Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86381/Gau-7630.inp" -scrdir="/home/scan-user-1/run/86381/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7631. 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 25-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341796.cx1b/rwf -------------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-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; ------------------------------ [N(CH3)3(CH2OH)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.23699 1.01114 1.23466 H 0.84393 1.07553 1.13062 H -0.682 2.00746 1.26051 H -0.52668 0.43948 2.11638 C -0.2358 -1.15612 -0.01607 H -0.53104 -1.63563 0.91721 H -0.6751 -1.67585 -0.86952 H 0.84558 -1.09713 -0.1175 C -2.28903 0.28688 -0.01474 H -2.63686 1.3213 -0.01053 H -2.63661 -0.23312 -0.90906 H -2.63674 -0.23059 0.88011 C -0.25195 1.00687 -1.26027 H -0.65784 2.02391 -1.21674 H -0.66134 0.4635 -2.11937 N -0.76557 0.2825 -0.00617 O 1.16535 0.93245 -1.13709 H 1.61872 1.37496 -1.90194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 estimate D2E/DX2 ! ! R2 R(1,3) 1.0915 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.533 estimate D2E/DX2 ! ! R5 R(5,6) 1.09 estimate D2E/DX2 ! ! R6 R(5,7) 1.0915 estimate D2E/DX2 ! ! R7 R(5,8) 1.0877 estimate D2E/DX2 ! ! R8 R(5,16) 1.5331 estimate D2E/DX2 ! ! R9 R(9,10) 1.0913 estimate D2E/DX2 ! ! R10 R(9,11) 1.0913 estimate D2E/DX2 ! ! R11 R(9,12) 1.0906 estimate D2E/DX2 ! ! R12 R(9,16) 1.5235 estimate D2E/DX2 ! ! R13 R(13,14) 1.0959 estimate D2E/DX2 ! ! R14 R(13,15) 1.0959 estimate D2E/DX2 ! ! R15 R(13,16) 1.5366 estimate D2E/DX2 ! ! R16 R(13,17) 1.4246 estimate D2E/DX2 ! ! R17 R(17,18) 0.9931 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.6928 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.8694 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.058 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.5608 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.2074 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.2906 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.5468 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.8994 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.2812 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.6721 estimate D2E/DX2 ! ! A11 A(7,5,16) 108.2269 estimate D2E/DX2 ! ! A12 A(8,5,16) 107.0531 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.6885 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.1782 estimate D2E/DX2 ! ! A15 A(10,9,16) 108.7489 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.1669 estimate D2E/DX2 ! ! A17 A(11,9,16) 108.7671 estimate D2E/DX2 ! ! A18 A(12,9,16) 108.2302 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.6662 estimate D2E/DX2 ! ! A20 A(14,13,16) 106.3355 estimate D2E/DX2 ! ! A21 A(14,13,17) 114.4262 estimate D2E/DX2 ! ! A22 A(15,13,16) 106.332 estimate D2E/DX2 ! ! A23 A(15,13,17) 114.428 estimate D2E/DX2 ! ! A24 A(16,13,17) 103.7304 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.3962 estimate D2E/DX2 ! ! A26 A(1,16,9) 110.3644 estimate D2E/DX2 ! ! A27 A(1,16,13) 108.7405 estimate D2E/DX2 ! ! A28 A(5,16,9) 110.3782 estimate D2E/DX2 ! ! A29 A(5,16,13) 108.7581 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.1654 estimate D2E/DX2 ! ! A31 A(13,17,18) 111.3645 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 64.6657 estimate D2E/DX2 ! ! D2 D(2,1,16,9) -173.7019 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -53.9845 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -175.9921 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -54.3596 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 65.3578 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -56.1173 