915 2.7154535 2.7079602 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8183900781 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.796005 0.605280 0.003508 0.000334 Ang= 74.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393911184 A.U. after 14 cycles NFock= 14 Conv=0.43D-09 -V/T= 2.0095 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 7 -0.004164157 0.002308497 -0.009154290 2 6 0.009938320 -0.004417277 0.003014795 3 1 -0.003133787 -0.000126583 0.000371656 4 1 -0.001040028 0.003799244 0.000944428 5 6 -0.000122456 -0.003120874 0.004833359 6 1 0.001052232 0.000481847 0.001343902 7 1 0.000507694 0.000343732 -0.000900504 8 1 -0.000909677 0.000109912 -0.000437265 9 6 0.000424419 -0.001074536 0.001293621 10 1 0.000493837 0.000183629 0.000093361 11 1 0.000309450 0.000658227 0.000186339 12 1 0.000713630 0.000724467 0.000146026 13 6 0.002782837 -0.000376575 0.001873258 14 1 0.000227322 -0.000121555 -0.000089298 15 1 0.000404500 0.000782369 -0.000069906 16 1 0.000121949 -0.000110382 0.000028518 17 8 -0.005645381 -0.001097640 -0.005941101 18 1 -0.001960703 0.001053497 0.002463102 ------------------------------------------------------------------- Cartesian Forces: Max 0.009938320 RMS 0.002705579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008757075 RMS 0.001731936 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.33D-04 DEPred=-4.23D-04 R= 3.14D-01 Trust test= 3.14D-01 RLast= 7.49D-01 DXMaxT set to 3.25D-01 ITU= 0 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00236 0.00253 0.00288 0.00599 Eigenvalues --- 0.04543 0.05182 0.05549 0.05748 0.05785 Eigenvalues --- 0.05846 0.05869 0.05869 0.05990 0.06380 Eigenvalues --- 0.07054 0.12468 0.13729 0.14451 0.14735 Eigenvalues --- 0.15955 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16033 0.16192 0.16250 0.17448 Eigenvalues --- 0.28688 0.30147 0.31282 0.31688 0.33708 Eigenvalues --- 0.34075 0.34751 0.34754 0.34757 0.34768 Eigenvalues --- 0.34835 0.34837 0.34847 0.34996 0.35183 Eigenvalues --- 0.41244 0.53614 1.93313 RFO step: Lambda=-1.42817911D-04 EMin= 1.75683320D-03 Quartic linear search produced a step of -0.31559. Iteration 1 RMS(Cart)= 0.01950586 RMS(Int)= 0.00083298 Iteration 2 RMS(Cart)= 0.00079564 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96051 0.00083 -0.01512 0.00950 -0.00562 2.95489 R2 2.81848 0.00515 0.00659 -0.00125 0.00535 2.82382 R3 2.85826 -0.00127 0.00001 -0.00016 -0.00015 2.85811 R4 2.82795 0.00291 0.00326 -0.00085 0.00241 2.83036 R5 2.06850 -0.00118 0.00105 -0.00110 -0.00006 2.06845 R6 2.05728 0.00347 0.00251 0.00042 0.00293 2.06021 R7 2.57854 0.00622 0.00740 -0.00407 0.00333 2.58187 R8 2.06098 -0.00121 -0.00095 0.00023 -0.00072 2.06027 R9 2.06103 -0.00004 -0.00032 0.00018 -0.00013 2.06090 R10 2.06279 -0.00015 -0.00032 0.00014 -0.00019 2.06260 R11 2.06039 0.00007 0.00006 -0.00008 -0.00002 2.06038 R12 2.06041 -0.00007 -0.00018 0.00008 -0.00010 2.06030 R13 2.05910 -0.00100 -0.00057 0.00007 -0.00049 2.05860 R14 2.06225 -0.00018 -0.00025 0.00008 -0.00017 2.06208 R15 2.06110 -0.00010 -0.00030 0.00014 -0.00016 2.06095 R16 2.06094 -0.00006 -0.00005 0.00000 -0.00005 2.06090 R17 1.82002 0.00326 0.00126 0.00052 0.00178 1.82180 A1 1.90739 0.00052 0.00133 0.00130 0.00262 1.91000 A2 1.87673 0.00116 0.00550 -0.00038 0.00512 1.88184 A3 1.88793 0.00002 0.00115 -0.00185 -0.00071 1.88722 A4 1.91778 -0.00015 -0.00107 0.00058 -0.00046 1.91732 A5 1.94547 -0.00103 -0.00474 -0.00010 -0.00483 1.94064 A6 1.92692 -0.00043 -0.00181 0.00043 -0.00135 1.92557 A7 1.81441 0.00027 0.00672 -0.00261 0.00411 1.81852 A8 1.83646 -0.00089 0.00415 -0.00090 0.00329 1.83975 A9 1.89623 0.00876 -0.00721 0.00871 0.00149 1.89772 A10 1.94183 -0.00036 -0.00432 0.00205 -0.00224 1.93959 A11 1.95394 -0.00427 0.00478 -0.00874 -0.00402 1.94993 A12 2.00613 -0.00252 -0.00331 0.00193 -0.00140 2.00473 A13 1.88504 0.00219 0.00119 0.00242 0.00361 1.88865 A14 1.91524 -0.00177 -0.00398 0.00081 -0.00317 1.91207 A15 1.91037 -0.00048 -0.00237 0.00088 -0.00148 1.90889 A16 1.91094 -0.00004 0.00427 -0.00348 0.00079 1.91173 A17 1.93645 -0.00088 -0.00192 0.00042 -0.00150 1.93495 A18 1.90568 0.00095 0.00269 -0.00101 0.00170 1.90738 A19 1.89945 -0.00013 -0.00048 0.00011 -0.00037 1.89908 A20 1.90099 -0.00085 -0.00171 0.00054 -0.00117 1.89982 A21 1.89435 -0.00003 0.00021 0.00028 0.00049 1.89485 A22 1.92393 0.00010 -0.00031 0.00001 -0.00029 1.92364 A23 1.91671 0.00032 0.00112 -0.00093 0.00019 1.91690 A24 1.92785 0.00056 0.00113 0.00001 0.00114 1.92899 A25 1.90741 0.00006 -0.00035 0.00005 -0.00030 1.90710 A26 1.89622 0.00127 -0.00022 0.00062 0.00040 1.89662 A27 1.90719 -0.00017 -0.00029 -0.00004 -0.00032 1.90686 A28 1.91577 -0.00058 0.00020 -0.00014 0.00006 1.91582 A29 1.92135 -0.00004 0.00047 -0.00023 0.00023 1.92158 A30 1.91567 -0.00052 0.00017 -0.00024 -0.00006 1.91561 A31 1.95585 -0.00104 -0.00443 -0.00085 -0.00528 1.95056 D1 3.11189 -0.00041 -0.00183 0.00409 0.00223 3.11412 D2 1.06891 0.00025 -0.00177 0.00330 0.00156 1.07047 D3 -1.08792 -0.00105 0.00372 -0.00326 0.00046 -1.08746 D4 -1.09031 0.00036 0.00087 0.00529 0.00613 -1.08418 D5 -3.13328 0.00102 0.00093 0.00450 0.00546 -3.12783 D6 0.99306 -0.00027 0.00642 -0.00206 0.00436 0.99743 D7 0.99082 0.00051 0.00244 0.00457 0.00698 0.99780 D8 -1.05215 0.00117 0.00251 0.00378 0.00630 -1.04585 D9 3.07420 -0.00013 0.00799 -0.00278 0.00521 3.07941 D10 0.96922 0.00074 0.00548 0.01648 0.02197 0.99119 D11 3.05129 0.00098 0.00904 0.01419 0.02324 3.07453 D12 -1.14091 0.00076 0.00849 0.01399 0.02248 -1.11843 D13 -1.08616 -0.00088 -0.00137 0.01584 0.01446 -1.07170 D14 0.99590 -0.00065 0.00219 0.01354 0.01573 1.01164 D15 3.08689 -0.00086 0.00164 0.01334 0.01497 3.10187 D16 3.05510 0.00047 0.00481 0.01496 0.01977 3.07487 D17 -1.14601 0.00070 0.00837 0.01267 0.02104 -1.12497 D18 0.94498 0.00049 0.00781 0.01246 0.02028 0.96525 D19 1.06722 0.00002 -0.00060 0.00475 0.00415 1.07137 D20 -3.11794 -0.00044 -0.00227 0.00514 0.00288 -3.11506 D21 -1.01819 -0.00027 -0.00179 0.00564 0.00385 -1.01433 D22 3.14155 0.00124 0.00365 0.00640 0.01006 -3.13158 D23 -1.04361 0.00078 0.00199 0.00680 0.00878 -1.03482 D24 1.05614 0.00094 0.00246 0.00730 0.00976 1.06590 D25 -0.98881 -0.00045 -0.00422 0.00696 0.00274 -0.98607 D26 1.10922 -0.00091 -0.00588 0.00736 0.00147 1.11069 D27 -3.07421 -0.00075 -0.00541 0.00785 0.00244 -3.07177 D28 1.07463 -0.00046 -0.00251 0.00053 -0.00197 1.07266 D29 -3.11855 -0.00038 -0.00260 0.00075 -0.00185 -3.12039 D30 -1.02879 -0.00034 -0.00269 0.00081 -0.00187 -1.03066 D31 -1.02275 -0.00049 -0.00200 0.00019 -0.00182 -1.02457 D32 1.06725 -0.00041 -0.00209 0.00041 -0.00169 1.06556 D33 -3.12617 -0.00038 -0.00218 0.00047 -0.00172 -3.12789 D34 3.12376 0.00071 0.00379 -0.00078 0.00302 3.12678 D35 -1.06942 0.00079 0.00370 -0.00056 0.00315 -1.06627 D36 1.02034 0.00082 0.00361 -0.00050 0.00312 1.02346 D37 1.90803 0.00022 0.13211 -0.03173 0.10034 2.00837 D38 -2.38137 0.00340 0.13852 -0.03454 0.10398 -2.27739 D39 -0.14361 -0.00321 0.13384 -0.03790 0.09599 -0.04762 Item Value Threshold Converged? Maximum Force 0.008757 0.000015 NO RMS Force 0.001732 0.000010 NO Maximum Displacement 0.111259 0.000060 NO RMS Displacement 0.019417 0.000040 NO Predicted change in Energy=-1.831435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.368013 0.040386 0.383785 2 6 0 -0.890106 0.867014 -0.039123 3 1 0 -0.619483 1.288725 -1.012271 4 1 0 -0.989620 1.648901 0.714088 5 6 0 0.136787 -0.562683 1.731294 6 1 0 -0.768601 -1.168126 1.682828 7 1 0 0.984315 -1.194838 1.998575 8 1 0 0.033160 0.233083 2.471126 9 6 0 0.568973 -1.053658 -0.641000 10 1 0 0.746120 -0.595380 -1.614326 11 1 0 1.427510 -1.658082 -0.347290 12 1 0 -0.332743 -1.663763 -0.678412 13 6 0 1.548151 0.962528 0.398622 14 1 0 1.378642 1.752546 1.132020 15 1 0 2.435230 0.389865 0.671693 16 1 0 1.679450 1.394611 -0.594065 17 8 0 -1.959076 0.021447 -0.134047 18 1 0 -2.635171 0.225025 0.522350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.563659 0.000000 3 H 2.117184 1.094574 0.000000 4 H 2.130631 1.090218 1.801955 0.000000 5 C 1.494302 2.496582 3.395114 2.682276 0.000000 6 H 2.107109 2.668647 3.649919 2.987131 1.090247 7 H 2.124418 3.452087 4.219649 3.692314 1.090579 8 H 2.122794 2.748752 3.697888 2.477460 1.091482 9 C 1.512449 2.485991 2.652739 3.401367 2.460817 10 H 2.130636 2.701314 2.403579 3.670300 3.400813 11 H 2.131149 3.441282 3.649116 4.231451 2.680742 12 H 2.126840 2.669116 2.985107 3.652984 2.690636 13 C 1.497762 2.479081 2.606848 2.647813 2.468650 14 H 2.124316 2.702399 2.967425 2.407088 2.694739 15 H 2.116226 3.433773 3.602077 3.649188 2.704246 16 H 2.123672 2.681219 2.339059 2.983264 3.408534 17 O 2.384083 1.366269 2.042493 2.075520 2.865893 18 H 3.012043 1.942332 2.747638 2.184496 3.125024 6 7 8 9 10 6 H 0.000000 7 H 1.781327 0.000000 8 H 1.796559 1.779595 0.000000 9 C 2.683726 2.675780 3.410004 0.000000 10 H 3.673369 3.670032 4.229135 1.090304 0.000000 11 H 3.030568 2.431892 3.669358 1.090266 1.788577 12 H 2.451751 3.020065 3.694794 1.089366 1.783626 13 C 3.399443 2.744447 2.668813 2.470751 2.668761 14 H 3.666657 3.097335 2.431521 3.416716 3.668140 15 H 3.703278 2.525283 3.005409 2.699971 3.008269 16 H 4.212460 3.729644 3.668081 2.688751 2.423241 17 O 2.476559 3.832880 3.286445 2.793542 3.144803 18 H 2.602241 4.158837 3.304207 3.640734 4.083084 11 12 13 14 15 11 H 0.000000 12 H 1.791135 0.000000 13 C 2.727367 3.405168 0.000000 14 H 3.717947 4.228200 1.091208 0.000000 15 H 2.499583 3.701601 1.090605 1.784707 0.000000 16 H 3.072996 3.661924 1.090579 1.788288 1.784058 17 O 3.786192 2.404417 3.670151 3.967365 4.482731 18 H 4.561550 3.211000 4.249635 4.337708 5.075278 16 17 18 16 H 0.000000 17 O 3.916129 0.000000 18 H 4.607631 0.964057 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 7 0 -0.407412 0.017816 0.003120 2 6 0 0.899195 -0.667302 0.521215 3 1 0 0.794834 -1.712269 0.212595 4 1 0 0.864974 -0.572824 1.606793 5 6 0 -0.404216 1.458552 0.399616 6 1 0 0.499906 1.919573 0.001292 7 1 0 -1.280972 1.954196 -0.018711 8 1 0 -0.432200 1.534557 1.488089 9 6 0 -0.425288 -0.099982 -1.504629 10 1 0 -0.437714 -1.156264 -1.774583 11 1 0 -1.317538 0.396941 -1.886254 12 1 0 0.473369 0.371968 -1.900101 13 6 0 -1.578506 -0.704081 0.595314 14 1 0 -1.540436 -0.620957 1.682686 15 1 0 -2.495578 -0.246646 0.222284 16 1 0 -1.542310 -1.752764 0.298134 17 8 0 1.973839 -0.069200 -0.073852 18 1 0 2.527721 0.390242 0.567657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602524 2.7085993 2.7017657 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6039781806 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997466 -0.071078 -0.002620 -0.001810 Ang= -8.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394102847 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -V/T= 2.0095 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 7 -0.004470600 0.002196126 -0.007453300 2 6 0.009172494 -0.003188304 0.001963394 3 1 -0.001737709 0.000276175 0.000372120 4 1 -0.000762374 0.002826826 0.000417526 5 6 -0.000152330 -0.002827138 0.003993564 6 1 0.000578667 0.000752162 0.000856031 7 1 0.000515508 0.000378470 -0.000825653 8 1 -0.000726465 0.000073244 -0.000398264 9 6 0.000194294 -0.000653467 0.001088506 10 1 0.000458155 0.000196696 0.000057992 11 1 0.000229041 0.000534435 0.000160193 12 1 0.000501186 0.000537668 0.000261380 13 6 0.002342408 -0.000283302 0.001496163 14 1 0.000224920 -0.000115805 -0.000063459 15 1 0.000307411 0.000640352 -0.000074364 16 1 0.000098663 -0.000061914 0.000042563 17 8 -0.005525640 -0.001423706 -0.003845446 18 1 -0.001247627 0.000141482 0.001951053 ------------------------------------------------------------------- Cartesian Forces: Max 0.009172494 RMS 0.002284733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006224276 RMS 0.001261496 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.92D-04 DEPred=-1.83D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.4658D-01 5.5641D-01 Trust test= 1.05D+00 RLast= 1.85D-01 DXMaxT set to 5.47D-01 ITU= 1 0 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00239 0.00284 0.00297 0.00602 Eigenvalues --- 0.04595 0.05160 0.05432 0.05767 0.05788 Eigenvalues --- 0.05845 0.05867 0.05871 0.05946 0.06419 Eigenvalues --- 0.07154 0.12390 0.13511 0.14501 0.14719 Eigenvalues --- 0.15887 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16034 0.16195 0.16436 0.17085 Eigenvalues --- 0.26836 0.29369 0.31568 0.31715 0.33635 Eigenvalues --- 0.34019 0.34744 0.34755 0.34757 0.34766 Eigenvalues --- 0.34831 0.34837 0.34852 0.34977 0.35184 Eigenvalues --- 0.38114 0.53595 0.89248 RFO step: Lambda=-2.03790581D-04 EMin= 1.92120220D-03 Quartic linear search produced a step of 0.50457. Iteration 1 RMS(Cart)= 0.01475651 RMS(Int)= 0.00015614 Iteration 2 RMS(Cart)= 0.00016506 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95489 -0.00087 -0.00284 0.01289 0.01005 2.96494 R2 2.82382 0.00389 0.00270 -0.00027 0.00243 2.82625 R3 2.85811 -0.00132 -0.00007 -0.00289 -0.00296 2.85515 R4 2.83036 0.00247 0.00122 0.00074 0.00196 2.83232 R5 2.06845 -0.00065 -0.00003 -0.00179 -0.00182 2.06662 R6 2.06021 0.00239 0.00148 0.00129 0.00277 2.06299 R7 2.58187 0.00622 0.00168 -0.00268 -0.00100 2.58088 R8 2.06027 -0.00094 -0.00036 0.00006 -0.00030 2.05997 R9 2.06090 -0.00002 -0.00007 0.00041 0.00035 2.06124 R10 2.06260 -0.00015 -0.00009 0.00006 -0.00003 2.06257 R11 2.06038 0.00011 -0.00001 0.00009 0.00008 2.06046 R12 2.06030 -0.00007 -0.00005 0.00005 0.00000 2.06030 R13 2.05860 -0.00072 -0.00025 0.00009 -0.00016 2.05844 R14 2.06208 -0.00016 -0.00008 0.00000 -0.00009 2.06200 R15 2.06095 -0.00010 -0.00008 0.00013 0.00005 2.06100 R16 2.06090 -0.00005 -0.00002 -0.00003 -0.00005 2.06084 R17 1.82180 0.00223 0.00090 0.00150 0.00240 1.82420 A1 1.91000 0.00017 0.00132 -0.00023 0.00109 1.91110 A2 1.88184 0.00083 0.00258 0.00039 0.00297 1.88482 A3 1.88722 0.00026 -0.00036 0.00074 0.00038 1.88760 A4 1.91732 -0.00007 -0.00023 -0.00043 -0.00068 1.91664 A5 1.94064 -0.00075 -0.00244 -0.00181 -0.00425 1.93639 A6 1.92557 -0.00038 -0.00068 0.00141 0.00072 1.92629 A7 1.81852 0.00039 0.00207 -0.00265 -0.00054 1.81799 A8 1.83975 -0.00046 0.00166 -0.00353 -0.00190 1.83785 A9 1.89772 0.00522 0.00075 0.01311 0.01386 1.91158 A10 1.93959 -0.00053 -0.00113 0.00129 0.00014 1.93974 A11 1.94993 -0.00238 -0.00203 -0.01047 -0.01250 1.93743 A12 2.00473 -0.00164 -0.00071 0.00272 0.00197 2.00670 A13 1.88865 0.00132 0.00182 0.00389 0.00571 1.89437 A14 1.91207 -0.00154 -0.00160 -0.00087 -0.00246 1.90961 A15 1.90889 -0.00038 -0.00075 0.00042 -0.00033 1.90857 A16 1.91173 0.00035 0.00040 -0.00221 -0.00181 1.90992 A17 1.93495 -0.00062 -0.00076 -0.00137 -0.00213 1.93282 A18 1.90738 0.00084 0.00086 0.00015 0.00101 1.90839 A19 1.89908 -0.00011 -0.00019 0.00027 0.00008 1.89916 A20 1.89982 -0.00068 -0.00059 0.00008 -0.00051 1.89930 A21 1.89485 -0.00017 0.00025 -0.00081 -0.00056 1.89428 A22 1.92364 0.00009 -0.00015 -0.00040 -0.00055 1.92309 A23 1.91690 0.00037 0.00010 0.00022 0.00031 1.91721 A24 1.92899 0.00048 0.00057 0.00063 0.00121 1.93019 A25 1.90710 0.00008 -0.00015 0.00050 0.00034 1.90744 A26 1.89662 0.00101 0.00020 0.00256 0.00276 1.89938 A27 1.90686 -0.00011 -0.00016 -0.00019 -0.00035 1.90651 A28 1.91582 -0.00049 0.00003 -0.00103 -0.00100 1.91482 A29 1.92158 -0.00005 0.00012 -0.00075 -0.00063 1.92095 A30 1.91561 -0.00042 -0.00003 -0.00104 -0.00107 1.91454 A31 1.95056 -0.00015 -0.00266 0.00259 -0.00007 1.95049 D1 3.11412 -0.00044 0.00113 0.01301 0.01413 3.12825 D2 1.07047 0.00017 0.00079 0.01422 0.01501 1.08548 D3 -1.08746 -0.00050 0.00023 0.00576 0.00598 -1.08148 D4 -1.08418 0.00005 