Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102403/Gau-24028.inp" -scrdir="/home/scan-user-1/run/102403/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24029. 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 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8298773.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ul trafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- CH2OH ligand Optimisation ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.2909 -0.11271 -0.01689 C -2.7993 -0.12378 -0.00398 H -3.13833 -0.56137 0.93509 H -3.1529 0.90135 -0.10098 H -3.1539 -0.72262 -0.84365 C -0.76204 -1.51989 -0.00362 H -1.11269 -2.04214 -0.89469 H 0.32836 -1.49478 0.01138 H -1.13119 -2.02684 0.88821 C -0.78045 0.64349 1.17951 H 0.31039 0.65682 1.15424 H -1.17551 1.65776 1.14647 H -1.12147 0.14235 2.08552 C -0.80638 0.58045 -1.32214 H 0.28501 0.49905 -1.31631 H -1.22867 -0.01861 -2.13283 O -1.28572 1.86507 -1.38737 H -0.59183 2.5113 -1.19808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 estimate D2E/DX2 ! ! R2 R(1,6) 1.5033 estimate D2E/DX2 ! ! R3 R(1,10) 1.5046 estimate D2E/DX2 ! ! R4 R(1,14) 1.5553 estimate D2E/DX2 ! ! R5 R(2,3) 1.0901 estimate D2E/DX2 ! ! R6 R(2,4) 1.0887 estimate D2E/DX2 ! ! R7 R(2,5) 1.0906 estimate D2E/DX2 ! ! R8 R(6,7) 1.0907 estimate D2E/DX2 ! ! R9 R(6,8) 1.0908 estimate D2E/DX2 ! ! R10 R(6,9) 1.0902 estimate D2E/DX2 ! ! R11 R(10,11) 1.0912 estimate D2E/DX2 ! ! R12 R(10,12) 1.089 estimate D2E/DX2 ! ! R13 R(10,13) 1.0901 estimate D2E/DX2 ! ! R14 R(14,15) 1.0944 estimate D2E/DX2 ! ! R15 R(14,16) 1.0929 estimate D2E/DX2 ! ! R16 R(14,17) 1.3727 estimate D2E/DX2 ! ! R17 R(17,18) 0.9669 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.1709 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.6408 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.7816 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.1258 estimate D2E/DX2 ! ! A5 A(6,1,14) 108.36 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.7339 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.7421 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.4867 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.818 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.7155 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.9812 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.049 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.1399 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.2834 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8658 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0975 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.6806 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.7506 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.079 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.7182 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.887 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.522 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.7301 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.8714 estimate D2E/DX2 ! ! A25 A(1,14,15) 105.8455 estimate D2E/DX2 ! ! A26 A(1,14,16) 104.9438 estimate D2E/DX2 ! ! A27 A(1,14,17) 110.376 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.3955 estimate D2E/DX2 ! ! A29 A(15,14,17) 114.7136 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0472 estimate D2E/DX2 ! ! A31 A(14,17,18) 111.4422 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.3524 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -175.1635 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -55.4394 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -57.0009 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 63.4833 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -176.7926 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -177.0036 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -56.5195 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 63.2046 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.9172 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -178.6338 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -58.7732 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -178.0191 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -57.5701 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 62.2905 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -57.9847 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 62.4643 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -177.6752 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -179.2794 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -58.692 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.9935 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.3403 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9276 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.3869 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -59.8597 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.7277 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -179.5868 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -176.0844 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -59.2959 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.2333 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -56.3083 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.4802 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.0094 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 63.9706 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -179.2409 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -60.7116 estimate D2E/DX2 ! ! D37 D(1,14,17,18) 105.2736 estimate D2E/DX2 ! ! D38 D(15,14,17,18) -14.1708 estimate D2E/DX2 ! ! D39 D(16,14,17,18) -139.363 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 -1.290896 -0.112706 -0.016890 2 6 0 -2.799301 -0.123776 -0.003980 3 1 0 -3.138330 -0.561373 0.935094 4 1 0 -3.152895 0.901351 -0.100982 5 1 0 -3.153900 -0.722616 -0.843649 6 6 0 -0.762040 -1.519887 -0.003620 7 1 0 -1.112688 -2.042135 -0.894688 8 1 0 0.328355 -1.494784 0.011383 9 1 0 -1.131195 -2.026838 0.888209 10 6 0 -0.780452 0.643490 1.179507 11 1 0 0.310386 0.656820 1.154240 12 1 0 -1.175507 1.657761 1.146469 13 1 0 -1.121472 0.142345 2.085516 14 6 0 -0.806382 0.580446 -1.322138 15 1 0 0.285007 0.499046 -1.316310 16 1 0 -1.228668 -0.018609 -2.132832 17 8 0 -1.285722 1.865073 -1.387367 18 1 0 -0.591827 2.511302 -1.198079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508501 0.000000 3 H 2.126167 1.090088 0.000000 4 H 2.121891 1.088726 1.792548 0.000000 5 H 2.127511 1.090593 1.786104 1.785728 0.000000 6 C 1.503337 2.469728 2.728862 3.404124 2.657496 7 H 2.127201 2.705203 3.105476 3.668313 2.431107 8 H 2.129064 3.414986 3.707075 4.227670 3.667891 9 H 2.123349 2.683323 2.485634 3.693245 2.965074 10 C 1.504577 2.462740 2.659139 2.708252 3.404800 11 H 2.127867 3.408952 3.664104 3.691841 4.230329 12 H 2.121620 2.670976 2.970170 2.457306 3.679783 13 H 2.124586 2.692940 2.426192 3.079536 3.668641 14 C 1.555277 2.491023 3.440469 2.664644 2.727226 15 H 2.132183 3.409263 4.232321 3.668520 3.679939 16 H 2.118947 2.647633 3.654254 2.945741 2.421598 17 O 2.406209 2.856607 3.835834 2.463713 3.237569 18 H 2.961304 3.639018 4.525090 3.217862 4.141022 6 7 8 9 10 6 C 0.000000 7 H 1.090733 0.000000 8 H 1.090787 1.788061 0.000000 9 H 1.090245 1.783059 1.783870 0.000000 10 C 2.465832 3.409582 2.676973 2.708972 0.000000 11 H 2.688641 3.675269 2.436359 3.057932 1.091212 12 H 3.404571 4.226050 3.672678 3.693905 1.088993 13 H 2.693825 3.695084 3.014004 2.477699 1.090089 14 C 2.480293 2.674784 2.715232 3.433521 2.502574 15 H 2.625938 2.930685 2.395831 3.639454 2.717567 16 H 2.646719 2.375102 3.033327 3.628936 3.407472 17 O 3.694178 3.941947 3.981254 4.510997 2.887283 18 H 4.207872 4.593161 4.284654 5.023767 3.029392 11 12 13 14 15 11 H 0.000000 12 H 1.791597 0.000000 13 H 1.783866 1.783596 0.000000 14 C 2.717619 2.718618 3.450119 0.000000 15 H 2.475713 3.088851 3.698356 1.094436 0.000000 16 H 3.691847 3.683322 4.222778 1.092894 1.796075 17 O 3.235306 2.544691 3.880166 1.372694 2.082851 18 H 3.128338 2.562444 4.083439 1.946697 2.198179 16 17 18 16 H 0.000000 17 O 2.026630 0.000000 18 H 2.771241 0.966919 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5514783 2.6803805 2.6740579 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8867619088 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 off. 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 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394697516 A.U. after 13 cycles NFock= 13 Conv=0.94D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35135 -14.63726 -10.47092 -10.41249 -10.41056 Alpha occ. eigenvalues -- -10.40406 -1.24424 -1.17515 -0.92455 -0.91937 Alpha occ. eigenvalues -- -0.90355 -0.80302 -0.73469 -0.70773 -0.69706 Alpha occ. eigenvalues -- -0.66934 -0.63588 -0.60324 -0.59464 -0.58343 Alpha occ. eigenvalues -- -0.57723 -0.57455 -0.57221 -0.52964 -0.48727 Alpha virt. eigenvalues -- -0.12453 -0.09721 -0.06859 -0.06423 -0.06136 Alpha virt. eigenvalues -- -0.04997 -0.02868 -0.02494 -0.01905 -0.01166 Alpha virt. eigenvalues -- 0.00041 0.00610 0.01083 0.02309 0.03751 Alpha virt. eigenvalues -- 0.04693 0.07520 0.29043 0.29700 0.30094 Alpha virt. eigenvalues -- 0.31330 0.33260 0.37264 0.42160 0.43042 Alpha virt. eigenvalues -- 0.46517 0.53835 0.54778 0.56256 0.58494 Alpha virt. eigenvalues -- 0.59583 0.62423 0.64460 0.66473 0.66783 Alpha virt. eigenvalues -- 0.68422 0.69461 0.70831 0.72230 0.73184 Alpha virt. eigenvalues -- 0.74008 0.74233 0.75664 0.77549 0.78103 Alpha virt. eigenvalues -- 0.83329 0.89885 0.99236 1.03835 1.06077 Alpha virt. eigenvalues -- 1.19149 1.26032 1.26763 1.27770 1.30706 Alpha virt. eigenvalues -- 1.31596 1.42783 1.43043 1.55208 1.60181 Alpha virt. eigenvalues -- 1.60869 1.63029 1.63767 1.65022 1.65625 Alpha virt. eigenvalues -- 1.68963 1.69953 1.72341 1.82386 1.82534 Alpha virt. eigenvalues -- 1.83694 1.85738 1.86302 1.87878 1.89324 Alpha virt. eigenvalues -- 1.90894 1.91225 1.91754 1.93203 1.93514 Alpha virt. eigenvalues -- 2.05291 2.11139 2.11898 2.14423 2.20542 Alpha virt. eigenvalues -- 2.22408 2.23230 2.27196 2.39654 2.40638 Alpha virt. eigenvalues -- 2.41785 2.44883 2.45056 2.46086 2.47735 Alpha virt. eigenvalues -- 2.49006 2.50588 2.52966 2.63734 2.66938 Alpha virt. eigenvalues -- 2.68545 2.70172 2.73480 2.74448 2.74793 Alpha virt. eigenvalues -- 2.76904 2.81730 2.97620 3.03977 3.04942 Alpha virt. eigenvalues -- 3.06818 3.21054 3.22153 3.22351 3.23886 Alpha virt. eigenvalues -- 3.25443 3.28376 3.31098 3.33466 3.79879 Alpha virt. eigenvalues -- 3.98697 4.31175 4.33506 4.33984 4.34719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.961955 0.234427 -0.029309 -0.028621 -0.030272 0.232554 2 C 0.234427 4.937579 0.391180 0.389236 0.389052 -0.043627 3 H -0.029309 0.391180 0.505048 -0.022323 -0.024059 -0.003317 4 H -0.028621 0.389236 -0.022323 0.474185 -0.021569 0.003713 5 H -0.030272 0.389052 -0.024059 -0.021569 0.506372 -0.002702 6 C 0.232554 -0.043627 -0.003317 0.003713 -0.002702 4.920323 7 H -0.029973 -0.003410 -0.000322 0.000016 0.003247 0.389716 8 H -0.029712 0.003941 -0.000008 -0.000182 0.000041 0.389174 9 H -0.027609 -0.002428 0.003126 0.000007 -0.000522 0.391311 10 C 0.224848 -0.046552 -0.003216 -0.003016 0.003876 -0.042136 11 H -0.030450 0.003929 0.000047 0.000015 -0.000202 -0.003168 12 H -0.032268 -0.002771 -0.000542 0.003206 0.000043 0.004081 13 H -0.028570 -0.003340 0.003377 -0.000306 0.000016 -0.002634 14 C 0.166694 -0.039661 0.003535 -0.005758 -0.002267 -0.035644 15 H -0.039104 0.004322 -0.000158 0.000329 -0.000021 0.000355 16 H -0.049162 -0.004767 -0.000044 -0.000231 0.003734 -0.000489 17 O -0.062996 -0.004335 0.000065 0.010794 -0.000236 0.002113 18 H 0.000635 0.000025 -0.000005 -0.000277 0.000002 -0.000086 7 8 9 10 11 12 1 N -0.029973 -0.029712 -0.027609 0.224848 -0.030450 -0.032268 2 C -0.003410 0.003941 -0.002428 -0.046552 0.003929 -0.002771 3 H -0.000322 -0.000008 0.003126 -0.003216 0.000047 -0.000542 4 H 0.000016 -0.000182 0.000007 -0.003016 0.000015 0.003206 5 H 0.003247 0.000041 -0.000522 0.003876 -0.000202 0.000043 6 C 0.389716 0.389174 0.391311 -0.042136 -0.003168 0.004081 7 H 0.501697 -0.023655 -0.023170 0.004081 0.000003 -0.000186 8 H -0.023655 0.506422 -0.023206 -0.003080 0.003261 0.000037 9 H -0.023170 -0.023206 0.497098 -0.003476 -0.000337 -0.000054 10 C 0.004081 -0.003080 -0.003476 4.942482 0.387540 0.386797 11 H 0.000003 0.003261 -0.000337 0.387540 0.515178 -0.023871 12 H -0.000186 0.000037 -0.000054 0.386797 -0.023871 0.497252 13 H 0.000012 -0.000393 0.002952 0.392069 -0.023217 -0.021898 14 C -0.002539 -0.003400 0.002805 -0.033066 -0.002078 -0.003819 15 H -0.000746 0.003942 -0.000064 -0.005385 0.003600 0.000186 16 H 0.004632 -0.000389 -0.000253 0.004596 -0.000032 0.000224 17 O 0.000047 0.000026 -0.000081 0.000124 -0.000498 0.010614 18 H 0.000004 -0.000013 0.000003 0.001887 -0.000042 0.000121 13 14 15 16 17 18 1 N -0.028570 0.166694 -0.039104 -0.049162 -0.062996 0.000635 2 C -0.003340 -0.039661 0.004322 -0.004767 -0.004335 0.000025 3 H 0.003377 0.003535 -0.000158 -0.000044 0.000065 -0.000005 4 H -0.000306 -0.005758 0.000329 -0.000231 0.010794 -0.000277 5 H 0.000016 -0.002267 -0.000021 0.003734 -0.000236 0.000002 6 C -0.002634 -0.035644 0.000355 -0.000489 0.002113 -0.000086 7 H 0.000012 -0.002539 -0.000746 0.004632 0.000047 0.000004 8 H -0.000393 -0.003400 0.003942 -0.000389 0.000026 -0.000013 9 H 0.002952 0.002805 -0.000064 -0.000253 -0.000081 0.000003 10 C 0.392069 -0.033066 -0.005385 0.004596 0.000124 0.001887 11 H -0.023217 -0.002078 0.003600 -0.000032 -0.000498 -0.000042 12 H -0.021898 -0.003819 0.000186 0.000224 0.010614 0.000121 13 H 0.494096 0.003678 -0.000042 -0.000143 0.000210 -0.000016 14 C 0.003678 4.733154 0.386113 0.402443 0.274771 -0.025440 15 H -0.000042 0.386113 0.556642 -0.033616 -0.025133 -0.011330 16 H -0.000143 0.402443 -0.033616 0.531423 -0.037707 0.005415 17 O 0.000210 0.274771 -0.025133 -0.037707 8.022685 0.297807 18 H -0.000016 -0.025440 -0.011330 0.005415 0.297807 0.376348 Mulliken charges: 1 1 N -0.403066 2 C -0.202802 3 H 0.176926 4 H 0.200782 5 H 0.175466 6 C -0.199537 7 H 0.180547 8 H 0.177194 9 H 0.183901 10 C -0.208375 11 H 0.170323 12 H 0.182850 13 H 0.184149 14 C 0.180476 15 H 0.160111 16 H 0.174365 17 O -0.488269 18 H 0.354960 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403066 2 C 0.350372 6 C 0.342106 10 C 0.328946 14 C 0.514952 17 O -0.133309 Electronic spatial extent (au): = 921.8947 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6775 Y= 0.0043 Z= -0.0393 Tot= 4.6776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8905 YY= -27.6152 ZZ= -31.7143 XY= 3.7366 XZ= -1.9999 YZ= 0.2138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5162 YY= 0.7915 ZZ= -3.3076 XY= 3.7366 XZ= -1.9999 YZ= 0.2138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 111.6339 YYY= -7.6792 ZZZ= 25.2797 XYY= 45.5287 XXY= -13.9308 XXZ= 11.4601 XZZ= 43.4441 YZZ= -8.2122 YYZ= 5.4638 XYZ= -4.9584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -464.8483 YYYY= -244.1525 ZZZZ= -240.1970 XXXY= 35.5632 XXXZ= -34.2677 YYYX= 28.2417 YYYZ= 26.4978 ZZZX= -35.0208 ZZZY= 45.1883 XXYY= -146.3137 XXZZ= -129.7049 YYZZ= -89.1405 XXYZ= 22.6704 