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 65.5152 estimate D2E/DX2 ! ! D9 D(4,1,16,13) -174.7674 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 56.47 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -65.1542 estimate D2E/DX2 ! ! D12 D(6,5,16,13) 175.1092 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 176.3338 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 54.7096 estimate D2E/DX2 ! ! D15 D(7,5,16,13) -65.027 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -64.3406 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 174.0352 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 54.2986 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 59.1221 estimate D2E/DX2 ! ! D20 D(10,9,16,5) -179.8287 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.3383 estimate D2E/DX2 ! ! D22 D(11,9,16,1) 179.7438 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -59.207 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 60.2834 estimate D2E/DX2 ! ! D25 D(12,9,16,1) -60.5686 estimate D2E/DX2 ! ! D26 D(12,9,16,5) 60.4806 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.971 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -61.3355 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 179.6138 estimate D2E/DX2 ! ! D30 D(14,13,16,9) 59.1255 estimate D2E/DX2 ! ! D31 D(15,13,16,1) -179.3125 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 61.6368 estimate D2E/DX2 ! ! D33 D(15,13,16,9) -58.8515 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 59.6758 estimate D2E/DX2 ! ! D35 D(17,13,16,5) -59.375 estimate D2E/DX2 ! ! D36 D(17,13,16,9) -179.8633 estimate D2E/DX2 ! ! D37 D(14,13,17,18) -64.5419 estimate D2E/DX2 ! ! D38 D(15,13,17,18) 64.6571 estimate D2E/DX2 ! ! D39 D(16,13,17,18) -179.9441 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236988 1.011139 1.234662 2 1 0 0.843934 1.075527 1.130619 3 1 0 -0.681997 2.007458 1.260513 4 1 0 -0.526684 0.439484 2.116383 5 6 0 -0.235799 -1.156118 -0.016074 6 1 0 -0.531040 -1.635632 0.917206 7 1 0 -0.675099 -1.675853 -0.869520 8 1 0 0.845576 -1.097133 -0.117503 9 6 0 -2.289029 0.286883 -0.014744 10 1 0 -2.636861 1.321297 -0.010527 11 1 0 -2.636605 -0.233116 -0.909056 12 1 0 -2.636744 -0.230587 0.880108 13 6 0 -0.251946 1.006868 -1.260265 14 1 0 -0.657843 2.023914 -1.216739 15 1 0 -0.661336 0.463504 -2.119372 16 7 0 -0.765571 0.282498 -0.006172 17 8 0 1.165347 0.932453 -1.137092 18 1 0 1.618715 1.374962 -1.901937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087825 0.000000 3 H 1.091491 1.792717 0.000000 4 H 1.090021 1.804127 1.793092 0.000000 5 C 2.502268 2.731477 3.440491 2.679166 0.000000 6 H 2.681910 3.047373 3.662342 2.396696 1.090006 7 H 3.440850 3.725333 4.254864 3.662280 1.091549 8 H 2.728572 2.505646 3.724365 3.038838 1.087722 9 C 2.509270 3.427721 2.677538 2.769630 2.509583 10 H 2.721412 3.671315 2.430608 3.123169 3.450031 11 H 3.449907 4.241105 3.680719 3.749325 2.722723 12 H 2.725146 3.726098 2.995762 2.535690 2.724754 13 C 2.494975 2.630968 2.745987 3.434990 2.495352 14 H 2.685554 2.943614 2.477424 3.692875 3.425248 15 H 3.424839 3.633573 3.715891 4.237963 2.688516 16 N 1.532967 2.124075 2.141720 2.141717 1.533092 17 O 2.756438 2.294840 3.211982 3.700147 2.753547 18 H 3.662547 3.144256 3.961618 4.650242 3.660883 6 7 8 9 10 6 H 0.000000 7 H 1.792975 0.000000 8 H 1.804349 1.792456 0.000000 9 C 2.766789 2.680997 3.428091 0.000000 10 H 3.746812 3.683651 4.241181 1.091337 0.000000 11 H 3.120206 2.435274 3.674053 1.091330 1.795426 12 H 2.531702 2.999674 3.724605 1.090615 1.789294 13 C 3.435416 2.743854 2.633872 2.493874 2.710817 14 H 4.238169 3.716064 3.634491 2.668864 2.421803 15 H 3.693800 2.477734 2.951923 2.666466 3.014255 16 N 2.141694 2.142124 2.124046 