0.00309 0.01259 0.01569 -1.06849 D5 -3.12783 0.00067 0.00275 0.01380 0.01657 -3.11126 D6 0.99743 0.00000 0.00220 0.00534 0.00754 1.00496 D7 0.99780 0.00020 0.00352 0.01490 0.01842 1.01622 D8 -1.04585 0.00082 0.00318 0.01611 0.01930 -1.02655 D9 3.07941 0.00015 0.00263 0.00764 0.01027 3.08967 D10 0.99119 0.00030 0.01108 0.01396 0.02505 1.01624 D11 3.07453 0.00061 0.01173 0.01310 0.02482 3.09935 D12 -1.11843 0.00048 0.01134 0.01302 0.02436 -1.09407 D13 -1.07170 -0.00077 0.00730 0.01388 0.02118 -1.05053 D14 1.01164 -0.00046 0.00794 0.01301 0.02095 1.03259 D15 3.10187 -0.00059 0.00755 0.01293 0.02049 3.12235 D16 3.07487 0.00027 0.00997 0.01361 0.02358 3.09845 D17 -1.12497 0.00058 0.01062 0.01274 0.02335 -1.10162 D18 0.96525 0.00044 0.01023 0.01266 0.02289 0.98814 D19 1.07137 0.00020 0.00209 0.01634 0.01843 1.08980 D20 -3.11506 -0.00016 0.00145 0.01606 0.01751 -3.09755 D21 -1.01433 -0.00008 0.00194 0.01639 0.01833 -0.99600 D22 -3.13158 0.00085 0.00507 0.01605 0.02113 -3.11046 D23 -1.03482 0.00049 0.00443 0.01577 0.02020 -1.01462 D24 1.06590 0.00057 0.00492 0.01610 0.02103 1.08693 D25 -0.98607 -0.00039 0.00138 0.01442 0.01581 -0.97026 D26 1.11069 -0.00075 0.00074 0.01414 0.01488 1.12558 D27 -3.07177 -0.00067 0.00123 0.01448 0.01571 -3.05606 D28 1.07266 -0.00038 -0.00100 0.00862 0.00763 1.08028 D29 -3.12039 -0.00032 -0.00093 0.00919 0.00826 -3.11214 D30 -1.03066 -0.00030 -0.00095 0.00935 0.00840 -1.02226 D31 -1.02457 -0.00031 -0.00092 0.00952 0.00860 -1.01597 D32 1.06556 -0.00025 -0.00085 0.01009 0.00924 1.07480 D33 -3.12789 -0.00022 -0.00087 0.01024 0.00938 -3.11851 D34 3.12678 0.00056 0.00152 0.01033 0.01185 3.13863 D35 -1.06627 0.00062 0.00159 0.01090 0.01249 -1.05379 D36 1.02346 0.00064 0.00158 0.01105 0.01263 1.03609 D37 2.00837 -0.00042 0.05063 -0.08162 -0.03094 1.97743 D38 -2.27739 0.00182 0.05246 -0.08286 -0.03044 -2.30783 D39 -0.04762 -0.00246 0.04844 -0.08806 -0.03963 -0.08725 Item Value Threshold Converged? Maximum Force 0.006224 0.000015 NO RMS Force 0.001261 0.000010 NO Maximum Displacement 0.047753 0.000060 NO RMS Displacement 0.014724 0.000040 NO Predicted change in Energy=-1.367259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.367603 0.037764 0.380892 2 6 0 -0.894978 0.867379 -0.042573 3 1 0 -0.630597 1.275881 -1.021967 4 1 0 -0.982864 1.659352 0.703638 5 6 0 0.138785 -0.565916 1.729963 6 1 0 -0.751330 -1.193396 1.682448 7 1 0 0.999470 -1.177250 2.004292 8 1 0 0.011664 0.230263 2.465651 9 6 0 0.571985 -1.055683 -0.641540 10 1 0 0.768654 -0.597918 -1.611401 11 1 0 1.420137 -1.668852 -0.336031 12 1 0 -0.335706 -1.655666 -0.693002 13 6 0 1.548053 0.961108 0.400267 14 1 0 1.380840 1.744407 1.141291 15 1 0 2.438170 0.388883 0.664332 16 1 0 1.675027 1.402720 -0.588751 17 8 0 -1.976447 0.038295 -0.133641 18 1 0 -2.636915 0.236230 0.541978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.568978 0.000000 3 H 2.120695 1.093611 0.000000 4 H 2.134823 1.091685 1.802458 0.000000 5 C 1.495587 2.502974 3.399600 2.695042 0.000000 6 H 2.112301 2.691305 3.664118 3.024871 1.090089 7 H 2.123898 3.458192 4.222939 3.696979 1.090763 8 H 2.123669 2.742098 3.697201 2.477109 1.091466 9 C 1.510882 2.491768 2.650871 3.405652 2.459991 10 H 2.129358 2.715878 2.411734 3.677294 3.400364 11 H 2.129401 3.446498 3.653420 4.234651 2.669581 12 H 2.124993 2.664883 2.964650 3.654964 2.698787 13 C 1.498800 2.484611 2.620753 2.642937 2.466968 14 H 2.125438 2.711099 2.990833 2.405383 2.688276 15 H 2.119168 3.440719 3.612160 3.649535 2.708207 16 H 2.124304 2.681386 2.349398 2.966566 3.407638 17 O 2.399857 1.365741 2.032745 2.077515 2.883105 18 H 3.015372 1.942780 2.748110 2.187989 3.123981 6 7 8 9 10 6 H 0.000000 7 H 1.780209 0.000000 8 H 1.795096 1.780367 0.000000 9 C 2.677881 2.682899 3.409142 0.000000 10 H 3.676192 3.669079 4.228625 1.090348 0.000000 11 H 3.002596 2.428115 3.666041 1.090264 1.788268 12 H 2.455442 3.047453 3.695197 1.089280 1.783788 13 C 3.401916 2.728812 2.675899 2.470934 2.661735 14 H 3.670107 3.070227 2.433352 3.416612 3.665866 15 H 3.703117 2.513588 3.026192 2.697169 2.989987 16 H 4.217270 3.719743 3.670259 2.695038 2.422783 17 O 2.513195 3.860620 3.278071 2.819442 3.181843 18 H 2.626773 4.166484 3.273458 3.656063 4.114699 11 12 13 14 15 11 H 0.000000 12 H 1.791811 0.000000 13 C 2.734079 3.404598 0.000000 14 H 3.719458 4.227488 1.091162 0.000000 15 H 2.504275 3.703637 1.090633 1.784063 0.000000 16 H 3.092473 3.661644 1.090550 1.787832 1.783387 17 O 3.806849 2.423721 3.682220 3.975883 4.499835 18 H 4.567266 3.224905 4.249646 4.333143 5.078855 16 17 18 16 H 0.000000 17 O 3.924544 0.000000 18 H 4.607830 0.965327 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 7 0 -0.409094 0.015428 0.004629 2 6 0 0.910264 -0.743296 0.385844 3 1 0 0.816517 -1.711128 -0.114653 4 1 0 0.874373 -0.856175 1.471084 5 6 0 -0.413549 1.364407 0.650398 6 1 0 0.469205 1.910753 0.317918 7 1 0 -1.310712 1.907190 0.349981 8 1 0 -0.408975 1.246018 1.735415 9 6 0 -0.442715 0.166924 -1.498262 10 1 0 -0.471121 -0.824548 -1.951070 11 1 0 -1.332789 0.732505 -1.774960 12 1 0 0.458144 0.691851 -1.813597 13 6 0 -1.572045 -0.806326 0.472248 14 1 0 -1.528906 -0.906991 1.557900 15 1 0 -2.496323 -0.303134 0.185916 16 1 0 -1.528592 -1.789950 0.003318 17 8 0 1.988133 -0.050231 -0.086498 18 1 0 2.526045 0.307210 0.630958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5563087 2.6906247 2.6825940 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1451178312 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996053 -0.088666 -0.003077 -0.002724 Ang= -10.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394295570 A.U. after 11 cycles NFock= 11 Conv=0.87D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005679222 0.002263839 -0.006030738 2 6 0.009078516 -0.002014084 0.001511146 3 1 -0.000628616 0.000741552 0.000249875 4 1 -0.000623895 0.001871084 -0.000043508 5 6 -0.000041631 -0.002572344 0.003618875 6 1 0.000227164 0.000868794 0.000316559 7 1 0.000385683 0.000458593 -0.000688053 8 1 -0.000525937 0.000065607 -0.000371802 9 6 0.000078484 -0.000355137 0.000703851 10 1 0.000388420 0.000132782 0.000031319 11 1 0.000155199 0.000358314 0.000037039 12 1 0.000365246 0.000305824 0.000281901 13 6 0.001719862 0.000045032 0.001064366 14 1 0.000121140 -0.000121434 -0.000054188 15 1 0.000061094 0.000310334 -0.000056113 16 1 0.000046314 -0.000035090 -0.000033675 17 8 -0.004867600 -0.001958412 -0.001912926 18 1 -0.000260223 -0.000365254 0.001376069 ------------------------------------------------------------------- Cartesian Forces: Max 0.009078516 RMS 0.002055047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005507495 RMS 0.000917946 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 Update second derivatives using D2CorX and points 8 9 10 DE= -1.93D-04 DEPred=-1.37D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 9.1924D-01 3.6199D-01 Trust test= 1.41D+00 RLast= 1.21D-01 DXMaxT set to 5.47D-01 ITU= 1 1 0 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00239 0.00275 0.00298 0.00595 Eigenvalues --- 0.04628 0.05002 0.05233 0.05769 0.05787 Eigenvalues --- 0.05831 0.05850 0.05862 0.05892 0.06471 Eigenvalues --- 0.07135 0.11836 0.13634 0.14523 0.14742 Eigenvalues --- 0.15894 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16010 0.16102 0.16121 0.16388 0.16617 Eigenvalues --- 0.28261 0.30095 0.31437 0.32120 0.33942 Eigenvalues --- 0.34216 0.34747 0.34755 0.34760 0.34766 Eigenvalues --- 0.34834 0.34837 0.34850 0.35178 0.35332 Eigenvalues --- 0.41833 0.53678 0.63652 RFO step: Lambda=-1.49117726D-04 EMin= 1.87019790D-03 Quartic linear search produced a step of 0.60911. Iteration 1 RMS(Cart)= 0.00829251 RMS(Int)= 0.00005563 Iteration 2 RMS(Cart)= 0.00005722 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96494 -0.00340 0.00612 -0.00895 -0.00282 2.96211 R2 2.82625 0.00306 0.00148 0.00590 0.00738 2.83363 R3 2.85515 -0.00090 -0.00180 -0.00154 -0.00334 2.85181 R4 2.83232 0.00167 0.00119 0.00232 0.00351 2.83584 R5 2.06662 -0.00010 -0.00111 0.00018 -0.00093 2.06570 R6 2.06299 0.00138 0.00169 0.00156 0.00325 2.06623 R7 2.58088 0.00551 -0.00061 0.00545 0.00484 2.58571 R8 2.05997 -0.00070 -0.00018 -0.00094 -0.00112 2.05885 R9 2.06124 -0.00013 0.00021 -0.00041 -0.00020 2.06104 R10 2.06257 -0.00014 -0.00002 -0.00023 -0.00025 2.06232 R11 2.06046 0.00010 0.00005 0.00017 0.00022 2.06068 R12 2.06030 -0.00007 0.00000 -0.00013 -0.00014 2.06016 R13 2.05844 -0.00049 -0.00010 -0.00039 -0.00049 2.05795 R14 2.06200 -0.00014 -0.00005 -0.00024 -0.00029 2.06170 R15 2.06100 -0.00013 0.00003 -0.00026 -0.00023 2.06077 R16 2.06084 0.00002 -0.00003 0.00020 0.00017 2.06101 R17 1.82420 0.00107 0.00146 0.00079 0.00225 1.82645 A1 1.91110 -0.00002 0.00066 0.00110 0.00176 1.91285 A2 1.88482 0.00060 0.00181 0.00435 0.00616 1.89097 A3 1.88760 0.00023 0.00023 0.00074 0.00097 1.88858 A4 1.91664 0.00000 -0.00041 -0.00016 -0.00060 1.91605 A5 1.93639 -0.00045 -0.00259 -0.00458 -0.00717 1.92922 A6 1.92629 -0.00032 0.00044 -0.00117 -0.00075 1.92554 A7 1.81799 0.00071 -0.00033 0.00438 0.00409 1.82207 A8 1.83785 0.00031 -0.00116 0.00264 0.00145 1.83931 A9 1.91158 0.00130 0.00844 -0.00104 0.00739 1.91897 A10 1.93974 -0.00074 0.00009 -0.00415 -0.00409 1.93565 A11 1.93743 -0.00056 -0.00761 0.00073 -0.00690 1.93053 A12 2.00670 -0.00076 0.00120 -0.00178 -0.00063 2.00606 A13 1.89437 0.00043 0.00348 0.00010 0.00359 1.89796 A14 1.90961 -0.00116 -0.00150 -0.00295 -0.00445 1.90516 A15 1.90857 -0.00031 -0.00020 -0.00187 -0.00207 1.90650 A16 1.90992 0.00062 -0.00110 0.00398 0.00288 1.91280 A17 1.93282 -0.00029 -0.00130 -0.00190 -0.00320 1.92963 A18 1.90839 0.00068 0.00061 0.00258 0.00318 1.91157 A19 1.89916 -0.00006 0.00005 0.00009 0.00014 1.89930 A20 1.89930 -0.00039 -0.00031 -0.00050 -0.00081 1.89849 A21 1.89428 -0.00016 -0.00034 -0.00008 -0.00042 1.89386 A22 1.92309 -0.00001 -0.00034 -0.00146 -0.00180 1.92129 A23 1.91721 0.00031 0.00019 0.00150 0.00169 1.91890 A24 1.93019 0.00028 0.00073 0.00045 0.00118 1.93137 A25 1.90744 0.00004 0.00021 0.00002 0.00023 1.90768 A26 1.89938 0.00042 0.00168 -0.00044 0.00124 1.90062 A27 1.90651 -0.00007 -0.00021 -0.00038 -0.00059 1.90592 A28 1.91482 -0.00021 -0.00061 0.00023 -0.00038 1.91444 A29 1.92095 0.00000 -0.00038 0.00049 0.00011 1.92106 A30 1.91454 -0.00018 -0.00065 0.00005 -0.00060 1.91394 A31 1.95049 -0.00012 -0.00004 -0.00185 -0.00190 1.94860 D1 3.12825 -0.00041 0.00861 -0.00257 0.00602 3.13427 D2 1.08548 -0.00003 0.00914 -0.00095 0.00820 1.09368 D3 -1.08148 -0.00005 0.00364 0.00016 0.00380 -1.07768 D4 -1.06849 -0.00007 0.00956 0.00044 0.00999 -1.05851 D5 -3.11126 0.00031 0.01009 0.00206 0.01216 -3.09910 D6 1.00496 0.00029 0.00459 0.00317 0.00776 1.01273 D7 1.01622 0.00001 0.01122 0.00189 0.01311 1.02933 D8 -1.02655 0.00039 0.01175 0.00352 0.01528 -1.01127 D9 3.08967 0.00037 0.00625 0.00463 0.01088 3.10056 D10 1.01624 0.00008 0.01526 -0.00511 0.01014 1.02638 D11 3.09935 0.00041 0.01512 -0.00196 0.01315 3.11250 D12 -1.09407 0.00035 0.01484 -0.00174 0.01310 -1.08097 D13 -1.05053 -0.00064 0.01290 -0.01098 0.00192 -1.04860 D14 1.03259 -0.00031 0.01276 -0.00783 0.00493 1.03752 D15 3.12235 -0.00036 0.01248 -0.00761 0.00488 3.12723 D16 3.09845 0.00007 0.01436 -0.00634 0.00802 3.10647 D17 -1.10162 0.00040 0.01422 -0.00319 0.01103 -1.09060 D18 0.98814 0.00035 0.01394 -0.00296 0.01097 0.99912 D19 1.08980 0.00020 0.01123 -0.00919 0.00204 1.09184 D20 -3.09755 -0.00007 0.01067 -0.01120 -0.00054 -3.09809 D21 -0.99600 -0.00005 0.01117 -0.01100 0.00016 -0.99584 D22 -3.11046 0.00054 0.01287 -0.00536 0.00751 -3.10295 D23 -1.01462 0.00026 0.01231 -0.00737 0.00494 -1.00968 D24 1.08693 0.00028 0.01281 -0.00718 0.00564 1.09256 D25 -0.97026 -0.00025 0.00963 -0.01200 -0.00238 -0.97264 D26 1.12558 -0.00052 0.00907 -0.01402 -0.00495 1.12062 D27 -3.05606 -0.00050 0.00957 -0.01382 -0.00426 -3.06032 D28 1.08028 -0.00028 0.00464 -0.00013 0.00451 1.08480 D29 -3.11214 -0.00026 0.00503 -0.00010 0.00493 -3.10720 D30 -1.02226 -0.00027 0.00512 -0.00052 0.00460 -1.01766 D31 -1.01597 -0.00013 0.00524 0.00080 0.00604 -1.00993 D32 1.07480 -0.00011 0.00563 0.00083 0.00646 1.08126 D33 -3.11851 -0.00012 0.00571 0.00041 0.00613 -3.11239 D34 3.13863 0.00040 0.00722 0.00490 0.01211 -3.13244 D35 -1.05379 0.00042 0.00760 0.00493 0.01253 -1.04126 D36 1.03609 0.00041 0.00769 0.00451 0.01220 1.04828 D37 1.97743 -0.00071 -0.01885 -0.00177 -0.02057 1.95686 D38 -2.30783 0.00060 -0.01854 0.00335 -0.01524 -2.32307 D39 -0.08725 -0.00154 -0.02414 -0.00324 -0.02737 -0.11463 Item Value Threshold Converged? Maximum Force 0.005507 0.000015 NO RMS Force 0.000918 0.000010 NO Maximum Displacement 0.028242 0.000060 NO RMS Displacement 0.008276 0.000040 NO Predicted change in Energy=-1.118221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.364245 0.036125 0.375918 2 6 0 -0.895971 0.867275 -0.046044 3 1 0 -0.638839 1.270748 -1.028899 4 1 0 -0.977323 1.667175 0.694951 5 6 0 0.138062 -0.568196 1.729474 6 1 0 -0.746224 -1.203140 1.686087 7 1 0 1.006473 -1.168680 2.002994 8 1 0 0.001331 0.229849 2.461210 9 6 0 0.575064 -1.057153 -0.642766 10 1 0 0.776964 -0.600538 -1.612225 11 1 0 1.423612 -1.667151 -0.332306 12 1 0 -0.331152 -1.658653 -0.696950 13 6 0 1.547258 0.959031 0.402469 14 1 0 1.381539 1.736339 1.149881 15 1 0 2.437536 0.384699 0.660850 16 1 0 1.673775 1.408464 -0.583176 17 8 0 -1.988225 0.047674 -0.132541 18 1 0 -2.636574 0.243732 0.556923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.567484 0.000000 3 H 2.122259 1.093120 0.000000 4 H 2.135863 1.093404 1.800940 0.000000 5 C 1.499491 2.506444 3.404983 2.703924 0.000000 6 H 2.117891 2.703576 3.674616 3.045401 1.089495 7 H 2.124002 3.458751 4.224954 3.699797 1.090657 8 H 2.125482 2.738208 3.697857 2.478576 1.091333 9 C 1.509112 2.494682 2.653635 3.409010 2.461213 10 H 2.128002 2.721416 2.417948 3.680096 3.402381 11 H 2.127202 3.447567 3.656527 4.235266 2.666698 12 H 2.122945 2.668896 2.964161 3.662793 2.701257 13 C 1.500660 2.485749 2.631540 2.638281 2.465603 14 H 2.127118 2.715246 3.007621 2.403326 2.681985 15 H 2.121610 3.441634 3.620003 3.647900 2.708791 16 H 2.125569 2.680483 2.359199 2.954465 3.407924 17 O 2.406819 1.368301 2.029830 2.080733 2.892661 18 H 3.013432 1.944755 2.749643 2.190514 3.119728 6 7 8 9 10 6 H 0.000000 7 H 1.781450 0.000000 8 H 1.792515 1.782177 0.000000 9 C 2.681542 2.683020 3.408842 0.000000 10 H 3.682675 3.666779 4.228950 1.090464 0.000000 11 H 2.999567 2.424067 3.664044 1.090191 1.787180 12 H 2.461431 3.052705 3.694720 1.089020 1.784729 13 C 3.403339 2.716851 2.675820 2.470359 2.661691 14 H 3.668164 3.050837 2.427771 3.415783 3.668205 15 H 3.702523 2.502455 3.033211 2.692054 2.982460 16 H 4.222135 3.711500 3.668036 2.699996 2.428847 17 O 2.532688 3.874047 3.273998 2.837502 3.202485 18 H 2.634744 4.166271 3.253466 3.666902 4.131614 11 12 13 14 15 11 H 0.000000 12 H 1.792270 0.000000 13 C 2.729838 3.404322 0.000000 14 H 3.712464 4.227299 1.091006 0.000000 15 H 2.494893 3.699262 1.090510 1.783595 0.000000 16 H 3.095953 3.666044 1.090638 1.787845 1.782982 17 O 3.823762 2.444585 3.690047 3.981394 4.508926 18 H 4.574637 3.241332 4.247347 4.327205 5.077131 16 17 18 16 H 0.000000 17 O 3.932564 0.000000 18 H 4.608202 0.966517 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 7 0 -0.407051 0.013028 0.001866 2 6 0 0.914616 -0.725969 0.406943 3 1 0 0.829597 -1.710583 -0.060194 4 1 0 0.879392 -0.806851 1.496782 5 6 0 -0.416601 1.389186 0.597324 6 1 0 0.455784 1.932921 0.236359 7 1 0 -1.324765 1.907224 0.286832 8 1 0 -0.395700 1.310182 1.685593 9 6 0 -0.456141 0.107540 -1.503483 10 1 0 -0.488389 -0.900382 -1.918409 11 1 0 -1.350996 0.659678 -1.791399 12 1 0 0.440018 0.622187 -1.846997 13 6 0 -1.568108 -0.789330 0.511914 14 1 0 -1.521466 -0.839127 1.600785 15 1 0 -2.495027 -0.303248 0.205714 16 1 0 -1.523407 -1.793678 0.089092 17 8 0 1.997297 -0.050469 -0.086765 18 1 0 2.523335 0.345666 0.620708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529610 2.6796094 2.6721071 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8466103527 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.019552 -0.002226 -0.001450 Ang= 2.