YYXZ= -17.8430 ZZXY= 19.6952 N-N= 2.848867619088D+02 E-N=-1.231865610465D+03 KE= 2.866388322126D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000743397 0.000413506 -0.000587229 2 6 -0.000214999 0.000014491 -0.000032745 3 1 0.000040780 0.000044274 0.000041556 4 1 -0.000004526 0.000029359 -0.000030529 5 1 0.000053205 0.000018203 -0.000009030 6 6 -0.000066106 -0.000212457 0.000083812 7 1 0.000006688 0.000007715 0.000007588 8 1 -0.000006258 0.000000194 -0.000018186 9 1 0.000021139 -0.000017771 -0.000030969 10 6 -0.000118638 0.000083596 0.000017678 11 1 0.000014331 -0.000117065 0.000005039 12 1 -0.000040261 -0.000051353 -0.000109175 13 1 0.000012318 -0.000030842 -0.000024630 14 6 -0.000003796 -0.000807930 0.001108245 15 1 -0.000223286 0.000057312 -0.000174865 16 1 -0.000007457 -0.000024367 -0.000019672 17 8 0.000030922 0.000717726 -0.000363166 18 1 -0.000237454 -0.000124592 0.000136278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108245 RMS 0.000270204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795013 RMS 0.000131527 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 0.00257 0.00308 0.00325 0.02053 Eigenvalues --- 0.04604 0.04799 0.04926 0.05281 0.05817 Eigenvalues --- 0.05850 0.05867 0.05875 0.05890 0.05895 Eigenvalues --- 0.06425 0.11060 0.13783 0.14299 0.14507 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22172 0.27207 0.31502 0.31902 0.32030 Eigenvalues --- 0.34305 0.34480 0.34673 0.34722 0.34728 Eigenvalues --- 0.34744 0.34784 0.34802 0.34802 0.34929 Eigenvalues --- 0.34960 0.50462 0.54011 RFO step: Lambda=-1.30867048D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00739216 RMS(Int)= 0.00003244 Iteration 2 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85065 0.00012 0.00000 0.00040 0.00040 2.85105 R2 2.84090 0.00019 0.00000 0.00060 0.00060 2.84150 R3 2.84324 -0.00019 0.00000 -0.00060 -0.00060 2.84264 R4 2.93905 -0.00080 0.00000 -0.00292 -0.00292 2.93613 R5 2.05997 0.00001 0.00000 0.00002 0.00002 2.05998 R6 2.05739 0.00003 0.00000 0.00009 0.00009 2.05748 R7 2.06092 -0.00002 0.00000 -0.00006 -0.00006 2.06086 R8 2.06119 -0.00001 0.00000 -0.00003 -0.00003 2.06115 R9 2.06129 -0.00001 0.00000 -0.00002 -0.00002 2.06127 R10 2.06026 -0.00002 0.00000 -0.00007 -0.00007 2.06019 R11 2.06209 0.00001 0.00000 0.00004 0.00004 2.06213 R12 2.05790 -0.00003 0.00000 -0.00009 -0.00009 2.05781 R13 2.05997 -0.00001 0.00000 -0.00003 -0.00003 2.05994 R14 2.06818 -0.00023 0.00000 -0.00066 -0.00066 2.06752 R15 2.06527 0.00003 0.00000 0.00009 0.00009 2.06536 R16 2.59402 0.00064 0.00000 0.00126 0.00126 2.59528 R17 1.82721 -0.00023 0.00000 -0.00042 -0.00042 1.82679 A1 1.92284 0.00000 0.00000 -0.00011 -0.00011 1.92273 A2 1.91359 0.00000 0.00000 -0.00067 -0.00067 1.91292 A3 1.89860 -0.00010 0.00000 -0.00139 -0.00139 1.89721 A4 1.92206 -0.00001 0.00000 0.00061 0.00061 1.92267 A5 1.89124 0.00009 0.00000 0.00128 0.00128 1.89252 A6 1.91522 0.00002 0.00000 0.00028 0.00028 1.91550 A7 1.89791 -0.00005 0.00000 -0.00026 -0.00026 1.89765 A8 1.89345 0.00000 0.00000 -0.00006 -0.00006 1.89340 A9 1.89923 -0.00006 0.00000 -0.00035 -0.00035 1.89888 A10 1.93235 0.00002 0.00000 0.00007 0.00007 1.93242 A11 1.91953 0.00007 0.00000 0.00059 0.00059 1.92012 A12 1.92072 0.00002 0.00000 -0.00001 -0.00001 1.92071 A13 1.90485 -0.00001 0.00000 -0.00014 -0.00014 1.90471 A14 1.90736 -0.00001 0.00000 -0.00007 -0.00007 1.90729 A15 1.90007 0.00006 0.00000 0.00042 0.00042 1.90048 A16 1.92156 -0.00001 0.00000 -0.00017 -0.00017 1.92139 A17 1.91429 -0.00002 0.00000 -0.00007 -0.00007 1.91421 A18 1.91551 -0.00001 0.00000 0.00004 0.00004 1.91555 A19 1.90379 -0.00006 0.00000 -0.00039 -0.00039 1.90340 A20 1.89749 -0.00015 0.00000 -0.00083 -0.00083 1.89666 A21 1.90044 -0.00001 0.00000 -0.00016 -0.00016 1.90028 A22 1.92897 0.00012 0.00000 0.00090 0.00090 1.92987 A23 1.91515 0.00001 0.00000 -0.00018 -0.00018 1.91497 A24 1.91762 0.00009 0.00000 0.00063 0.00063 1.91825 A25 1.84735 0.00008 0.00000 0.00113 0.00113 1.84849 A26 1.83161 -0.00003 0.00000 -0.00026 -0.00026 1.83136 A27 1.92642 0.00017 0.00000 0.00092 0.00092 1.92735 A28 1.92677 -0.00004 0.00000 -0.00075 -0.00075 1.92601 A29 2.00213 -0.00008 0.00000 0.00001 0.00001 2.00214 A30 1.92069 -0.00009 0.00000 -0.00098 -0.00098 1.91971 A31 1.94503 0.00008 0.00000 0.00052 0.00052 1.94556 D1 1.12316 0.00000 0.00000 0.00549 0.00549 1.12865 D2 -3.05718 0.00000 0.00000 0.00539 0.00539 -3.05179 D3 -0.96760 -0.00002 0.00000 0.00514 0.00514 -0.96246 D4 -0.99485 0.00001 0.00000 0.00524 0.00524 -0.98961 D5 1.10799 0.00001 0.00000 0.00514 0.00514 1.11313 D6 -3.08561 -0.00001 0.00000 0.00489 0.00489 -3.08072 D7 -3.08930 0.00005 0.00000 0.00614 0.00614 -3.08315 D8 -0.98645 0.00005 0.00000 0.00604 0.00604 -0.98041 D9 1.10313 0.00003 0.00000 0.00579 0.00579 1.10892 D10 1.06321 -0.00002 0.00000 -0.00068 -0.00068 1.06252 D11 -3.11775 -0.00003 0.00000 -0.00102 -0.00102 -3.11876 D12 -1.02579 -0.00002 0.00000 -0.00076 -0.00076 -1.02655 D13 -3.10702 -0.00002 0.00000 -0.00119 -0.00119 -3.10821 D14 -1.00479 -0.00004 0.00000 -0.00153 -0.00153 -1.00632 D15 1.08717 -0.00003 0.00000 -0.00127 -0.00127 1.08590 D16 -1.01202 0.00005 0.00000 0.00029 0.00029 -1.01173 D17 1.09021 0.00004 0.00000 -0.00004 -0.00004 1.09017 D18 -3.10102 0.00005 0.00000 0.00022 0.00022 -3.10080 D19 -3.12902 0.00000 0.00000 -0.00567 -0.00567 -3.13468 D20 -1.02437 0.00002 0.00000 -0.00531 -0.00531 -1.02968 D21 1.06454 0.00003 0.00000 -0.00513 -0.00513 1.05941 D22 1.03568 0.00000 0.00000 -0.00549 -0.00549 1.03020 D23 3.14033 0.00003 0.00000 -0.00513 -0.00513 3.13520 D24 -1.05395 0.00004 0.00000 -0.00494 -0.00494 -1.05889 D25 -1.04475 -0.00011 0.00000 -0.00761 -0.00761 -1.05235 D26 1.05990 -0.00009 0.00000 -0.00724 -0.00724 1.05265 D27 -3.13438 -0.00008 0.00000 -0.00706 -0.00706 -3.14144 D28 -3.07325 -0.00002 0.00000 -0.01296 -0.01296 -3.08621 D29 -1.03491 -0.00004 0.00000 -0.01342 -0.01342 -1.04833 D30 1.03382 -0.00008 0.00000 -0.01426 -0.01426 1.01956 D31 -0.98277 -0.00002 0.00000 -0.01315 -0.01315 -0.99591 D32 1.05558 -0.00005 0.00000 -0.01361 -0.01361 1.04196 D33 3.12430 -0.00008 0.00000 -0.01445 -0.01445 3.10985 D34 1.11650 0.00003 0.00000 -0.01146 -0.01146 1.10503 D35 -3.12834 0.00001 0.00000 -0.01193 -0.01193 -3.14027 D36 -1.05962 -0.00003 0.00000 -0.01277 -0.01277 -1.07239 D37 1.83737 -0.00005 0.00000 -0.00447 -0.00447 1.83290 D38 -0.24733 -0.00023 0.00000 -0.00663 -0.00663 -0.25395 D39 -2.43234 -0.00004 0.00000 -0.00482 -0.00482 -2.43716 Item Value Threshold Converged? Maximum Force 0.000795 0.000015 NO RMS Force 0.000132 0.000010 NO Maximum Displacement 0.036889 0.000060 NO RMS Displacement 0.007393 0.000040 NO Predicted change in Energy=-6.558813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.288633 -0.112973 -0.016797 2 6 0 -2.797273 -0.120458 -0.004332 3 1 0 -3.137359 -0.552943 0.936735 4 1 0 -3.148394 0.905108 -0.106103 5 1 0 -3.152632 -0.722111 -0.841625 6 6 0 -0.763183 -1.521779 -0.004574 7 1 0 -1.115511 -2.042467 -0.895870 8 1 0 0.327269 -1.499339 0.009721 9 1 0 -1.132999 -2.028689 0.886959 10 6 0 -0.777793 0.641296 1.180248 11 1 0 0.313209 0.647241 1.158649 12 1 0 -1.166797 1.657740 1.143854 13 1 0 -1.125048 0.143160 2.085529 14 6 0 -0.804615 0.580611 -1.320157 15 1 0 0.287129 0.509822 -1.309937 16 1 0 -1.217208 -0.024785 -2.131196 17 8 0 -1.296343 1.860859 -1.392928 18 1 0 -0.611348 2.514617 -1.198290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508710 0.000000 3 H 2.126167 1.090096 0.000000 4 H 2.122069 1.088774 1.792637 0.000000 5 H 2.127412 1.090562 1.786453 1.785736 0.000000 6 C 1.503656 2.470065 2.731559 3.404309 2.655106 7 H 2.127366 2.705047 3.108857 3.666680 2.428197 8 H 2.129285 3.415300 3.709268 4.227886 3.665867 9 H 2.123904 2.684316 2.489531 3.695288 2.962105 10 C 1.504259 2.462072 2.655759 2.709990 3.403925 11 H 2.127322 3.408370 3.660069 3.694428 4.229453 12 H 2.120702 2.671848 2.968692 2.460809 3.680945 13 H 2.124180 2.689489 2.419439 3.078595 3.664427 14 C 1.553731 2.488690 3.438052 2.659422 2.727500 15 H 2.131457 3.408136 4.231326 3.661733 3.683602 16 H 2.117442 2.651284 3.657612 2.948759 2.427987 17 O 2.406201 2.847210 3.826631 2.449382 3.228231 18 H 2.959539 3.625938 4.510985 3.196873 4.130586 6 7 8 9 10 6 C 0.000000 7 H 1.090715 0.000000 8 H 1.090777 1.787931 0.000000 9 H 1.090208 1.782968 1.783856 0.000000 10 C 2.466356 3.409825 2.678361 2.709430 0.000000 11 H 2.686328 3.673802 2.434757 3.053840 1.091232 12 H 3.404575 4.225475 3.672280 3.695524 1.088947 13 H 2.696572 3.696728 3.019273 2.480638 1.090073 14 C 2.480427 2.675297 2.715867 3.433314 2.501285 15 H 2.633349 2.941603 2.404129 3.645155 2.711524 16 H 2.640009 2.367997 3.023780 3.623807 3.406231 17 O 3.695135 3.938999 3.986787 4.511446 2.894384 18 H 4.211948 4.594851 4.295595 5.026133 3.032240 11 12 13 14 15 11 H 0.000000 12 H 1.792134 0.000000 13 H 1.783756 1.783941 0.000000 14 C 2.720010 2.713436 3.448585 0.000000 15 H 2.472546 3.074526 3.695656 1.094084 0.000000 16 H 3.690105 3.682307 4.221074 1.092941 1.795355 17 O 3.251780 2.548196 3.883232 1.373363 2.083164 18 H 3.145960 2.555074 4.083034 1.947456 2.199756 16 17 18 16 H 0.000000 17 O 2.026562 0.000000 18 H 2.772353 0.966697 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5544524 2.6811082 2.6743532 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9251858975 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 off. 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= -0.000603 0.000411 -0.003158 Rot= 1.000000 0.000296 -0.000465 -0.000291 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394702169 A.U. after 11 cycles NFock= 11 Conv=0.18D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000253315 0.000285969 -0.000332235 2 6 -0.000297357 -0.000070820 0.000056485 3 1 0.000029118 -0.000023632 -0.000020875 4 1 0.000020987 -0.000064053 0.000005553 5 1 0.000007073 0.000024147 -0.000016792 6 6 0.000015426 -0.000053090 0.000005279 7 1 -0.000007174 0.000018295 0.000016322 8 1 0.000019348 0.000019944 -0.000019709 9 1 -0.000002052 0.000047918 0.000017391 10 6 0.000044059 -0.000061782 0.000042761 11 1 -0.000006918 -0.000002288 0.000017199 12 1 -0.000039214 0.000009907 0.000012055 13 1 0.000010797 0.000053291 0.000017603 14 6 -0.000128011 -0.000549733 0.000480410 15 1 0.000012902 0.000054050 -0.000129564 16 1 -0.000014483 0.000080633 -0.000050436 17 8 0.000076331 0.000247164 -0.000226954 18 1 0.000005853 -0.000015919 0.000125505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549733 RMS 0.000142319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263931 RMS 0.000063383 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= -4.65D-06 DEPred=-6.56D-06 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 5.0454D-01 1.4299D-01 Trust test= 7.09D-01 RLast= 4.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00251 0.00289 0.00317 0.00452 0.01699 Eigenvalues --- 0.04566 0.04913 0.04997 0.05495 0.05818 Eigenvalues --- 0.05850 0.05871 0.05874 0.05890 0.05933 Eigenvalues --- 0.06406 0.10684 0.13748 0.14337 0.14609 Eigenvalues --- 0.15703 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16329 Eigenvalues --- 0.21505 0.24275 0.31381 0.31975 0.32358 Eigenvalues --- 0.34307 0.34480 0.34674 0.34724 0.34731 Eigenvalues --- 0.34744 0.34783 0.34802 0.34807 0.34932 Eigenvalues --- 0.35057 0.48860 0.54030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.13344657D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77359 0.22641 Iteration 1 RMS(Cart)= 0.00442183 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85105 0.00024 -0.00009 0.00085 0.00076 2.85181 R2 2.84150 -0.00002 -0.00014 0.00034 0.00021 2.84171 R3 2.84264 0.00007 0.00014 -0.00022 -0.00008 2.84256 R4 2.93613 -0.00026 0.00066 -0.00268 -0.00202 2.93411 R5 2.05998 -0.00002 0.00000 -0.00003 -0.00003 2.05995 R6 2.05748 -0.00007 -0.00002 -0.00009 -0.00011 2.05738 R7 2.06086 0.00000 0.00001 -0.00005 -0.00003 2.06083 R8 2.06115 -0.00002 0.00001 -0.00007 -0.00006 2.06110 R9 2.06127 0.00002 0.00000 0.00003 0.00003 2.06130 R10 2.06019 -0.00001 0.00002 -0.00006 -0.00005 2.06015 R11 2.06213 -0.00001 -0.00001 0.00001 0.00000 2.06213 R12 2.05781 0.00002 0.00002 -0.00001 0.00001 2.05782 R13 2.05994 -0.00001 0.00001 -0.00005 -0.00004 2.05990 R14 2.06752 0.00001 0.00015 -0.00042 -0.00027 2.06725 R15 2.06536 0.00000 -0.00002 0.00005 0.00003 2.06539 R16 2.59528 0.00019 -0.00029 0.00113 0.00084 2.59612 R17 1.82679 0.00002 0.00010 -0.00025 -0.00016 1.82664 A1 1.92273 -0.00004 0.00003 -0.00050 -0.00048 1.92226 A2 1.91292 0.00000 0.00015 -0.00028 -0.00012 1.91280 A3 1.89721 0.00007 0.00031 -0.00016 0.00016 1.89737 A4 1.92267 0.00001 -0.00014 0.00009 -0.00005 1.92261 A5 1.89252 -0.00003 -0.00029 0.00051 0.00022 1.89274 A6 1.91550 -0.00001 -0.00006 0.00034 0.00028 1.91577 A7 1.89765 -0.00003 0.00006 -0.00031 -0.00026 1.89739 A8 1.89340 0.00001 0.00001 0.00002 0.00003 1.89343 A9 1.89888 -0.00001 0.00008 -0.00030 -0.00022 1.89865 A10 1.93242 0.00002 -0.00002 0.00021 0.00019 1.93261 A11 1.92012 0.00002 -0.00013 0.00044 0.00031 1.92043 A12 1.92071 -0.00001 0.00000 -0.00007 -0.00007 1.92064 A13 1.90471 -0.00001 0.00003 -0.00010 -0.00007 1.90464 A14 1.90729 -0.00002 0.00002 -0.00013 -0.00012 1.90717 A15 1.90048 -0.00006 -0.00009 -0.00002 -0.00012 1.90036 A16 1.92139 0.00001 0.00004 -0.00003 0.00001 1.92140 A17 1.91421 0.00003 0.00002 0.00013 0.00015 1.91436 A18 1.91555 0.00003 -0.00001 0.00015 0.00015 1.91569 A19 1.90340 0.00002 0.00009 -0.00012 -0.00003 1.90337 A20 1.89666 -0.00003 0.00019 -0.00072 -0.00053 1.89613 A21 1.90028 0.00007 0.00004 0.00023 0.00026 1.90054 A22 1.92987 0.00001 -0.00020 0.00067 0.00047 1.93034 A23 1.91497 -0.00003 0.00004 -0.00019 -0.00014 1.91483 A24 1.91825 -0.00004 -0.00014 0.00011 -0.00003 1.91822 A25 1.84849 0.00005 -0.00026 0.00106 0.00081 1.84929 A26 1.83136 0.00007 0.00006 0.00064 0.00070 1.83205 A27 1.92735 0.00016 -0.00021 0.00122 0.00102 1.92836 A28 1.92601 -0.00003 0.00017 -0.00078 -0.00061 1.92540 A29 2.00214 -0.00015 0.00000 -0.00114 -0.00114 2.00100 A30 1.91971 -0.00007 0.00022 -0.00076 -0.00054 1.91917 A31 1.94556 -0.00006 -0.00012 0.00006 -0.00006 1.94550 D1 1.12865 -0.00002 -0.00124 -0.00044 -0.00168 1.12697 D2 -3.05179 -0.00001 -0.00122 -0.00036 -0.00158 -3.05337 D3 -0.96246 -0.00001 -0.00116 -0.00061 -0.00177 -0.96423 D4 -0.98961 0.00000 -0.00119 -0.00005 -0.00124 -0.99085 D5 1.11313 0.00001 -0.00116 0.00003 -0.00113 1.11200 D6 -3.08072 0.00000 -0.00111 -0.00022 -0.00132 -3.08205 D7 -3.08315 -0.00004 -0.00139 -0.00021 -0.00160 -3.08475 D8 -0.98041 -0.00003 -0.00137 -0.00013 -0.00149 -0.98190 D9 1.10892 -0.00003 -0.00131 -0.00037 -0.00168 1.10724 D10 1.06252 0.00001 0.00015 -0.00279 -0.00264 1.05988 D11 -3.11876 0.00001 0.00023 -0.00297 -0.00274 -3.12151 D12 -1.02655 0.00001 0.00017 -0.00288 -0.00271 -1.02925 D13 -3.10821 -0.00001 0.00027 -0.00341 -0.00314 -3.11135 D14 -1.00632 -0.00001 0.00035 -0.00358 -0.00324 -1.00955 D15 1.08590 -0.00001 0.00029 -0.00349 -0.00320 1.08270 D16 -1.01173 -0.00003 -0.00007 -0.00262 -0.00269 -1.01442 D17 1.09017 -0.00003 0.00001 -0.00280 -0.00279 1.08738 D18 -3.10080 -0.00004 -0.00005 -0.00271 -0.00276 -3.10356 D19 -3.13468 -0.00004 0.00128 -0.00414 -0.00285 -3.13754 D20 -1.02968 -0.00004 0.00120 -0.00382 -0.00262 -1.03230 D21 1.05941 -0.00006 0.00116 -0.00397 -0.00281 1.05660 D22 1.03020 0.00001 0.00124 -0.00339 -0.00215 1.02805 D23 