1.523488 2.140292 17 O 3.700396 3.203451 2.293695 3.689057 3.984612 18 H 4.651096 3.954104 3.145346 4.473911 4.657278 11 12 13 14 15 11 H 0.000000 12 H 1.789166 0.000000 13 C 2.710628 3.435077 0.000000 14 H 3.017342 3.659999 1.095915 0.000000 15 H 2.419056 3.657988 1.095860 1.802675 0.000000 16 N 2.140520 2.133082 1.536643 2.123584 2.123498 17 O 3.983138 4.458436 1.424580 2.126418 2.126396 18 H 4.656122 5.331650 2.011618 2.464417 2.465089 16 17 18 16 N 0.000000 17 O 2.330207 0.000000 18 H 3.236081 0.993149 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): 4.5032127 2.6995399 2.6965823 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 283.7512436140 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= 5.01D-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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.390331452 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34378 -14.63924 -10.47168 -10.41316 -10.40287 Alpha occ. eigenvalues -- -10.40284 -1.22281 -1.15920 -0.91709 -0.91088 Alpha occ. eigenvalues -- -0.90230 -0.79442 -0.72431 -0.69337 -0.69062 Alpha occ. eigenvalues -- -0.65306 -0.63648 -0.60125 -0.58647 -0.58092 Alpha occ. eigenvalues -- -0.57402 -0.56924 -0.56901 -0.53765 -0.46686 Alpha virt. eigenvalues -- -0.12166 -0.10011 -0.06691 -0.06474 -0.06339 Alpha virt. eigenvalues -- -0.04693 -0.02645 -0.02315 -0.01864 -0.01166 Alpha virt. eigenvalues -- -0.00389 0.00344 0.01579 0.02157 0.04018 Alpha virt. eigenvalues -- 0.04888 0.05358 0.28926 0.29875 0.29997 Alpha virt. eigenvalues -- 0.32059 0.32597 0.36888 0.41763 0.42701 Alpha virt. eigenvalues -- 0.46855 0.51896 0.55288 0.55481 0.57779 Alpha virt. eigenvalues -- 0.62138 0.62174 0.64183 0.66592 0.67315 Alpha virt. eigenvalues -- 0.69023 0.69974 0.71579 0.71585 0.72681 Alpha virt. eigenvalues -- 0.73525 0.74900 0.75347 0.77973 0.78601 Alpha virt. eigenvalues -- 0.86196 0.89602 1.00070 1.04620 1.12849 Alpha virt. eigenvalues -- 1.17082 1.24789 1.26579 1.28865 1.30689 Alpha virt. eigenvalues -- 1.30851 1.40099 1.46053 1.56612 1.60466 Alpha virt. eigenvalues -- 1.61151 1.62455 1.63451 1.65631 1.66713 Alpha virt. eigenvalues -- 1.67610 1.69464 1.74833 1.76046 1.82813 Alpha virt. eigenvalues -- 1.82956 1.84652 1.85914 1.86171 1.87056 Alpha virt. eigenvalues -- 1.90746 1.90964 1.91898 1.92148 1.92284 Alpha virt. eigenvalues -- 1.94589 2.10052 2.12196 2.14957 2.22198 Alpha virt. eigenvalues -- 2.22712 2.23985 2.33428 2.36415 2.39669 Alpha virt. eigenvalues -- 2.42583 2.44468 2.45501 2.45680 2.46671 Alpha virt. eigenvalues -- 2.47769 2.49063 2.51947 2.61644 2.66991 Alpha virt. eigenvalues -- 2.67087 2.69317 2.69839 2.72965 2.73433 Alpha virt. eigenvalues -- 2.74055 2.80470 2.98328 3.04437 3.06285 Alpha virt. eigenvalues -- 3.07154 3.21550 3.21883 3.22067 3.23844 Alpha virt. eigenvalues -- 3.24271 3.25482 3.30290 3.31147 3.83735 Alpha virt. eigenvalues -- 3.98330 4.31589 4.33145 4.33829 4.34077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939333 0.389569 0.386998 0.389664 -0.042935 -0.003443 2 H 0.389569 0.463723 -0.021531 -0.020740 -0.002084 -0.000372 3 H 0.386998 -0.021531 0.512436 -0.024425 0.003543 0.000062 4 H 0.389664 -0.020740 -0.024425 0.504285 -0.003407 0.003340 5 C -0.042935 -0.002084 0.003543 -0.003407 4.939043 0.389606 6 H -0.003443 -0.000372 0.000062 0.003340 0.389606 0.504502 7 H 0.003543 0.000014 -0.000187 0.000063 0.386973 -0.024465 8 H -0.002057 0.002236 0.000016 -0.000379 0.389658 -0.020737 9 C -0.039037 0.003267 -0.002753 -0.002500 -0.039028 -0.002517 10 H -0.003290 0.000006 0.003345 -0.000312 0.003691 -0.000016 11 H 0.003693 -0.000167 0.000032 -0.000018 -0.003244 -0.000316 12 H -0.002454 0.000008 -0.000418 0.002747 -0.002487 0.002772 13 C -0.037391 -0.006559 -0.001962 0.003653 -0.037415 0.003656 14 H -0.006620 -0.000347 0.003765 -0.000087 0.004469 -0.000127 15 H 0.004460 0.000383 -0.000079 -0.000128 -0.006650 -0.000090 16 N 0.225332 -0.028252 -0.029432 -0.028666 0.225334 -0.028668 17 O -0.007423 0.013766 -0.000486 0.000232 -0.007309 0.000240 18 H 0.000369 -0.000330 -0.000029 -0.000001 0.000369 -0.000002 7 8 9 10 11 12 1 C 0.003543 -0.002057 -0.039037 -0.003290 0.003693 -0.002454 2 H 0.000014 0.002236 0.003267 0.000006 -0.000167 0.000008 3 H -0.000187 0.000016 -0.002753 0.003345 0.000032 -0.000418 4 H 0.000063 -0.000379 -0.002500 -0.000312 -0.000018 0.002747 5 C 0.386973 0.389658 -0.039028 0.003691 -0.003244 -0.002487 6 H -0.024465 -0.020737 -0.002517 -0.000016 -0.000316 0.002772 7 H 0.512408 -0.021523 -0.002736 0.000029 0.003319 -0.000413 8 H -0.021523 0.463573 0.003263 -0.000167 0.000006 0.000009 9 C -0.002736 0.003263 4.911156 0.388566 0.388563 0.391749 10 H 0.000029 -0.000167 0.388566 0.503784 -0.023766 -0.022822 11 H 0.003319 0.000006 0.388563 -0.023766 0.503724 -0.022829 12 H -0.000413 0.000009 0.391749 -0.022822 -0.022829 0.492717 13 C -0.001933 -0.006572 -0.039011 -0.003119 -0.003151 0.003388 14 H -0.000079 0.000374 -0.000845 0.004193 -0.000659 -0.000114 15 H 0.003771 -0.000318 -0.000816 -0.000667 0.004213 -0.000111 16 N -0.029382 -0.028203 0.236644 -0.028658 -0.028645 -0.027730 17 O -0.000509 0.013648 0.001974 0.000004 0.000004 -0.000071 18 H -0.000030 -0.000325 -0.000109 -0.000003 -0.000003 0.000003 13 14 15 16 17 18 1 C -0.037391 -0.006620 0.004460 0.225332 -0.007423 0.000369 2 H -0.006559 -0.000347 0.000383 -0.028252 0.013766 -0.000330 3 H -0.001962 0.003765 -0.000079 -0.029432 -0.000486 -0.000029 4 H 0.003653 -0.000087 -0.000128 -0.028666 0.000232 -0.000001 5 C -0.037415 0.004469 -0.006650 0.225334 -0.007309 0.000369 6 H 0.003656 -0.000127 -0.000090 -0.028668 0.000240 -0.000002 7 H -0.001933 -0.000079 0.003771 -0.029382 -0.000509 -0.000030 8 H -0.006572 0.000374 -0.000318 -0.028203 0.013648 -0.000325 9 C -0.039011 -0.000845 -0.000816 0.236644 0.001974 -0.000109 10 H -0.003119 0.004193 -0.000667 -0.028658 0.000004 -0.000003 11 H -0.003151 -0.000659 0.004213 -0.028645 0.000004 -0.000003 12 H 0.003388 -0.000114 -0.000111 -0.027730 -0.000071 0.000003 13 C 4.711258 0.382996 0.382963 0.222962 0.243095 -0.016575 14 H 0.382996 0.566394 -0.045080 -0.034928 -0.032409 -0.001743 15 H 0.382963 -0.045080 0.566430 -0.034945 -0.032440 -0.001729 16 N 0.222962 -0.034928 -0.034945 6.889029 -0.057650 0.004218 17 O 0.243095 -0.032409 -0.032440 -0.057650 8.111229 0.287037 18 H -0.016575 -0.001743 -0.001729 0.004218 0.287037 0.361632 Mulliken charges: 1 1 C -0.198309 2 H 0.207408 3 H 0.171107 4 H 0.176680 5 C -0.198125 6 H 0.176574 7 H 0.171138 8 H 0.207500 9 C -0.195832 10 H 0.179201 11 H 0.179245 12 H 0.186057 13 C 0.199717 14 H 0.160845 15 H 0.160832 16 N -0.418359 17 O -0.532932 18 H 0.367251 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.356886 5 C 0.357088 9 C 0.348672 13 C 0.521394 16 N -0.418359 17 O -0.165681 Electronic spatial extent (au): = 676.0285 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5478 Y= 2.2562 Z= -1.5811 Tot= 4.4919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8272 YY= -28.7575 ZZ= -26.3476 XY= 0.4178 XZ= -2.4323 YZ= -3.3012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4836 YY= -1.4467 ZZ= 0.9631 XY= 0.4178 XZ= -2.4323 YZ= -3.3012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.3464 YYY= -34.5563 ZZZ= 8.2492 XYY= 16.9902 XXY= -7.6556 XXZ= 0.3176 XZZ= 21.8229 YZZ= -3.5968 YYZ= 1.0429 XYZ= -5.3025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -296.6074 YYYY= -217.4429 ZZZZ= -198.3824 XXXY= 5.8379 XXXZ= 9.5044 YYYX= 0.8383 YYYZ= 9.5659 ZZZX= 3.3573 