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394457761 A.U. after 11 cycles NFock= 11 Conv=0.74D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004994948 0.002233453 -0.003211006 2 6 0.006856936 -0.001329132 0.001455799 3 1 0.000045468 0.000617726 0.000057082 4 1 -0.000470109 0.000760699 -0.000487997 5 6 0.000039721 -0.001541327 0.002147495 6 1 -0.000003977 0.000500732 -0.000179440 7 1 0.000165922 0.000378926 -0.000376111 8 1 -0.000216317 0.000071685 -0.000242454 9 6 -0.000012533 -0.000237810 0.000233911 10 1 0.000187365 0.000073571 0.000008568 11 1 0.000052837 0.000139819 0.000040721 12 1 0.000175891 0.000117325 0.000115602 13 6 0.001026120 0.000154189 0.000420027 14 1 0.000018931 -0.000070417 -0.000060572 15 1 -0.000050942 0.000080388 -0.000026208 16 1 0.000019235 -0.000026407 -0.000027792 17 8 -0.003362925 -0.001254926 -0.000479524 18 1 0.000523323 -0.000668494 0.000611897 ------------------------------------------------------------------- Cartesian Forces: Max 0.006856936 RMS 0.001465586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004193522 RMS 0.000657412 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.62D-04 DEPred=-1.12D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 9.1924D-01 1.9899D-01 Trust test= 1.45D+00 RLast= 6.63D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 0 -1 1 1 1 0 0 Eigenvalues --- 0.00170 0.00237 0.00292 0.00299 0.00596 Eigenvalues --- 0.04521 0.04802 0.05144 0.05772 0.05787 Eigenvalues --- 0.05825 0.05845 0.05861 0.05883 0.06432 Eigenvalues --- 0.06813 0.10475 0.13797 0.14520 0.14773 Eigenvalues --- 0.15439 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16010 0.16043 0.16222 0.16493 0.16581 Eigenvalues --- 0.23960 0.29916 0.31263 0.31812 0.33850 Eigenvalues --- 0.34222 0.34752 0.34755 0.34759 0.34767 Eigenvalues --- 0.34835 0.34837 0.34855 0.35121 0.35186 Eigenvalues --- 0.48535 0.51692 0.63700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.51194425D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06724 -1.06724 Iteration 1 RMS(Cart)= 0.02353464 RMS(Int)= 0.00096587 Iteration 2 RMS(Cart)= 0.00099213 RMS(Int)= 0.00002541 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00002535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96211 -0.00419 -0.00301 0.00065 -0.00236 2.95975 R2 2.83363 0.00146 0.00787 -0.00104 0.00684 2.84047 R3 2.85181 -0.00028 -0.00357 -0.00016 -0.00372 2.84808 R4 2.83584 0.00089 0.00375 -0.00011 0.00364 2.83947 R5 2.06570 0.00019 -0.00099 -0.00081 -0.00180 2.06390 R6 2.06623 0.00026 0.00347 -0.00109 0.00237 2.06861 R7 2.58571 0.00341 0.00516 -0.00245 0.00271 2.58842 R8 2.05885 -0.00028 -0.00120 0.00045 -0.00075 2.05810 R9 2.06104 -0.00017 -0.00021 -0.00029 -0.00051 2.06054 R10 2.06232 -0.00008 -0.00027 0.00011 -0.00016 2.06216 R11 2.06068 0.00006 0.00023 0.00001 0.00024 2.06092 R12 2.06016 -0.00003 -0.00015 0.00014 -0.00001 2.06015 R13 2.05795 -0.00022 -0.00052 0.00011 -0.00041 2.05754 R14 2.06170 -0.00009 -0.00031 -0.00003 -0.00035 2.06135 R15 2.06077 -0.00009 -0.00025 0.00005 -0.00019 2.06057 R16 2.06101 0.00002 0.00018 0.00005 0.00023 2.06123 R17 1.82645 -0.00005 0.00240 -0.00066 0.00174 1.82820 A1 1.91285 -0.00013 0.00188 0.00006 0.00193 1.91478 A2 1.89097 0.00029 0.00657 -0.00117 0.00540 1.89637 A3 1.88858 0.00019 0.00104 -0.00007 0.00097 1.88955 A4 1.91605 -0.00001 -0.00064 -0.00047 -0.00115 1.91490 A5 1.92922 -0.00010 -0.00765 0.00133 -0.00633 1.92289 A6 1.92554 -0.00022 -0.00080 0.00027 -0.00056 1.92498 A7 1.82207 0.00059 0.00436 -0.00138 0.00304 1.82511 A8 1.83931 0.00064 0.00155 0.00139 0.00289 1.84219 A9 1.91897 -0.00070 0.00789 0.00646 0.01431 1.93328 A10 1.93565 -0.00060 -0.00436 0.00044 -0.00397 1.93168 A11 1.93053 0.00033 -0.00736 -0.00735 -0.01476 1.91577 A12 2.00606 -0.00020 -0.00068 0.00090 0.00009 2.00615 A13 1.89796 -0.00028 0.00383 -0.00145 0.00238 1.90034 A14 1.90516 -0.00056 -0.00475 0.00091 -0.00385 1.90131 A15 1.90650 -0.00019 -0.00221 0.00058 -0.00163 1.90487 A16 1.91280 0.00056 0.00308 -0.00173 0.00136 1.91416 A17 1.92963 0.00008 -0.00341 0.00192 -0.00149 1.92814 A18 1.91157 0.00037 0.00340 -0.00023 0.00316 1.91473 A19 1.89930 -0.00004 0.00015 0.00013 0.00029 1.89959 A20 1.89849 -0.00019 -0.00087 0.00065 -0.00022 1.89827 A21 1.89386 -0.00003 -0.00045 0.00070 0.00025 1.89411 A22 1.92129 0.00001 -0.00192 -0.00005 -0.00197 1.91932 A23 1.91890 0.00014 0.00180 -0.00112 0.00069 1.91959 A24 1.93137 0.00011 0.00126 -0.00028 0.00098 1.93236 A25 1.90768 0.00000 0.00025 -0.00001 0.00024 1.90792 A26 1.90062 0.00006 0.00133 -0.00004 0.00129 1.90191 A27 1.90592 -0.00002 -0.00063 -0.00013 -0.00075 1.90517 A28 1.91444 -0.00002 -0.00041 0.00039 -0.00002 1.91442 A29 1.92106 0.00002 0.00012 -0.00013 -0.00002 1.92104 A30 1.91394 -0.00003 -0.00064 -0.00009 -0.00073 1.91322 A31 1.94860 -0.00007 -0.00202 -0.00078 -0.00280 1.94580 D1 3.13427 -0.00018 0.00643 0.01267 0.01907 -3.12984 D2 1.09368 -0.00004 0.00875 0.01218 0.02095 1.11463 D3 -1.07768 0.00020 0.00405 0.00646 0.01050 -1.06718 D4 -1.05851 -0.00010 0.01066 0.01143 0.02207 -1.03643 D5 -3.09910 0.00004 0.01298 0.01094 0.02396 -3.07515 D6 1.01273 0.00028 0.00829 0.00523 0.01350 1.02623 D7 1.02933 -0.00009 0.01399 0.01106 0.02504 1.05436 D8 -1.01127 0.00005 0.01631 0.01057 0.02692 -0.98435 D9 3.10056 0.00029 0.01162 0.00485 0.01646 3.11702 D10 1.02638 -0.00004 0.01083 0.02699 0.03782 1.06420 D11 3.11250 0.00014 0.01404 0.02457 0.03861 -3.13208 D12 -1.08097 0.00014 0.01398 0.02518 0.03917 -1.04180 D13 -1.04860 -0.00030 0.00205 0.02867 0.03073 -1.01787 D14 1.03752 -0.00012 0.00526 0.02625 0.03152 1.06904 D15 3.12723 -0.00012 0.00521 0.02686 0.03208 -3.12387 D16 3.10647 0.00005 0.00856 0.02777 0.03632 -3.14039 D17 -1.09060 0.00023 0.01177 0.02535 0.03711 -1.05349 D18 0.99912 0.00023 0.01171 0.02596 0.03767 1.03679 D19 1.09184 0.00018 0.00218 0.01527 0.01745 1.10928 D20 -3.09809 0.00005 -0.00057 0.01567 0.01510 -3.08299 D21 -0.99584 0.00005 0.00017 0.01613 0.01631 -0.97953 D22 -3.10295 0.00018 0.00802 0.01436 0.02238 -3.08057 D23 -1.00968 0.00006 0.00527 0.01476 0.02004 -0.98965 D24 1.09256 0.00006 0.00601 0.01523 0.02124 1.11381 D25 -0.97264 -0.00010 -0.00254 0.01589 0.01335 -0.95930 D26 1.12062 -0.00022 -0.00529 0.01629 0.01100 1.13162 D27 -3.06032 -0.00023 -0.00454 0.01675 0.01221 -3.04811 D28 1.08480 -0.00015 0.00482 -0.00330 0.00152 1.08631 D29 -3.10720 -0.00015 0.00526 -0.00285 0.00241 -3.10479 D30 -1.01766 -0.00016 0.00491 -0.00306 0.00185 -1.01581 D31 -1.00993 -0.00005 0.00645 -0.00413 0.00232 -1.00760 D32 1.08126 -0.00004 0.00689 -0.00368 0.00322 1.08448 D33 -3.11239 -0.00006 0.00654 -0.00389 0.00266 -3.10973 D34 -3.13244 0.00018 0.01293 -0.00460 0.00832 -3.12412 D35 -1.04126 0.00019 0.01337 -0.00415 0.00921 -1.03204 D36 1.04828 0.00018 0.01302 -0.00436 0.00865 1.05693 D37 1.95686 -0.00070 -0.02195 -0.08695 -0.10884 1.84801 D38 -2.32307 -0.00019 -0.01627 -0.08908 -0.10545 -2.42852 D39 -0.11463 -0.00089 -0.02922 -0.09405 -0.12322 -0.23785 Item Value Threshold Converged? Maximum Force 0.004194 0.000015 NO RMS Force 0.000657 0.000010 NO Maximum Displacement 0.109540 0.000060 NO RMS Displacement 0.023283 0.000040 NO Predicted change in Energy=-1.305273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.359520 0.036131 0.369548 2 6 0 -0.896081 0.871675 -0.052845 3 1 0 -0.648016 1.258664 -1.043570 4 1 0 -0.964387 1.686835 0.674567 5 6 0 0.132306 -0.569654 1.726286 6 1 0 -0.730677 -1.232156 1.676418 7 1 0 1.016783 -1.139824 2.011868 8 1 0 -0.040519 0.228479 2.450123 9 6 0 0.575078 -1.056775 -0.645619 10 1 0 0.799996 -0.601525 -1.610790 11 1 0 1.411973 -1.675927 -0.321947 12 1 0 -0.336562 -1.647869 -0.716402 13 6 0 1.547084 0.956018 0.405073 14 1 0 1.382068 1.729399 1.156434 15 1 0 2.435510 0.378198 0.661610 16 1 0 1.677153 1.410769 -0.577799 17 8 0 -2.006437 0.073542 -0.131997 18 1 0 -2.603241 0.221621 0.614889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.566233 0.000000 3 H 2.122880 1.092169 0.000000 4 H 2.137894 1.094660 1.798726 0.000000 5 C 1.503110 2.510043 3.409362 2.720403 0.000000 6 H 2.122497 2.728336 3.689086 3.094970 1.089099 7 H 2.124165 3.459511 4.226109 3.701812 1.090389 8 H 2.127398 2.722231 3.692726 2.476477 1.091249 9 C 1.507141 2.496920 2.648695 3.411780 2.461558 10 H 2.126584 2.733896 2.424620 3.684087 3.403366 11 H 2.125315 3.448160 3.657338 4.236543 2.656435 12 H 2.121243 2.664858 2.941424 3.667317 2.710924 13 C 1.502585 2.487138 2.647381 2.629488 2.464726 14 H 2.128838 2.718090 3.030322 2.395801 2.678111 15 H 2.124157 3.442886 3.631941 3.643075 2.708635 16 H 2.126794 2.680995 2.376235 2.936386 3.408435 17 O 2.418822 1.369734 2.020096 2.083058 2.905364 18 H 2.978683 1.944950 2.765654 2.199149 3.056884 6 7 8 9 10 6 H 0.000000 7 H 1.781760 0.000000 8 H 1.791198 1.783874 0.000000 9 C 2.669759 2.695225 3.407999 0.000000 10 H 3.680542 3.668843 4.229230 1.090593 0.000000 11 H 2.963334 2.426989 3.663450 1.090187 1.786049 12 H 2.460434 3.087573 3.692588 1.088802 1.785085 13 C 3.404794 2.693615 2.689243 2.469835 2.654766 14 H 3.674899 3.016229 2.439292 3.414878 3.664634 15 H 3.694295 2.477977 3.058090 2.688718 2.966238 16 H 4.226606 3.694318 3.676482 2.703321 2.426068 17 O 2.569587 3.899778 3.249028 2.864549 3.243240 18 H 2.597462 4.112135 3.152091 3.650327 4.148883 11 12 13 14 15 11 H 0.000000 12 H 1.792696 0.000000 13 C 2.733852 3.403829 0.000000 14 H 3.712512 4.226954 1.090822 0.000000 15 H 2.496886 3.699763 1.090408 1.783349 0.000000 16 H 3.108613 3.664632 1.090758 1.787782 1.782539 17 O 3.844769 2.468454 3.700637 3.985459 4.522557 18 H 4.538755 3.225703 4.220018 4.295271 5.041399 16 17 18 16 H 0.000000 17 O 3.944078 0.000000 18 H 4.599820 0.967440 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 7 0 -0.405314 0.010601 -0.001802 2 6 0 0.918931 -0.661186 0.496356 3 1 0 0.844274 -1.697828 0.160748 4 1 0 0.883405 -0.605138 1.589003 5 6 0 -0.415541 1.462008 0.388904 6 1 0 0.430566 1.959899 -0.082630 7 1 0 -1.346045 1.914523 0.044896 8 1 0 -0.347735 1.540621 1.475203 9 6 0 -0.473425 -0.112484 -1.502363 10 1 0 -0.528077 -1.169092 -1.766913 11 1 0 -1.364217 0.406591 -1.856705 12 1 0 0.425522 0.331422 -1.927019 13 6 0 -1.564067 -0.705068 0.632918 14 1 0 -1.508966 -0.590936 1.716352 15 1 0 -2.493862 -0.270570 0.264568 16 1 0 -1.522282 -1.761654 0.365277 17 8 0 2.011110 -0.066088 -0.077381 18 1 0 2.480341 0.497049 0.553998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5486846 2.6675125 2.6596794 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5517432133 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997331 0.072936 -0.003248 -0.000735 Ang= 8.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394612109 A.U. after 12 cycles NFock= 12 Conv=0.66D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003770016 0.001892688 -0.000453210 2 6 0.004273263 -0.000439236 0.000506288 3 1 0.000620778 0.000667240 -0.000149451 4 1 -0.000225543 -0.000246597 -0.000478759 5 6 -0.000060068 -0.000509325 0.000487152 6 1 -0.000237232 0.000239279 -0.000364714 7 1 0.000021002 0.000205029 -0.000061726 8 1 0.000138839 0.000058217 -0.000052733 9 6 0.000140317 -0.000241946 -0.000368133 10 1 0.000004631 0.000030855 0.000015194 11 1 -0.000040508 -0.000039336 0.000009316 12 1 -0.000031677 -0.000063630 0.000097926 13 6 0.000306266 0.000217092 -0.000157425 14 1 -0.000056931 -0.000023921 0.000009626 15 1 -0.000156228 -0.000124948 -0.000020701 16 1 -0.000058057 0.000016089 0.000024575 17 8 -0.001477507 -0.000994641 0.001185818 18 1 0.000608671 -0.000642908 -0.000229043 ------------------------------------------------------------------- Cartesian Forces: Max 0.004273263 RMS 0.000908653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004154553 RMS 0.000597689 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.54D-04 DEPred=-1.31D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 9.1924D-01 7.1634D-01 Trust test= 1.18D+00 RLast= 2.39D-01 DXMaxT set to 7.16D-01 ITU= 1 1 1 1 0 0 -1 1 1 1 0 0 Eigenvalues --- 0.00199 0.00239 0.00285 0.00296 0.00594 Eigenvalues --- 0.04145 0.04808 0.05068 0.05769 0.05788 Eigenvalues --- 0.05826 0.05840 0.05869 0.05874 0.06373 Eigenvalues --- 0.06543 0.09777 0.13874 0.14514 0.14762 Eigenvalues --- 0.15233 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16014 0.16041 0.16221 0.16437 0.16563 Eigenvalues --- 0.21900 0.29794 0.31371 0.31787 0.33817 Eigenvalues --- 0.34186 0.34754 0.34755 0.34758 0.34770 Eigenvalues --- 0.34835 0.34837 0.34855 0.35068 0.35187 Eigenvalues --- 0.46014 0.51894 0.61977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.78684685D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12095 0.04484 -0.16579 Iteration 1 RMS(Cart)= 0.00445003 RMS(Int)= 0.00001996 Iteration 2 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95975 -0.00415 -0.00075 -0.01142 -0.01217 2.94758 R2 2.84047 0.00003 0.00205 0.00184 0.00389 2.84435 R3 2.84808 0.00040 -0.00101 0.00096 -0.00005 2.84804 R4 2.83947 0.00008 0.00102 0.00122 0.00225 2.84172 R5 2.06390 0.00051 -0.00037 0.00090 0.00053 2.06443 R6 2.06861 -0.00049 0.00083 -0.00033 0.00050 2.06911 R7 2.58842 0.00160 0.00113 0.00409 0.00522 2.59364 R8 2.05810 0.00006 -0.00028 -0.00018 -0.00046 2.05764 R9 2.06054 -0.00011 -0.00009 -0.00032 -0.00041 2.06012 R10 2.06216 -0.00001 -0.00006 -0.00006 -0.00012 2.06204 R11 2.06092 0.00000 0.00007 0.00002 0.00008 2.06101 R12 2.06015 -0.00001 -0.00002 -0.00004 -0.00006 2.06009 R13 2.05754 0.00006 -0.00013 -0.00010 -0.00023 2.05731 R14 2.06135 0.00000 -0.00009 -0.00005 -0.00014 2.06121 R15 2.06057 -0.00007 -0.00006 -0.00018 -0.00024 2.06033 R16 2.06123 -0.00002 0.00005 -0.00008 -0.00003 2.06120 R17 1.82820 -0.00065 0.00058 -0.00039 0.00020 1.82839 A1 1.91478 -0.00018 0.00052 0.00020 0.00072 1.91551 A2 1.89637 0.00000 0.00167 0.00126 0.00293 1.89930 A3 1.88955 0.00011 0.00028 0.00140 0.00168 1.89122 A4 1.91490 0.00001 -0.00024 -0.00090 -0.00116 1.91374 A5 1.92289 0.00013 -0.00195 -0.00076 -0.00272 1.92017 A6 1.92498 -0.00009 -0.00019 -0.00113 -0.00134 1.92364 A7 1.82511 0.00048 0.00104 0.00325 0.00431 1.82942 A8 1.84219 0.00074 0.00059 0.00255 0.00312 1.84531 A9 1.93328 -0.00237 0.00296 -0.00319 -0.00024 1.93304 A10 1.93168 -0.00042 -0.00116 -0.00305 -0.00423 1.92745 A11 1.91577 0.00116 -0.00293 0.00335 0.00041 1.91617 A12 2.00615 0.00034 -0.00009 -0.00251 -0.00264 2.00351 A13 1.90034 -0.00058 0.00088 -0.00159 -0.00070 1.89963 A14 1.90131 -0.00003 -0.00120 -0.00099 -0.00220 1.89911 A15 1.90487 -0.00006 -0.00054 -0.00100 -0.00154 1.90333 A16 1.91416 0.00039 0.00064 0.00260 0.00325 1.91740 A17 1.92814 0.00024 -0.00071 0.00053 -0.00018 1.92796 A18 1.91473 0.00003 0.00091 0.00039 0.00129 1.91602 A19 1.89959 -0.00003 0.00006 -0.00015 -0.00009 1.89950 A20 1.89827 0.00004 -0.00016 -0.00033 -0.00050 1.89777 A21 1.89411 -0.00007 -0.00004 -0.00019 -0.00023 1.89388 A22 1.91932 0.00002 -0.00054 0.00013 -0.00041 1.91891 A23 1.91959 0.00007 0.00036 0.00063 0.00099 1.92058 A24 1.93236 -0.00003 0.00031 -0.00010 0.00022 1.93257 A25 1.90792 -0.00005 0.00007 -0.00034 -0.00028 1.90764 A26 1.90191 -0.00026 0.00036 -0.00063 -0.00027 1.90164 A27 1.90517 0.00001 -0.00019 -0.00015 -0.00034 1.90483 A28 1.91442 0.00014 -0.00007 0.00046 0.00039 1.91482 A29 1.92104 0.00003 0.00002 0.00020 0.00021 1.92125 A30 1.91322 0.00012 -0.00019 0.00046 0.00027 1.91348 A31 1.94580 0.00026 -0.00065 0.00048 -0.00017 1.94562 D1 -3.12984 -0.00006 0.00331 -0.00296 0.00034 -3.12950 D2 1.11463 -0.00012 0.00389 -0.00208 0.00182 1.11645 D3 -1.06718 0.00040 0.00190 0.00126 0.00316 -1.06402 D4 -1.03643 -0.00016 0.00433 -0.00317 0.00115 -1.03528 D5 -3.07515 -0.00022 0.00491 -0.00229 0.00263 -3.07252 D6 1.02623 0.00031 0.00292 0.00105 0.00397 1.03019 D7 1.05436 -0.00019 0.00520 -0.00300 0.00220 1.05656 D8 -0.98435 -0.00025 0.00579 -0.00212 0.00368 -0.98067 D9 3.11702 0.00027 0.00380 0.00122 0.00502 3.12204 D10 1.06420 -0.00018 0.00626 -0.01034 -0.00409 1.06012 D11 -3.13208 -0.00007 0.00685 -0.00871 -0.00187 -3.13394 D12 -1.04180 -0.00010 0.00691 -0.00942 -0.00251 -1.04431 D13 -1.01787 -0.00009 0.00404 -0.01145 -0.00741 -1.02528 D14 1.06904 0.00002 0.00463 -0.00983 -0.00519 1.06385 D15 -3.12387 0.00000 0.00469 -0.01053 -0.00584 -3.12971 D16 -3.14039 -0.00007 0.00572 -0.00897 -0.00325 3.13954 D17 -1.05349 0.00004 0.00632 -0.00734 -0.00103 -1.05452 D18 1.03679 0.00002 0.00638 -0.00805 -0.00167 1.03511 D19 1.10928 0.00009 0.00245 -0.00219 0.00026 1.10954 D20 -3.08299 0.00012 0.00174 -0.00232 -0.00058 -3.08356 D21 -0.97953 0.00006 0.00200 -0.00274 -0.00074 -0.98028 D22 -3.08057 -0.00012 0.00395 -0.00172 0.00223 -3.07833 D23 -0.98965 -0.00009 0.00324 -0.00185 0.00139 -0.98825 D24 1.11381 -0.00014 0.00350 -0.00228 0.00123 1.11504 D25 -0.95930 0.00000 0.00122 -0.00399 -0.00277 -0.96206 D26 1.13162 0.00003 0.00051 -0.00412 -0.00361 1.12802 D27 -3.04811 -0.00003 0.00077 -0.00454 -0.00377 -3.05188 D28 1.08631 0.00000 0.00093 0.00303 0.00396 1.09027 D29 -3.10479 -0.00002 0.00111 0.00300 0.00411 -3.10068 D30 -1.01581 -0.00002 0.00099 0.00309 0.00408 -1.01174 D31 -1.00760 0.00006 0.00128 0.00238 0.00367 -1.00394 D32 1.08448 0.00004 0.00146 0.00235 0.00382 1.08829 D33 -3.10973 0.00004 0.00134 0.00244 0.00378 -3.10595 D34 -3.12412 0.00002 0.00301 0.00474 0.00775 -3.11637 D35 -1.03204 0.00000 0.00319 0.00472 0.00790 -1.02414 D36 1.05693 0.00000 0.00307 0.00480 0.00787 1.06480 D37 1.84801 -0.00051 -0.01658 0.00159 -0.01497 1.83305 D38 -2.42852 -0.00061 -0.01528 0.00568 -0.00964 -2.43816 D39 -0.23785 0.00006 -0.01944 0.00241 -0.01701 -0.25486 Item Value Threshold Converged? Maximum Force 0.004155 0.000015 NO RMS Force 0.000598 0.000010 NO Maximum Displacement 0.018614 0.000060 NO RMS Displacement 0.004448 0.000040 NO Predicted change in Energy=-4.408567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.356514 0.037668 0.366898 2 6 0 -0.893100 0.870702 -0.054366 3 1 0 -0.648718 1.259084 -1.045768 4 1 0 -0.962573 1.688657 0.670191 5 6 0 0.129118 -0.568714 1.725618 6 1 0 -0.736660 -1.227208 1.676380 7 1 0 1.013496 -1.140217 2.007987 8 1 0 -0.040286 0.230779 2.448669 9 6 0 0.575570 -1.056475 -0.646150 10 1 0 0.802713 -0.602298 -1.611355 11 1 0 1.412640 -1.673714 -0.319398 12 1 0 -0.335103 -1.648758 -0.717594 13 6 0 1.546773 0.955883 0.405654 14 1 0 1.383581 1.725951 1.160699 15 1 0 2.434082 0.375028 0.658629 16 1 0 1.676507 1.414781 -0.575315 17 8 0 -2.006995 0.072382 -0.129669 18 1 0 -2.596007 0.214070 0.624739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.559790 0.000000 3 H 2.120843 1.092448 0.000000 4 H 2.134887 1.094925 1.796539 0.000000 5 C 1.505167 2.507028 3.409759 2.720559 0.000000 6 H 2.123602 2.724184 3.687746 3.092850 1.088857 7 H 2.124196 3.454301 4.224336 3.700956 1.090171 8 H 2.128030 2.720657 3.693059 2.477702 1.091187 9 C 1.507117 2.494236 2.649602 3.410922 2.462218 10 H 2.126531 2.733080 2.427197 3.683770 3.404445 11 H 2.124908 3.443941 3.657610 4.233966 2.655287 12 H 2.120965 2.664378 2.943060 3.668516 2.711325 13 C 1.503774 2.484322 2.649289 2.627500 2.465045 14 H 2.129621 2.718660 3.035902 2.397171 2.675500 15 H 2.124902 3.438633 3.631828 3.641844 2.709608 16 H 2.127578 2.677740 2.377444 2.931047 3.409246 17 O 2.415359 1.372496 2.022972 2.083972 2.901047 18 H 2.969004 1.947367 2.770304 2.201040 3.041545 6 7 8 9 10 6 H 0.000000 7 H 1.783417 0.000000 8 H 1.790836 1.784457 0.000000 9 C 2.673059 2.691326 3.407962 0.000000 10 H 3.683664 3.665163 4.229474 1.090638 0.000000 11 H 2.966815 2.420879 3.660640 1.090155 1.785804 12 H 2.463750 3.083201 3.693887 1.088682 1.785640 13 C 3.405098 2.691744 2.686715 2.469638 2.655161 14 H 3.671852 3.011607 2.433475 3.414598 3.666393 15 H 3.695481 2.476853 3.057376 2.684347 2.961310 16 H 4.227719 3.693379 3.673379 2.706324 2.430125 17 O 2.562128 3.894013 3.246669 2.865434 3.247313 18 H 2.576899 4.095849 3.139858 3.645318 4.149442 11 12 13 14 15 11 H 0.000000 12 H 1.792705 0.000000 13 C 2.731020 3.404012 0.000000 14 H 3.707998 4.227354 1.090747 0.000000 15 H 2.489422 3.695685 1.090278 1.783429 0.000000 16 H 3.110293 3.667710 1.090743 1.787841 1.782589 17 O 3.844314 2.470466 3.700866 3.986897 4.520639 18 H 4.530384 3.222371 4.214369 4.290706 5.032778 16 17 18 16 H 0.000000 17 O 3.945735 0.000000 18 H 4.597414 0.967545 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 7 0 -0.402321 0.009041 -0.002768 2 6 0 0.913916 -0.616929 0.552773 3 1 0 0.840167 -1.680347 0.313720 4 1 0 0.880188 -0.465523 1.636654 5 6 0 -0.408694 1.491934 0.255139 6 1 0 0.441524 1.941324 -0.255536 7 1 0 -1.337344 1.912020 -0.131654 8 1 0 -0.343916 1.666778 1.330277 9 6 0 -0.474558 -0.247681 -1.486101 10 1 0 -0.534337 -1.323548 -1.654710 11 1 0 -1.364541 0.240966 -1.883081 12 1 0 0.424752 0.153333 -1.950490 13 6 0 -1.566274 -0.639661 0.694179 14 1 0 -1.513334 -0.423186 1.761918 15 1 0 -2.493233 -0.238927 0.283248 16 1 0 -1.527306 -1.716983 0.528115 17 8 0 2.010614 -0.075622 -0.070113 18 1 0 2.472368 0.549805 0.505879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501525 2.6699724 2.6629048 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6202871924 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998968 0.045394 0.000044 0.001364 Ang= 5.21 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394673570 A.U. after 10 cycles NFock= 10 Conv=0.40D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001978709 0.001141639 0.000829510 2 6 0.001757816 -0.000088235 0.000460102 3 1 0.000411063 0.000241001 -0.000135362 4 1 -0.000128338 -0.000431047 -0.000402339 5 6 -0.000000154 0.000122025 -0.000281510 6 1 -0.000150577 -0.000023084 -0.000352950 7 1 -0.000075686 0.000058753 0.000107635 8 1 0.000173890 0.000030898 0.000021430 9 6 0.000126797 -0.000251779 -0.000509887 10 1 -0.000082996 0.000012640 0.000016879 11 1 -0.000073448 -0.000066351 -0.000001066 12 1 -0.000096728 -0.000077842 0.000007683 13 6 -0.000048330 0.000155546 -0.000298806 14 1 -0.000073622 0.000009224 -0.000006241 15 1 -0.000139633 -0.000155762 0.000004086 16 1 -0.000042520 0.000004062 -0.000007743 17 8 -0.000233741 -0.000305868 0.000948617 18 1 0.000654916 -0.000375820 -0.000400037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001978709 RMS 0.000479917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611692 RMS 0.000410491 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -6.15D-05 DEPred=-4.41D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 1.2047D+00 1.1459D-01 Trust test= 1.39D+00 RLast= 3.82D-02 DXMaxT set to 7.16D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 1 0 0 Eigenvalues --- 0.00192 0.00238 0.00280 0.00302 0.00598 Eigenvalues --- 0.04471 0.04917 0.05077 0.05786 0.05794 Eigenvalues --- 0.05838 0.05854 0.05871 0.05887 0.06354 Eigenvalues --- 0.06623 0.09108 0.13825 0.14495 0.14731 Eigenvalues --- 0.15358 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16017 0.16038 0.16218 0.16468 0.16813 Eigenvalues --- 0.20381 0.29661 0.31622 0.31774 0.33538 Eigenvalues --- 0.34162 0.34746 0.34755 0.34758 0.34766 Eigenvalues --- 0.34804 0.34836 0.34841 0.34857 0.35188 Eigenvalues --- 0.37185 0.51850 0.55884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.67017233D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05901 -0.86104 -1.01311 0.81514 Iteration 1 RMS(Cart)= 0.00647060 RMS(Int)= 0.00003731 Iteration 2 RMS(Cart)= 0.00002846 RMS(Int)= 0.00002169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94758 -0.00261 -0.01106 -0.00209 -0.01315 2.93442 R2 2.84435 -0.00052 -0.00054 0.00014 -0.00040 2.84395 R3 2.84804 0.00059 0.00194 0.00122 0.00316 2.85120 R4 2.84172 -0.00024 0.00023 -0.00005 0.00018 2.84190 R5 2.06443 0.00030 0.00096 -0.00020 0.00076 2.06518 R6 2.06911 -0.00058 -0.00165 0.00036 -0.00129 2.06782 R7 2.59364 0.00002 0.00212 0.00003 0.00215 2.59579 R8 2.05764 0.00015 0.00028 -0.00013 0.00015 2.05779 R9 2.06012 -0.00007 -0.00037 0.00006 -0.00032 2.05981 R10 2.06204 0.00001 0.00005 -0.00001 0.00003 2.06208 R11 2.06101 -0.00003 -0.00004 -0.00009 -0.00013 2.06088 R12 2.06009 -0.00002 0.00005 -0.00019 -0.00015 2.05995 R13 2.05731 0.00012 0.00008 0.00002 0.00010 2.05741 R14 2.06121 0.00001 0.00002 0.00001 0.00003 2.06125 R15 2.06033 -0.00003 -0.00011 -0.00007 -0.00018 2.06015 R16 2.06120 0.00000 -0.00012 0.00007 -0.00005 2.06115 R17 1.82839 -0.00077 -0.00128 -0.00012 -0.00139 1.82700 A1 1.91551 -0.00011 -0.00029 0.00041 0.00013 1.91564 A2 1.89930 -0.00011 -0.00085 -0.00010 -0.00094 1.89836 A3 1.89122 0.00004 0.00118 -0.00025 0.00092 1.89215 A4 1.91374 0.00001 -0.00097 0.00039 -0.00052 1.91322 A5 1.92017 0.00019 0.00171 -0.00007 0.00164 1.92181 A6 1.92364 -0.00001 -0.00092 -0.00039 -0.00125 1.92239 A7 1.82942 0.00029 0.00183 0.00145 0.00325 1.83267 A8 1.84531 0.00056 0.00269 0.00157 0.00428 1.84959 A9 1.93304 -0.00187 -0.00345 -0.00053 -0.00395 1.92908 A10 1.92745 -0.00018 -0.00193 -0.00032 -0.00221 1.92524 A11 1.91617 0.00079 0.00313 -0.00193 0.00127 1.91744 A12 2.00351 0.00036 -0.00226 0.00003 -0.00214 2.00137 A13 1.89963 -0.00054 -0.00320 0.00013 -0.00308 1.89655 A14 1.89911 0.00024 0.00054 0.00058 0.00112 1.90023 A15 1.90333 0.00002 -0.00027 0.00002 -0.00024 1.90309 A16 1.91740 0.00014 0.00136 -0.00039 0.00096 1.91836 A17 1.92796 0.00025 0.00212 -0.00008 0.00204 1.93000 A18 1.91602 -0.00012 -0.00060 -0.00025 -0.00083 1.91519 A19 1.89950 -0.00004 -0.00016 -0.00041 -0.00056 1.89894 A20 1.89777 0.00009 0.00010 0.00005 0.00015 1.89792 A21 1.89388 -0.00003 0.00015 -0.00068 -0.00053 1.89335 A22 1.91891 0.00003 0.00064 0.00033 0.00098 1.91989 A23 1.92058 0.00000 -0.00020 0.00029 0.00009 1.92067 A24 1.93257 -0.00005 -0.00054 0.00039 -0.00015 1.93242 A25 1.90764 -0.00004 -0.00044 0.00000 -0.00044 1.90720 A26 1.90164 -0.00029 -0.00105 -0.00048 -0.00153 1.90011 A27 1.90483 0.00001 -0.00003 -0.00020 -0.00023 1.90460 A28 1.91482 0.00015 0.00073 0.00025 0.00097 1.91579 A29 1.92125 0.00003 0.00013 0.00016 0.00029 1.92154 A30 1.91348 0.00013 0.00063 0.00027 0.00090 1.91438 A31 1.94562 -0.00002 0.00081 -0.00171 -0.00090 1.94472 D1 -3.12950 0.00009 -0.00077 -0.00098 -0.00172 -3.13122 D2 1.11645 -0.00008 -0.00061 -0.00196 -0.00258 1.11387 D3 -1.06402 0.00024 0.00233 -0.00270 -0.00036 -1.06438 D4 -1.03528 -0.00003 -0.00256 -0.00031 -0.00285 -1.03813 D5 -3.07252 -0.00020 -0.00239 -0.00129 -0.00371 -3.07622 D6 1.03019 0.00012 0.00055 -0.00203 -0.00149 1.02870 D7 1.05656 -0.00009 -0.00340 -0.00098 -0.00436 1.05220 D8 -0.98067 -0.00026 -0.00323 -0.00196 -0.00522 -0.98589 D9 3.12204 0.00006 -0.00030 -0.00270 -0.00300 3.11904 D10 1.06012 -0.00012 -0.00511 0.00043 -0.00467 1.05544 D11 -3.13394 -0.00012 -0.00505 0.00038 -0.00467 -3.13861 D12 -1.04431 -0.00011 -0.00559 0.00044 -0.00515 -1.04947 D13 -1.02528 0.00008 -0.00333 0.00006 -0.00329 -1.02857 D14 1.06385 0.00008 -0.00328 0.00001 -0.00328 1.06057 D15 -3.12971 0.00009 -0.00381 0.00006 -0.00376 -3.13348 D16 3.13954 -0.00003 -0.00278 0.00033 -0.00244 3.13710 D17 -1.05452 -0.00003 -0.00273 0.00028 -0.00244 -1.05695 D18 1.03511 -0.00002 -0.00326 0.00034 -0.00292 1.03219 D19 1.10954 0.00002 0.00207 -0.00592 -0.00385 1.10569 D20 -3.08356 0.00009 0.00281 -0.00573 -0.00292 -3.08648 D21 -0.98028 0.00006 0.00231 -0.00563 -0.00333 -0.98360 D22 -3.07833 -0.00018 0.00067 -0.00524 -0.00457 -3.08291 D23 -0.98825 -0.00011 0.00142 -0.00505 -0.00364 -0.99189 D24 1.11504 -0.00014 0.00091 -0.00496 -0.00405 1.11099 D25 -0.96206 0.00005 0.00165 -0.00533 -0.00367 -0.96574 D26 1.12802 0.00012 0.00240 -0.00514 -0.00273 1.12528 D27 -3.05188 0.00009 0.00189 -0.00504 -0.00315 -3.05503 D28 1.09027 0.00005 0.00082 -0.00272 -0.00191 1.08837 D29 -3.10068 0.00003 0.00081 -0.00271 -0.00190 -3.10258 D30 -1.01174 0.00003 0.00094 -0.00279 -0.00186 -1.01359 D31 -1.00394 0.00005 -0.00058 -0.00302 -0.00361 -1.00755 D32 1.08829 0.00004 -0.00059 -0.00301 -0.00361 1.08468 D33 -3.10595 0.00003 -0.00046 -0.00309 -0.00356 -3.10951 D34 -3.11637 -0.00008 -0.00001 -0.00322 -0.00322 -3.11959 D35 -1.02414 -0.00009 -0.00002 -0.00321 -0.00322 -1.02736 D36 1.06480 -0.00010 0.00010 -0.00328 -0.00317 1.06163 D37 1.83305 -0.00026 -0.02063 0.00276 -0.01791 1.81514 D38 -2.43816 -0.00053 -0.01866 0.00307 -0.01550 -2.45366 D39 -0.25486 0.00015 -0.02010 0.00109 -0.01905 -0.27391 Item Value Threshold Converged? Maximum Force 0.002612 0.000015 NO RMS Force 0.000410 0.000010 NO Maximum Displacement 0.032931 0.000060 NO RMS Displacement 0.006477 0.000040 NO Predicted change in Energy=-2.649354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.354883 0.040640 0.367350 2 6 0 -0.888065 0.870748 -0.053698 3 1 0 -0.644218 1.262671 -1.044280 4 1 0 -0.963640 1.687990 0.670025 5 6 0 0.125202 -0.566196 1.725249 6 1 0 -0.744082 -1.219896 1.672308 7 1 0 1.006349 -1.142348 2.007625 8 1 0 -0.039698 0.233431 2.449219 9 6 0 0.573207 -1.054936 -0.646799 10 1 0 0.797426 -0.600415 -1.612448 11 1 0 1.411154 -1.671554 -0.321382 12 1 0 -0.337344 -1.647794 -0.715806 13 6 0 1.547126 0.956470 0.405182 14 1 0 1.383988 1.729000 1.157748 15 1 0 2.431783 0.373159 0.661365 16 1 0 1.679137 1.412013 -0.577016 17 8 0 -2.000076 0.067973 -0.130190 18 1 0 -2.581580 0.196644 0.631396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552831 0.000000 3 H 2.117608 1.092848 0.000000 4 H 2.131638 1.094244 1.794929 0.000000 5 C 1.504956 2.501234 3.406913 2.716694 0.000000 6 H 2.121224 2.714889 3.681435 3.083598 1.088936 7 H 2.124704 3.448248 4.221684 3.698763 1.090004 8 H 2.127684 2.718546 3.691790 2.476881 1.091204 9 C 1.508791 2.489045 2.647908 3.408749 2.462964 10 H 2.127533 2.726702 2.423271 3.680738 3.404891 11 H 2.126421 3.438222 3.654698 4.231911 2.657855 12 H 2.122077 2.661716 2.944974 3.666091 2.709714 13 C 1.503868 2.479531 2.645126 2.628537 2.466365 14 H 2.129400 2.714115 3.029853 2.398106 2.678530 15 H 2.123800 3.432244 3.627980 3.641120 2.708238 16 H 2.127472 2.675323 2.374578 2.935225 3.410051 17 O 2.407099 1.373633 2.025145 2.083026 2.891649 18 H 2.952435 1.947245 2.774468 2.200758 3.017467 6 7 8 9 10 6 H 0.000000 7 H 1.783945 0.000000 8 H 1.792180 1.783813 0.000000 9 C 2.672213 2.690952 3.408940 0.000000 10 H 3.680982 3.666370 4.230037 1.090569 0.000000 11 H 2.970495 2.422437 3.661990 1.090078 1.786296 12 H 2.460004 3.078646 3.693911 1.088736 1.785686 13 C 3.404675 2.695422 2.686797 2.470008 2.656459 14 H 3.672797 3.018202 2.435468 3.415268 3.666635 15 H 3.694042 2.478112 3.053549 2.684223 2.964657 16 H 4.225919 3.695642 3.674444 2.704401 2.428868 17 O 2.546591 3.882489 3.244042 2.854750 3.235715 18 H 2.542928 4.069415 3.125220 3.626695 4.133742 11 12 13 14 15 11 H 0.000000 12 H 1.792591 0.000000 13 C 2.730000 3.404414 0.000000 14 H 3.708413 4.227992 1.090766 0.000000 15 H 2.487635 3.694443 1.090183 1.783977 0.000000 16 H 3.105728 3.667134 1.090715 1.788015 1.783054 17 O 3.833928 2.459975 3.695767 3.983677 4.512324 18 H 4.509975 3.202108 4.204132 4.283794 5.016559 16 17 18 16 H 0.000000 17 O 3.942424 0.000000 18 H 4.592504 0.966807 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 7 0 -0.400055 0.009394 -0.002761 2 6 0 0.905102 -0.549944 0.625720 3 1 0 0.829161 -1.634719 0.517029 4 1 0 0.873584 -0.271107 1.683372 5 6 0 -0.400062 1.512196 0.077730 6 1 0 0.457888 1.890832 -0.475748 7 1 0 -1.322554 1.888982 -0.364027 8 1 0 -0.343698 1.812564 1.125265 9 6 0 -0.466191 -0.420561 -1.447481 10 1 0 -0.525973 -1.508738 -1.487960 11 1 0 -1.353510 0.018819 -1.903419 12 1 0 0.435857 -0.077360 -1.951334 13 6 0 -1.570900 -0.549204 0.757969 14 1 0 -1.521232 -0.211710 1.794019 15 1 0 -2.492727 -0.192750 0.297887 16 1 0 -1.537007 -1.638609 0.716658 17 8 0 2.004459 -0.088405 -0.056381 18 1 0 2.457233 0.610348 0.435001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523840 2.6802421 2.6738363 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8991951537 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998255 0.059001 0.001924 0.001677 Ang= 6.