3.13520 0.00001 0.00116 -0.00308 -0.00192 3.13329 D24 -1.05889 -0.00001 0.00112 -0.00323 -0.00211 -1.06100 D25 -1.05235 0.00005 0.00172 -0.00429 -0.00257 -1.05492 D26 1.05265 0.00005 0.00164 -0.00398 -0.00234 1.05032 D27 -3.14144 0.00003 0.00160 -0.00413 -0.00253 3.13922 D28 -3.08621 0.00004 0.00293 0.00574 0.00867 -3.07754 D29 -1.04833 0.00006 0.00304 0.00561 0.00865 -1.03968 D30 1.01956 0.00010 0.00323 0.00570 0.00893 1.02848 D31 -0.99591 0.00001 0.00298 0.00534 0.00832 -0.98759 D32 1.04196 0.00003 0.00308 0.00522 0.00830 1.05026 D33 3.10985 0.00007 0.00327 0.00530 0.00858 3.11843 D34 1.10503 0.00000 0.00260 0.00596 0.00856 1.11359 D35 -3.14027 0.00002 0.00270 0.00584 0.00854 -3.13173 D36 -1.07239 0.00006 0.00289 0.00593 0.00882 -1.06357 D37 1.83290 -0.00009 0.00101 -0.00594 -0.00493 1.82797 D38 -0.25395 -0.00016 0.00150 -0.00744 -0.00594 -0.25990 D39 -2.43716 0.00005 0.00109 -0.00490 -0.00381 -2.44097 Item Value Threshold Converged? Maximum Force 0.000264 0.000015 NO RMS Force 0.000063 0.000010 NO Maximum Displacement 0.018626 0.000060 NO RMS Displacement 0.004422 0.000040 NO Predicted change in Energy=-3.266084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.288979 -0.112695 -0.017371 2 6 0 -2.798007 -0.122641 -0.004690 3 1 0 -3.136982 -0.556586 0.936087 4 1 0 -3.150823 0.902372 -0.105549 5 1 0 -3.152277 -0.724047 -0.842598 6 6 0 -0.761856 -1.520984 -0.004158 7 1 0 -1.115937 -2.043487 -0.893658 8 1 0 0.328621 -1.497154 0.007153 9 1 0 -1.128771 -2.026678 0.889232 10 6 0 -0.779394 0.642777 1.179396 11 1 0 0.311640 0.648052 1.159284 12 1 0 -1.168232 1.659210 1.140805 13 1 0 -1.128024 0.146170 2.084962 14 6 0 -0.806374 0.580306 -1.320292 15 1 0 0.284870 0.503701 -1.315217 16 1 0 -1.225219 -0.020620 -2.131474 17 8 0 -1.290293 1.864192 -1.389650 18 1 0 -0.601491 2.513022 -1.192380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509114 0.000000 3 H 2.126320 1.090079 0.000000 4 H 2.122404 1.088716 1.792695 0.000000 5 H 2.127588 1.090545 1.786616 1.785633 0.000000 6 C 1.503766 2.470077 2.730449 3.404424 2.655600 7 H 2.127388 2.703568 3.105393 3.666056 2.426976 8 H 2.129310 3.415440 3.709176 4.228115 3.665573 9 H 2.123895 2.685294 2.489233 3.695621 2.964905 10 C 1.504216 2.462259 2.656293 2.709639 3.404004 11 H 2.127260 3.408622 3.659776 3.695014 4.229529 12 H 2.120283 2.672698 2.971134 2.461070 3.681065 13 H 2.124317 2.688447 2.418613 3.076019 3.664081 14 C 1.552662 2.488282 3.437368 2.660032 2.726315 15 H 2.131044 3.407920 4.231034 3.664181 3.680315 16 H 2.117067 2.647127 3.654042 2.943508 2.422718 17 O 2.406498 2.852862 3.831381 2.456743 3.235001 18 H 2.957647 3.630704 4.514596 3.205384 4.136119 6 7 8 9 10 6 C 0.000000 7 H 1.090685 0.000000 8 H 1.090795 1.787928 0.000000 9 H 1.090183 1.783015 1.783942 0.000000 10 C 2.466367 3.409813 2.679768 2.707812 0.000000 11 H 2.685276 3.673816 2.435078 3.049900 1.091232 12 H 3.404367 4.225132 3.672651 3.694674 1.088954 13 H 2.697759 3.696880 3.023180 2.480129 1.090051 14 C 2.479841 2.676217 2.714068 3.432536 2.500613 15 H 2.629422 2.937370 2.398749 3.641537 2.715712 16 H 2.644102 2.374052 3.027920 3.627429 3.405982 17 O 3.695707 3.942888 3.983791 4.512013 2.890133 18 H 4.208420 4.595179 4.287832 5.021953 3.025688 11 12 13 14 15 11 H 0.000000 12 H 1.792429 0.000000 13 H 1.783648 1.783911 0.000000 14 C 2.720816 2.711452 3.447853 0.000000 15 H 2.478852 3.078758 3.699367 1.093941 0.000000 16 H 3.692986 3.678707 4.220853 1.092959 1.794870 17 O 3.246883 2.541677 3.879544 1.373809 2.082694 18 H 3.137236 2.548322 4.076788 1.947750 2.199568 16 17 18 16 H 0.000000 17 O 2.026586 0.000000 18 H 2.773135 0.966615 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5544981 2.6808426 2.6743450 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9265844156 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 off. 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= 0.000640 0.000164 0.001687 Rot= 1.000000 -0.000214 0.000272 0.000109 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394705455 A.U. after 9 cycles NFock= 9 Conv=0.61D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000024747 0.000097709 -0.000088375 2 6 -0.000105801 -0.000057371 0.000048457 3 1 -0.000007007 -0.000005779 -0.000027921 4 1 0.000022055 0.000017003 0.000010595 5 1 -0.000002879 0.000002830 0.000003896 6 6 0.000023278 -0.000008491 -0.000027862 7 1 0.000000263 0.000006268 -0.000009997 8 1 0.000000133 0.000009030 0.000003685 9 1 -0.000015543 0.000029705 0.000011205 10 6 0.000048241 -0.000009454 0.000048878 11 1 -0.000000272 0.000035748 0.000001315 12 1 0.000007090 -0.000002638 0.000056037 13 1 0.000005078 0.000011565 0.000002424 14 6 0.000001244 -0.000104901 0.000096424 15 1 0.000120026 0.000005663 -0.000045184 16 1 -0.000016658 0.000079270 -0.000014296 17 8 -0.000144422 -0.000120244 -0.000181945 18 1 0.000089920 0.000014087 0.000112666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181945 RMS 0.000058032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124384 RMS 0.000038009 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= -3.29D-06 DEPred=-3.27D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 5.0454D-01 9.0008D-02 Trust test= 1.01D+00 RLast= 3.00D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00257 0.00313 0.00345 0.00502 0.01150 Eigenvalues --- 0.04544 0.04907 0.05118 0.05492 0.05824 Eigenvalues --- 0.05848 0.05872 0.05875 0.05892 0.05932 Eigenvalues --- 0.06476 0.09976 0.13897 0.14420 0.14613 Eigenvalues --- 0.15754 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16804 Eigenvalues --- 0.22028 0.24103 0.31254 0.32005 0.32548 Eigenvalues --- 0.34472 0.34674 0.34723 0.34729 0.34743 Eigenvalues --- 0.34781 0.34783 0.34802 0.34932 0.35040 Eigenvalues --- 0.35165 0.50016 0.54523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.60783793D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03307 0.01203 -0.04510 Iteration 1 RMS(Cart)= 0.00148526 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85181 0.00009 0.00004 0.00057 0.00061 2.85242 R2 2.84171 -0.00003 0.00003 0.00001 0.00005 2.84175 R3 2.84256 0.00012 -0.00003 0.00032 0.00029 2.84284 R4 2.93411 -0.00001 -0.00020 -0.00090 -0.00110 2.93301 R5 2.05995 -0.00002 0.00000 -0.00007 -0.00007 2.05989 R6 2.05738 0.00001 0.00000 -0.00001 0.00000 2.05737 R7 2.06083 0.00000 0.00000 -0.00003 -0.00003 2.06080 R8 2.06110 0.00001 0.00000 -0.00001 -0.00001 2.06109 R9 2.06130 0.00000 0.00000 0.00001 0.00001 2.06131 R10 2.06015 0.00000 0.00000 -0.00002 -0.00002 2.06012 R11 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R12 2.05782 -0.00001 0.00000 -0.00002 -0.00003 2.05780 R13 2.05990 0.00000 0.00000 -0.00003 -0.00003 2.05987 R14 2.06725 0.00012 -0.00004 0.00021 0.00017 2.06742 R15 2.06539 -0.00003 0.00001 -0.00006 -0.00005 2.06534 R16 2.59612 -0.00008 0.00008 0.00021 0.00029 2.59642 R17 1.82664 0.00010 -0.00002 0.00010 0.00007 1.82671 A1 1.92226 0.00001 -0.00002 -0.00026 -0.00028 1.92198 A2 1.91280 -0.00001 -0.00003 0.00005 0.00002 1.91282 A3 1.89737 0.00003 -0.00006 0.00044 0.00038 1.89775 A4 1.92261 -0.00001 0.00003 -0.00030 -0.00028 1.92234 A5 1.89274 -0.00005 0.00006 -0.00038 -0.00032 1.89242 A6 1.91577 0.00003 0.00002 0.00046 0.00048 1.91625 A7 1.89739 0.00003 -0.00002 0.00006 0.00004 1.89744 A8 1.89343 -0.00004 0.00000 -0.00027 -0.00027 1.89316 A9 1.89865 0.00001 -0.00002 -0.00003 -0.00006 1.89860 A10 1.93261 0.00001 0.00001 0.00010 0.00011 1.93272 A11 1.92043 -0.00001 0.00004 0.00007 0.00011 1.92054 A12 1.92064 0.00001 0.00000 0.00006 0.00005 1.92069 A13 1.90464 0.00000 -0.00001 -0.00002 -0.00003 1.90461 A14 1.90717 0.00000 -0.00001 -0.00007 -0.00007 1.90709 A15 1.90036 -0.00005 0.00001 -0.00034 -0.00032 1.90004 A16 1.92140 0.00001 -0.00001 0.00008 0.00007 1.92148 A17 1.91436 0.00002 0.00000 0.00020 0.00020 1.91456 A18 1.91569 0.00002 0.00001 0.00014 0.00014 1.91584 A19 1.90337 0.00002 -0.00002 0.00010 0.00008 1.90345 A20 1.89613 0.00007 -0.00005 0.00018 0.00012 1.89625 A21 1.90054 0.00000 0.00000 0.00006 0.00006 1.90060 A22 1.93034 -0.00004 0.00006 0.00001 0.00007 1.93040 A23 1.91483 -0.00001 -0.00001 -0.00008 -0.00010 1.91473 A24 1.91822 -0.00004 0.00003 -0.00026 -0.00024 1.91799 A25 1.84929 0.00002 0.00008 0.00068 0.00076 1.85005 A26 1.83205 0.00008 0.00001 0.00073 0.00074 1.83280 A27 1.92836 -0.00002 0.00008 0.00028 0.00036 1.92872 A28 1.92540 -0.00001 -0.00005 -0.00022 -0.00028 1.92512 A29 2.00100 0.00001 -0.00004 -0.00025 -0.00029 2.00071 A30 1.91917 -0.00007 -0.00006 -0.00106 -0.00112 1.91804 A31 1.94550 -0.00012 0.00002 -0.00071 -0.00069 1.94481 D1 1.12697 0.00000 0.00019 -0.00261 -0.00242 1.12455 D2 -3.05337 0.00000 0.00019 -0.00261 -0.00242 -3.05579 D3 -0.96423 0.00000 0.00017 -0.00272 -0.00254 -0.96678 D4 -0.99085 0.00001 0.00020 -0.00211 -0.00191 -0.99276 D5 1.11200 0.00001 0.00019 -0.00210 -0.00191 1.11009 D6 -3.08205 0.00001 0.00018 -0.00221 -0.00204 -3.08408 D7 -3.08475 -0.00003 0.00022 -0.00296 -0.00274 -3.08749 D8 -0.98190 -0.00003 0.00022 -0.00296 -0.00274 -0.98464 D9 1.10724 -0.00003 0.00021 -0.00307 -0.00286 1.10437 D10 1.05988 0.00001 -0.00012 -0.00025 -0.00037 1.05951 D11 -3.12151 0.00002 -0.00014 -0.00021 -0.00034 -3.12185 D12 -1.02925 0.00001 -0.00012 -0.00028 -0.00040 -1.02966 D13 -3.11135 -0.00001 -0.00016 -0.00055 -0.00071 -3.11206 D14 -1.00955 0.00000 -0.00018 -0.00050 -0.00068 -1.01023 D15 1.08270 -0.00001 -0.00016 -0.00058 -0.00074 1.08196 D16 -1.01442 0.00000 -0.00008 -0.00041 -0.00048 -1.01490 D17 1.08738 0.00000 -0.00009 -0.00036 -0.00045 1.08692 D18 -3.10356 0.00000 -0.00008 -0.00043 -0.00051 -3.10407 D19 -3.13754 -0.00001 -0.00035 0.00190 0.00155 -3.13598 D20 -1.03230 0.00000 -0.00033 0.00208 0.00176 -1.03054 D21 1.05660 -0.00001 -0.00032 0.00191 0.00158 1.05818 D22 1.02805 0.00000 -0.00032 0.00238 0.00207 1.03011 D23 3.13329 0.00000 -0.00029 0.00257 0.00227 3.13556 D24 -1.06100 -0.00001 -0.00029 0.00239 0.00210 -1.05891 D25 -1.05492 0.00004 -0.00043 0.00275 0.00233 -1.05259 D26 1.05032 0.00005 -0.00040 0.00294 0.00253 1.05285 D27 3.13922 0.00004 -0.00040 0.00276 0.00236 3.14157 D28 -3.07754 -0.00001 -0.00030 -0.00116 -0.00146 -3.07900 D29 -1.03968 0.00003 -0.00032 -0.00077 -0.00109 -1.04077 D30 1.02848 -0.00002 -0.00035 -0.00147 -0.00182 1.02667 D31 -0.98759 -0.00001 -0.00032 -0.00144 -0.00176 -0.98935 D32 1.05026 0.00003 -0.00034 -0.00105 -0.00139 1.04887 D33 3.11843 -0.00002 -0.00037 -0.00175 -0.00212 3.11631 D34 1.11359 -0.00003 -0.00023 -0.00177 -0.00200 1.11159 D35 -3.13173 0.00001 -0.00026 -0.00138 -0.00164 -3.13337 D36 -1.06357 -0.00004 -0.00028 -0.00208 -0.00236 -1.06593 D37 1.82797 -0.00006 -0.00036 -0.00417 -0.00453 1.82344 D38 -0.25990 -0.00008 -0.00050 -0.00509 -0.00558 -0.26548 D39 -2.44097 -0.00001 -0.00034 -0.00374 -0.00408 -2.44505 Item Value Threshold Converged? Maximum Force 0.000124 0.000015 NO RMS Force 0.000038 0.000010 NO Maximum Displacement 0.004675 0.000060 NO RMS Displacement 0.001486 0.000040 NO Predicted change in Energy=-9.292316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.288798 -0.112341 -0.017581 2 6 0 -2.798150 -0.122114 -0.004838 3 1 0 -3.137166 -0.558009 0.934982 4 1 0 -3.150553 0.903253 -0.103493 5 1 0 -3.152483 -0.721573 -0.844094 6 6 0 -0.762221 -1.520857 -0.003993 7 1 0 -1.116863 -2.043556 -0.893149 8 1 0 0.328272 -1.497376 0.006920 9 1 0 -1.129135 -2.025733 0.889845 10 6 0 -0.778995 0.642864 1.179453 11 1 0 0.312019 0.649412 1.158510 12 1 0 -1.169092 1.658849 1.142184 13 1 0 -1.126254 0.145222 2.084958 14 6 0 -0.805779 0.579487 -1.320278 15 1 0 0.285653 0.504301 -1.314812 16 1 0 -1.223251 -0.021949 -2.131751 17 8 0 -1.291032 1.862900 -1.392102 18 1 0 -0.603697 2.512129 -1.190877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509437 0.000000 3 H 2.126608 1.090044 0.000000 4 H 2.122484 1.088714 1.792734 0.000000 5 H 2.127818 1.090530 1.786645 1.785652 0.000000 6 C 1.503791 2.470119 2.729307 3.404458 2.656686 7 H 2.127386 2.703287 3.103311 3.666488 2.427714 8 H 2.129281 3.415553 3.708500 4.228171 3.666300 9 H 2.123672 2.685113 2.487658 3.694835 2.966701 10 C 1.504368 2.462665 2.657599 2.708881 3.404391 11 H 2.127457 3.409073 3.661244 3.694115 4.229988 12 H 2.120495 2.672324 2.971650 2.459436 3.680428 13 H 2.124484 2.689600 2.420898 3.075990 3.665554 14 C 1.552080 2.488407 3.437362 2.661457 2.725166 15 H 2.131185 3.408558 4.231520 3.665237 3.680370 16 H 2.117116 2.648415 3.654488 2.946917 2.422699 17 O 2.406426 2.852400 3.832013 2.457489 3.231844 18 H 2.955305 3.627885 4.512592 3.202712 4.131997 6 7 8 9 10 6 C 0.000000 7 H 1.090680 0.000000 8 H 1.090801 1.787975 0.000000 9 H 1.090170 1.783126 1.784027 0.000000 10 C 2.466275 3.409793 2.679832 2.707005 0.000000 11 H 2.686163 3.674654 2.436210 3.050492 1.091235 12 H 3.404379 4.225294 3.673238 3.693428 1.088939 13 H 2.696675 3.695938 3.021922 2.478174 1.090035 14 C 2.479102 2.675736 2.713095 3.431672 2.500678 15 H 2.630124 2.938780 2.399063 3.641868 2.715517 16 H 2.643223 2.373257 3.026223 3.626851 3.406378 17 O 3.695443 3.942041 3.983825 4.511646 2.891982 18 H 4.206994 4.594154 4.287122 5.019729 3.023797 11 12 13 14 15 11 H 0.000000 12 H 1.792461 0.000000 13 H 1.783576 1.783738 0.000000 14 C 2.720065 2.713068 3.447742 0.000000 15 H 2.477715 3.079950 3.698764 1.094032 0.000000 16 H 3.692371 3.680580 4.221136 1.092931 1.794748 17 O 3.247760 2.545410 3.881689 1.373964 2.082715 18 H 3.134943 2.547731 4.075096 1.947483 2.199472 16 17 18 16 H 0.000000 17 O 2.025915 0.000000 18 H 2.773201 0.966654 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5534113 2.6809134 2.6744622 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9220685947 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 off. 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= -0.000054 -0.000140 -0.000593 Rot= 1.000000 0.000198 -0.000018 0.000011 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706490 A.U. after 9 cycles NFock= 9 Conv=0.42D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000124713 -0.000064978 0.000051041 2 6 0.000034811 0.000025785 0.000020681 3 1 0.000011455 -0.000008486 -0.000002357 4 1 0.000004127 -0.000002018 -0.000010450 5 1 0.000000939 -0.000005772 0.000002296 6 6 0.000022998 -0.000005168 0.000003629 7 1 0.000003344 -0.000001904 -0.000001071 8 1 -0.000002474 -0.000005221 0.000005692 9 1 0.000004307 -0.000006721 0.000000447 10 6 0.000016579 -0.000007104 -0.000011960 11 1 -0.000003630 0.000026754 -0.000010475 12 1 0.000015843 0.000022109 0.000033195 13 1 -0.000015708 -0.000001975 0.000000469 14 6 -0.000029592 0.000128144 -0.000136233 15 1 0.000065369 -0.000028457 0.000021395 16 1 -0.000022845 0.000000769 0.000029796 17 8 -0.000017944 -0.000116910 -0.000068622 18 1 0.000037132 0.000051154 0.000072529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136233 RMS 0.000043020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093338 RMS 0.000022634 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= -1.04D-06 DEPred=-9.29D-07 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 5.0454D-01 4.2142D-02 Trust test= 1.11D+00 RLast= 1.