ZZZY= -0.6737 XXYY= -86.1990 XXZZ= -78.7864 YYZZ= -60.9044 XXYZ= -4.4621 YYXZ= -1.6636 ZZXY= 16.7977 N-N= 2.837512436140D+02 E-N=-1.229718439090D+03 KE= 2.864227216616D+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 6 -0.004211441 -0.004413624 -0.008275995 2 1 -0.000493925 0.000160808 0.002386244 3 1 0.000459626 -0.000640731 0.000235173 4 1 0.000149870 0.000367043 -0.000356182 5 6 -0.004302036 0.009390556 -0.000388947 6 1 0.000180055 0.000150173 -0.000464624 7 1 0.000437996 0.000171124 0.000692762 8 1 -0.000460143 -0.002179097 0.001053698 9 6 0.009961611 -0.000074185 0.000122794 10 1 -0.000123675 -0.000781616 -0.000070435 11 1 -0.000102040 0.000432526 0.000626068 12 1 0.000041772 0.000313536 -0.000501486 13 6 0.017328109 -0.006990213 0.012023952 14 1 0.002327277 0.000507415 -0.000844812 15 1 0.002339161 0.000450243 -0.000899914 16 7 0.000338061 -0.000311206 0.000487416 17 8 -0.010594919 0.012868568 -0.022135776 18 1 -0.013275358 -0.009421319 0.016310062 ------------------------------------------------------------------- Cartesian Forces: Max 0.022135776 RMS 0.006285235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024432188 RMS 0.004388514 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01367 Eigenvalues --- 0.04516 0.04761 0.04933 0.05839 0.05920 Eigenvalues --- 0.05942 0.05959 0.05959 0.06068 0.06069 Eigenvalues --- 0.06460 0.09977 0.13144 0.14349 0.14414 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22035 0.28818 0.29140 0.29151 0.30033 Eigenvalues --- 0.34138 0.34144 0.34634 0.34641 0.34659 Eigenvalues --- 0.34659 0.34742 0.34810 0.34812 0.35065 Eigenvalues --- 0.35077 0.41778 0.48913 RFO step: Lambda=-5.38981141D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04780832 RMS(Int)= 0.00131483 Iteration 2 RMS(Cart)= 0.00179457 RMS(Int)= 0.00021468 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00021468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 -0.00071 0.00000 -0.00199 -0.00199 2.05370 R2 2.06262 -0.00077 0.00000 -0.00218 -0.00218 2.06044 R3 2.05984 -0.00052 0.00000 -0.00147 -0.00147 2.05837 R4 2.89689 -0.00843 0.00000 -0.02839 -0.02839 2.86850 R5 2.05981 -0.00051 0.00000 -0.00145 -0.00145 2.05836 R6 2.06273 -0.00080 0.00000 -0.00227 -0.00227 2.06045 R7 2.05550 -0.00067 0.00000 -0.00189 -0.00189 2.05361 R8 2.89712 -0.00851 0.00000 -0.02866 -0.02866 2.86846 R9 2.06233 -0.00070 0.00000 -0.00199 -0.00199 2.06033 R10 2.06232 -0.00069 0.00000 -0.00195 -0.00195 2.06037 R11 2.06096 -0.00057 0.00000 -0.00163 -0.00163 2.05934 R12 2.87898 -0.00978 0.00000 -0.03199 -0.03199 2.84699 R13 2.07098 -0.00042 0.00000 -0.00122 -0.00122 2.06975 R14 2.07088 -0.00039 0.00000 -0.00113 -0.00113 2.06975 R15 2.90383 -0.00548 0.00000 -0.01867 -0.01867 2.88517 R16 2.69207 -0.02443 0.00000 -0.05774 -0.05774 2.63433 R17 1.87678 -0.02282 0.00000 -0.04614 -0.04614 1.83064 A1 1.93195 -0.00096 0.00000 -0.00138 -0.00148 1.93047 A2 1.95249 -0.00142 0.00000 -0.00935 -0.00933 1.94316 A3 1.86851 0.00328 0.00000 0.02150 0.02146 1.88997 A4 1.92965 -0.00024 0.00000 -0.00500 -0.00501 1.92463 A5 1.88858 0.00006 0.00000 0.00071 0.00066 1.88924 A6 1.89003 -0.00055 0.00000 -0.00540 -0.00540 1.88463 A7 1.92941 -0.00019 0.00000 -0.00475 -0.00477 1.92464 A8 1.95301 -0.00144 0.00000 -0.00953 -0.00951 1.94350 A9 1.88986 -0.00058 0.00000 -0.00558 -0.00558 1.88428 A10 1.93159 -0.00095 0.00000 -0.00124 -0.00133 1.93026 A11 1.88892 -0.00001 0.00000 0.00029 0.00023 1.88915 A12 1.86843 0.00334 0.00000 0.02187 0.02183 1.89026 A13 1.93188 -0.00040 0.00000 -0.00237 -0.00238 1.92950 A14 1.92297 -0.00025 0.00000 -0.00155 -0.00155 1.92142 A15 1.89803 0.00044 0.00000 0.00268 0.00267 1.90070 A16 1.92277 -0.00023 0.00000 -0.00140 -0.00140 1.92138 A17 1.89834 0.00039 