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394706685 A.U. after 11 cycles NFock= 11 Conv=0.27D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000050034 0.000155896 0.000385038 2 6 0.000055758 -0.000003899 -0.000029853 3 1 0.000037609 -0.000015846 -0.000015002 4 1 -0.000002414 -0.000069853 -0.000017646 5 6 0.000021799 0.000130305 -0.000270697 6 1 0.000023893 -0.000049344 -0.000007007 7 1 -0.000009149 -0.000029102 0.000022999 8 1 0.000023747 -0.000000780 0.000025937 9 6 0.000018718 -0.000155801 -0.000127608 10 1 -0.000031817 0.000021496 0.000017679 11 1 -0.000004371 0.000021076 0.000039223 12 1 -0.000012193 0.000011398 -0.000007612 13 6 0.000009751 -0.000032078 -0.000054229 14 1 -0.000004581 0.000008088 0.000002742 15 1 -0.000002820 -0.000002326 0.000009906 16 1 -0.000010199 0.000004000 0.000012180 17 8 -0.000075310 0.000042673 0.000059791 18 1 0.000011612 -0.000035901 -0.000045840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385038 RMS 0.000080140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236429 RMS 0.000037524 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.31D-05 DEPred=-2.65D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 1.2047D+00 1.2048D-01 Trust test= 1.25D+00 RLast= 4.02D-02 DXMaxT set to 7.16D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 1 1 0 0 Eigenvalues --- 0.00203 0.00239 0.00291 0.00305 0.00595 Eigenvalues --- 0.04352 0.04791 0.05069 0.05794 0.05808 Eigenvalues --- 0.05845 0.05853 0.05879 0.05892 0.06377 Eigenvalues --- 0.06609 0.09111 0.13740 0.14526 0.14772 Eigenvalues --- 0.15400 0.15822 0.16000 0.16001 0.16002 Eigenvalues --- 0.16023 0.16045 0.16189 0.16425 0.16734 Eigenvalues --- 0.19410 0.28624 0.30449 0.31784 0.33490 Eigenvalues --- 0.34259 0.34455 0.34754 0.34759 0.34765 Eigenvalues --- 0.34809 0.34835 0.34853 0.34860 0.35188 Eigenvalues --- 0.35640 0.49201 0.53819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.68446555D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91401 0.18274 -0.05503 -0.17416 0.13243 Iteration 1 RMS(Cart)= 0.00052950 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93442 -0.00005 0.00023 -0.00025 -0.00002 2.93441 R2 2.84395 -0.00024 -0.00028 -0.00052 -0.00081 2.84315 R3 2.85120 0.00012 0.00001 0.00041 0.00042 2.85163 R4 2.84190 -0.00002 -0.00011 -0.00001 -0.00012 2.84178 R5 2.06518 0.00002 0.00003 0.00000 0.00004 2.06522 R6 2.06782 -0.00006 -0.00017 -0.00002 -0.00019 2.06763 R7 2.59579 0.00005 -0.00021 0.00019 -0.00001 2.59578 R8 2.05779 0.00001 0.00006 -0.00001 0.00005 2.05784 R9 2.05981 0.00001 -0.00001 0.00005 0.00005 2.05986 R10 2.06208 0.00001 0.00001 0.00003 0.00004 2.06212 R11 2.06088 -0.00001 0.00000 -0.00004 -0.00004 2.06084 R12 2.05995 0.00000 0.00002 -0.00003 -0.00001 2.05994 R13 2.05741 0.00001 0.00002 -0.00001 0.00001 2.05742 R14 2.06125 0.00001 0.00001 0.00002 0.00003 2.06128 R15 2.06015 0.00000 0.00001 -0.00001 0.00001 2.06015 R16 2.06115 -0.00001 -0.00001 -0.00002 -0.00003 2.06112 R17 1.82700 -0.00005 -0.00009 -0.00001 -0.00010 1.82691 A1 1.91564 0.00004 -0.00009 0.00049 0.00039 1.91603 A2 1.89836 -0.00003 -0.00023 -0.00020 -0.00043 1.89794 A3 1.89215 -0.00001 -0.00001 0.00008 0.00007 1.89222 A4 1.91322 -0.00003 -0.00004 -0.00028 -0.00030 1.91292 A5 1.92181 0.00000 0.00028 0.00002 0.00031 1.92212 A6 1.92239 0.00002 0.00005 -0.00011 -0.00004 1.92234 A7 1.83267 -0.00005 -0.00028 -0.00002 -0.00030 1.83236 A8 1.84959 -0.00003 -0.00014 -0.00012 -0.00026 1.84934 A9 1.92908 0.00007 -0.00007 0.00039 0.00033 1.92941 A10 1.92524 0.00003 0.00016 0.00008 0.00025 1.92549 A11 1.91744 0.00000 0.00023 -0.00012 0.00012 1.91756 A12 2.00137 -0.00002 0.00002 -0.00019 -0.00016 2.00121 A13 1.89655 0.00000 -0.00018 0.00021 0.00003 1.89658 A14 1.90023 0.00003 0.00012 0.00004 0.00016 1.90039 A15 1.90309 0.00003 0.00008 0.00021 0.00029 1.90337 A16 1.91836 -0.00004 -0.00009 -0.00042 -0.00051 1.91785 A17 1.93000 0.00001 0.00017 0.00012 0.00029 1.93028 A18 1.91519 -0.00003 -0.00009 -0.00015 -0.00024 1.91495 A19 1.89894 -0.00003 0.00003 -0.00024 -0.00021 1.89873 A20 1.89792 -0.00005 0.00004 -0.00029 -0.00025 1.89767 A21 1.89335 0.00000 0.00009 -0.00012 -0.00003 1.89332 A22 1.91989 0.00005 0.00003 0.00031 0.00035 1.92023 A23 1.92067 0.00001 -0.00011 0.00006 -0.00005 1.92062 A24 1.93242 0.00003 -0.00008 0.00026 0.00018 1.93259 A25 1.90720 0.00000 -0.00001 -0.00003 -0.00004 1.90716 A26 1.90011 0.00000 -0.00001 0.00000 0.00000 1.90011 A27 1.90460 0.00000 0.00003 -0.00003 0.00001 1.90461 A28 1.91579 0.00000 0.00000 -0.00001 -0.00001 1.91578 A29 1.92154 0.00000 -0.00002 -0.00005 -0.00007 1.92147 A30 1.91438 0.00001 0.00000 0.00012 0.00012 1.91450 A31 1.94472 0.00006 0.00019 0.00020 0.00039 1.94511 D1 -3.13122 0.00001 0.00018 -0.00051 -0.00032 -3.13154 D2 1.11387 0.00001 0.00019 -0.00054 -0.00035 1.11352 D3 -1.06438 0.00002 0.00027 -0.00046 -0.00018 -1.06457 D4 -1.03813 -0.00002 -0.00005 -0.00068 -0.00072 -1.03885 D5 -3.07622 -0.00001 -0.00004 -0.00071 -0.00075 -3.07697 D6 1.02870 -0.00001 0.00005 -0.00063 -0.00058 1.02813 D7 1.05220 -0.00002 -0.00010 -0.00087 -0.00098 1.05122 D8 -0.98589 -0.00001 -0.00010 -0.00090 -0.00100 -0.98690 D9 3.11904 -0.00001 -0.00001 -0.00082 -0.00084 3.11820 D10 1.05544 0.00000 0.00024 0.00009 0.00033 1.05577 D11 -3.13861 -0.00003 0.00009 -0.00027 -0.00018 -3.13879 D12 -1.04947 -0.00003 0.00010 -0.00031 -0.00021 -1.04967 D13 -1.02857 0.00003 0.00059 0.00021 0.00080 -1.02777 D14 1.06057 0.00000 0.00044 -0.00015 0.00029 1.06086 D15 -3.13348 0.00000 0.00045 -0.00019 0.00026 -3.13321 D16 3.13710 0.00003 0.00035 0.00051 0.00086 3.13795 D17 -1.05695 0.00000 0.00020 0.00015 0.00035 -1.05660 D18 1.03219 0.00000 0.00021 0.00011 0.00032 1.03251 D19 1.10569 -0.00002 0.00081 -0.00126 -0.00044 1.10525 D20 -3.08648 -0.00001 0.00090 -0.00119 -0.00029 -3.08677 D21 -0.98360 -0.00001 0.00087 -0.00112 -0.00024 -0.98385 D22 -3.08291 0.00000 0.00055 -0.00095 -0.00040 -3.08331 D23 -0.99189 0.00001 0.00063 -0.00089 -0.00026 -0.99214 D24 1.11099 0.00001 0.00061 -0.00081 -0.00021 1.11078 D25 -0.96574 0.00000 0.00092 -0.00117 -0.00025 -0.96598 D26 1.12528 0.00001 0.00100 -0.00110 -0.00010 1.12518 D27 -3.05503 0.00001 0.00098 -0.00103 -0.00005 -3.05508 D28 1.08837 0.00003 0.00001 0.00032 0.00034 1.08870 D29 -3.10258 0.00002 0.00001 0.00029 0.00030 -3.10228 D30 -1.01359 0.00003 0.00002 0.00042 0.00044 -1.01315 D31 -1.00755 -0.00003 -0.00004 -0.00033 -0.00037 -1.00793 D32 1.08468 -0.00003 -0.00004 -0.00037 -0.00041 1.08427 D33 -3.10951 -0.00002 -0.00003 -0.00024 -0.00027 -3.10978 D34 -3.11959 -0.00001 -0.00023 0.00006 -0.00016 -3.11975 D35 -1.02736 -0.00001 -0.00023 0.00003 -0.00020 -1.02756 D36 1.06163 0.00000 -0.00022 0.00016 -0.00006 1.06158 D37 1.81514 0.00000 -0.00173 -0.00054 -0.00227 1.81287 D38 -2.45366 -0.00002 -0.00198 -0.00041 -0.00237 -2.45603 D39 -0.27391 0.00000 -0.00152 -0.00053 -0.00207 -0.27598 Item Value Threshold Converged? Maximum Force 0.000236 0.000015 NO RMS Force 0.000038 0.000010 NO Maximum Displacement 0.002521 0.000060 NO RMS Displacement 0.000530 0.000040 NO Predicted change in Energy=-3.797814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.354851 0.040920 0.367713 2 6 0 -0.887980 0.870948 -0.053802 3 1 0 -0.643347 1.263024 -1.044152 4 1 0 -0.963858 1.687801 0.670178 5 6 0 0.125291 -0.566014 1.725116 6 1 0 -0.743654 -1.220190 1.671962 7 1 0 1.006425 -1.142214 2.007530 8 1 0 -0.039665 0.233271 2.449482 9 6 0 0.572815 -1.054941 -0.646540 10 1 0 0.796602 -0.600335 -1.612225 11 1 0 1.410840 -1.671430 -0.321093 12 1 0 -0.337837 -1.647693 -0.715224 13 6 0 1.547214 0.956508 0.405137 14 1 0 1.384290 1.729239 1.157564 15 1 0 2.431801 0.373101 0.661356 16 1 0 1.679090 1.411871 -0.577144 17 8 0 -2.000110 0.068424 -0.131067 18 1 0 -2.581216 0.195310 0.631058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552821 0.000000 3 H 2.117381 1.092869 0.000000 4 H 2.131360 1.094144 1.795018 0.000000 5 C 1.504529 2.501225 3.406615 2.716398 0.000000 6 H 2.120891 2.715134 3.681533 3.083581 1.088962 7 H 2.124466 3.448287 4.221337 3.698582 1.090028 8 H 2.127535 2.718952 3.691924 2.477037 1.091225 9 C 1.509016 2.488837 2.647661 3.408481 2.462535 10 H 2.127559 2.726018 2.422451 3.680238 3.404362 11 H 2.126430 3.437980 3.654247 4.231576 2.657357 12 H 2.122259 2.661520 2.945132 3.665618 2.709202 13 C 1.503806 2.479539 2.644418 2.628787 2.466229 14 H 2.129327 2.714274 3.029228 2.398554 2.678690 15 H 2.123745 3.432237 3.627293 3.641293 2.708046 16 H 2.127409 2.675132 2.373598 2.935494 3.409798 17 O 2.407360 1.373626 2.025240 2.082833 2.892275 18 H 2.951894 1.947451 2.775189 2.201114 3.016911 6 7 8 9 10 6 H 0.000000 7 H 1.783666 0.000000 8 H 1.792397 1.783699 0.000000 9 C 2.671301 2.690674 3.408808 0.000000 10 H 3.680013 3.666100 4.229858 1.090548 0.000000 11 H 2.969466 2.422005 3.661684 1.090073 1.786492 12 H 2.458882 3.078302 3.693548 1.088742 1.785643 13 C 3.404547 2.695320 2.687118 2.470103 2.656488 14 H 3.673130 3.018355 2.436107 3.415398 3.666610 15 H 3.693700 2.477915 3.053701 2.684349 2.964899 16 H 4.225626 3.695453 3.674735 2.704409 2.428817 17 O 2.547572 3.883104 3.244958 2.854401 3.234604 18 H 2.542391 4.068761 3.125314 3.625368 4.132193 11 12 13 14 15 11 H 0.000000 12 H 1.792700 0.000000 13 C 2.729847 3.404481 0.000000 14 H 3.708326 4.228088 1.090781 0.000000 15 H 2.487503 3.694520 1.090186 1.783988 0.000000 16 H 3.105522 3.667151 1.090698 1.787971 1.783115 17 O 3.833769 2.459563 3.695906 3.984099 4.512494 18 H 4.508638 3.200294 4.204093 4.284318 5.016260 16 17 18 16 H 0.000000 17 O 3.942125 0.000000 18 H 4.592382 0.966757 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 7 0 -0.400117 0.009608 -0.002288 2 6 0 0.905073 -0.566015 0.611218 3 1 0 0.828827 -1.647548 0.473979 4 1 0 0.873397 -0.314873 1.675678 5 6 0 -0.400847 1.509347 0.117684 6 1 0 0.456782 1.902883 -0.425860 7 1 0 -1.323378 1.897371 -0.314213 8 1 0 -0.344913 1.782379 1.172718 9 6 0 -0.465302 -0.381827 -1.458193 10 1 0 -0.524163 -1.468582 -1.527435 11 1 0 -1.352770 0.069055 -1.902452 12 1 0 0.436781 -0.024757 -1.952263 13 6 0 -1.570980 -0.569722 0.742621 14 1 0 -1.521928 -0.260036 1.787367 15 1 0 -2.492776 -0.201507 0.291826 16 1 0 -1.536453 -1.657601 0.672269 17 8 0 2.004658 -0.086853 -0.058233 18 1 0 2.456488 0.600080 0.450286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529182 2.6803418 2.6736867 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9056546401 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.013274 0.000148 -0.000158 Ang= -1.52 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707172 A.U. after 9 cycles NFock= 9 Conv=0.19D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000039775 0.000036394 0.000117648 2 6 0.000026314 -0.000005757 0.000025397 3 1 -0.000021739 -0.000015640 0.000000118 4 1 -0.000008915 0.000006678 0.000004494 5 6 0.000014372 0.000050136 -0.000101843 6 1 0.000006012 -0.000010088 0.000014359 7 1 -0.000001904 -0.000012494 0.000016908 8 1 -0.000002672 -0.000006536 0.000016626 9 6 0.000030089 -0.000082610 -0.000065126 10 1 -0.000005548 -0.000000156 0.000001571 11 1 -0.000004381 0.000012761 0.000010269 12 1 -0.000002771 0.000014339 -0.000002186 13 6 0.000005424 -0.000009823 -0.000017121 14 1 -0.000001174 0.000002858 -0.000001462 15 1 -0.000002785 0.000003439 0.000002688 16 1 0.000000181 0.000003146 0.000006534 17 8 0.000009984 0.000001192 -0.000030315 18 1 -0.000000712 0.000012163 0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117648 RMS 0.000029621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080454 RMS 0.000013618 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -4.87D-07 DEPred=-3.80D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.06D-03 DXMaxT set to 7.16D-01 ITU= 0 1 1 1 1 1 1 0 0 -1 1 1 1 0 0 Eigenvalues --- 0.00202 0.00245 0.00304 0.00309 0.00590 Eigenvalues --- 0.04386 0.04759 0.05150 0.05744 0.05797 Eigenvalues --- 0.05842 0.05855 0.05884 0.05890 0.06385 Eigenvalues --- 0.06595 0.09470 0.13693 0.14215 0.14684 Eigenvalues --- 0.15040 0.15537 0.15993 0.16001 0.16006 Eigenvalues --- 0.16024 0.16106 0.16183 0.16515 0.17364 Eigenvalues --- 0.19479 0.25350 0.30271 0.31817 0.33366 Eigenvalues --- 0.34198 0.34711 0.34756 0.34760 0.34766 Eigenvalues --- 0.34804 0.34836 0.34856 0.34951 0.35186 Eigenvalues --- 0.36416 0.49627 0.54061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.67024117D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11990 -0.11231 -0.02310 0.01394 0.00157 Iteration 1 RMS(Cart)= 0.00024041 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93441 -0.00001 0.00009 -0.00021 -0.00012 2.93428 R2 2.84315 -0.00006 -0.00017 -0.00014 -0.00031 2.84284 R3 2.85163 0.00008 0.00008 0.00026 0.00034 2.85197 R4 2.84178 0.00000 -0.00005 0.00004 -0.00001 2.84177 R5 2.06522 -0.00001 0.00000 -0.00002 -0.00001 2.06521 R6 2.06763 0.00001 -0.00004 0.00005 0.00000 2.06763 R7 2.59578 -0.00001 -0.00007 0.00008 0.00001 2.59579 R8 2.05784 0.00000 0.00002 -0.00001 0.00001 2.05785 R9 2.05986 0.00001 0.00001 0.00003 0.00004 2.05989 R10 2.06212 0.00001 0.00001 0.00002 0.00002 2.06214 R11 2.06084 0.00000 -0.00001 0.00000 -0.00001 2.06083 R12 2.05994 -0.00001 0.00000 -0.00003 -0.00003 2.05991 R13 2.05742 0.00000 0.00001 -0.00002 -0.00002 2.05741 R14 2.06128 0.00000 0.00001 0.00000 0.00001 2.06128 R15 2.06015 0.00000 0.00000 -0.00001 -0.00001 2.06014 R16 2.06112 0.00000 0.00000 -0.00002 -0.00002 2.06110 R17 1.82691 0.00000 -0.00003 0.00002 -0.00001 1.82690 A1 1.91603 0.00001 0.00003 0.00007 0.00010 1.91614 A2 1.89794 0.00000 -0.00011 0.00008 -0.00003 1.89791 A3 1.89222 0.00000 -0.00001 0.00001 0.00000 1.89222 A4 1.91292 0.00000 -0.00002 -0.00005 -0.00007 1.91285 A5 1.92212 0.00000 0.00010 -0.00003 0.00007 1.92219 A6 1.92234 0.00000 0.00001 -0.00008 -0.00007 1.92227 A7 1.83236 0.00000 -0.00008 0.00010 0.00002 1.83238 A8 1.84934 0.00000 -0.00005 0.00014 0.00009 1.84942 A9 1.92941 0.00002 -0.00001 -0.00002 -0.00003 1.92939 A10 1.92549 0.00000 0.00008 -0.00001 0.00008 1.92556 A11 1.91756 -0.00003 0.00004 -0.00015 -0.00011 1.91745 A12 2.00121 -0.00001 0.00000 -0.00004 -0.00003 2.00117 A13 1.89658 0.00002 -0.00001 0.00010 0.00009 1.89667 A14 1.90039 0.00002 0.00007 0.00006 0.00013 1.90052 A15 1.90337 0.00002 0.00006 0.00012 0.00018 1.90355 A16 1.91785 -0.00002 -0.00011 -0.00010 -0.00020 1.91765 A17 1.93028 -0.00002 0.00006 -0.00011 -0.00005 1.93023 A18 1.91495 -0.00002 -0.00006 -0.00007 -0.00013 1.91482 A19 1.89873 