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00275 0.00317 0.00329 0.00508 0.00762 Eigenvalues --- 0.04601 0.04948 0.05114 0.05543 0.05824 Eigenvalues --- 0.05855 0.05876 0.05893 0.05899 0.05928 Eigenvalues --- 0.06459 0.11437 0.13868 0.14430 0.14579 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.16283 0.16974 Eigenvalues --- 0.22137 0.25770 0.31486 0.32038 0.33089 Eigenvalues --- 0.34467 0.34639 0.34675 0.34726 0.34738 Eigenvalues --- 0.34743 0.34784 0.34809 0.34817 0.34966 Eigenvalues --- 0.35051 0.50048 0.54367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.07603721D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15768 -0.12622 -0.05034 0.01889 Iteration 1 RMS(Cart)= 0.00076264 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85242 -0.00005 0.00011 -0.00010 0.00001 2.85244 R2 2.84175 0.00003 0.00000 0.00015 0.00015 2.84190 R3 2.84284 0.00003 0.00005 0.00008 0.00014 2.84298 R4 2.93301 0.00009 -0.00018 0.00006 -0.00013 2.93288 R5 2.05989 0.00000 -0.00001 -0.00001 -0.00002 2.05986 R6 2.05737 0.00000 -0.00001 0.00000 -0.00001 2.05736 R7 2.06080 0.00000 0.00000 0.00000 -0.00001 2.06079 R8 2.06109 0.00000 0.00000 0.00000 0.00000 2.06108 R9 2.06131 0.00000 0.00000 -0.00001 -0.00001 2.06131 R10 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06012 R11 2.06213 0.00000 0.00000 -0.00001 -0.00001 2.06213 R12 2.05780 0.00001 0.00000 0.00004 0.00003 2.05783 R13 2.05987 0.00001 -0.00001 0.00002 0.00001 2.05988 R14 2.06742 0.00007 0.00003 0.00017 0.00020 2.06762 R15 2.06534 -0.00001 -0.00001 -0.00004 -0.00005 2.06529 R16 2.59642 -0.00007 0.00005 -0.00002 0.00003 2.59645 R17 1.82671 0.00008 0.00001 0.00012 0.00014 1.82685 A1 1.92198 0.00001 -0.00006 0.00011 0.00006 1.92203 A2 1.91282 0.00000 0.00001 -0.00007 -0.00006 1.91277 A3 1.89775 0.00001 0.00009 0.00014 0.00024 1.89799 A4 1.92234 0.00000 -0.00006 -0.00009 -0.00014 1.92220 A5 1.89242 -0.00001 -0.00007 0.00001 -0.00005 1.89237 A6 1.91625 -0.00001 0.00008 -0.00011 -0.00003 1.91622 A7 1.89744 -0.00002 0.00000 -0.00014 -0.00013 1.89730 A8 1.89316 0.00000 -0.00004 0.00001 -0.00003 1.89312 A9 1.89860 0.00000 -0.00001 -0.00006 -0.00007 1.89853 A10 1.93272 0.00001 0.00002 0.00015 0.00018 1.93290 A11 1.92054 0.00000 0.00002 0.00002 0.00004 1.92057 A12 1.92069 0.00000 0.00001 0.00001 0.00002 1.92071 A13 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A14 1.90709 0.00001 -0.00001 0.00002 0.00000 1.90710 A15 1.90004 0.00001 -0.00006 0.00008 0.00002 1.90006 A16 1.92148 0.00000 0.00002 -0.00003 -0.00002 1.92146 A17 1.91456 0.00000 0.00004 -0.00001 0.00003 1.91459 A18 1.91584 -0.00001 0.00003 -0.00006 -0.00003 1.91581 A19 1.90345 0.00000 0.00002 -0.00002 0.00000 1.90346 A20 1.89625 0.00006 0.00002 0.00032 0.00034 1.89659 A21 1.90060 -0.00002 0.00002 -0.00013 -0.00011 1.90049 A22 1.93040 -0.00003 0.00001 -0.00017 -0.00016 1.93025 A23 1.91473 0.00001 -0.00002 0.00010 0.00009 1.91482 A24 1.91799 -0.00002 -0.00005 -0.00011 -0.00016 1.91783 A25 1.85005 -0.00004 0.00012 -0.00027 -0.00014 1.84991 A26 1.83280 0.00000 0.00014 -0.00001 0.00014 1.83293 A27 1.92872 -0.00001 0.00007 0.00000 0.00007 1.92879 A28 1.92512 0.00002 -0.00005 0.00012 0.00007 1.92519 A29 2.00071 0.00003 -0.00008 0.00017 0.00008 2.00080 A30 1.91804 0.00001 -0.00018 -0.00003 -0.00021 1.91784 A31 1.94481 0.00001 -0.00012 0.00005 -0.00007 1.94474 D1 1.12455 0.00000 -0.00054 0.00076 0.00022 1.12477 D2 -3.05579 0.00000 -0.00053 0.00087 0.00034 -3.05545 D3 -0.96678 0.00000 -0.00055 0.00085 0.00030 -0.96648 D4 -0.99276 0.00000 -0.00044 0.00084 0.00040 -0.99236 D5 1.11009 0.00000 -0.00043 0.00095 0.00051 1.11060 D6 -3.08408 0.00000 -0.00046 0.00093 0.00048 -3.08361 D7 -3.08749 0.00000 -0.00060 0.00093 0.00033 -3.08716 D8 -0.98464 0.00001 -0.00059 0.00104 0.00044 -0.98419 D9 1.10437 0.00001 -0.00061 0.00102 0.00041 1.10478 D10 1.05951 0.00001 -0.00013 0.00044 0.00031 1.05982 D11 -3.12185 0.00001 -0.00012 0.00041 0.00029 -3.12156 D12 -1.02966 0.00001 -0.00013 0.00040 0.00027 -1.02939 D13 -3.11206 0.00001 -0.00019 0.00037 0.00019 -3.11187 D14 -1.01023 0.00001 -0.00018 0.00035 0.00017 -1.01007 D15 1.08196 0.00000 -0.00019 0.00033 0.00014 1.08210 D16 -1.01490 -0.00001 -0.00017 0.00019 0.00003 -1.01487 D17 1.08692 -0.00001 -0.00016 0.00016 0.00001 1.08693 D18 -3.10407 -0.00001 -0.00017 0.00015 -0.00002 -3.10409 D19 -3.13598 0.00000 0.00026 0.00074 0.00100 -3.13498 D20 -1.03054 0.00000 0.00030 0.00072 0.00101 -1.02953 D21 1.05818 0.00000 0.00026 0.00070 0.00096 1.05914 D22 1.03011 0.00000 0.00036 0.00070 0.00106 1.03117 D23 3.13556 0.00000 0.00039 0.00068 0.00107 3.13663 D24 -1.05891 0.00000 0.00036 0.00066 0.00102 -1.05789 D25 -1.05259 0.00001 0.00043 0.00080 0.00123 -1.05136 D26 1.05285 0.00001 0.00046 0.00078 0.00125 1.05410 D27 3.14157 0.00001 0.00043 0.00077 0.00119 -3.14042 D28 -3.07900 0.00000 0.00029 0.00026 0.00054 -3.07845 D29 -1.04077 0.00000 0.00035 0.00027 0.00062 -1.04015 D30 1.02667 0.00000 0.00026 0.00023 0.00049 1.02716 D31 -0.98935 0.00001 0.00023 0.00048 0.00072 -0.98864 D32 1.04887 0.00001 0.00030 0.00050 0.00079 1.04966 D33 3.11631 0.00001 0.00021 0.00045 0.00066 3.11697 D34 1.11159 0.00000 0.00017 0.00032 0.00049 1.11208 D35 -3.13337 0.00000 0.00024 0.00033 0.00057 -3.13280 D36 -1.06593 0.00000 0.00015 0.00029 0.00043 -1.06550 D37 1.82344 -0.00005 -0.00078 -0.00261 -0.00340 1.82005 D38 -0.26548 0.00000 -0.00094 -0.00238 -0.00332 -0.26880 D39 -2.44505 -0.00005 -0.00067 -0.00264 -0.00331 -2.44836 Item Value Threshold Converged? Maximum Force 0.000093 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.004768 0.000060 NO RMS Displacement 0.000762 0.000040 NO Predicted change in Energy=-2.383785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.288950 -0.112276 -0.017855 2 6 0 -2.798307 -0.122090 -0.004919 3 1 0 -3.137049 -0.557543 0.935191 4 1 0 -3.150718 0.903211 -0.104159 5 1 0 -3.152650 -0.722055 -0.843805 6 6 0 -0.762223 -1.520818 -0.003945 7 1 0 -1.116672 -2.043692 -0.893072 8 1 0 0.328264 -1.497242 0.007124 9 1 0 -1.129192 -2.025578 0.889931 10 6 0 -0.779070 0.643110 1.179122 11 1 0 0.311922 0.650595 1.157549 12 1 0 -1.169896 1.658861 1.142644 13 1 0 -1.125469 0.144893 2.084647 14 6 0 -0.805789 0.579266 -1.320572 15 1 0 0.285702 0.503410 -1.315144 16 1 0 -1.223710 -0.021791 -2.132061 17 8 0 -1.290379 1.862944 -1.392436 18 1 0 -0.603340 2.511704 -1.188354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509444 0.000000 3 H 2.126507 1.090033 0.000000 4 H 2.122462 1.088708 1.792829 0.000000 5 H 2.127769 1.090525 1.786654 1.785656 0.000000 6 C 1.503870 2.470238 2.729409 3.404536 2.656601 7 H 2.127453 2.703566 3.103725 3.666602 2.427830 8 H 2.129351 3.415645 3.708469 4.228224 3.666300 9 H 2.123752 2.685138 2.487703 3.694941 2.966378 10 C 1.504440 2.462682 2.657280 2.709092 3.404378 11 H 2.127519 3.409090 3.661208 3.693995 4.229993 12 H 2.120816 2.672155 2.970720 2.459509 3.680496 13 H 2.124471 2.689973 2.420976 3.076939 3.665637 14 C 1.552013 2.488568 3.437379 2.661446 2.725527 15 H 2.131092 3.408672 4.231412 3.665421 3.680514 16 H 2.117147 2.648424 3.654577 2.946418 2.422970 17 O 2.406443 2.852965 3.832336 2.457968 3.232842 18 H 2.953879 3.627019 4.511031 3.201853 4.132178 6 7 8 9 10 6 C 0.000000 7 H 1.090678 0.000000 8 H 1.090798 1.787960 0.000000 9 H 1.090167 1.783140 1.784003 0.000000 10 C 2.466275 3.409820 2.679715 2.707048 0.000000 11 H 2.686613 3.674930 2.436586 3.051283 1.091231 12 H 3.404589 4.225622 3.673538 3.693320 1.088957 13 H 2.696064 3.695511 3.020935 2.477560 1.090040 14 C 2.479063 2.675689 2.713068 3.431636 2.500652 15 H 2.629617 2.938116 2.398502 3.641436 2.715625 16 H 2.643658 2.373739 3.026829 3.627194 3.406425 17 O 3.695497 3.942252 3.983670 4.511739 2.891772 18 H 4.205865 4.593728 4.285873 5.018238 3.021170 11 12 13 14 15 11 H 0.000000 12 H 1.792375 0.000000 13 H 1.783631 1.783660 0.000000 14 C 2.719458 2.713952 3.447665 0.000000 15 H 2.477208 3.081324 3.698448 1.094137 0.000000 16 H 3.692127 3.681194 4.221145 1.092905 1.794857 17 O 3.246472 2.546134 3.881881 1.373981 2.082868 18 H 3.131244 2.545953 4.072708 1.947508 2.199936 16 17 18 16 H 0.000000 17 O 2.025764 0.000000 18 H 2.773813 0.966727 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5530882 2.6809069 2.6744600 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9190850938 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 off. 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= 0.000040 -0.000091 -0.000124 Rot= 1.000000 0.000033 0.000025 0.000034 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706832 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000093597 -0.000093067 0.000115335 2 6 0.000071831 0.000011464 -0.000001097 3 1 -0.000008159 -0.000001760 -0.000000302 4 1 -0.000001399 0.000000993 -0.000002823 5 1 -0.000007738 -0.000006982 0.000001963 6 6 0.000007554 0.000017345 0.000005998 7 1 -0.000000496 0.000000039 -0.000002730 8 1 -0.000001591 -0.000000495 0.000005138 9 1 -0.000000899 -0.000006859 -0.000000318 10 6 0.000007042 -0.000015068 -0.000012138 11 1 0.000001105 0.000010123 -0.000003273 12 1 0.000001914 0.000004190 0.000005585 13 1 -0.000004406 -0.000000150 0.000001100 14 6 0.000012252 0.000178994 -0.000122838 15 1 0.000002073 -0.000013353 0.000008361 16 1 -0.000021302 0.000001182 0.000022423 17 8 0.000042053 -0.000099568 -0.000054276 18 1 -0.000006236 0.000012972 0.000033890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178994 RMS 0.000043413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138872 RMS 0.000020543 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.42D-07 DEPred=-2.38D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.06D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00243 0.00305 0.00330 0.00492 0.00535 Eigenvalues --- 0.04581 0.04874 0.05165 0.05627 0.05824 Eigenvalues --- 0.05851 0.05877 0.05892 0.05907 0.05927 Eigenvalues --- 0.06454 0.10999 0.13740 0.14431 0.14664 Eigenvalues --- 0.15721 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.16432 0.17163 Eigenvalues --- 0.21964 0.27415 0.31428 0.32543 0.33101 Eigenvalues --- 0.34466 0.34673 0.34725 0.34730 0.34741 Eigenvalues --- 0.34782 0.34796 0.34812 0.34955 0.35052 Eigenvalues --- 0.37058 0.49969 0.55229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.49210936D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79950 -0.76504 -0.08349 0.03018 0.01885 Iteration 1 RMS(Cart)= 0.00093502 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85244 -0.00005 -0.00001 -0.00012 -0.00013 2.85230 R2 2.84190 -0.00001 0.00010 -0.00004 0.00006 2.84196 R3 2.84298 -0.00001 0.00013 -0.00006 0.00008 2.84306 R4 2.93288 0.00014 0.00002 0.00045 0.00047 2.93335 R5 2.05986 0.00000 -0.00002 0.00001 -0.00001 2.05986 R6 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R7 2.06079 0.00000 0.00000 0.00002 0.00001 2.06081 R8 2.06108 0.00000 0.00000 0.00001 0.00001 2.06109 R9 2.06131 0.00000 -0.00001 0.00000 -0.00001 2.06130 R10 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R11 2.06213 0.00000 -0.00001 0.00001 0.00000 2.06213 R12 2.05783 0.00000 0.00003 0.00000 0.00003 2.05786 R13 2.05988 0.00000 0.00001 0.00000 0.00001 2.05989 R14 2.06762 0.00000 0.00019 -0.00007 0.00012 2.06774 R15 2.06529 -0.00001 -0.00004 -0.00003 -0.00008 2.06522 R16 2.59645 -0.00009 -0.00003 -0.00015 -0.00018 2.59627 R17 1.82685 0.00001 0.00013 -0.00002 0.00011 1.82695 A1 1.92203 0.00000 0.00006 0.00001 0.00007 1.92210 A2 1.91277 0.00000 -0.00002 0.00004 0.00001 1.91278 A3 1.89799 0.00000 0.00022 -0.00005 0.00017 1.89816 A4 1.92220 0.00000 -0.00013 -0.00006 -0.00019 1.92200 A5 1.89237 0.00000 -0.00009 0.00003 -0.00006 1.89231 A6 1.91622 0.00000 -0.00003 0.00003 0.00000 1.91622 A7 1.89730 0.00001 -0.00009 0.00010 0.00001 1.89731 A8 1.89312 0.00000 -0.00004 -0.00003 -0.00006 1.89306 A9 1.89853 0.00001 -0.00004 0.00006 0.00002 1.89854 A10 1.93290 0.00000 0.00013 -0.00004 0.00010 1.93300 A11 1.92057 -0.00001 0.00001 -0.00007 -0.00006 1.92051 A12 1.92071 0.00000 0.00002 -0.00003 -0.00001 1.92071 A13 1.90461 0.00000 0.00000 -0.00006 -0.00005 1.90456 A14 1.90710 0.00000 0.00001 -0.00002 -0.00001 1.90709 A15 1.90006 0.00001 0.00000 0.00004 0.00004 1.90010 A16 1.92146 0.00000 -0.00001 0.00002 0.00002 1.92148 A17 1.91459 0.00000 0.00002 -0.00001 0.00002 1.91461 A18 1.91581 0.00000 -0.00003 0.00002 -0.00001 1.91580 A19 1.90346 0.00000 0.00001 0.00003 0.00005 1.90350 A20 1.89659 0.00001 0.00031 -0.00009 0.00022 1.89681 A21 1.90049 0.00000 -0.00009 0.00004 -0.00005 1.90044 A22 1.93025 -0.00001 -0.00016 0.00002 -0.00014 1.93011 A23 1.91482 0.00000 0.00008 0.00002 0.00009 1.91491 A24 1.91783 0.00000 -0.00014 -0.00002 -0.00017 1.91766 A25 1.84991 -0.00003 -0.00015 -0.00002 -0.00017 1.84974 A26 1.83293 -0.00002 0.00011 -0.00016 -0.00006 1.83288 A27 1.92879 0.00004 0.00000 0.00042 0.00042 1.92921 A28 1.92519 0.00002 0.00009 0.00003 0.00012 1.92531 A29 2.00080 0.00001 0.00011 0.00004 0.00016 2.00095 A30 1.91784 -0.00001 -0.00016 -0.00031 -0.00047 1.91737 A31 1.94474 0.00002 -0.00009 0.00011 0.00003 1.94477 D1 1.12477 0.00000 0.00007 0.00053 0.00060 1.12537 D2 -3.05545 0.00000 0.00016 0.00053 0.00069 -3.05476 D3 -0.96648 0.00000 0.00014 0.00052 0.00066 -0.96582 D4 -0.99236 0.00000 0.00022 0.00057 0.00079 -0.99157 D5 1.11060 0.00000 0.00030 0.00057 0.00088 1.11148 D6 -3.08361 0.00000 0.00028 0.00056 0.00085 -3.08276 D7 -3.08716 0.00000 0.00013 0.00054 0.00067 -3.08648 D8 -0.98419 0.00000 0.00022 0.00054 0.00076 -0.98343 D9 1.10478 0.00000 0.00020 0.00053 0.00073 1.10551 D10 1.05982 0.00000 0.00038 0.00053 0.00091 1.06073 D11 -3.12156 0.00000 0.00037 0.00051 0.00088 -3.12067 D12 -1.02939 0.00000 0.00035 0.00054 0.00089 -1.02850 D13 -3.11187 0.00000 0.00030 0.00054 0.00084 -3.11103 D14 -1.01007 0.00000 0.00030 0.00053 0.00082 -1.00924 D15 1.08210 0.00000 0.00027 0.00056 0.00083 1.08293 D16 -1.01487 0.00000 0.00013 0.00056 0.00069 -1.01418 D17 1.08693 0.00000 0.00013 0.00055 0.00067 1.08760 D18 -3.10409 0.00000 0.00010 0.00058 0.00068 -3.10341 D19 -3.13498 0.00001 0.00110 0.00038 0.00148 -3.13350 D20 -1.02953 0.00000 0.00110 0.00037 0.00147 -1.02806 D21 1.05914 0.00000 0.00106 0.00031 0.00137 1.06051 D22 1.03117 0.00000 0.00113 0.00038 0.00150 1.03268 D23 3.13663 0.00000 0.00113 0.00037 0.00150 3.13812 D24 -1.05789 0.00000 0.00108 0.00031 0.00139 -1.05650 D25 -1.05136 0.00000 0.00134 0.00036 0.00170 -1.04966 D26 1.05410 0.00000 0.00134 0.00035 0.00169 1.05579 D27 -3.14042 0.00000 0.00129 0.00029 0.00159 -3.13883 D28 -3.07845 0.00000 0.00020 0.00045 0.00065 -3.07780 D29 -1.04015 0.00000 0.00029 0.00039 0.00068 -1.03947 D30 1.02716 -0.00001 0.00016 0.00015 0.00031 1.02747 D31 -0.98864 0.00001 0.00035 0.00045 0.00080 -0.98784 D32 1.04966 0.00000 0.00044 0.00040 0.00083 1.05050 D33 3.11697 0.00000 0.00031 0.00015 0.00046 3.11743 D34 1.11208 0.00000 0.00012 0.00041 0.00053 1.11261 D35 -3.13280 0.00000 0.00020 0.00036 0.00056 -3.13224 D36 -1.06550 -0.00001 0.00007 0.00012 0.00019 -1.06531 D37 1.82005 -0.00002 -0.00255 -0.00171 -0.00426 1.81579 D38 -0.26880 -0.00001 -0.00243 -0.00203 -0.00446 -0.27326 D39 -2.44836 -0.00003 -0.00251 -0.00185 -0.00436 -2.45272 Item Value Threshold Converged? Maximum Force 0.000139 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.004730 0.000060 NO RMS Displacement 0.000935 0.000040 NO Predicted change in Energy=-2.154509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.289108 -0.112234 -0.018009 2 6 0 -2.798392 -0.122043 -0.004917 3 1 0 -3.137053 -0.556714 0.935579 4 1 0 -3.150754 0.903184 -0.105066 5 1 0 -3.152836 -0.722752 -0.843235 6 6 0 -0.762268 -1.520764 -0.003836 7 1 0 -1.116042 -2.043538 -0.893294 8 1 0 0.328205 -1.497090 0.008027 9 1 0 -1.129828 -2.025668 0.889719 10 6 0 -0.779069 0.643215 1.178910 11 1 0 0.311898 0.652011 1.156448 12 1 0 -1.170994 1.658594 1.143436 13 1 0 -1.124231 0.144202 2.084474 14 6 0 -0.805752 0.579176 -1.321020 15 1 0 0.285748 0.502540 -1.315698 16 1 0 -1.224285 -0.021578 -2.132364 17 8 0 -1.289604 1.863000 -1.393419 18 1 0 -0.603163 2.511368 -1.185851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509373 0.000000 3 H 2.126452 1.090029 0.000000 4 H 2.122353 1.088706 1.792884 0.000000 5 H 2.127725 1.090531 1.786616 1.785655 0.000000 6 C 1.503901 2.470268 2.729743 3.404503 2.656357 7 H 2.127443 2.704008 3.104820 3.666678 2.428067 8 H 2.129368 3.415631 3.708460 4.228152 3.666319 9 H 2.123811 2.684823 2.487747 3.694851 2.965348 10 C 1.504480 2.462668 2.656903 2.709441 3.404366 11 H 2.127590 3.409081 3.661293 3.693842 4.230022 12 H 2.121022 2.671667 2.969206 2.459441 3.680403 13 H 2.124472 2.690587 2.421301 3.078463 3.665833 14 C 1.552262 2.488866 3.437652 2.661308 2.726187 15 H 2.131224 3.408838 4.231529 3.665473 3.680818 16 H 2.117290 2.648384 3.654767 2.945573 2.423387 17 O 2.406928 2.853905 3.833056 2.458654 3.234261 18 H 2.952569 3.626085 4.509346 3.200715 4.132524 6 7 8 9 10 6 C 0.000000 7 H 1.090682 0.000000 8 H 1.090794 1.787970 0.000000 9 H 1.090169 1.783156 1.783995 0.000000 10 C 2.466166 3.409726 2.679166 2.707324 0.000000 11 H 2.687200 3.675112 2.436755 3.052816 1.091233 12 H 3.404644 4.225763 3.673567 3.693218 1.088971 13 H 2.695212 3.695048 3.019114 2.477057 1.090045 14 C 2.479236 2.675418 2.713504 3.431852 2.500893 15 H 2.629273 2.936998 2.398452 3.641368 2.716007 16 H 2.644173 2.373886 3.027975 3.627435 3.406568 17 O 3.695792 3.942244 3.983913 4.512205 2.892300 18 H 4.204826 4.593018 4.284919 5.016978 3.018781 11 12 13 14 15 11 H 0.000000 12 H 1.792302 0.000000 13 H 1.783696 1.783570 0.000000 14 C 2.718878 2.715159 3.447902 0.000000 15 H 2.476799 3.083163 3.698327 1.094200 0.000000 16 H 3.691865 3.681940 4.221282 1.092865 1.794950 17 O 3.245478 2.547839 3.882958 1.373885 2.082937 18 H 3.127445 2.544648 4.070629 1.947481 2.200549 16 17 18 16 H 0.000000 17 O 2.025324 0.000000 18 H 2.774436 0.966783 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528044 2.6804522 2.6739790 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9070979547 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 off. 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= 0.000091 -0.000110 -0.000225 Rot= 1.000000 0.000062 0.000024 0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394707109 A.U. after 9 cycles NFock= 9 Conv=0.20D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000027762 -0.000076555 0.000128513 2 6 0.000071274 0.000007190 -0.000026020 3 1 -0.000014156 0.000004744 0.000004617 4 1 -0.000010936 0.000004593 0.000002638 5 1 -0.000006744 -0.000003072 0.000001293 6 6 -0.000002351 0.000030149 -0.000011578 7 1 0.000000515 -0.000004608 0.000000145 8 1 -0.000000373 -0.000001641 0.000001111 9 1 -0.000003044 -0.000003761 -0.000001183 10 6 -0.000010295 -0.000001340 -0.000027235 11 1 0.000000694 -0.000007641 0.000003380 12 1 -0.000005513 -0.000000248 -0.000011598 13 1 0.000004068 0.000000787 0.000001559 14 6 0.000018322 0.000147175 -0.000101557 15 1 -0.000035126 -0.000003662 0.000010511 16 1 -0.000012919 -0.000018334 0.000016261 17 8 0.000067146 -0.000061463 0.000003984 18 1 -0.000032800 -0.000012315 0.000005157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147175 RMS 0.000037416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081168 RMS 0.000016230 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-07 DEPred=-2.15D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.64D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00222 0.00303 0.00340 0.00430 0.00521 Eigenvalues --- 0.04569 0.05005 0.05333 0.05649 0.05825 Eigenvalues --- 0.05843 0.05876 0.05892 0.05910 0.05966 Eigenvalues --- 0.06453 0.10421 0.13821 0.14430 0.14681 Eigenvalues --- 0.15496 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16142 0.16819 0.17525 Eigenvalues --- 0.21632 0.24390 0.31345 0.32596 0.33047 Eigenvalues --- 0.34475 0.34676 0.34726 0.34730 0.34743 Eigenvalues --- 0.34782 0.34796 0.34814 0.34965 0.35057 Eigenvalues --- 0.38118 0.49030 0.56876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.83715545D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49798 -0.53382 -0.10551 0.11075 0.03059 Iteration 1 RMS(Cart)= 0.00050041 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85230 -0.00004 -0.00018 -0.00002 -0.00019 2.85211 R2 2.84196 -0.00002 0.00001 -0.00008 -0.00007 2.84189 R3 2.84306 -0.00004 -0.00001 -0.00007 -0.00007 2.84298 R4 2.93335 0.00008 0.00046 0.00011 0.00056 2.93392 R5 2.05986 0.00001 0.00001 0.00001 0.00002 2.05987 R6 2.05736 0.00001 0.00000 0.00002 0.00003 2.05738 R7 2.06081 0.00000 0.00001 0.00000 0.00001 2.06082 R8 2.06109 0.00000 0.00001 0.00001 0.00001 2.06110 R9 2.06130 0.00000 -0.00001 0.00000 0.00000 2.06130 R10 2.06012 0.00000 0.00001 0.00000 0.00001 2.06013 R11 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R12 2.05786 0.00000 0.00001 0.00001 0.00002 2.05788 R13 2.05989 0.00000 0.00001 -0.00001 0.00000 2.05989 R14 2.06774 -0.00003 0.00004 -0.00008 -0.00004 2.06770 R15 2.06522 0.00000 -0.00003 0.00001 -0.00002 2.06519 R16 2.59627 -0.00008 -0.00016 -0.00015 -0.00030 2.59596 R17 1.82695 -0.00003 0.00004 -0.00005 -0.00001 1.82695 A1 1.92210 0.00000 0.00009 0.00005 0.00014 1.92225 A2 1.91278 0.00000 0.00001 0.00006 0.00007 1.91285 A3 1.89816 -0.00001 0.00002 -0.00017 -0.00015 1.89801 A4 1.92200 0.00000 -0.00005 0.00015 0.00010 1.92210 A5 1.89231 0.00000 0.00001 -0.00008 -0.00007 1.89224 A6 1.91622 0.00000 -0.00007 -0.00002 -0.00010 1.91613 A7 1.89731 0.00002 0.00001 0.00011 0.00012 1.89744 A8 1.89306 0.00001 0.00001 0.00002 0.00003 1.89309 A9 1.89854 0.00001 0.00003 0.00004 0.00007 1.89862 A10 1.93300 -0.00001 0.00002 -0.00011 -0.00009 1.93291 A11 1.92051 -0.00001 -0.00006 -0.00003 -0.00009 1.92042 A12 1.92071 -0.00001 -0.00001 -0.00003 -0.00003 1.92067 A13 1.90456 0.00000 -0.00002 0.00004 0.00002 1.90458 A14 1.90709 0.00000 0.00001 0.00002 0.00003 1.90711 A15 1.90010 0.00000 0.00007 -0.00008 -0.00001 1.90009 A16 1.92148 0.00000 0.00000 0.00000 0.00000 1.92147 A17 1.91461 0.00000 -0.00002 -0.00001 -0.00004 1.91457 A18 1.91580 0.00000 -0.00003 0.00003 0.00000 1.91580 A19 1.90350 0.00000 0.00001 0.00001 0.00002 1.90352 A20 1.89681 -0.00002 0.00010 -0.00009 0.00001 1.89682 A21 1.90044 0.00001 -0.00004 0.00008 0.00004 1.90048 A22 1.93011 0.00001 -0.00009 0.00007 -0.00002 1.93009 A23 1.91491 0.00000 0.00006 -0.00007 -0.00001 1.91490 A24 1.91766 0.00001 -0.00004 0.00000 -0.00004 1.91762 A25 1.84974 -0.00001 -0.00021 -0.00002 -0.00023 1.84951 A26 1.83288 -0.00002 -0.00016 -0.00006 -0.00022 1.83266 A27 1.92921 0.00000 0.00013 -0.00006 0.00007 1.92928 A28 1.92531 0.00001 0.00011 0.00007 0.00019 1.92550 A29 2.00095 0.00001 0.00015 0.00001 0.00017 2.00112 A30 1.91737 0.00001 -0.00005 0.00004 -0.00001 1.91736 A31 1.94477 0.00002 0.00011 0.00001 0.00012 1.94489 D1 1.12537 0.00001 0.00069 0.00003 0.00072 1.12609 D2 -3.05476 0.00000 0.00072 -0.00003 0.00069 -3.05407 D3 -0.96582 0.00000 0.00073 -0.00002 0.00071 -0.96510 D4 -0.99157 0.00000 0.00069 -0.00022 0.00046 -0.99111 D5 1.11148 -0.00001 0.00072 -0.00028 0.00044 1.11192 D6 -3.08276 -0.00001 0.00073 -0.00027 0.00046 -3.08230 D7 -3.08648 0.00001 0.00076 -0.00013 0.00063 -3.08585 D8 -0.98343 0.00000 0.00080 -0.00019 0.00061 -0.98283 D9 1.10551 0.00000 0.00080 -0.00018 0.00062 1.10614 D10 1.06073 -0.00001 0.00057 -0.00009 0.00048 1.06121 D11 -3.12067 -0.00001 0.00056 -0.00005 0.00051 -3.12016 D12 -1.02850 -0.00001 0.00057 -0.00005 0.00052 -1.02798 D13 -3.11103 0.00000 0.00061 0.00012 0.00073 -3.11030 D14 -1.00924 0.00000 0.00060 0.00015 0.00075 -1.00849 D15 1.08293 0.00001 0.00061 0.00015 0.00076 1.08369 D16 -1.01418 0.00000 0.00050 0.00013 0.00063 -1.01356 D17 1.08760 0.00001 0.00048 0.00017 0.00065 1.08825 D18 -3.10341 0.00001 0.00050 0.00017 0.00066 -3.10275 D19 -3.13350 0.00001 0.00057 -0.00013 0.00044 -3.13307 D20 -1.02806 0.00001 0.00053 -0.00009 0.00043 -1.02762 D21 1.06051 0.00001 0.00051 -0.00010 0.00041 1.06092 D22 1.03268 0.00000 0.00049 -0.00033 0.00015 1.03283 D23 3.13812 0.00000 0.00044 -0.00029 0.00015 3.13827 D24 -1.05650 0.00000 0.00043 -0.00030 0.00013 -1.05637 D25 -1.04966 -0.00001 0.00055 -0.00032 0.00023 -1.04943 D26 1.05579 -0.00001 0.00051 -0.00028 0.00023 1.05602 D27 -3.13883 -0.00001 0.00049 -0.00028 0.00021 -3.13862 D28 -3.07780 0.00000 0.00025 0.00003 0.00027 -3.07753 D29 -1.03947 0.00000 0.00021 0.00007 0.00028 -1.03919 D30 1.02747 0.00000 0.00012 0.00006 0.00018 1.02765 D31 -0.98784 0.00000 0.00037 -0.00005 0.00032 -0.98752 D32 1.05050 0.00000 0.00033 0.00000 0.00033 1.05082 D33 3.11743 0.00000 0.00024 -0.00002 0.00022 3.11766 D34 1.11261 0.00001 0.00027 0.00007 0.00034 1.11295 D35 -3.13224 0.00000 0.00023 0.00012 0.00035 -3.13190 D36 -1.06531 0.00000 0.00014 0.00010 0.00024 -1.06507 D37 1.81579 0.00000 -0.00121 -0.00101 -0.00222 1.81357 D38 -0.27326 0.00001 -0.00113 -0.00096 -0.00209 -0.27535 D39 -2.45272 -0.00002 -0.00136 -0.00110 -0.00246 -2.45517 Item Value Threshold Converged? Maximum Force 0.000081 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.002953 0.000060 NO RMS Displacement 0.000500 0.000040 NO Predicted change in Energy=-7.718043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.289136 -0.112317 -0.017959 2 6 0 -2.798320 -0.122007 -0.004936 3 1 0 -3.137187 -0.556019 0.935800 4 1 0 -3.150640 0.903184 -0.105757 5 1 0 -3.152841 -0.723230 -0.842862 6 6 0 -0.762219 -1.520777 -0.003845 7 1 0 -1.115508 -2.043396 -0.893596 8 1 0 0.328244 -1.497059 0.008591 9 1 0 -1.130225 -2.025917 0.889399 10 6 0 -0.779009 0.643295 1.178773 11 1 0 0.311952 0.652355 1.156077 12 1 0 -1.171177 1.658593 1.143343 13 1 0 -1.123846 0.144289 2.084467 14 6 0 -0.805798 0.579181 -1.321286 15 1 0 0.285653 0.502168 -1.315981 16 1 0 -1.224750 -0.021566 -2.132404 17 8 0 -1.289362 1.862943 -1.393651 18 1 0 -0.603356 2.511191 -1.184289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509271 0.000000 3 H 2.126457 1.090038 0.000000 4 H 2.122297 1.088719 1.792845 0.000000 5 H 2.127693 1.090538 1.786573 1.785651 0.000000 6 C 1.503862 2.470277 2.730232 3.404486 2.656145 7 H 2.127429 2.704313 3.105829 3.666713 2.428197 8 H 2.129351 3.415605 3.708705 4.228105 3.666298 9 H 2.123774 2.684632 2.488102 3.694867 2.964574 10 C 1.504442 2.462615 2.656764 2.709648 3.404332 11 H 2.127573 3.409014 3.661318 3.693870 4.229986 12 H 2.121004 2.671456 2.968632 2.459505 3.680365 13 H 2.124468 2.690796 2.421448 3.079106 3.665879 14 C 1.552561 2.488892 3.437803 2.660972 2.726495 15 H 2.131294 3.408713 4.231562 3.665183 3.680854 16 H 2.117371 2.648081 3.654714 2.944743 2.423383 17 O 2.407110 2.854034 3.833037 2.458488 3.234843 18 H 2.951849 3.625254 4.508087 3.199620 4.132544 6 7 8 9 10 6 C 0.000000 7 H 1.090688 0.000000 8 H 1.090792 1.787972 0.000000 9 H 1.090174 1.783141 1.783997 0.000000 10 C 2.466186 3.409729 2.678890 2.707727 0.000000 11 H 2.687334 3.675034 2.436590 3.053545 1.091234 12 H 3.404656 4.225748 3.673427 3.693478 1.088982 13 H 2.695231 3.695253 3.018585 2.477504 1.090046 14 C 2.479390 2.675210 2.713927 3.432043 2.501025 15 H 2.629077 2.936249 2.398586 3.641377 2.716103 16 H 2.644303 2.373685 3.028652 3.627348 3.406555 17 O 3.695809 3.942051 3.984037 4.512302 2.892294 18 H 4.204219 4.592501 4.284497 5.016285 3.017275 11 12 13 14 15 11 H 0.000000 12 H 1.792302 0.000000 13 H 1.783691 1.783555 0.000000 14 C 2.718832 2.715332 3.448107 0.000000 15 H 2.476755 3.083496 3.698352 1.094178 0.000000 16 H 3.691846 3.681891 4.221338 1.092853 1.795038 17 O 3.245125 2.547953 3.883101 1.373724 2.082886 18 H 3.125759 2.543071 4.069139 1.947412 2.200876 16 17 18 16 H 0.000000 17 O 2.025168 0.000000 18 H 2.774871 0.966779 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5527576 2.6804518 2.6739078 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9072477446 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 off. 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= 0.000072 -0.000053 -0.000115 Rot= 1.000000 0.000019 0.000000 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394707221 A.U. after 8 cycles NFock= 8 Conv=0.65D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000010932 -0.000036786 0.000055803 2 6 0.000021674 -0.000001040 -0.000013442 3 1 -0.000005825 0.000002734 0.000004592 4 1 -0.000005280 -0.000000654 0.000002886 5 1 -0.000000665 -0.000000214 0.000000534 6 6 -0.000011230 0.000019712 0.000002127 7 1 -0.000000524 -0.000001612 0.000002182 8 1 0.000000253 -0.000000561 -0.000000663 9 1 0.000000959 -0.000005655 0.000000111 10 6 -0.000011677 -0.000000942 -0.000021116 11 1 0.000001442 -0.000009394 0.000004522 12 1 -0.000005903 -0.000005851 -0.000006926 13 1 0.000003393 0.000000269 0.000002323 14 6 0.000005678 0.000056524 -0.000019286 15 1 -0.000019019 0.000001382 -0.000003070 16 1 -0.000001939 -0.000005764 0.000004200 17 8 0.000037688 -0.000003652 -0.000007296 18 1 -0.000019958 -0.000008493 -0.000007479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056524 RMS 0.000015376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045977 RMS 0.000009157 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.13D-07 DEPred=-7.72D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.96D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00235 0.00313 0.00330 0.00420 0.00522 Eigenvalues --- 0.04476 0.05039 0.05208 0.05650 0.05827 Eigenvalues --- 0.05863 0.05873 0.05891 0.05914 0.05976 Eigenvalues --- 0.06494 0.09214 0.13883 0.14429 0.14650 Eigenvalues --- 0.15297 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16040 0.16146 0.16896 0.17267 Eigenvalues --- 0.20335 0.24729 0.31369 0.32546 0.33175 Eigenvalues --- 0.34475 0.34676 0.34726 0.34732 0.34745 Eigenvalues --- 0.34784 0.34797 0.34816 0.34993 0.35059 Eigenvalues --- 0.36760 0.48615 0.55896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.56292103D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15054 0.10767 -0.62200 0.32125 0.04254 Iteration 1 RMS(Cart)= 0.00011514 RMS(Int)= 0.00000002 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 2.85211 -0.00001 -0.00009 0.00002 -0.00007 2.85203 R2 2.84189 -0.00001 -0.00005 -0.00002 -0.00007 2.84182 R3 2.84298 -0.00003 -0.00005 -0.00005 -0.00010 2.84288 R4 2.93392 0.00005 0.00030 0.00002 0.00032 2.93423 R5 2.05987 0.00000 0.00001 0.00001 0.00002 2.05989 R6 2.05738 0.00000 0.00001 0.00000 0.00001 2.05739 R7 2.06082 0.00000 0.00001 -0.00001 0.00000 2.06082 R8 2.06110 0.00000 0.00001 0.00000 0.00000 2.06110 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06013 0.00000 0.00001 0.00000 0.00001 2.06014 R11 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05788 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.06770 -0.00002 -0.00005 0.00001 -0.00005 2.06765 R15 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R16 2.59596 -0.00002 -0.00012 0.00000 -0.00011 2.59585 R17 1.82695 -0.00002 -0.00003 0.00000 -0.00003 1.82692 A1 1.92225 0.00000 0.00003 -0.00002 0.00001 1.92226 A2 1.91285 0.00000 0.00003 -0.00002 0.00002 1.91287 A3 1.89801 -0.00001 -0.00008 -0.00001 -0.00009 1.89792 A4 1.92210 0.00000 0.00003 0.00003 0.00006 1.92216 A5 1.89224 0.00000 0.00001 0.00000 0.00001 1.89225 A6 1.91613 0.00000 -0.00002 0.00001 -0.00001 1.91612 A7 1.89744 0.00000 0.00007 -0.00002 0.00005 1.89749 A8 1.89309 0.00001 0.00001 0.00004 0.00005 1.89314 A9 1.89862 0.00000 0.00004 -0.00002 0.00002 1.89864 A10 1.93291 -0.00001 -0.00006 -0.00002 -0.00008 1.93282 A11 1.92042 0.00000 -0.00005 0.00002 -0.00002 1.92040 A12 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A13 1.90458 0.00000 -0.00001 0.00002 0.00001 1.90459 A14 1.90711 0.00000 0.00000 0.00001 0.00001 1.90713 A15 1.90009 0.00001 0.00002 0.00003 0.00005 1.90014 A16 1.92147 0.00000 0.00001 -0.00002 -0.00002 1.92146 A17 1.91457 0.00000 -0.00002 -0.00002 -0.00004 1.91453 A18 1.91580 0.00000 0.00000 -0.00001 -0.00001 1.91579 A19 1.90352 0.00000 0.00001 -0.00001 0.00000 1.90353 A20 1.89682 -0.00001 -0.00007 0.00003 -0.00004 1.89678 A21 1.90048 0.00001 0.00003 0.00000 0.00003 1.90050 A22 1.93009 0.00001 0.00002 0.00005 0.00007 1.93016 A23 1.91490 0.00000 0.00000 -0.00005 -0.00006 1.91484 A24 1.91762 0.00000 0.00002 -0.00002 0.00000 1.91762 A25 1.84951 0.00000 -0.00006 0.00000 -0.00006 1.84945 A26 1.83266 -0.00002 -0.00013 -0.00003 -0.00016 1.83249 A27 1.92928 0.00004 0.00008 0.00007 0.00015 1.92943 A28 1.92550 0.00000 0.00004 -0.00002 0.00002 1.92552 A29 2.00112 -0.00001 0.00005 -0.00002 0.00003 2.00115 A30 1.91736 -0.00001 0.00000 0.00001 0.00001 1.91736 A31 1.94489 0.00001 0.00008 0.00003 0.00010 1.94499 D1 1.12609 0.00000 0.00029 -0.00007 0.00022 1.12631 D2 -3.05407 0.00000 0.00026 -0.00009 0.00018 -3.05389 D3 -0.96510 0.00000 0.00028 -0.00007 0.00020 -0.96490 D4 -0.99111 0.00000 0.00021 -0.00009 0.00012 -0.99099 D5 1.11192 0.00000 0.00019 -0.00011 0.00008 1.11200 D6 -3.08230 0.00000 0.00020 -0.00009 0.00011 -3.08219 D7 -3.08585 0.00000 0.00026 -0.00009 0.00018 -3.08568 D8 -0.98283 0.00000 0.00024 -0.00011 0.00014 -0.98269 D9 1.10614 0.00000 0.00026 -0.00009 0.00016 1.10630 D10 1.06121 0.00000 0.00021 -0.00029 -0.00008 1.06113 D11 -3.12016 0.00000 0.00021 -0.00030 -0.00009 -3.12025 D12 -1.02798 0.00000 0.00023 -0.00029 -0.00006 -1.02804 D13 -3.11030 0.00000 0.00029 -0.00030 -0.00001 -3.11031 D14 -1.00849 0.00000 0.00029 -0.00031 -0.00002 -1.00851 D15 1.08369 0.00000 0.00031 -0.00030 0.00001 1.08370 D16 -1.01356 0.00000 0.00028 -0.00027 0.00002 -1.01354 D17 1.08825 0.00000 0.00029 -0.00028 0.00001 1.08827 D18 -3.10275 0.00000 0.00030 -0.00027 0.00004 -3.10271 D19 -3.13307 0.00000 0.00002 -0.00021 -0.00019 -3.13326 D20 -1.02762 0.00000 0.00000 -0.00013 -0.00013 -1.02775 D21 1.06092 0.00000 0.00000 -0.00014 -0.00014 1.06078 D22 1.03283 0.00000 -0.00006 -0.00019 -0.00026 1.03257 D23 3.13827 0.00000 -0.00008 -0.00012 -0.00020 3.13808 D24 -1.05637 0.00000 -0.00008 -0.00013 -0.00021 -1.05657 D25 -1.04943 -0.00001 -0.00007 -0.00022 -0.00030 -1.04972 D26 1.05602 0.00000 -0.00009 -0.00015 -0.00024 1.05578 D27 -3.13862 0.00000 -0.00009 -0.00015 -0.00025 -3.13887 D28 -3.07753 0.00000 0.00007 -0.00003 0.00004 -3.07748 D29 -1.03919 0.00000 0.00004 -0.00007 -0.00003 -1.03922 D30 1.02765 0.00000 0.00001 -0.00005 -0.00005 1.02760 D31 -0.98752 0.00000 0.00007 -0.00006 0.00001 -0.98751 D32 1.05082 0.00000 0.00003 -0.00010 -0.00007 1.05075 D33 3.11766 0.00000 0.00000 -0.00008 -0.00008 3.11758 D34 1.11295 0.00000 0.00010 -0.00001 0.00008 1.11303 D35 -3.13190 0.00000 0.00006 -0.00006 0.00000 -3.13189 D36 -1.06507 0.00000 0.00003 -0.00003 -0.00001 -1.06507 D37 1.81357 0.00001 -0.00001 -0.00027 -0.00027 1.81329 D38 -0.27535 -0.00001 -0.00002 -0.00031 -0.00033 -0.27568 D39 -2.45517 0.00000 -0.00012 -0.00027 -0.00038 -2.45556 Item Value Threshold Converged? Maximum Force 0.000046 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000443 0.000060 NO RMS Displacement 0.000115 0.000040 NO Predicted change in Energy=-1.897188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.289111 -0.112347 -0.017875 2 6 0 -2.798256 -0.122017 -0.004915 3 1 0 -3.137222 -0.555888 0.935862 4 1 0 -3.150609 0.903156 -0.105851 5 1 0 -3.152774 -0.723338 -0.842772 6 6 0 -0.762211 -1.520776 -0.003848 7 1 0 -1.115528 -2.043359 -0.893610 8 1 0 0.328253 -1.497075 0.008544 9 1 0 -1.130180 -2.026008 0.889364 10 6 0 -0.779018 0.643249 1.178814 11 1 0 0.311949 0.652121 1.156256 12 1 0 -1.171075 1.658583 1.143244 13 1 0 -1.123997 0.144369 2.084525 14 6 0 -0.805791 0.579285 -1.321337 15 1 0 0.285634 0.502235 -1.316040 16 1 0 -1.224801 -0.021573 -2.132339 17 8 0 -1.289326 1.862986 -1.393840 18 1 0 -0.603466 2.511305 -1.184299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509231 0.000000 3 H 2.126466 1.090047 0.000000 4 H 2.122301 1.088724 1.792806 0.000000 5 H 2.127675 1.090539 1.786566 1.785649 0.000000 6 C 1.503826 2.470224 2.730337 3.404452 2.656029 7 H 2.127404 2.704239 3.105927 3.666615 2.428046 8 H 2.129328 3.415556 3.708810 4.228082 3.666191 9 H 2.123780 2.684659 2.488299 3.694940 2.964477 10 C 1.504389 2.462553 2.656706 2.709679 3.404275 11 H 2.127531 3.408956 3.661235 3.693946 4.229929 12 H 2.120925 2.671427 2.968606 2.459565 3.680344 13 H 2.124442 2.690699 2.421335 3.079068 3.665776 14 C 1.552729 2.488917 3.437897 2.660916 2.726570 15 H 2.131376 3.408682 4.231622 3.665114 3.680850 16 H 2.117388 2.647977 3.654682 2.944574 2.423332 17 O 2.407326 2.854158 3.833168 2.458570 3.234994 18 H 2.951983 3.625250 4.508068 3.199552 4.132618 6 7 8 9 10 6 C 0.000000 7 H 1.090689 0.000000 8 H 1.090792 1.787963 0.000000 9 H 1.090178 1.783119 1.783996 0.000000 10 C 2.466166 3.409698 2.678912 2.707772 0.000000 11 H 2.687218 3.674949 2.436503 3.053415 1.091236 12 H 3.404602 4.225663 3.673378 3.693553 1.088979 13 H 2.695348 3.695337 3.018785 2.477697 1.090049 14 C 2.479502 2.675285 2.714021 3.432198 2.501112 15 H 2.629144 2.936281 2.398662 3.641476 2.716186 16 H 2.644253 2.373607 3.028608 3.627314 3.406530 17 O 3.695913 3.942076 3.984125 4.512496 2.892528 18 H 4.204324 4.592567 4.284634 5.016445 3.017409 11 12 13 14 15 11 H 0.000000 12 H 1.792344 0.000000 13 H 1.783659 1.783556 0.000000 14 C 2.719028 2.715230 3.448232 0.000000 15 H 2.476975 3.083378 3.698509 1.094153 0.000000 16 H 3.691927 3.681746 4.221332 1.092852 1.795030 17 O 3.245499 2.548050 3.883298 1.373664 2.082834 18 H 3.126140 2.542985 4.069221 1.947413 2.200959 16 17 18 16 H 0.000000 17 O 2.025119 0.000000 18 H 2.774943 0.966762 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528600 2.6802951 2.6737076 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9046816146 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 off. 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= 0.000028 0.000020 -0.000022 Rot= 1.000000 0.000005 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394707245 A.U. after 7 cycles NFock= 7 Conv=0.86D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000008650 -0.000002298 0.000010837 2 6 -0.000003142 -0.000002416 -0.000003679 3 1 -0.000000244 0.000000630 0.000000739 4 1 -0.000000286 -0.000000569 0.000000219 5 1 0.000000114 0.000000974 -0.000000188 6 6 -0.000004024 0.000007147 -0.000001033 7 1 0.000000162 -0.000000567 0.000001116 8 1 0.000001132 -0.000000367 -0.000000028 9 1 0.000000708 -0.000000140 0.000000966 10 6 -0.000002803 -0.000001683 -0.000008658 11 1 0.000000418 -0.000001640 0.000002438 12 1 -0.000001613 -0.000001023 -0.000001734 13 1 0.000000756 0.000001506 0.000002200 14 6 0.000000829 0.000007269 -0.000002340 15 1 -0.000002833 0.000000316 -0.000000351 16 1 0.000000283 -0.000000822 -0.000000026 17 8 0.000004287 -0.000003586 0.000000689 18 1 -0.000002394 -0.000002730 -0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010837 RMS 0.000003118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007245 RMS 0.000001622 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.31D-08 DEPred=-1.90D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00245 0.00306 0.00331 0.00393 0.00529 Eigenvalues --- 0.04342 0.04875 0.05144 0.05681 0.05827 Eigenvalues --- 0.05870 0.05876 0.05896 0.05916 0.05927 Eigenvalues --- 0.06493 0.09396 0.13832 0.14434 0.14631 Eigenvalues --- 0.15327 0.15941 0.15994 0.16000 0.16000 Eigenvalues --- 0.16021 0.16050 0.16152 0.16451 0.17371 Eigenvalues --- 0.20258 0.26558 0.31211 0.31688 0.33456 Eigenvalues --- 0.34478 0.34676 0.34703 0.34733 0.34736 Eigenvalues --- 0.34769 0.34794 0.34806 0.34962 0.35049 Eigenvalues --- 0.35149 0.48588 0.54487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.40129630D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16117 -0.13954 -0.09056 0.09972 -0.03078 Iteration 1 RMS(Cart)= 0.00008519 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85203 0.00000 -0.00001 0.00001 0.00001 2.85204 R2 2.84182 -0.00001 -0.00001 -0.00001 -0.00003 2.84179 R3 2.84288 -0.00001 -0.00002 -0.00001 -0.00003 2.84285 R4 2.93423 0.00000 0.00003 0.00000 0.00003 2.93426 R5 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R6 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R7 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R14 2.06765 0.00000 -0.00001 0.00000 -0.00001 2.06764 R15 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R16 2.59585 -0.00001 -0.00001 -0.00001 -0.00002 2.59583 R17 1.82692 0.00000 -0.00001 0.00000 -0.00001 1.82691 A1 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A2 1.91287 0.00000 0.00000 0.00001 0.00001 1.91287 A3 1.89792 0.00000 -0.00002 0.00000 -0.00002 1.89789 A4 1.92216 0.00000 0.00002 0.00000 0.00002 1.92218 A5 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A6 1.91612 0.00000 0.00000 0.00000 0.00000 1.91611 A7 1.89749 0.00000 0.00001 0.00000 0.00000 1.89749 A8 1.89314 0.00000 0.00001 -0.00001 0.00000 1.89314 A9 1.89864 0.00000 0.00000 0.00001 0.00001 1.89865 A10 1.93282 0.00000 -0.00002 0.00000 -0.00001 1.93281 A11 1.92040 0.00000 0.00000 0.00001 0.00001 1.92041 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90459 0.00000 0.00001 0.00000 0.00000 1.90459 A14 1.90713 0.00000 0.00000 0.00000 0.00001 1.90713 A15 1.90014 0.00000 0.00000 0.00000 0.00001 1.90015 A16 1.92146 0.00000 0.00000 0.00000 -0.00001 1.92145 A17 1.91453 0.00000 -0.00001 0.00000 -0.00001 1.91452 A18 1.91579 0.00000 0.00000 0.00000 -0.00001 1.91578 A19 1.90353 0.00000 0.00000 0.00001 0.00001 1.90354 A20 1.89678 0.00000 -0.00001 -0.00001 -0.00002 1.89676 A21 1.90050 0.00000 0.00001 0.00002 0.00002 1.90053 A22 1.93016 0.00000 0.00002 0.00000 0.00002 1.93018 A23 1.91484 0.00000 -0.00001 -0.00001 -0.00002 1.91482 A24 1.91762 0.00000 0.00001 -0.00001 -0.00001 1.91762 A25 1.84945 0.00000 -0.00001 0.00000 0.00000 1.84945 A26 1.83249 0.00000 -0.00002 0.00001 -0.00001 1.83248 A27 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A28 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A29 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A30 1.91736 0.00000 0.00003 -0.00002 0.00001 1.91737 A31 1.94499 0.00000 0.00002 -0.00001 0.00000 1.94499 D1 1.12631 0.00000 0.00002 -0.00007 -0.00005 1.12626 D2 -3.05389 0.00000 0.00001 -0.00007 -0.00007 -3.05396 D3 -0.96490 0.00000 0.00001 -0.00008 -0.00007 -0.96497 D4 -0.99099 0.00000 -0.00001 -0.00007 -0.00008 -0.99106 D5 1.11200 0.00000 -0.00002 -0.00007 -0.00009 1.11191 D6 -3.08219 0.00000 -0.00002 -0.00008 -0.00009 -3.08229 D7 -3.08568 0.00000 0.00001 -0.00007 -0.00007 -3.08574 D8 -0.98269 0.00000 0.00000 -0.00008 -0.00008 -0.98277 D9 1.10630 0.00000 0.00000 -0.00008 -0.00008 1.10622 D10 1.06113 0.00000 -0.00006 -0.00009 -0.00015 1.06098 D11 -3.12025 0.00000 -0.00005 -0.00010 -0.00015 -3.12040 D12 -1.02804 0.00000 -0.00005 -0.00010 -0.00015 -1.02819 D13 -3.11031 0.00000 -0.00004 -0.00009 -0.00013 -3.11044 D14 -1.00851 0.00000 -0.00004 -0.00009 -0.00013 -1.00864 D15 1.08370 0.00000 -0.00004 -0.00009 -0.00013 1.08357 D16 -1.01354 0.00000 -0.00003 -0.00009 -0.00012 -1.01366 D17 1.08827 0.00000 -0.00003 -0.00009 -0.00012 1.08814 D18 -3.10271 0.00000 -0.00003 -0.00010 -0.00012 -3.10283 D19 -3.13326 0.00000 -0.00009 -0.00007 -0.00016 -3.13342 D20 -1.02775 0.00000 -0.00008 -0.00007 -0.00015 -1.02790 D21 1.06078 0.00000 -0.00008 -0.00008 -0.00015 1.06063 D22 1.03257 0.00000 -0.00011 -0.00007 -0.00018 1.03239 D23 3.13808 0.00000 -0.00010 -0.00006 -0.00016 3.13791 D24 -1.05657 0.00000 -0.00010 -0.00007 -0.00017 -1.05674 D25 -1.04972 0.00000 -0.00012 -0.00007 -0.00019 -1.04991 D26 1.05578 0.00000 -0.00011 -0.00006 -0.00017 1.05561 D27 -3.13887 0.00000 -0.00011 -0.00007 -0.00018 -3.13905 D28 -3.07748 0.00000 -0.00002 -0.00001 -0.00003 -3.07751 D29 -1.03922 0.00000 -0.00003 -0.00001 -0.00003 -1.03926 D30 1.02760 0.00000 -0.00001 -0.00002 -0.00003 1.02757 D31 -0.98751 0.00000 -0.00003 -0.00002 -0.00004 -0.98755 D32 1.05075 0.00000 -0.00004 -0.00001 -0.00005 1.05071 D33 3.11758 0.00000 -0.00002 -0.00003 -0.00005 3.11753 D34 1.11303 0.00000 0.00000 -0.00002 -0.00002 1.11301 D35 -3.13189 0.00000 -0.00001 -0.00002 -0.00003 -3.13192 D36 -1.06507 0.00000 0.00000 -0.00003 -0.00003 -1.06510 D37 1.81329 0.00000 0.00010 -0.00007 0.00003 1.81332 D38 -0.27568 0.00000 0.00011 -0.00008 0.00003 -0.27565 D39 -2.45556 0.00000 0.00008 -0.00007 0.00001 -2.45554 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000282 0.000060 NO RMS Displacement 0.000085 0.000040 NO Predicted change in Energy=-1.184283D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.289098 -0.112354 -0.017859 2 6 0 -2.798247 -0.122025 -0.004923 3 1 0 -3.137229 -0.555963 0.935818 4 1 0 -3.150599 0.903156 -0.105776 5 1 0 -3.152759 -0.723272 -0.842834 6 6 0 -0.762205 -1.520771 -0.003849 7 1 0 -1.115632 -2.043387 -0.893548 8 1 0 0.328263 -1.497079 0.008407 9 1 0 -1.130062 -2.025979 0.889424 10 6 0 -0.779019 0.643241 1.178817 11 1 0 0.311952 0.651972 1.156370 12 1 0 -1.170961 1.658614 1.143136 13 1 0 -1.124131 0.144473 2.084543 14 6 0 -0.805783 0.579299 -1.321332 15 1 0 0.285639 0.502286 -1.316021 16 1 0 -1.224765 -0.021588 -2.132328 17 8 0 -1.289364 1.862970 -1.393843 18 1 0 -0.603529 2.511316 -1.184319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509235 0.000000 3 H 2.126471 1.090048 0.000000 4 H 2.122304 1.088724 1.792798 0.000000 5 H 2.127683 1.090538 1.786571 1.785645 0.000000 6 C 1.503812 2.470214 2.730306 3.404443 2.656058 7 H 2.127395 2.704159 3.105779 3.666577 2.427995 8 H 2.129321 3.415554 3.708831 4.228078 3.666183 9 H 2.123774 2.684723 2.488337 3.694973 2.964636 10 C 1.504373 2.462550 2.656745 2.709636 3.404272 11 H 2.127526 3.408960 3.661230 3.693963 4.229933 12 H 2.120894 2.671473 2.968761 2.459566 3.680350 13 H 2.124445 2.690641 2.421311 3.078907 3.665767 14 C 1.552745 2.488915 3.437905 2.660944 2.726526 15 H 2.131385 3.408679 4.231631 3.665122 3.680826 16 H 2.117394 2.647978 3.654668 2.944640 2.423286 17 O 2.407330 2.854126 3.833167 2.458568 3.234888 18 H 2.951995 3.625224 4.508084 3.199531 4.132523 6 7 8 9 10 6 C 0.000000 7 H 1.090688 0.000000 8 H 1.090794 1.787961 0.000000 9 H 1.090179 1.783115 1.783995 0.000000 10 C 2.466157 3.409688 2.678975 2.707714 0.000000 11 H 2.687142 3.674930 2.436494 3.053209 1.091237 12 H 3.404577 4.225630 3.673375 3.693544 1.088978 13 H 2.695442 3.695379 3.019020 2.477742 1.090051 14 C 2.479506 2.675348 2.713965 3.432211 2.501110 15 H 2.629169 2.936408 2.398622 3.641472 2.716170 16 H 2.644226 2.373638 3.028484 3.627332 3.406519 17 O 3.695901 3.942094 3.984087 4.512495 2.892537 18 H 4.204332 4.592615 4.284631 5.016442 3.017434 11 12 13 14 15 11 H 0.000000 12 H 1.792355 0.000000 13 H 1.783646 1.783553 0.000000 14 C 2.719121 2.715120 3.448246 0.000000 15 H 2.477057 3.083217 3.698556 1.094148 0.000000 16 H 3.691980 3.681662 4.221339 1.092852 1.795027 17 O 3.245661 2.547948 3.883259 1.373652 2.082823 18 H 3.126354 2.542858 4.069205 1.947401 2.200946 16 17 18 16 H 0.000000 17 O 2.025116 0.000000 18 H 2.774934 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528834 2.6803033 2.6737182 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9052355873 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 off. 