0.00000 0.00239 0.00238 1.90073 A18 1.88897 0.00008 0.00000 0.00043 0.00043 1.88941 A19 1.93149 0.00089 0.00000 -0.00373 -0.00432 1.92717 A20 1.85590 -0.00099 0.00000 0.00786 0.00807 1.86398 A21 1.99711 -0.00437 0.00000 -0.02730 -0.02804 1.96907 A22 1.85584 -0.00096 0.00000 0.00812 0.00833 1.86418 A23 1.99715 -0.00436 0.00000 -0.02712 -0.02788 1.96927 A24 1.81044 0.01103 0.00000 0.05231 0.05226 1.86270 A25 1.90932 -0.00032 0.00000 0.00451 0.00393 1.91326 A26 1.92622 -0.00046 0.00000 -0.01462 -0.01453 1.91169 A27 1.89788 0.00145 0.00000 0.02161 0.02130 1.91918 A28 1.92646 -0.00051 0.00000 -0.01504 -0.01495 1.91151 A29 1.89819 0.00147 0.00000 0.02166 0.02134 1.91953 A30 1.90530 -0.00156 0.00000 -0.01705 -0.01682 1.88848 A31 1.94368 -0.00603 0.00000 -0.03646 -0.03646 1.90721 D1 1.12863 0.00070 0.00000 -0.00976 -0.00979 1.11884 D2 -3.03167 -0.00044 0.00000 -0.03494 -0.03494 -3.06661 D3 -0.94221 -0.00173 0.00000 -0.05121 -0.05128 -0.99349 D4 -3.07164 0.00140 0.00000 0.00081 0.00084 -3.07080 D5 -0.94875 0.00026 0.00000 -0.02436 -0.02431 -0.97306 D6 1.14071 -0.00104 0.00000 -0.04064 -0.04065 1.10006 D7 -0.97943 0.00083 0.00000 -0.00784 -0.00783 -0.98726 D8 1.14346 -0.00031 0.00000 -0.03302 -0.03298 1.11048 D9 -3.05027 -0.00160 0.00000 -0.04929 -0.04932 -3.09959 D10 0.98559 -0.00083 0.00000 0.00674 0.00672 0.99231 D11 -1.13716 0.00028 0.00000 0.03166 0.03162 -1.10554 D12 3.05623 0.00159 0.00000 0.04816 0.04819 3.10443 D13 3.07760 -0.00140 0.00000 -0.00196 -0.00199 3.07561 D14 0.95486 -0.00028 0.00000 0.02296 0.02290 0.97776 D15 -1.13493 0.00102 0.00000 0.03946 0.03948 -1.09546 D16 -1.12296 -0.00069 0.00000 0.00876 0.00878 -1.11417 D17 3.03749 0.00042 0.00000 0.03368 0.03368 3.07116 D18 0.94769 0.00173 0.00000 0.05018 0.05025 0.99794 D19 1.03188 0.00052 0.00000 0.00770 0.00772 1.03960 D20 -3.13860 -0.00052 0.00000 -0.00614 -0.00618 3.13841 D21 -1.05310 0.00000 0.00000 0.00067 0.00067 -1.05243 D22 3.13712 0.00053 0.00000 0.00784 0.00786 -3.13820 D23 -1.03336 -0.00051 0.00000 -0.00601 -0.00604 -1.03939 D24 1.05214 0.00001 0.00000 0.00081 0.00081 1.05295 D25 -1.05712 0.00053 0.00000 0.00777 0.00780 -1.04932 D26 1.05559 -0.00052 0.00000 -0.00607 -0.00610 1.04949 D27 3.14109 0.00001 0.00000 0.00075 0.00075 -3.14135 D28 -1.07051 0.00067 0.00000 0.01534 0.01533 -1.05517 D29 3.13485 -0.00063 0.00000 -0.01504 -0.01539 3.11946 D30 1.03193 0.00004 0.00000 0.00039 0.00022 1.03215 D31 -3.12959 0.00059 0.00000 0.01184 0.01219 -3.11740 D32 1.07576 -0.00070 0.00000 -0.01854 -0.01853 1.05723 D33 -1.02715 -0.00003 0.00000 -0.00310 -0.00292 -1.03008 D34 1.04154 0.00062 0.00000 0.01343 0.01360 1.05514 D35 -1.03629 -0.00067 0.00000 -0.01695 -0.01713 -1.05342 D36 -3.13921 -0.00001 0.00000 -0.00152 -0.00152 -3.14073 D37 -1.12647 0.00353 0.00000 0.02888 0.02803 -1.09844 D38 1.12848 -0.00353 0.00000 -0.02861 -0.02777 1.10071 D39 -3.14062 0.00002 0.00000 0.00034 0.00034 -3.14028 Item Value Threshold Converged? Maximum Force 0.024432 0.000002 NO RMS Force 0.004389 0.000001 NO Maximum Displacement 0.206231 0.000006 NO RMS Displacement 0.047167 0.000004 NO Predicted change in Energy=-2.799779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243544 0.994238 1.242368 2 1 0 0.841311 1.041608 1.198612 3 1 0 -0.671331 1.997090 1.253533 4 1 0 -0.580865 0.430326 2.111082 5 6 0 -0.243175 -1.154672 0.002239 6 1 0 -0.585070 -1.625981 0.922791 7 1 0 -0.666810 -1.664782 -0.863310 8 1 0 0.841907 -1.140413 -0.055689 9 6 0 -2.246054 0.291040 -0.021949 10 1 0 -2.591554 1.325130 -0.021281 11 1 0 -2.591138 -0.227239 -0.916965 12 1 0 -2.603343 -0.223566 0.869730 13 6 0 -0.240447 1.001260 -1.251111 14 1 0 -0.645480 2.018151 -1.212517 15 1 0 -0.646682 0.460592 -2.112651 16 7 0 -0.739671 0.279752 -0.001626 