0.00000 -0.00003 0.00002 -0.00001 1.89871 A20 1.89767 -0.00002 -0.00002 -0.00013 -0.00015 1.89752 A21 1.89332 -0.00001 0.00000 -0.00008 -0.00009 1.89323 A22 1.92023 0.00001 0.00006 0.00007 0.00013 1.92037 A23 1.92062 0.00000 -0.00002 -0.00001 -0.00003 1.92059 A24 1.93259 0.00001 0.00001 0.00012 0.00014 1.93273 A25 1.90716 0.00000 0.00000 -0.00002 -0.00003 1.90713 A26 1.90011 0.00000 -0.00001 0.00002 0.00001 1.90012 A27 1.90461 0.00001 0.00001 0.00004 0.00005 1.90466 A28 1.91578 0.00000 0.00000 -0.00001 -0.00001 1.91577 A29 1.92147 0.00000 -0.00001 -0.00005 -0.00006 1.92142 A30 1.91450 0.00000 0.00002 0.00002 0.00004 1.91454 A31 1.94511 -0.00002 0.00005 -0.00008 -0.00004 1.94508 D1 -3.13154 0.00001 -0.00009 -0.00002 -0.00011 -3.13165 D2 1.11352 0.00000 -0.00012 -0.00012 -0.00024 1.11328 D3 -1.06457 -0.00001 -0.00009 -0.00015 -0.00024 -1.06480 D4 -1.03885 0.00001 -0.00016 0.00002 -0.00014 -1.03900 D5 -3.07697 0.00000 -0.00020 -0.00008 -0.00028 -3.07725 D6 1.02813 -0.00001 -0.00016 -0.00011 -0.00027 1.02785 D7 1.05122 0.00001 -0.00022 -0.00002 -0.00025 1.05097 D8 -0.98690 0.00000 -0.00026 -0.00012 -0.00038 -0.98728 D9 3.11820 -0.00001 -0.00023 -0.00015 -0.00038 3.11782 D10 1.05577 0.00000 0.00001 0.00002 0.00003 1.05580 D11 -3.13879 0.00000 -0.00009 0.00000 -0.00009 -3.13888 D12 -1.04967 0.00000 -0.00009 0.00002 -0.00006 -1.04974 D13 -1.02777 0.00000 0.00014 -0.00009 0.00004 -1.02772 D14 1.06086 0.00000 0.00004 -0.00012 -0.00007 1.06079 D15 -3.13321 0.00000 0.00004 -0.00009 -0.00005 -3.13326 D16 3.13795 0.00000 0.00008 0.00005 0.00013 3.13809 D17 -1.05660 0.00000 -0.00002 0.00003 0.00001 -1.05659 D18 1.03251 0.00000 -0.00002 0.00005 0.00004 1.03255 D19 1.10525 0.00000 -0.00011 0.00050 0.00039 1.10563 D20 -3.08677 0.00000 -0.00007 0.00053 0.00045 -3.08632 D21 -0.98385 0.00000 -0.00007 0.00055 0.00048 -0.98337 D22 -3.08331 0.00000 -0.00015 0.00061 0.00046 -3.08286 D23 -0.99214 0.00000 -0.00011 0.00063 0.00052 -0.99162 D24 1.11078 0.00001 -0.00011 0.00066 0.00055 1.11133 D25 -0.96598 0.00000 -0.00004 0.00049 0.00045 -0.96553 D26 1.12518 0.00000 0.00001 0.00051 0.00052 1.12570 D27 -3.05508 0.00000 0.00001 0.00053 0.00054 -3.05453 D28 1.08870 0.00000 -0.00004 -0.00001 -0.00004 1.08866 D29 -3.10228 0.00000 -0.00005 -0.00002 -0.00007 -3.10236 D30 -1.01315 0.00000 -0.00003 0.00004 0.00001 -1.01314 D31 -1.00793 0.00000 -0.00013 -0.00008 -0.00021 -1.00814 D32 1.08427 -0.00001 -0.00014 -0.00010 -0.00024 1.08404 D33 -3.10978 0.00000 -0.00012 -0.00003 -0.00015 -3.10993 D34 -3.11975 0.00000 -0.00018 0.00005 -0.00012 -3.11988 D35 -1.02756 0.00000 -0.00019 0.00003 -0.00015 -1.02771 D36 1.06158 0.00000 -0.00017 0.00010 -0.00007 1.06151 D37 1.81287 0.00001 0.00000 0.00060 0.00060 1.81347 D38 -2.45603 0.00001 -0.00009 0.00063 0.00054 -2.45548 D39 -0.27598 -0.00001 0.00007 0.00047 0.00053 -0.27545 Item Value Threshold Converged? Maximum Force 0.000080 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000854 0.000060 NO RMS Displacement 0.000240 0.000040 NO Predicted change in Energy=-5.068966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.354828 0.040980 0.367827 2 6 0 -0.887970 0.870950 -0.053667 3 1 0 -0.643321 1.263131 -1.043966 4 1 0 -0.964086 1.687688 0.670417 5 6 0 0.125448 -0.565963 1.725075 6 1 0 -0.743434 -1.220240 1.672052 7 1 0 1.006562 -1.142237 2.007479 8 1 0 -0.039456 0.233159 2.449651 9 6 0 0.572771 -1.055025 -0.646545 10 1 0 0.796910 -0.600424 -1.612144 11 1 0 1.410517 -1.671690 -0.320763 12 1 0 -0.338087 -1.647413 -0.715479 13 6 0 1.547202 0.956553 0.405055 14 1 0 1.384302 1.729389 1.157385 15 1 0 2.431790 0.373187 0.661340 16 1 0 1.679039 1.411834 -0.577258 17 8 0 -2.000007 0.068314 -0.131217 18 1 0 -2.581456 0.195407 0.630606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552757 0.000000 3 H 2.117336 1.092863 0.000000 4 H 2.131371 1.094145 1.795062 0.000000 5 C 1.504366 2.501131 3.406490 2.716308 0.000000 6 H 2.120815 2.715156 3.681563 3.083505 1.088966 7 H 2.124434 3.448260 4.221283 3.698603 1.090048 8 H 2.127531 2.719073 3.691999 2.477150 1.091238 9 C 1.509197 2.488904 2.647767 3.408635 2.462491 10 H 2.127703 2.726281 2.422793 3.680577 3.404274 11 H 2.126470 3.437935 3.654374 4.231619 2.656970 12 H 2.122347 2.661300 2.944884 3.665445 2.709374 13 C 1.503800 2.479479 2.644247 2.628981 2.466149 14 H 2.129306 2.714182 3.028960 2.398709 2.678735 15 H 2.123742 3.432172 3.627172 3.641424 2.707904 16 H 2.127430 2.675114 2.373454 2.935795 3.409701 17 O 2.407289 1.373632 2.025165 2.082816 2.892350 18 H 2.952061 1.947430 2.774994 2.200994 3.017429 6 7 8 9 10 6 H 0.000000 7 H 1.783558 0.000000 8 H 1.792376 1.783643 0.000000 9 C 2.671251 2.690655 3.408911 0.000000 10 H 3.680051 3.665950 4.229959 1.090542 0.000000 11 H 2.968943 2.421613 3.661430 1.090059 1.786559 12 H 2.459083 3.078601 3.693750 1.088733 1.785613 13 C 3.404515 2.695362 2.687221 2.470187 2.656352 14 H 3.673207 3.018540 2.436338 3.415510 3.666517 15 H 3.693588 2.477878 3.053641 2.684456 2.964706 16 H 4.225586 3.695453 3.674871 2.704445 2.428646 17 O 2.547768 3.883157 3.245276 2.854232 3.234671 18 H 2.543028 4.069268 3.126038 3.625444 4.132388 11 12 13 14 15 11 H 0.000000 12 H 1.792766 0.000000 13 C 2.730047 3.404490 0.000000 14 H 3.708496 4.228125 1.090785 0.000000 15 H 2.487779 3.694682 1.090181 1.783977 0.000000 16 H 3.105803 3.667001 1.090688 1.787931 1.783128 17 O 3.833434 2.459077 3.695842 3.984120 4.512418 18 H 4.508548 3.200099 4.204288 4.284604 5.016491 16 17 18 16 H 0.000000 17 O 3.942001 0.000000 18 H 4.592433 0.966752 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 7 0 -0.400092 0.009667 -0.002171 2 6 0 0.905053 -0.567739 0.609592 3 1 0 0.828870 -1.648851 0.469087 4 1 0 0.873493 -0.319744 1.674795 5 6 0 -0.401087 1.508867 0.122391 6 1 0 0.456472 1.904310 -0.419884 7 1 0 -1.323590 1.898205 -0.308434 8 1 0 -0.345341 1.778860 1.178231 9 6 0 -0.465098 -0.377255 -1.459477 10 1 0 -0.524239 -1.463768 -1.532105 11 1 0 -1.352343 0.075367 -1.902374 12 1 0 0.437248 -0.018941 -1.952145 13 6 0 -1.570952 -0.572231 0.740727 14 1 0 -1.522010 -0.265944 1.786482 15 1 0 -2.492749 -0.202636 0.291078 16 1 0 -1.536301 -1.659865 0.666895 17 8 0 2.004611 -0.086619 -0.058510 18 1 0 2.456744 0.598443 0.452248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529144 2.6803749 2.6737581 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9070407960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001565 0.000031 -0.000039 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707258 A.U. after 7 cycles NFock= 7 Conv=0.76D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004196 0.000005171 0.000011621 2 6 0.000009938 -0.000006246 0.000005071 3 1 -0.000008892 -0.000002487 0.000001710 4 1 -0.000000781 0.000007371 0.000001820 5 6 0.000006051 0.000003173 -0.000014387 6 1 -0.000002304 -0.000000785 0.000007511 7 1 -0.000001234 0.000000030 0.000004388 8 1 -0.000004921 -0.000000791 0.000001755 9 6 0.000009472 -0.000021443 -0.000017646 10 1 0.000000919 0.000003014 0.000002976 11 1 -0.000000581 0.000004901 0.000000758 12 1 -0.000001011 0.000003549 0.000004378 13 6 0.000003569 0.000000220 0.000000241 14 1 0.000000040 0.000000852 0.000000810 15 1 0.000000209 0.000001181 0.000000788 16 1 -0.000000115 -0.000000022 -0.000000244 17 8 -0.000002841 -0.000002277 -0.000017204 18 1 -0.000003321 0.000004590 0.000005654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021443 RMS 0.000006355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015142 RMS 0.000003880 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -8.56D-08 DEPred=-5.07D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 2.10D-03 DXMaxT set to 7.16D-01 ITU= 0 0 1 1 1 1 1 1 0 0 -1 1 1 1 0 0 Eigenvalues --- 0.00204 0.00255 0.00302 0.00309 0.00594 Eigenvalues --- 0.04415 0.04756 0.05159 0.05786 0.05824 Eigenvalues --- 0.05833 0.05854 0.05880 0.05985 0.06352 Eigenvalues --- 0.06583 0.09454 0.13006 0.13817 0.14607 Eigenvalues --- 0.14942 0.15516 0.15992 0.16003 0.16008 Eigenvalues --- 0.16030 0.16134 0.16287 0.16451 0.17167 Eigenvalues --- 0.19550 0.25000 0.30318 0.31822 0.32790 Eigenvalues --- 0.34088 0.34656 0.34738 0.34758 0.34764 Eigenvalues --- 0.34771 0.34837 0.34860 0.34926 0.35188 Eigenvalues --- 0.35513 0.49725 0.54011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.90510675D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14421 -0.14943 0.00066 0.00760 -0.00304 Iteration 1 RMS(Cart)= 0.00009798 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93428 0.00001 0.00001 -0.00002 -0.00001 2.93427 R2 2.84284 0.00000 -0.00003 -0.00001 -0.00003 2.84281 R3 2.85197 0.00002 0.00003 0.00004 0.00007 2.85204 R4 2.84177 0.00000 0.00001 0.00001 0.00001 2.84179 R5 2.06521 0.00000 0.00000 -0.00001 -0.00001 2.06520 R6 2.06763 0.00001 0.00001 0.00001 0.00002 2.06765 R7 2.59579 0.00000 0.00001 0.00000 0.00001 2.59580 R8 2.05785 0.00000 0.00000 0.00001 0.00001 2.05786 R9 2.05989 0.00000 0.00001 0.00000 0.00000 2.05990 R10 2.06214 0.00000 0.00000 0.00000 0.00001 2.06215 R11 2.06083 0.00000 0.00000 0.00000 0.00000 2.06082 R12 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 R13 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R14 2.06128 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R16 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R17 1.82690 0.00001 0.00001 0.00001 0.00001 1.82691 A1 1.91614 0.00000 0.00001 -0.00002 0.00000 1.91613 A2 1.89791 0.00000 0.00001 -0.00001 0.00000 1.89791 A3 1.89222 0.00000 0.00000 -0.00001 -0.00001 1.89220 A4 1.91285 0.00000 -0.00001 0.00003 0.00002 1.91287 A5 1.92219 0.00000 -0.00001 0.00001 0.00000 1.92219 A6 1.92227 0.00000 -0.00001 -0.00001 -0.00002 1.92226 A7 1.83238 0.00000 0.00000 0.00003 0.00003 1.83241 A8 1.84942 0.00000 0.00000 0.00001 0.00001 1.84943 A9 1.92939 0.00001 0.00001 0.00003 0.00005 1.92943 A10 1.92556 0.00000 0.00001 -0.00001 -0.00001 1.92556 A11 1.91745 -0.00001 -0.00002 -0.00006 -0.00008 1.91737 A12 2.00117 0.00000 0.00000 0.00001 0.00001 2.00118 A13 1.89667 0.00001 0.00002 0.00004 0.00006 1.89673 A14 1.90052 0.00000 0.00001 0.00004 0.00005 1.90057 A15 1.90355 0.00000 0.00002 -0.00001 0.00001 1.90356 A16 1.91765 0.00000 -0.00002 0.00000 -0.00003 1.91762 A17 1.93023 -0.00001 -0.00002 -0.00005 -0.00007 1.93016 A18 1.91482 0.00000 -0.00001 -0.00001 -0.00002 1.91479 A19 1.89871 0.00000 0.00000 -0.00004 -0.00004 1.89868 A20 1.89752 0.00000 -0.00002 0.00000 -0.00002 1.89750 A21 1.89323 -0.00001 -0.00001 -0.00004 -0.00005 1.89318 A22 1.92037 0.00000 0.00001 0.00001 0.00003 1.92039 A23 1.92059 0.00001 0.00000 0.00003 0.00003 1.92062 A24 1.93273 0.00000 0.00002 0.00003 0.00005 1.93278 A25 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A26 1.90012 0.00000 0.00001 0.00000 0.00000 1.90012 A27 1.90466 0.00000 0.00001 -0.00001 0.00000 1.90465 A28 1.91577 0.00000 -0.00001 0.00000 0.00000 1.91576 A29 1.92142 0.00000 -0.00001 0.00000 0.00000 1.92142 A30 1.91454 0.00000 0.00000 0.00000 0.00001 1.91455 A31 1.94508 -0.00001 0.00000 -0.00003 -0.00004 1.94504 D1 -3.13165 0.00000 0.00000 0.00005 0.00005 -3.13160 D2 1.11328 0.00000 -0.00002 0.00005 0.00004 1.11332 D3 -1.06480 0.00000 -0.00002 0.00001 -0.00001 -1.06481 D4 -1.03900 0.00000 0.00000 0.00007 0.00007 -1.03892 D5 -3.07725 0.00000 -0.00001 0.00007 0.00006 -3.07719 D6 1.02785 0.00000 -0.00002 0.00004 0.00002 1.02787 D7 1.05097 0.00000 0.00000 0.00005 0.00005 1.05102 D8 -0.98728 0.00000 -0.00001 0.00005 0.00004 -0.98724 D9 3.11782 0.00000 -0.00002 0.00002 0.00000 3.11782 D10 1.05580 0.00000 0.00001 0.00019 0.00020 1.05600 D11 -3.13888 0.00000 0.00000 0.00023 0.00024 -3.13864 D12 -1.04974 0.00000 0.00001 0.00023 0.00024 -1.04950 D13 -1.02772 0.00000 -0.00001 0.00019 0.00018 -1.02754 D14 1.06079 0.00000 -0.00001 0.00023 0.00022 1.06100 D15 -3.13326 0.00000 -0.00001 0.00023 0.00022 -3.13304 D16 3.13809 0.00000 0.00002 0.00017 0.00019 3.13827 D17 -1.05659 0.00000 0.00001 0.00021 0.00022 -1.05637 D18 1.03255 0.00000 0.00001 0.00021 0.00023 1.03277 D19 1.10563 0.00000 0.00008 -0.00023 -0.00015 1.10549 D20 -3.08632 0.00000 0.00008 -0.00023 -0.00015 -3.08647 D21 -0.98337 0.00000 0.00008 -0.00022 -0.00014 -0.98350 D22 -3.08286 0.00000 0.00010 -0.00023 -0.00014 -3.08299 D23 -0.99162 0.00000 0.00010 -0.00024 -0.00014 -0.99176 D24 1.11133 0.00000 0.00010 -0.00022 -0.00012 1.11120 D25 -0.96553 0.00000 0.00007 -0.00020 -0.00013 -0.96566 D26 1.12570 0.00000 0.00008 -0.00021 -0.00013 1.12557 D27 -3.05453 0.00000 0.00008 -0.00019 -0.00011 -3.05465 D28 1.08866 0.00000 0.00001 0.00004 0.00005 1.08871 D29 -3.10236 0.00000 0.00001 0.00004 0.00005 -3.10230 D30 -1.01314 0.00000 0.00002 0.00004 0.00006 -1.01308 D31 -1.00814 0.00000 0.00000 0.00006 0.00006 -1.00807 D32 1.08404 0.00000 0.00000 0.00006 0.00006 1.08410 D33 -3.10993 0.00000 0.00001 0.00006 0.00007 -3.10987 D34 -3.11988 0.00000 0.00002 0.00002 0.00004 -3.11984 D35 -1.02771 0.00000 0.00002 0.00002 0.00004 -1.02766 D36 1.06151 0.00000 0.00003 0.00002 0.00005 1.06156 D37 1.81347 0.00000 0.00013 -0.00019 -0.00005 1.81342 D38 -2.45548 0.00001 0.00013 -0.00017 -0.00004 -2.45552 D39 -0.27545 0.00000 0.00012 -0.00023 -0.00011 -0.27555 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000456 0.000060 NO RMS Displacement 0.000098 0.000040 NO Predicted change in Energy=-4.148787D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.354829 0.040959 0.367833 2 6 0 -0.887946 0.870954 -0.053661 3 1 0 -0.643339 1.263103 -1.043975 4 1 0 -0.964032 1.687726 0.670402 5 6 0 0.125436 -0.565970 1.725065 6 1 0 -0.743334 -1.220406 1.672057 7 1 0 1.006610 -1.142081 2.007621 8 1 0 -0.039697 0.233142 2.449604 9 6 0 0.572782 -1.055058 -0.646583 10 1 0 0.796789 -0.600403 -1.612185 11 1 0 1.410610 -1.671630 -0.320859 12 1 0 -0.338061 -1.647483 -0.715401 13 6 0 1.547216 0.956528 0.405061 14 1 0 1.384348 1.729333 1.157431 15 1 0 2.431810 0.373148 0.661291 16 1 0 1.679017 1.411852 -0.577236 17 8 0 -2.000039 0.068388 -0.131238 18 1 0 -2.581448 0.195497 0.630621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552751 0.000000 3 H 2.117351 1.092856 0.000000 4 H 2.131381 1.094154 1.795059 0.000000 5 C 1.504349 2.501112 3.406480 2.716321 0.000000 6 H 2.120850 2.715290 3.681663 3.083707 1.088970 7 H 2.124455 3.448266 4.221312 3.698566 1.090050 8 H 2.127524 2.718946 3.691923 2.477048 1.091240 9 C 1.509237 2.488936 2.647780 3.408681 2.462527 10 H 2.127709 2.726210 2.422703 3.680520 3.404282 11 H 2.126483 3.437948 3.654348 4.231642 2.657059 12 H 2.122340 2.661353 2.944939 3.665503 2.709313 13 C 1.503808 2.479468 2.644281 2.628959 2.466145 14 H 2.129315 2.714200 3.029038 2.398712 2.678710 15 H 2.123751 3.432163 3.627188 3.641420 2.707937 16 H 2.127434 2.675070 2.373458 2.935713 3.409690 17 O 2.407327 1.373638 2.025109 2.082833 2.892389 18 H 2.952060 1.947417 2.774945 2.200992 3.017426 6 7 8 9 10 6 H 0.000000 7 H 1.783547 0.000000 8 H 1.792341 1.783633 0.000000 9 C 2.671252 2.690832 3.408953 0.000000 10 H 3.680030 3.666120 4.229969 1.090540 0.000000 11 H 2.968971 2.421871 3.661559 1.090052 1.786568 12 H 2.458983 3.078705 3.693647 1.088732 1.785632 13 C 3.404546 2.695294 2.687329 2.470213 2.656398 14 H 3.673259 3.018365 2.436433 3.415544 3.666561 15 H 3.693589 2.477845 3.053852 2.684454 2.964758 16 H 4.225622 3.695429 3.674928 2.704480 2.428706 17 O 2.547974 3.883284 3.245124 2.854315 3.234615 18 H 2.543233 4.069325 3.125798 3.625507 4.132326 11 12 13 14 15 11 H 0.000000 12 H 1.792790 0.000000 13 C 2.729987 3.404493 0.000000 14 H 3.708447 4.228130 1.090787 0.000000 15 H 2.487687 3.694647 1.090180 1.783975 0.000000 16 H 3.105742 3.667045 1.090688 1.787930 