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 0.000008 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394707246 A.U. after 6 cycles NFock= 6 Conv=0.89D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003268 -0.000000489 0.000001241 2 6 -0.000003156 -0.000000470 0.000000486 3 1 0.000000431 -0.000000074 -0.000000310 4 1 -0.000000002 -0.000000375 -0.000000499 5 1 0.000000669 0.000000085 -0.000000264 6 6 -0.000001186 0.000001273 -0.000000330 7 1 0.000000435 -0.000000444 0.000000662 8 1 0.000000397 -0.000000069 0.000000436 9 1 0.000000483 0.000000324 0.000000746 10 6 -0.000000860 -0.000000472 -0.000002124 11 1 -0.000000247 0.000000273 0.000000304 12 1 -0.000000480 0.000000500 0.000000339 13 1 -0.000000311 0.000001020 0.000000349 14 6 -0.000000530 -0.000000906 0.000000310 15 1 0.000000438 -0.000000009 0.000000000 16 1 0.000000499 -0.000000678 -0.000000025 17 8 0.000000063 0.000000253 -0.000000895 18 1 0.000000089 0.000000258 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002081 RMS 0.000000401 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.43D-09 DEPred=-1.18D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.02D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00198 0.00300 0.00343 0.00398 0.00524 Eigenvalues --- 0.04435 0.04871 0.05208 0.05689 0.05827 Eigenvalues --- 0.05845 0.05877 0.05899 0.05911 0.05966 Eigenvalues --- 0.06509 0.09044 0.13796 0.14419 0.14700 Eigenvalues --- 0.15182 0.15692 0.15997 0.16000 0.16000 Eigenvalues --- 0.16032 0.16069 0.16105 0.16886 0.17426 Eigenvalues --- 0.20437 0.26761 0.30331 0.31656 0.33259 Eigenvalues --- 0.34479 0.34675 0.34703 0.34733 0.34738 Eigenvalues --- 0.34779 0.34795 0.34843 0.35012 0.35059 Eigenvalues --- 0.35410 0.49715 0.54824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.57277459D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.28323 -0.28573 -0.02527 0.03950 -0.01173 Iteration 1 RMS(Cart)= 0.00003761 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 2.85204 0.00000 0.00001 0.00000 0.00001 2.85205 R2 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R3 2.84285 0.00000 -0.00001 0.00000 -0.00001 2.84285 R4 2.93426 0.00000 0.00000 0.00000 0.00000 2.93426 R5 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R6 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R7 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R14 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R15 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R16 2.59583 0.00000 0.00000 0.00000 0.00000 2.59583 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92226 0.00000 0.00000 0.00000 0.00000 1.92225 A2 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A3 1.89789 0.00000 0.00000 0.00000 0.00000 1.89790 A4 1.92218 0.00000 0.00000 0.00001 0.00000 1.92218 A5 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A6 1.91611 0.00000 0.00000 0.00000 0.00000 1.91612 A7 1.89749 0.00000 0.00000 0.00000 0.00000 1.89748 A8 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 A9 1.89865 0.00000 0.00000 -0.00001 -0.00001 1.89864 A10 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 A11 1.92041 0.00000 0.00000 0.00000 0.00001 1.92041 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90459 0.00000 0.00000 0.00001 0.00001 1.90460 A14 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A15 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A16 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A17 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A18 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A19 1.90354 0.00000 0.00000 0.00000 0.00000 1.90354 A20 1.89676 0.00000 0.00000 0.00001 0.00000 1.89676 A21 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.91482 0.00000 -0.00001 0.00000 0.00000 1.91481 A24 1.91762 0.00000 0.00000 0.00000 -0.00001 1.91761 A25 1.84945 0.00000 0.00000 0.00000 0.00000 1.84945 A26 1.83248 0.00000 0.00000 0.00000 0.00000 1.83248 A27 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A28 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A29 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A30 1.91737 0.00000 0.00000 0.00001 0.00000 1.91737 A31 1.94499 0.00000 0.00000 0.00001 0.00000 1.94500 D1 1.12626 0.00000 -0.00003 -0.00003 -0.00006 1.12620 D2 -3.05396 0.00000 -0.00003 -0.00003 -0.00006 -3.05402 D3 -0.96497 0.00000 -0.00003 -0.00003 -0.00006 -0.96503 D4 -0.99106 0.00000 -0.00003 -0.00004 -0.00006 -0.99113 D5 1.11191 0.00000 -0.00003 -0.00003 -0.00006 1.11184 D6 -3.08229 0.00000 -0.00003 -0.00004 -0.00007 -3.08235 D7 -3.08574 0.00000 -0.00003 -0.00004 -0.00006 -3.08581 D8 -0.98277 0.00000 -0.00003 -0.00003 -0.00006 -0.98283 D9 1.10622 0.00000 -0.00003 -0.00003 -0.00007 1.10615 D10 1.06098 0.00000 -0.00005 -0.00002 -0.00007 1.06091 D11 -3.12040 0.00000 -0.00005 -0.00002 -0.00007 -3.12047 D12 -1.02819 0.00000 -0.00005 -0.00002 -0.00007 -1.02826 D13 -3.11044 0.00000 -0.00005 -0.00002 -0.00007 -3.11051 D14 -1.00864 0.00000 -0.00005 -0.00002 -0.00007 -1.00871 D15 1.08357 0.00000 -0.00005 -0.00002 -0.00007 1.08350 D16 -1.01366 0.00000 -0.00004 -0.00002 -0.00006 -1.01373 D17 1.08814 0.00000 -0.00005 -0.00002 -0.00006 1.08808 D18 -3.10283 0.00000 -0.00005 -0.00002 -0.00007 -3.10290 D19 -3.13342 0.00000 -0.00004 0.00000 -0.00004 -3.13346 D20 -1.02790 0.00000 -0.00004 0.00000 -0.00003 -1.02793 D21 1.06063 0.00000 -0.00004 0.00000 -0.00004 1.06059 D22 1.03239 0.00000 -0.00004 0.00000 -0.00004 1.03236 D23 3.13791 0.00000 -0.00003 0.00000 -0.00003 3.13788 D24 -1.05674 0.00000 -0.00003 0.00000 -0.00003 -1.05678 D25 -1.04991 0.00000 -0.00004 0.00000 -0.00004 -1.04995 D26 1.05561 0.00000 -0.00003 0.00000 -0.00003 1.05558 D27 -3.13905 0.00000 -0.00004 0.00000 -0.00003 -3.13908 D28 -3.07751 0.00000 -0.00001 -0.00001 -0.00002 -3.07754 D29 -1.03926 0.00000 -0.00001 -0.00002 -0.00003 -1.03928 D30 1.02757 0.00000 -0.00001 -0.00001 -0.00002 1.02755 D31 -0.98755 0.00000 -0.00001 -0.00002 -0.00003 -0.98758 D32 1.05071 0.00000 -0.00001 -0.00002 -0.00003 1.05067 D33 3.11753 0.00000 -0.00001 -0.00001 -0.00003 3.11750 D34 1.11301 0.00000 -0.00001 -0.00001 -0.00002 1.11298 D35 -3.13192 0.00000 -0.00001 -0.00002 -0.00003 -3.13195 D36 -1.06510 0.00000 -0.00001 -0.00001 -0.00002 -1.06512 D37 1.81332 0.00000 0.00002 -0.00001 0.00001 1.81332 D38 -0.27565 0.00000 0.00001 -0.00001 0.00001 -0.27565 D39 -2.45554 0.00000 0.00002 -0.00001 0.00001 -2.45554 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000122 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-1.199798D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.289095 -0.112353 -0.017856 2 6 0 -2.798248 -0.122024 -0.004925 3 1 0 -3.137230 -0.556023 0.935789 4 1 0 -3.150601 0.903162 -0.105716 5 1 0 -3.152752 -0.723217 -0.842877 6 6 0 -0.762208 -1.520770 -0.003849 7 1 0 -1.115687 -2.043407 -0.893514 8 1 0 0.328261 -1.497085 0.008342 9 1 0 -1.130010 -2.025957 0.889459 10 6 0 -0.779022 0.643241 1.178819 11 1 0 0.311950 0.651940 1.156397 12 1 0 -1.170936 1.658624 1.143122 13 1 0 -1.124164 0.144497 2.084546 14 6 0 -0.805775 0.579298 -1.321328 15 1 0 0.285648 0.502305 -1.316001 16 1 0 -1.224733 -0.021607 -2.132324 17 8 0 -1.289374 1.862962 -1.393861 18 1 0 -0.603552 2.511323 -1.184340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509240 0.000000 3 H 2.126472 1.090048 0.000000 4 H 2.122309 1.088723 1.792800 0.000000 5 H 2.127683 1.090537 1.786574 1.785643 0.000000 6 C 1.503810 2.470213 2.730272 3.404445 2.656080 7 H 2.127396 2.704129 3.105687 3.666574 2.427983 8 H 2.129321 3.415557 3.708825 4.228082 3.666183 9 H 2.123772 2.684753 2.488329 3.694982 2.964726 10 C 1.504369 2.462550 2.656773 2.709608 3.404271 11 H 2.127524 3.408962 3.661241 3.693955 4.229931 12 H 2.120894 2.671491 2.968831 2.459551 3.680347 13 H 2.124446 2.690628 2.421323 3.078842 3.665775 14 C 1.552745 2.488919 3.437908 2.660979 2.726493 15 H 2.131384 3.408684 4.231632 3.665144 3.680808 16 H 2.117393 2.647992 3.654663 2.944708 2.423260 17 O 2.407335 2.854123 3.833187 2.458597 3.234824 18 H 2.952004 3.625221 4.508113 3.199542 4.132465 6 7 8 9 10 6 C 0.000000 7 H 1.090688 0.000000 8 H 1.090794 1.787959 0.000000 9 H 1.090179 1.783115 1.783992 0.000000 10 C 2.466156 3.409689 2.679008 2.707681 0.000000 11 H 2.687127 3.674939 2.436514 3.053135 1.091237 12 H 3.404577 4.225633 3.673393 3.693529 1.088979 13 H 2.695463 3.695381 3.019099 2.477729 1.090051 14 C 2.479503 2.675379 2.713932 3.432209 2.501107 15 H 2.629178 2.936475 2.398595 3.641462 2.716157 16 H 2.644206 2.373650 3.028411 3.627335 3.406515 17 O 3.695900 3.942111 3.984072 4.512498 2.892552 18 H 4.204343 4.592649 4.284635 5.016444 3.017456 11 12 13 14 15 11 H 0.000000 12 H 1.792357 0.000000 13 H 1.783643 1.783549 0.000000 14 C 2.719137 2.715106 3.448247 0.000000 15 H 2.477062 3.083180 3.698557 1.094148 0.000000 16 H 3.691984 3.681659 4.221339 1.092852 1.795025 17 O 3.245709 2.547953 3.883263 1.373653 2.082821 18 H 3.126420 2.542853 4.069216 1.947404 2.200946 16 17 18 16 H 0.000000 17 O 2.025119 0.000000 18 H 2.774937 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528801 2.6802998 2.6737146 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9051322284 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 off. 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= -0.000002 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394707246 A.U. after 6 cycles NFock= 6 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000058 0.000000501 -0.000000229 2 6 -0.000000688 -0.000000110 0.000000224 3 1 0.000000150 -0.000000070 -0.000000169 4 1 0.000000074 -0.000000314 -0.000000646 5 1 0.000000129 -0.000000337 -0.000000128 6 6 0.000000051 0.000000012 0.000000496 7 1 0.000000304 -0.000000019 0.000000519 8 1 0.000000194 0.000000197 0.000000580 9 1 0.000000194 0.000000241 0.000000566 10 6 -0.000000008 -0.000000164 -0.000000109 11 1 -0.000000221 0.000000650 0.000000042 12 1 -0.000000263 0.000000367 -0.000000260 13 1 -0.000000470 0.000000587 0.000000032 14 6 0.000000235 -0.000000131 -0.000000115 15 1 0.000000511 -0.000000141 0.000000110 16 1 0.000000225 -0.000000126 -0.000000026 17 8 -0.000000636 -0.000000939 -0.000000519 18 1 0.000000277 -0.000000204 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000939 RMS 0.000000350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000146 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.30D-10 DEPred=-1.20D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.05D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00183 0.00295 0.00334 0.00391 0.00527 Eigenvalues --- 0.04445 0.04944 0.05152 0.05722 0.05812 Eigenvalues --- 0.05840 0.05878 0.05902 0.05913 0.05964 Eigenvalues --- 0.06569 0.09137 0.13849 0.14414 0.14671 Eigenvalues --- 0.15330 0.15515 0.15987 0.16000 0.16003 Eigenvalues --- 0.16033 0.16082 0.16331 0.16613 0.17584 Eigenvalues --- 0.20534 0.27967 0.29942 0.31635 0.33082 Eigenvalues --- 0.34485 0.34674 0.34708 0.34735 0.34749 Eigenvalues --- 0.34778 0.34793 0.34832 0.34990 0.35055 Eigenvalues --- 0.35311 0.50503 0.54678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.11137156D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.96933 0.06849 -0.04803 0.00902 0.00119 Iteration 1 RMS(Cart)= 0.00000395 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 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R2 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R3 2.84285 0.00000 0.00000 0.00000 0.00000 2.84285 R4 2.93426 0.00000 0.00000 0.00000 0.00000 2.93426 R5 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R6 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R7 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R10 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R14 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R15 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R16 2.59583 0.00000 0.00000 0.00000 0.00000 2.59583 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A2 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A3 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A4 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A5 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A6 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A7 1.89748 0.00000 0.00000 0.00000 0.00000 1.89748 A8 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 A9 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A10 1.93281 0.00000 0.00000 0.00000 0.00000 1.93282 A11 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90460 0.00000 0.00000 0.00000 0.00000 1.90460 A14 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A15 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A16 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A17 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A18 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A19 1.90354 0.00000 0.00000 0.00000 0.00000 1.90354 A20 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A21 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A24 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A25 1.84945 0.00000 0.00000 0.00000 0.00000 1.84945 A26 1.83248 0.00000 0.00000 0.00000 0.00000 1.83248 A27 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A28 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A29 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A30 1.91737 0.00000 0.00000 0.00000 0.00000 1.91737 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94499 D1 1.12620 0.00000 0.00000 0.00000 0.00000 1.12619 D2 -3.05402 0.00000 0.00000 0.00000 0.00000 -3.05402 D3 -0.96503 0.00000 0.00000 0.00000 0.00000 -0.96503 D4 -0.99113 0.00000 0.00000 0.00000 0.00000 -0.99113 D5 1.11184 0.00000 0.00000 0.00001 0.00000 1.11185 D6 -3.08235 0.00000 0.00000 0.00000 0.00000 -3.08235 D7 -3.08581 0.00000 0.00000 0.00000 0.00000 -3.08581 D8 -0.98283 0.00000 0.00000 0.00000 0.00000 -0.98283 D9 1.10615 0.00000 0.00000 0.00000 0.00000 1.10615 D10 1.06091 0.00000 0.00000 0.00000 -0.00001 1.06091 D11 -3.12047 0.00000 0.00000 0.00000 -0.00001 -3.12047 D12 -1.02826 0.00000 0.00000 0.00000 -0.00001 -1.02827 D13 -3.11051 0.00000 0.00000 -0.00001 -0.00001 -3.11052 D14 -1.00871 0.00000 0.00000 -0.00001 -0.00001 -1.00872 D15 1.08350 0.00000 0.00000 -0.00001 -0.00001 1.08349 D16 -1.01373 0.00000 0.00000 -0.00001 -0.00001 -1.01374 D17 1.08808 0.00000 0.00000 -0.00001 -0.00001 1.08807 D18 -3.10290 0.00000 0.00000 -0.00001 -0.00001 -3.10291 D19 -3.13346 0.00000 0.00000 0.00000 -0.00001 -3.13347 D20 -1.02793 0.00000 0.00000 0.00000 -0.00001 -1.02794 D21 1.06059 0.00000 0.00000 0.00000 -0.00001 1.06058 D22 1.03236 0.00000 0.00000 0.00000 0.00000 1.03235 D23 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D24 -1.05678 0.00000 0.00000 0.00000 -0.00001 -1.05678 D25 -1.04995 0.00000 0.00000 0.00000 0.00000 -1.04995 D26 1.05558 0.00000 0.00000 0.00000 0.00000 1.05558 D27 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13909 D28 -3.07754 0.00000 0.00000 0.00000 0.00000 -3.07754 