17 8 0 1.152397 0.971852 -1.201776 18 1 0 1.509582 1.423163 -1.980992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086770 0.000000 3 H 1.090338 1.789985 0.000000 4 H 1.089241 1.796900 1.788386 0.000000 5 C 2.481075 2.725998 3.417991 2.659600 0.000000 6 H 2.661638 3.037544 3.639159 2.374964 1.089238 7 H 3.418102 3.721626 4.229699 3.639213 1.090346 8 H 2.723947 2.516840 3.721273 3.030907 1.086721 9 C 2.470431 3.403666 2.649003 2.709626 2.470261 10 H 2.686903 3.654188 2.400821 3.064395 3.415386 11 H 3.415541 4.226978 3.652994 3.693597 2.686633 12 H 2.681521 3.684355 2.968382 2.461493 2.681397 13 C 2.493490 2.678241 2.729575 3.427272 2.493780 14 H 2.690057 2.996286 2.466276 3.683975 3.421154 15 H 3.421031 3.676435 3.700356 4.224355 2.691591 16 N 1.517943 2.126147 2.128225 2.124012 1.517926 17 O 2.814781 2.421468 3.225777 3.777893 2.814140 18 H 3.694249 3.271400 3.943086 4.701145 3.694672 6 7 8 9 10 6 H 0.000000 7 H 1.788391 0.000000 8 H 1.797071 1.789816 0.000000 9 C 2.706727 2.650875 3.403777 0.000000 10 H 3.691383 3.654207 4.227144 1.090282 0.000000 11 H 3.060309 2.402591 3.655336 1.090298 1.792234 12 H 2.458254 2.971648 3.683308 1.089755 1.786757 13 C 3.427392 2.727628 2.680912 2.457176 2.673028 14 H 4.224085 3.699513 3.677921 2.638599 2.384644 15 H 3.683951 2.465456 3.001701 2.637760 2.983921 16 N 2.123740 2.128150 2.126307 1.506562 2.126657 17 O 3.779063 3.221167 2.423135 3.661279 3.941516 18 H 4.702851 3.939709 3.274829 4.384559 4.546361 11 12 13 14 15 11 H 0.000000 12 H 1.786741 0.000000 13 C 2.673314 3.403152 0.000000 14 H 2.985752 3.632393 1.095267 0.000000 15 H 2.384048 3.631968 1.095263 1.798954 0.000000 16 N 2.126691 2.117986 1.526765 2.120651 2.120797 17 O 3.941191 4.452611 1.394028 2.080197 2.080328 18 H 4.546635 5.268253 1.942507 2.364077 2.365027 16 17 18 16 N 0.000000 17 O 2.345055 0.000000 18 H 3.206933 0.968731 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): 4.5487246 2.7090613 2.6998437 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 285.1669913297 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= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.014763 0.009360 -0.015585 Rot= 0.999994 -0.000071 -0.002933 -0.001760 Ang= -0.39 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392907196 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0097 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 6 -0.001312222 -0.001232042 -0.004282343 2 1 0.000785052 0.000093657 0.000593194 3 1 0.000638040 0.000290764 0.000446611 4 1 0.000380897 0.000320930 0.000574004 5 6 -0.001354133 0.004337853 -0.001127852 6 1 0.000420118 -0.000669759 0.000013045 7 1 0.000629148 -0.000538731 -0.000013080 8 1 0.000810845 -0.000557270 0.000220928 9 6 0.001597868 -0.000029003 0.000042765 10 1 -0.000781136 -0.000234911 -0.000062934 11 1 -0.000779536 0.000168964 0.000176364 12 1 -0.000785725 0.000119929 -0.000189781 13 6 0.006067505 -0.001266240 0.002242768 14 1 -0.002192378 0.000334080 0.000537355 15 1 -0.002170909 -0.000653010 -0.000012940 16 7 0.001470976 0.000564872 -0.000948143 17 8 -0.004337735 -0.000352773 0.000583936 18 1 0.000913326 -0.000697310 0.001206104 ------------------------------------------------------------------- Cartesian Forces: Max 0.006067505 RMS 0.001562689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005537064 RMS 0.001192410 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.58D-03 DEPred=-2.80D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9575D-01 Trust test= 9.20D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.01367 Eigenvalues --- 0.04733 0.04877 0.04965 0.05573 0.05814 Eigenvalues --- 0.05906 0.05925 0.05931 0.05981 0.06009 Eigenvalues --- 0.06296 0.11085 0.13424 0.14277 0.14530 