1.783130 17 O 3.833555 2.459193 3.695866 3.984154 4.512457 18 H 4.508659 3.200178 4.204273 4.284591 5.016498 16 17 18 16 H 0.000000 17 O 3.941987 0.000000 18 H 4.592385 0.966759 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 7 0 -0.400095 0.009676 -0.002189 2 6 0 0.905058 -0.566584 0.610621 3 1 0 0.828932 -1.647948 0.472095 4 1 0 0.873505 -0.316650 1.675380 5 6 0 -0.401097 1.509087 0.119593 6 1 0 0.456320 1.903608 -0.423587 7 1 0 -1.323705 1.897652 -0.311711 8 1 0 -0.345088 1.781048 1.174915 9 6 0 -0.465149 -0.379987 -1.458803 10 1 0 -0.524142 -1.466642 -1.529356 11 1 0 -1.352488 0.071688 -1.902461 12 1 0 0.437139 -0.022458 -1.952147 13 6 0 -1.570932 -0.570861 0.741824 14 1 0 -1.521999 -0.262587 1.786998 15 1 0 -2.492749 -0.202160 0.291484 16 1 0 -1.536232 -1.658631 0.670060 17 8 0 2.004645 -0.086736 -0.058361 18 1 0 2.456738 0.599301 0.451137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528472 2.6803173 2.6737273 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9054067738 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000930 -0.000012 -0.000005 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707241 A.U. after 7 cycles NFock= 7 Conv=0.30D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001066 -0.000000179 -0.000001107 2 6 0.000001457 -0.000001399 -0.000001488 3 1 0.000000033 0.000000704 -0.000000072 4 1 -0.000000324 0.000001453 -0.000000453 5 6 0.000000726 -0.000001871 0.000001075 6 1 -0.000000931 0.000001370 0.000000483 7 1 -0.000000068 0.000000986 -0.000000636 8 1 -0.000001023 0.000000769 -0.000000169 9 6 -0.000000233 -0.000002056 -0.000001745 10 1 0.000001484 0.000000450 0.000001393 11 1 0.000000810 0.000000180 0.000001249 12 1 0.000001401 0.000000307 0.000000310 13 6 0.000000783 0.000000848 0.000001605 14 1 -0.000000409 0.000000024 0.000000390 15 1 0.000000061 0.000000372 0.000000819 16 1 0.000000013 -0.000000498 -0.000000385 17 8 -0.000001405 -0.000001533 -0.000001506 18 1 -0.000001309 0.000000075 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002717 RMS 0.000000678 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= 1.68D-08 DEPred=-4.15D-09 R=-4.04D+00 Trust test=-4.04D+00 RLast= 8.28D-04 DXMaxT set to 3.58D-01 ITU= -1 0 0 1 1 1 1 1 1 0 0 -1 1 1 1 0 0 Eigenvalues --- 0.00205 0.00286 0.00305 0.00317 0.00595 Eigenvalues --- 0.04427 0.04768 0.05092 0.05786 0.05794 Eigenvalues --- 0.05832 0.05848 0.05892 0.05929 0.06364 Eigenvalues --- 0.06692 0.09213 0.12625 0.13782 0.14550 Eigenvalues --- 0.14860 0.15486 0.15978 0.16007 0.16013 Eigenvalues --- 0.16035 0.16090 0.16279 0.16343 0.17447 Eigenvalues --- 0.19485 0.24441 0.30549 0.31823 0.32330 Eigenvalues --- 0.34052 0.34421 0.34731 0.34757 0.34764 Eigenvalues --- 0.34784 0.34838 0.34850 0.34931 0.35173 Eigenvalues --- 0.35433 0.49646 0.53756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.05598400D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92146 0.10626 -0.04071 0.01244 0.00055 Iteration 1 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93427 0.00000 0.00000 -0.00001 0.00000 2.93427 R2 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R3 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 R4 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06766 R7 2.59580 0.00000 0.00000 0.00001 0.00001 2.59581 R8 2.05786 0.00000 0.00000 0.00000 0.00000 2.05785 R9 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R10 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R11 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R12 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R13 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R16 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91613 0.00000 0.00000 0.00001 0.00000 1.91614 A2 1.89791 0.00000 0.00000 0.00000 0.00001 1.89792 A3 1.89220 0.00000 0.00000 0.00000 0.00000 1.89221 A4 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A5 1.92219 0.00000 0.00000 -0.00001 -0.00001 1.92218 A6 1.92226 0.00000 0.00000 -0.00001 -0.00001 1.92225 A7 1.83241 0.00000 0.00000 0.00001 0.00001 1.83242 A8 1.84943 0.00000 0.00000 0.00000 0.00000 1.84943 A9 1.92943 0.00000 -0.00001 0.00001 0.00000 1.92944 A10 1.92556 0.00000 0.00000 -0.00001 -0.00001 1.92555 A11 1.91737 0.00000 0.00000 0.00000 0.00000 1.91738 A12 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A13 1.89673 0.00000 0.00000 0.00001 0.00001 1.89674 A14 1.90057 0.00000 0.00000 -0.00001 -0.00001 1.90056 A15 1.90356 0.00000 0.00000 -0.00001 -0.00001 1.90356 A16 1.91762 0.00000 0.00000 0.00001 0.00001 1.91763 A17 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93015 A18 1.91479 0.00000 0.00000 0.00000 0.00000 1.91480 A19 1.89868 0.00000 0.00001 -0.00002 -0.00001 1.89867 A20 1.89750 0.00000 0.00000 -0.00001 -0.00001 1.89749 A21 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A22 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A23 1.92062 0.00000 0.00000 0.00001 0.00001 1.92063 A24 1.93278 0.00000 0.00000 0.00001 0.00000 1.93279 A25 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A26 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A27 1.90465 0.00000 0.00000 -0.00001 -0.00001 1.90465 A28 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A29 1.92142 0.00000 0.00000 0.00001 0.00001 1.92142 A30 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A31 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 D1 -3.13160 0.00000 0.00000 0.00001 0.00001 -3.13159 D2 1.11332 0.00000 0.00000 0.00002 0.00002 1.11334 D3 -1.06481 0.00000 0.00000 0.00002 0.00002 -1.06479 D4 -1.03892 0.00000 0.00000 0.00002 0.00002 -1.03890 D5 -3.07719 0.00000 0.00000 0.00003 0.00003 -3.07716 D6 1.02787 0.00000 0.00000 0.00003 0.00003 1.02790 D7 1.05102 0.00000 0.00000 0.00001 0.00002 1.05104 D8 -0.98724 0.00000 0.00000 0.00002 0.00003 -0.98721 D9 3.11782 0.00000 0.00000 0.00002 0.00003 3.11784 D10 1.05600 0.00000 -0.00002 -0.00005 -0.00007 1.05594 D11 -3.13864 0.00000 -0.00002 -0.00004 -0.00005 -3.13869 D12 -1.04950 0.00000 -0.00002 -0.00004 -0.00006 -1.04955 D13 -1.02754 0.00000 -0.00002 -0.00006 -0.00008 -1.02762 D14 1.06100 0.00000 -0.00002 -0.00005 -0.00007 1.06094 D15 -3.13304 0.00000 -0.00002 -0.00005 -0.00007 -3.13311 D16 3.13827 0.00000 -0.00002 -0.00005 -0.00007 3.13820 D17 -1.05637 0.00000 -0.00002 -0.00004 -0.00006 -1.05643 D18 1.03277 0.00000 -0.00002 -0.00004 -0.00006 1.03271 D19 1.10549 0.00000 0.00003 0.00004 0.00007 1.10555 D20 -3.08647 0.00000 0.00003 0.00003 0.00006 -3.08641 D21 -0.98350 0.00000 0.00003 0.00003 0.00006 -0.98344 D22 -3.08299 0.00000 0.00003 0.00005 0.00008 -3.08291 D23 -0.99176 0.00000 0.00003 0.00004 0.00007 -0.99169 D24 1.11120 0.00000 0.00003 0.00004 0.00007 1.11128 D25 -0.96566 0.00000 0.00003 0.00004 0.00006 -0.96559 D26 1.12557 0.00000 0.00003 0.00003 0.00005 1.12563 D27 -3.05465 0.00000 0.00003 0.00003 0.00006 -3.05459 D28 1.08871 0.00000 -0.00001 0.00000 -0.00001 1.08870 D29 -3.10230 0.00000 -0.00001 0.00000 -0.00001 -3.10232 D30 -1.01308 0.00000 -0.00001 -0.00001 -0.00002 -1.01310 D31 -1.00807 0.00000 0.00000 -0.00001 -0.00001 -1.00809 D32 1.08410 0.00000 0.00000 -0.00001 -0.00001 1.08409 D33 -3.10987 0.00000 0.00000 -0.00001 -0.00002 -3.10988 D34 -3.11984 0.00000 0.00000 0.00000 -0.00001 -3.11984 D35 -1.02766 0.00000 0.00000 0.00000 -0.00001 -1.02767 D36 1.06156 0.00000 0.00000 -0.00001 -0.00001 1.06155 D37 1.81342 0.00000 0.00006 -0.00002 0.00004 1.81346 D38 -2.45552 0.00000 0.00006 -0.00001 0.00005 -2.45547 D39 -0.27555 0.00000 0.00006 -0.00003 0.00003 -0.27552 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000157 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-2.781087D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.354823 0.040955 0.367828 2 6 0 -0.887956 0.870940 -0.053662 3 1 0 -0.643365 1.263083 -1.043983 4 1 0 -0.964034 1.687727 0.670388 5 6 0 0.125443 -0.565975 1.725064 6 1 0 -0.743362 -1.220364 1.672085 7 1 0 1.006605 -1.142122 2.007583 8 1 0 -0.039631 0.233145 2.449609 9 6 0 0.572797 -1.055059 -0.646589 10 1 0 0.796872 -0.600390 -1.612167 11 1 0 1.410594 -1.671653 -0.320826 12 1 0 -0.338057 -1.647458 -0.715462 13 6 0 1.547207 0.956531 0.405062 14 1 0 1.384329 1.729340 1.157426 15 1 0 2.431801 0.373158 0.661304 16 1 0 1.679011 1.411845 -0.577240 17 8 0 -2.000056 0.068374 -0.131212 18 1 0 -2.581471 0.195524 0.630638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552750 0.000000 3 H 2.117354 1.092856 0.000000 4 H 2.131382 1.094156 1.795054 0.000000 5 C 1.504350 2.501114 3.406485 2.716335 0.000000 6 H 2.120854 2.715266 3.681649 3.083682 1.088970 7 H 2.124450 3.448262 4.221311 3.698588 1.090050 8 H 2.127520 2.718971 3.691944 2.477087 1.091241 9 C 1.509239 2.488943 2.647783 3.408689 2.462533 10 H 2.127701 2.726242 2.422736 3.680534 3.404279 11 H 2.126481 3.437949 3.654365 4.231643 2.657029 12 H 2.122342 2.661334 2.944892 3.665500 2.709355 13 C 1.503810 2.479470 2.644298 2.628950 2.466139 14 H 2.129317 2.714197 3.029049 2.398697 2.678708 15 H 2.123753 3.432165 3.627206 3.641411 2.707922 16 H 2.127432 2.675076 2.373481 2.935707 3.409684 17 O 2.407332 1.373642 2.025114 2.082837 2.892388 18 H 2.952081 1.947420 2.774939 2.200989 3.017455 6 7 8 9 10 6 H 0.000000 7 H 1.783554 0.000000 8 H 1.792336 1.783635 0.000000 9 C 2.671301 2.690799 3.408956 0.000000 10 H 3.680082 3.666068 4.229958 1.090539 0.000000 11 H 2.968987 2.421797 3.661519 1.090052 1.786567 12 H 2.459078 3.078710 3.693697 1.088731 1.785636 13 C 3.404545 2.695305 2.687288 2.470210 2.656354 14 H 3.673241 3.018400 2.436391 3.415543 3.666524 15 H 3.693596 2.477847 3.053788 2.684452 2.964702 16 H 4.225622 3.695428 3.674899 2.704466 2.428648 17 O 2.547942 3.883266 3.245158 2.854345 3.234699 18 H 2.543226 4.069344 3.125863 3.625558 4.132415 11 12 13 14 15 11 H 0.000000 12 H 1.792792 0.000000 13 C 2.730005 3.404490 0.000000 14 H 3.708460 4.228131 1.090787 0.000000 15 H 2.487709 3.694657 1.090180 1.783975 0.000000 16 H 3.105761 3.667015 1.090688 1.787934 1.783131 17 O 3.833560 2.459200 3.695874 3.984151 4.512464 18 H 4.508682 3.200230 4.204283 4.284584 5.016512 16 17 18 16 H 0.000000 17 O 3.942003 0.000000 18 H 4.592397 0.966761 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 7 0 -0.400091 0.009674 -0.002194 2 6 0 0.905066 -0.566283 0.610889 3 1 0 0.828945 -1.647717 0.472899 4 1 0 0.873518 -0.315833 1.675528 5 6 0 -0.401091 1.509147 0.118835 6 1 0 0.456357 1.903396 -0.424494 7 1 0 -1.323680 1.897491 -0.312705 8 1 0 -0.345128 1.781631 1.174025 9 6 0 -0.465181 -0.380727 -1.458611 10 1 0 -0.524256 -1.467414 -1.528598 11 1 0 -1.352495 0.070783 -1.902487 12 1 0 0.437127 -0.023513 -1.952143 13 6 0 -1.570925 -0.570476 0.742130 14 1 0 -1.521968 -0.261682 1.787150 15 1 0 -2.492744 -0.201985 0.291624 16 1 0 -1.536239 -1.658283 0.670901 17 8 0 2.004653 -0.086758 -0.058331 18 1 0 2.456766 0.599504 0.450850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528487 2.6803014 2.6737180 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9050892803 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 -0.000005 0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707237 A.U. after 6 cycles NFock= 6 Conv=0.46D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000234 -0.000000376 0.000000504 2 6 -0.000000582 -0.000000100 -0.000000833 3 1 0.000000645 -0.000000150 -0.000000500 4 1 -0.000000288 -0.000000012 -0.000000818 5 6 -0.000000308 -0.000000091 0.000000864 6 1 -0.000000284 0.000000274 -0.000000434 7 1 -0.000000457 0.000000573 0.000000242 8 1 -0.000000825 0.000000325 -0.000000112 9 6 0.000000075 0.000000183 -0.000000559 10 1 0.000000838 -0.000000369 0.000000364 11 1 0.000000525 -0.000000100 0.000000599 12 1 0.000000757 -0.000000449 0.000000513 13 6 0.000000041 0.000000651 0.000000229 14 1 -0.000000406 0.000000124 0.000000172 15 1 -0.000000070 0.000000286 0.000000727 16 1 0.000000282 -0.000000045 0.000000356 17 8 0.000000337 -0.000000336 -0.000000332 18 1 -0.000000045 -0.000000387 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000983 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000163 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= 4.72D-09 DEPred=-2.78D-10 R=-1.70D+01 Trust test=-1.70D+01 RLast= 2.98D-04 DXMaxT set to 1.79D-01 ITU= -1 -1 0 0 1 1 1 1 1 1 0 0 -1 1 1 1 0 0 Eigenvalues --- 0.00206 0.00299 0.00308 0.00373 0.00568 Eigenvalues --- 0.04445 0.04800 0.05082 0.05692 0.05802 Eigenvalues --- 0.05836 0.05870 0.05912 0.05942 0.06359 Eigenvalues --- 0.06585 0.09294 0.12973 0.13847 0.14435 Eigenvalues --- 0.14877 0.15394 0.15954 0.16004 0.16013 Eigenvalues --- 0.16061 0.16260 0.16320 0.16370 0.17431 Eigenvalues --- 0.19426 0.24567 0.30561 0.31718 0.32175 Eigenvalues --- 0.34105 0.34369 0.34732 0.34756 0.34768 Eigenvalues --- 0.34788 0.34838 0.34851 0.34949 0.35162 Eigenvalues --- 0.35400 0.49726 0.53738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.37900798D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.89915 0.11161 -0.01952 0.00881 -0.00005 Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R2 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R3 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R4 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R7 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R8 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R9 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R10 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R11 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R12 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R13 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R16 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A2 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A3 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A4 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A5 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A6 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A7 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A8 1.84943 0.00000 0.00000 0.00000 0.00000 1.84944 A9 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A10 1.92555 0.00000 0.00000 0.00000 0.00000 1.92554 A11 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A12 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A13 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A14 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A15 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A16 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A17 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A18 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A21 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A22 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A23 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A24 1.93279 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A26 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A27 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A28 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A29 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A30 1.91455 0.00000 0.00000 0.00000 0.00000 1.91454 A31 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 D1 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D2 1.11334 0.00000 0.00000 0.00001 0.00001 1.11334 D3 -1.06479 0.00000 0.00000 0.00001 0.00001 -1.06479 D4 -1.03890 0.00000 0.00000 0.00001 0.00000 -1.03890 D5 -3.07716 0.00000 0.00000 0.00001 0.00001 -3.07715 D6 1.02790 0.00000 0.00000 0.00001 0.00001 1.02791 D7 1.05104 0.00000 0.00000 0.00000 0.00000 1.05105 D8 -0.98721 0.00000 0.00000 0.00001 0.00001 -0.98721 D9 