D29 -1.03928 0.00000 0.00000 0.00000 0.00000 -1.03928 D30 1.02755 0.00000 0.00000 0.00000 0.00000 1.02754 D31 -0.98758 0.00000 0.00000 0.00000 0.00000 -0.98758 D32 1.05067 0.00000 0.00000 0.00000 0.00000 1.05067 D33 3.11750 0.00000 0.00000 0.00000 0.00000 3.11750 D34 1.11298 0.00000 0.00000 0.00000 0.00000 1.11298 D35 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D36 -1.06512 0.00000 0.00000 0.00000 0.00000 -1.06512 D37 1.81332 0.00000 0.00001 -0.00001 0.00000 1.81332 D38 -0.27565 0.00000 0.00001 -0.00001 0.00000 -0.27565 D39 -2.45554 0.00000 0.00001 -0.00001 0.00000 -2.45554 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-6.490130D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5038 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5527 -DE/DX = 0.0 ! ! R5 R(2,3) 1.09 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.089 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0941 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R16 R(14,17) 1.3737 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.137 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5996 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.7414 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.133 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.4177 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.7853 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7178 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.4691 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.7841 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.742 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0315 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0456 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.1254 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.2707 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8704 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.091 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.694 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7661 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.0648 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.6763 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8924 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5912 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.7108 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.8711 -DE/DX = 0.0 ! ! A25 A(1,14,15) 105.9656 -DE/DX = 0.0 ! ! A26 A(1,14,16) 104.9933 -DE/DX = 0.0 ! ! A27 A(1,14,17) 110.5485 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.324 -DE/DX = 0.0 ! ! A29 A(15,14,17) 114.6574 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.8575 -DE/DX = 0.0 ! ! A31 A(14,17,18) 111.4401 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.5263 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.9822 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -55.2921 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -56.7875 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 63.704 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -176.6058 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -176.8037 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -56.3122 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 63.3779 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.7859 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -178.7896 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -58.915 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -178.2192 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -57.7947 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 62.08 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -58.0822 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 62.3423 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -177.7831 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -179.5341 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.8963 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.7674 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.1497 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.7875 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.5488 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.1576 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.4802 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.8561 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -176.3298 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -59.5465 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 58.8741 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -56.5842 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.1992 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 178.6198 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 63.7693 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -179.4474 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -61.0268 -DE/DX = 0.0 ! ! D37 D(1,14,17,18) 103.8958 -DE/DX = 0.0 ! ! D38 D(15,14,17,18) -15.7934 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) -140.6918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.289095 -0.112353 -0.017856 2 6 0 -2.798248 -0.122024 -0.004925 3 1 0 -3.137230 -0.556023 0.935789 4 1 0 -3.150601 0.903162 -0.105716 5 1 0 -3.152752 -0.723217 -0.842877 6 6 0 -0.762208 -1.520770 -0.003849 7 1 0 -1.115687 -2.043407 -0.893514 8 1 0 0.328261 -1.497085 0.008342 9 1 0 -1.130010 -2.025957 0.889459 10 6 0 -0.779022 0.643241 1.178819 11 1 0 0.311950 0.651940 1.156397 12 1 0 -1.170936 1.658624 1.143122 13 1 0 -1.124164 0.144497 2.084546 14 6 0 -0.805775 0.579298 -1.321328 15 1 0 0.285648 0.502305 -1.316001 16 1 0 -1.224733 -0.021607 -2.132324 17 8 0 -1.289374 1.862962 -1.393861 18 1 0 -0.603552 2.511323 -1.184340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509240 0.000000 3 H 2.126472 1.090048 0.000000 4 H 2.122309 1.088723 1.792800 0.000000 5 H 2.127683 1.090537 1.786574 1.785643 0.000000 6 C 1.503810 2.470213 2.730272 3.404445 2.656080 7 H 2.127396 2.704129 3.105687 3.666574 2.427983 8 H 2.129321 3.415557 3.708825 4.228082 3.666183 9 H 2.123772 2.684753 2.488329 3.694982 2.964726 10 C 1.504369 2.462550 2.656773 2.709608 3.404271 11 H 2.127524 3.408962 3.661241 3.693955 4.229931 12 H 2.120894 2.671491 2.968831 2.459551 3.680347 13 H 2.124446 2.690628 2.421323 3.078842 3.665775 14 C 1.552745 2.488919 3.437908 2.660979 2.726493 15 H 2.131384 3.408684 4.231632 3.665144 3.680808 16 H 2.117393 2.647992 3.654663 2.944708 2.423260 17 O 2.407335 2.854123 3.833187 2.458597 3.234824 18 H 2.952004 3.625221 4.508113 3.199542 4.132465 6 7 8 9 10 6 C 0.000000 7 H 1.090688 0.000000 8 H 1.090794 1.787959 0.000000 9 H 1.090179 1.783115 1.783992 0.000000 10 C 2.466156 3.409689 2.679008 2.707681 0.000000 11 H 2.687127 3.674939 2.436514 3.053135 1.091237 12 H 3.404577 4.225633 3.673393 3.693529 1.088979 13 H 2.695463 3.695381 3.019099 2.477729 1.090051 14 C 2.479503 2.675379 2.713932 3.432209 2.501107 15 H 2.629178 2.936475 2.398595 3.641462 2.716157 16 H 2.644206 2.373650 3.028411 3.627335 3.406515 17 O 3.695900 3.942111 3.984072 4.512498 2.892552 18 H 4.204343 4.592649 4.284635 5.016444 3.017456 11 12 13 14 15 11 H 0.000000 12 H 1.792357 0.000000 13 H 1.783643 1.783549 0.000000 14 C 2.719137 2.715106 3.448247 0.000000 15 H 2.477062 3.083180 3.698557 1.094148 0.000000 16 H 3.691984 3.681659 4.221339 1.092852 1.795025 17 O 3.245709 2.547953 3.883263 1.373653 2.082821 18 H 3.126420 2.542853 4.069216 1.947404 2.200946 16 17 18 16 H 0.000000 17 O 2.025119 0.000000 18 H 2.774937 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528801 2.6802998 2.6737146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -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 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00023 0.00603 0.01063 0.02305 0.03737 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29049 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42200 0.43043 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54795 0.56262 0.58436 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64451 0.66458 0.66781 Alpha virt. eigenvalues -- 0.68395 0.69452 0.70826 0.72208 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75660 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83377 0.89921 0.99084 1.03815 1.06075 Alpha virt. eigenvalues -- 1.19256 1.26023 1.26827 1.27808 1.30640 Alpha virt. eigenvalues -- 1.31470 1.42940 1.43201 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62960 1.63727 1.64976 1.65625 Alpha virt. eigenvalues -- 1.68973 1.69916 1.72329 1.82402 1.82525 Alpha virt. eigenvalues -- 1.83683 1.85776 1.86329 1.87874 1.89286 Alpha virt. eigenvalues -- 1.90824 1.91288 1.91718 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11934 2.14373 2.20434 Alpha virt. eigenvalues -- 2.22422 2.23114 2.27104 2.39913 2.40660 Alpha virt. eigenvalues -- 2.41756 2.44843 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53003 2.63703 2.66907 Alpha virt. eigenvalues -- 2.68465 2.70203 2.73455 2.74438 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81846 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22188 3.22353 3.23884 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31122 3.33349 3.79756 Alpha virt. eigenvalues -- 3.98781 4.31198 4.33469 4.34014 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962889 0.234238 -0.029293 -0.028626 -0.030279 0.232364 2 C 0.234238 4.938296 0.391116 0.389118 0.389073 -0.043569 3 H -0.029293 0.391116 0.505072 -0.022298 -0.024009 -0.003285 4 H -0.028626 0.389118 -0.022298 0.473987 -0.021557 0.003707 5 H -0.030279 0.389073 -0.024009 -0.021557 0.506178 -0.002719 6 C 0.232364 -0.043569 -0.003285 0.003707 -0.002719 4.920441 7 H -0.029919 -0.003426 -0.000320 0.000017 0.003260 0.389737 8 H -0.029726 0.003940 -0.000009 -0.000182 0.000043 0.389134 9 H -0.027539 -0.002433 0.003093 0.000006 -0.000519 0.391297 10 C 0.225066 -0.046605 -0.003243 -0.003002 0.003874 -0.042113 11 H -0.030478 0.003936 0.000049 0.000013 -0.000202 -0.003160 12 H -0.032510 -0.002798 -0.000539 0.003209 0.000042 0.004100 13 H -0.028514 -0.003368 0.003398 -0.000307 0.000018 -0.002644 14 C 0.165886 -0.039805 0.003543 -0.005804 -0.002213 -0.035586 15 H -0.039504 0.004340 -0.000158 0.000337 -0.000023 0.000318 16 H -0.048966 -0.004799 -0.000042 -0.000241 0.003714 -0.000497 17 O -0.062562 -0.004492 0.000073 0.011033 -0.000239 0.002112 18 H 0.000483 0.000025 -0.000005 -0.000289 0.000003 -0.000082 7 8 9 10 11 12 1 N -0.029919 -0.029726 -0.027539 0.225066 -0.030478 -0.032510 2 C -0.003426 0.003940 -0.002433 -0.046605 0.003936 -0.002798 3 H -0.000320 -0.000009 0.003093 -0.003243 0.000049 -0.000539 4 H 0.000017 -0.000182 0.000006 -0.003002 0.000013 0.003209 5 H 0.003260 0.000043 -0.000519 0.003874 -0.000202 0.000042 6 C 0.389737 0.389134 0.391297 -0.042113 -0.003160 0.004100 7 H 0.501421 -0.023639 -0.023140 0.004072 0.000004 -0.000187 8 H -0.023639 0.506258 -0.023206 -0.003090 0.003266 0.000036 9 H -0.023140 -0.023206 0.496930 -0.003453 -0.000343 -0.000054 10 C 0.004072 -0.003090 -0.003453 4.942805 0.387540 0.386625 11 H 0.000004 0.003266 -0.000343 0.387540 0.514751 -0.023883 12 H -0.000187 0.000036 -0.000054 0.386625 -0.023883 0.498308 13 H 0.000011 -0.000387 0.002950 0.392162 -0.023184 -0.021884 14 C -0.002561 -0.003342 0.002799 -0.033164 -0.002094 -0.003735 15 H -0.000731 0.003944 -0.000068 -0.005392 0.003613 0.000186 16 H 0.004626 -0.000399 -0.000247 0.004592 -0.000034 0.000225 17 O 0.000045 0.000026 -0.000081 -0.000096 -0.000481 0.010588 18 H 0.000004 -0.000013 0.000003 0.001970 -0.000044 0.000201 13 14 15 16 17 18 1 N -0.028514 0.165886 -0.039504 -0.048966 -0.062562 0.000483 2 C -0.003368 -0.039805 0.004340 -0.004799 -0.004492 0.000025 3 H 0.003398 0.003543 -0.000158 -0.000042 0.000073 -0.000005 4 H -0.000307 -0.005804 0.000337 -0.000241 0.011033 -0.000289 5 H 0.000018 -0.002213 -0.000023 0.003714 -0.000239 0.000003 6 C -0.002644 -0.035586 0.000318 -0.000497 0.002112 -0.000082 7 H 0.000011 -0.002561 -0.000731 0.004626 0.000045 0.000004 8 H -0.000387 -0.003342 0.003944 -0.000399 0.000026 -0.000013 9 H 0.002950 0.002799 -0.000068 -0.000247 -0.000081 0.000003 10 C 0.392162 -0.033164 -0.005392 0.004592 -0.000096 0.001970 11 H -0.023184 -0.002094 0.003613 -0.000034 -0.000481 -0.000044 12 H -0.021884 -0.003735 0.000186 0.000225 0.010588 0.000201 13 H 0.493674 0.003678 -0.000040 -0.000144 0.000203 -0.000018 14 C 0.003678 4.733969 0.386351 0.402652 0.274755 -0.025484 15 H -0.000040 0.386351 0.556287 -0.033450 -0.025105 -0.011227 16 H -0.000144 0.402652 -0.033450 0.530530 -0.037692 0.005453 17 O 0.000203 0.274755 -0.025105 -0.037692 8.022595 0.297587 18 H -0.000018 -0.025484 -0.011227 0.005453 0.297587 0.377023 Mulliken charges: 1 1 N -0.403011 2 C -0.202787 3 H 0.176858 4 H 0.200878 5 H 0.175555 6 C -0.199555 7 H 0.180727 8 H 0.177346 9 H 0.184005 10 C -0.208549 11 H 0.170730 12 H 0.182069 13 H 0.184395 14 C 0.180155 15 H 0.160323 16 H 0.174720 17 O -0.488268 18 H 0.354410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403011 2 C 0.350504 6 C 0.342523 10 C 0.328645 14 C 0.515197 17 O -0.133859 Electronic spatial extent (au): = 921.9475 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6880 Y= -0.0057 Z= 0.0013 Tot= 4.6880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9012 YY= -27.6068 ZZ= -31.8112 XY= 3.6954 XZ= -2.0081 YZ= 0.3174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5385 YY= 0.8329 ZZ= -3.3715 XY= 3.6954 XZ= -2.0081 YZ= 0.3174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 111.7021 YYY= -7.6686 ZZZ= 25.6088 XYY= 45.3831 XXY= -13.8992 XXZ= 11.5126 XZZ= 43.4940 YZZ= -8.4743 YYZ= 5.7181 XYZ= -4.9805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -464.9216 YYYY= -243.8560 ZZZZ= -240.8392 XXXY= 35.7342 XXXZ= -34.5839 YYYX= 28.0283 YYYZ= 27.1299 ZZZX= -35.4967 ZZZY= 45.7725 XXYY= -146.1493 XXZZ= -129.7720 YYZZ= -89.7776 XXYZ= 22.7330 YYXZ= -17.8840 ZZXY= 19.8920 N-N= 2.849051322284D+02 E-N=-1.231896327039D+03 KE= 2.866401878425D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 18-Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity i ntegral=grid=ultrafine scf=conver=9\\CH2OH ligand Optimisation\\1,1\N, -1.2890945453,-0.112353063,-0.0178559617\C,-2.7982480506,-0.1220243235 ,-0.0049245224\H,-3.1372298215,-0.5560227524,0.9357885255\H,-3.1506008 895,0.9031620754,-0.1057158704\H,-3.152752455,-0.7232173402,-0.8428771 34\C,-0.7622076709,-1.5207696506,-0.0038489319\H,-1.1156871799,-2.0434 069573,-0.8935135241\H,0.3282613163,-1.4970845169,0.0083418901\H,-1.13 00103424,-2.0259565585,0.8894586823\C,-0.77902184,0.64324104,1.1788187 378\H,0.311950368,0.6519395046,1.1563968349\H,-1.1709362573,1.65862423 01,1.1431218932\H,-1.12416409,0.1444973159,2.0845464468\C,-0.80577504, 0.5792978667,-1.321328103\H,0.2856480122,0.502305014,-1.3160011887\H,- 1.2247325784,-0.0216071847,-2.132323879\O,-1.2893738446,1.862962343,-1 .3938606824\H,-0.603552091,2.5113229576,-1.1843402131\\Version=ES64L-G 09RevD.01\HF=-289.3947072\RMSD=2.979e-10\RMSF=3.500e-07\Dipole=0.56757 37,-0.4135494,0.4614668\Quadrupole=1.8873374,0.6192706,-2.506608,2.747 4403,-1.4929862,0.2359982\PG=C01 [X(C4H12N1O1)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 23 minutes 25.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 13:58:30 2014.