3.11784 0.00000 0.00000 0.00001 0.00001 3.11785 D10 1.05594 0.00000 0.00001 -0.00001 0.00000 1.05594 D11 -3.13869 0.00000 0.00001 -0.00001 0.00000 -3.13869 D12 -1.04955 0.00000 0.00001 0.00000 0.00000 -1.04955 D13 -1.02762 0.00000 0.00001 -0.00001 0.00000 -1.02761 D14 1.06094 0.00000 0.00001 -0.00001 0.00000 1.06094 D15 -3.13311 0.00000 0.00001 0.00000 0.00001 -3.13310 D16 3.13820 0.00000 0.00001 0.00000 0.00000 3.13821 D17 -1.05643 0.00000 0.00001 0.00000 0.00000 -1.05642 D18 1.03271 0.00000 0.00001 0.00000 0.00001 1.03272 D19 1.10555 0.00000 -0.00001 -0.00001 -0.00002 1.10553 D20 -3.08641 0.00000 -0.00001 -0.00001 -0.00002 -3.08644 D21 -0.98344 0.00000 -0.00001 -0.00002 -0.00003 -0.98347 D22 -3.08291 0.00000 -0.00001 -0.00001 -0.00002 -3.08294 D23 -0.99169 0.00000 -0.00001 -0.00001 -0.00002 -0.99172 D24 1.11128 0.00000 -0.00001 -0.00001 -0.00003 1.11125 D25 -0.96559 0.00000 -0.00001 -0.00001 -0.00002 -0.96562 D26 1.12563 0.00000 -0.00001 -0.00001 -0.00003 1.12560 D27 -3.05459 0.00000 -0.00001 -0.00002 -0.00003 -3.05462 D28 1.08870 0.00000 0.00000 0.00000 0.00000 1.08870 D29 -3.10232 0.00000 0.00000 0.00000 0.00000 -3.10231 D30 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01310 D31 -1.00809 0.00000 0.00000 0.00000 0.00000 -1.00808 D32 1.08409 0.00000 0.00000 0.00000 0.00000 1.08409 D33 -3.10988 0.00000 0.00000 0.00000 0.00000 -3.10988 D34 -3.11984 0.00000 0.00000 0.00000 0.00000 -3.11984 D35 -1.02767 0.00000 0.00000 0.00000 0.00000 -1.02767 D36 1.06155 0.00000 0.00000 0.00000 0.00000 1.06154 D37 1.81346 0.00000 -0.00001 0.00001 0.00000 1.81346 D38 -2.45547 0.00000 -0.00001 0.00001 0.00000 -2.45547 D39 -0.27552 0.00000 -0.00001 0.00001 0.00000 -0.27552 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000043 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-1.776948D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5092 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3736 -DE/DX = 0.0 ! ! R8 R(5,6) 1.089 -DE/DX = 0.0 ! ! R9 R(5,7) 1.09 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0912 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0887 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0908 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0907 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7866 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.7427 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.4154 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.5995 -DE/DX = 0.0 ! ! A5 A(5,1,13) 110.1328 -DE/DX = 0.0 ! ! A6 A(9,1,13) 110.1369 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.99 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.9647 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.5487 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3257 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.8576 -DE/DX = 0.0 ! ! A12 A(4,2,17) 114.6591 -DE/DX = 0.0 ! ! A13 A(1,5,6) 108.6751 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.8941 -DE/DX = 0.0 ! ! A15 A(1,5,8) 109.0657 -DE/DX = 0.0 ! ! A16 A(6,5,7) 109.8722 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.5897 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.7099 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.7855 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.7183 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.4713 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.0303 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0442 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.7404 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.2708 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.8688 -DE/DX = 0.0 ! ! A27 A(1,13,16) 109.1282 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.7651 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.0893 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.6954 -DE/DX = 0.0 ! ! A31 A(2,17,18) 111.4423 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.4271 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 63.7895 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -61.0081 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.5247 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -176.3081 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 58.8943 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 60.2203 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -56.5631 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) 178.6393 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 60.5007 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -179.8339 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -60.135 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) -58.8782 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) 60.7872 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) -179.5139 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) 179.8059 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) -60.5288 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 59.1701 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 63.3435 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -176.8384 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -56.3471 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) -176.6379 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -56.8198 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) 63.6714 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -55.3244 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 64.4937 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -175.0151 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 62.3779 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) -177.7496 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -58.0463 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) -57.7591 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) 62.1135 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) -178.1832 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -178.7538 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) -58.8812 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 60.8221 -DE/DX = 0.0 ! ! D37 D(1,2,17,18) 103.9033 -DE/DX = 0.0 ! ! D38 D(3,2,17,18) -140.6882 -DE/DX = 0.0 ! ! D39 D(4,2,17,18) -15.7861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.354823 0.040955 0.367828 2 6 0 -0.887956 0.870940 -0.053662 3 1 0 -0.643365 1.263083 -1.043983 4 1 0 -0.964034 1.687727 0.670388 5 6 0 0.125443 -0.565975 1.725064 6 1 0 -0.743362 -1.220364 1.672085 7 1 0 1.006605 -1.142122 2.007583 8 1 0 -0.039631 0.233145 2.449609 9 6 0 0.572797 -1.055059 -0.646589 10 1 0 0.796872 -0.600390 -1.612167 11 1 0 1.410594 -1.671653 -0.320826 12 1 0 -0.338057 -1.647458 -0.715462 13 6 0 1.547207 0.956531 0.405062 14 1 0 1.384329 1.729340 1.157426 15 1 0 2.431801 0.373158 0.661304 16 1 0 1.679011 1.411845 -0.577240 17 8 0 -2.000056 0.068374 -0.131212 18 1 0 -2.581471 0.195524 0.630638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552750 0.000000 3 H 2.117354 1.092856 0.000000 4 H 2.131382 1.094156 1.795054 0.000000 5 C 1.504350 2.501114 3.406485 2.716335 0.000000 6 H 2.120854 2.715266 3.681649 3.083682 1.088970 7 H 2.124450 3.448262 4.221311 3.698588 1.090050 8 H 2.127520 2.718971 3.691944 2.477087 1.091241 9 C 1.509239 2.488943 2.647783 3.408689 2.462533 10 H 2.127701 2.726242 2.422736 3.680534 3.404279 11 H 2.126481 3.437949 3.654365 4.231643 2.657029 12 H 2.122342 2.661334 2.944892 3.665500 2.709355 13 C 1.503810 2.479470 2.644298 2.628950 2.466139 14 H 2.129317 2.714197 3.029049 2.398697 2.678708 15 H 2.123753 3.432165 3.627206 3.641411 2.707922 16 H 2.127432 2.675076 2.373481 2.935707 3.409684 17 O 2.407332 1.373642 2.025114 2.082837 2.892388 18 H 2.952081 1.947420 2.774939 2.200989 3.017455 6 7 8 9 10 6 H 0.000000 7 H 1.783554 0.000000 8 H 1.792336 1.783635 0.000000 9 C 2.671301 2.690799 3.408956 0.000000 10 H 3.680082 3.666068 4.229958 1.090539 0.000000 11 H 2.968987 2.421797 3.661519 1.090052 1.786567 12 H 2.459078 3.078710 3.693697 1.088731 1.785636 13 C 3.404545 2.695305 2.687288 2.470210 2.656354 14 H 3.673241 3.018400 2.436391 3.415543 3.666524 15 H 3.693596 2.477847 3.053788 2.684452 2.964702 16 H 4.225622 3.695428 3.674899 2.704466 2.428648 17 O 2.547942 3.883266 3.245158 2.854345 3.234699 18 H 2.543226 4.069344 3.125863 3.625558 4.132415 11 12 13 14 15 11 H 0.000000 12 H 1.792792 0.000000 13 C 2.730005 3.404490 0.000000 14 H 3.708460 4.228131 1.090787 0.000000 15 H 2.487709 3.694657 1.090180 1.783975 0.000000 16 H 3.105761 3.667015 1.090688 1.787934 1.783131 17 O 3.833560 2.459200 3.695874 3.984151 4.512464 18 H 4.508682 3.200230 4.204283 4.284584 5.016512 16 17 18 16 H 0.000000 17 O 3.942003 0.000000 18 H 4.592397 0.966761 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 7 0 -0.400091 0.009674 -0.002194 2 6 0 0.905066 -0.566283 0.610889 3 1 0 0.828945 -1.647717 0.472899 4 1 0 0.873518 -0.315833 1.675528 5 6 0 -0.401091 1.509147 0.118835 6 1 0 0.456357 1.903396 -0.424494 7 1 0 -1.323680 1.897491 -0.312705 8 1 0 -0.345128 1.781631 1.174025 9 6 0 -0.465181 -0.380727 -1.458611 10 1 0 -0.524256 -1.467414 -1.528598 11 1 0 -1.352495 0.070783 -1.902487 12 1 0 0.437127 -0.023513 -1.952143 13 6 0 -1.570925 -0.570476 0.742130 14 1 0 -1.521968 -0.261682 1.787150 15 1 0 -2.492744 -0.201985 0.291624 16 1 0 -1.536239 -1.658283 0.670901 17 8 0 2.004653 -0.086758 -0.058331 18 1 0 2.456766 0.599504 0.450850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528487 2.6803014 2.6737180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06079 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03966 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962884 0.165878 -0.048969 -0.039510 0.225055 -0.032504 2 C 0.165878 4.733963 0.402651 0.386352 -0.033159 -0.003738 3 H -0.048969 0.402651 0.530543 -0.033450 0.004593 0.000225 4 H -0.039510 0.386352 -0.033450 0.556291 -0.005391 0.000187 5 C 0.225055 -0.033159 0.004593 -0.005391 4.942799 0.386633 6 H -0.032504 -0.003738 0.000225 0.000187 0.386633 0.498280 7 H -0.028515 0.003679 -0.000144 -0.000040 0.392160 -0.021882 8 H -0.030479 -0.002092 -0.000034 0.003612 0.387539 -0.023882 9 C 0.234241 -0.039804 -0.004801 0.004341 -0.046607 -0.002799 10 H -0.030275 -0.002217 0.003717 -0.000023 0.003874 0.000042 11 H -0.029292 0.003543 -0.000042 -0.000158 -0.003240 -0.000539 12 H -0.028623 -0.005796 -0.000241 0.000336 -0.003006 0.003211 13 C 0.232368 -0.035587 -0.000503 0.000324 -0.042114 0.004100 14 H -0.029723 -0.003344 -0.000398 0.003941 -0.003090 0.000036 15 H -0.027542 0.002799 -0.000247 -0.000068 -0.003453 -0.000054 16 H -0.029921 -0.002557 0.004629 -0.000733 0.004072 -0.000187 17 O -0.062571 0.274764 -0.037692 -0.025108 -0.000086 0.010584 18 H 0.000484 -0.025486 0.005453 -0.011227 0.001972 0.000198 7 8 9 10 11 12 1 N -0.028515 -0.030479 0.234241 -0.030275 -0.029292 -0.028623 2 C 0.003679 -0.002092 -0.039804 -0.002217 0.003543 -0.005796 3 H -0.000144 -0.000034 -0.004801 0.003717 -0.000042 -0.000241 4 H -0.000040 0.003612 0.004341 -0.000023 -0.000158 0.000336 5 C 0.392160 0.387539 -0.046607 0.003874 -0.003240 -0.003006 6 H -0.021882 -0.023882 -0.002799 0.000042 -0.000539 0.003211 7 H 0.493681 -0.023187 -0.003365 0.000018 0.003395 -0.000307 8 H -0.023187 0.514768 0.003936 -0.000202 0.000049 0.000014 9 C -0.003365 0.003936 4.938282 0.389072 0.391115 0.389122 10 H 0.000018 -0.000202 0.389072 0.506171 -0.024009 -0.021558 11 H 0.003395 0.000049 0.391115 -0.024009 0.505070 -0.022300 12 H -0.000307 0.000014 0.389122 -0.021558 -0.022300 0.474006 13 C -0.002642 -0.003162 -0.043568 -0.002715 -0.003290 0.003707 14 H -0.000388 0.003267 0.003939 0.000042 -0.000009 -0.000182 15 H 0.002948 -0.000342 -0.002435 -0.000520 0.003097 0.000007 16 H 0.000011 0.000004 -0.003422 0.003256 -0.000320 0.000017 17 O 0.000204 -0.000482 -0.004475 -0.000240 0.000073 0.011015 18 H -0.000018 -0.000044 0.000025 0.000003 -0.000005 -0.000288 13 14 15 16 17 18 1 N 0.232368 -0.029723 -0.027542 -0.029921 -0.062571 0.000484 2 C -0.035587 -0.003344 0.002799 -0.002557 0.274764 -0.025486 3 H -0.000503 -0.000398 -0.000247 0.004629 -0.037692 0.005453 4 H 0.000324 0.003941 -0.000068 -0.000733 -0.025108 -0.011227 5 C -0.042114 -0.003090 -0.003453 0.004072 -0.000086 0.001972 6 H 0.004100 0.000036 -0.000054 -0.000187 0.010584 0.000198 7 H -0.002642 -0.000388 0.002948 0.000011 0.000204 -0.000018 8 H -0.003162 0.003267 -0.000342 0.000004 -0.000482 -0.000044 9 C -0.043568 0.003939 -0.002435 -0.003422 -0.004475 0.000025 10 H -0.002715 0.000042 -0.000520 0.003256 -0.000240 0.000003 11 H -0.003290 -0.000009 0.003097 -0.000320 0.000073 -0.000005 12 H 0.003707 -0.000182 0.000007 0.000017 0.011015 -0.000288 13 C 4.920458 0.389137 0.391297 0.389734 0.002112 -0.000083 14 H 0.389137 0.506252 -0.023206 -0.023641 0.000026 -0.000013 15 H 0.391297 -0.023206 0.496933 -0.023139 -0.000081 0.000003 16 H 0.389734 -0.023641 -0.023139 0.501421 0.000045 0.000004 17 O 0.002112 0.000026 -0.000081 0.000045 8.022592 0.297590 18 H -0.000083 -0.000013 0.000003 0.000004 0.297590 0.377019 Mulliken charges: 1 1 N -0.402986 2 C 0.180153 3 H 0.174711 4 H 0.160323 5 C -0.208549 6 H 0.182088 7 H 0.184393 8 H 0.170717 9 C -0.202795 10 H 0.175562 11 H 0.176863 12 H 0.200867 13 C -0.199573 14 H 0.177351 15 H 0.184004 16 H 0.180728 17 O -0.488271 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402986 2 C 0.515188 5 C 0.328649 9 C 0.350497 13 C 0.342511 17 O -0.133858 Electronic spatial extent (au): = 608.4846 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7880 Z= 1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= 2.8296 XZ= 3.0422 YZ= 0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8311 XY= 2.8296 XZ= 3.0422 YZ= 0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8218 YYY= 1.2217 ZZZ= -0.5297 XYY= 1.6878 XXY= 7.7561 XXZ= 7.8368 XZZ= 0.7810 YZZ= -0.3528 YYZ= 0.6178 XYZ= 1.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2895 YYYY= -175.1764 ZZZZ= -176.0184 XXXY= 22.9161 XXXZ= 16.2127 YYYX= 1.3377 YYYZ= 0.9417 ZZZX= 1.9345 ZZZY= 3.3395 XXYY= -82.0811 XXZZ= -82.6880 YYZZ= -62.6007 XXYZ= -1.0195 YYXZ= 1.2741 ZZXY= 1.5991 N-N= 2.849050892803D+02 E-N=-1.231896284632D+03 KE= 2.866401982684D+02 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 06-Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultr afine scf=conver=9\\[n(ch3)3ch2oh]+ optimisation\\1,1\N,0.3548232757,0 .0409547415,0.3678282044\C,-0.8879560305,0.8709404616,-0.0536624481\H, -0.643365254,1.2630830826,-1.0439825523\H,-0.9640341867,1.6877274412,0 .6703881222\C,0.1254433141,-0.565974569,1.7250642596\H,-0.7433619727,- 1.2203643626,1.6720854801\H,1.0066047165,-1.1421218204,2.0075833091\H, -0.0396313803,0.2331449758,2.4496089996\C,0.5727969799,-1.055059335,-0 .646588746\H,0.796872407,-0.6003901895,-1.6121672923\H,1.410594341,-1. 6716531494,-0.3208257745\H,-0.3380570566,-1.6474579077,-0.7154616647\C ,1.5472067627,0.956530817,0.40506207\H,1.3843287678,1.7293404119,1.157 4261052\H,2.4318014746,0.3731575333,0.6613041491\H,1.6790111792,1.4118 445519,-0.5772402101\O,-2.0000556381,0.0683740504,-0.1312124528\H,-2.5 814705695,0.1955239863,0.6306377514\\Version=ES64L-G09RevD.01\State=1- A\HF=-289.3947072\RMSD=4.635e-10\RMSF=4.613e-07\Dipole=0.4909582,0.305 8924,0.6094264\Quadrupole=1.7955511,-0.7192619,-1.0762893,-1.0016821,- 2.6041306,-0.1298878\PG=C01 [X(C4H12N1O1)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 43 minutes 25.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 15:57:33 2014.