Eigenvalues --- 0.15351 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16610 Eigenvalues --- 0.24568 0.25301 0.29145 0.29230 0.30942 Eigenvalues --- 0.34141 0.34191 0.34636 0.34644 0.34659 Eigenvalues --- 0.34665 0.34744 0.34811 0.34821 0.35071 Eigenvalues --- 0.35127 0.39523 0.48530 RFO step: Lambda=-6.71915023D-04 EMin= 2.29996742D-03 Quartic linear search produced a step of -0.04909. Iteration 1 RMS(Cart)= 0.02414238 RMS(Int)= 0.00032194 Iteration 2 RMS(Cart)= 0.00034954 RMS(Int)= 0.00003053 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05370 0.00076 0.00010 0.00174 0.00184 2.05554 R2 2.06044 0.00002 0.00011 -0.00029 -0.00018 2.06026 R3 2.05837 0.00017 0.00007 0.00024 0.00031 2.05868 R4 2.86850 -0.00227 0.00139 -0.01195 -0.01056 2.85794 R5 2.05836 0.00017 0.00007 0.00023 0.00030 2.05866 R6 2.06045 0.00002 0.00011 -0.00032 -0.00020 2.06025 R7 2.05361 0.00079 0.00009 0.00183 0.00192 2.05553 R8 2.86846 -0.00227 0.00141 -0.01198 -0.01057 2.85790 R9 2.06033 0.00002 0.00010 -0.00025 -0.00016 2.06018 R10 2.06037 0.00002 0.00010 -0.00025 -0.00016 2.06021 R11 2.05934 0.00005 0.00008 -0.00014 -0.00006 2.05928 R12 2.84699 0.00075 0.00157 -0.00278 -0.00121 2.84578 R13 2.06975 0.00114 0.00006 0.00297 0.00303 2.07278 R14 2.06975 0.00114 0.00006 0.00298 0.00303 2.07278 R15 2.88517 -0.00554 0.00092 -0.02119 -0.02028 2.86489 R16 2.63433 -0.00334 0.00283 -0.01683 -0.01400 2.62033 R17 1.83064 -0.00096 0.00227 -0.00925 -0.00699 1.82365 A1 1.93047 -0.00071 0.00007 -0.00491 -0.00485 1.92563 A2 1.94316 -0.00078 0.00046 -0.00735 -0.00690 1.93626 A3 1.88997 0.00047 -0.00105 0.00544 0.00438 1.89436 A4 1.92463 -0.00061 0.00025 -0.00270 -0.00248 1.92216 A5 1.88924 0.00090 -0.00003 0.00603 0.00599 1.89522 A6 1.88463 0.00084 0.00027 0.00428 0.00453 1.88916 A7 1.92464 -0.00062 0.00023 -0.00266 -0.00245 1.92219 A8 1.94350 -0.00080 0.00047 -0.00759 -0.00713 1.93638 A9 1.88428 0.00088 0.00027 0.00448 0.00474 1.88903 A10 1.93026 -0.00071 0.00007 -0.00485 -0.00480 1.92546 A11 1.88915 0.00091 -0.00001 0.00604 0.00601 1.89516 A12 1.89026 0.00045 -0.00107 0.00538 0.00430 1.89456 A13 1.92950 -0.00088 0.00012 -0.00581 -0.00571 1.92379 A14 1.92142 -0.00082 0.00008 -0.00500 -0.00495 1.91648 A15 1.90070 0.00086 -0.00013 0.00541 0.00527 1.90597 A16 1.92138 -0.00082 0.00007 -0.00492 -0.00487 1.91651 A17 1.90073 0.00086 -0.00012 0.00539 0.00526 1.90598 A18 1.88941 0.00088 -0.00002 0.00542 0.00538 1.89479 A19 1.92717 -0.00044 0.00021 -0.00247 -0.00241 1.92476 A20 1.86398 -0.00019 -0.00040 -0.00719 -0.00756 1.85642 A21 1.96907 0.00253 0.00138 0.01334 0.01464 1.98371 A22 1.86418 -0.00021 -0.00041 -0.00736 -0.00775 1.85643 A23 1.96927 0.00252 0.00137 0.01306 0.01435 1.98362 A24 1.86270 -0.00469 -0.00257 -0.01224 -0.01478 1.84791 A25 1.91326 0.00020 -0.00019 -0.00051 -0.00078 1.91248 A26 1.91169 0.00029 0.00071 0.00616 0.00687 1.91856 A27 1.91918 -0.00066 -0.00105 -0.00743 -0.00850 1.91069 A28 1.91151 0.00031 0.00073 0.00621 0.00694 1.91845 A29 1.91953 -0.00069 -0.00105 -0.00771 -0.00878 1.91075 A30 1.88848 0.00056 0.00083 0.00344 0.00430 1.89277 A31 1.90721 0.00249 0.00179 0.00883 0.01062 1.91784 D1 1.11884 -0.00075 0.00048 -0.05136 -0.05088 1.06796 D2 -3.06661 -0.00007 0.00171 -0.04024 -0.03853 -3.10513 D3 -0.99349 0.00039 0.00252 -0.03677 -0.03426 -1.02775 D4 -3.07080 -0.00083 -0.00004 -0.05068 -0.05073 -3.12153 D5 -0.97306 -0.00014 0.00119 -0.03957 -0.03837 -1.01143 D6 1.10006 0.00032 0.00200 -0.03609 -0.03411 1.06595 D7 -0.98726 -0.00057 0.00038 -0.04814 -0.04775 -1.03501 D8 1.11048 0.00011 0.00162 -0.03702 -0.03539 1.07509 D9 -3.09959 0.00058 0.00242 -0.03355 -0.03113 -3.13071 D10 0.99231 0.00054 -0.00033 0.04466 0.04432 1.03663 D11 -1.10554 -0.00013 -0.00155 0.03357 0.03201 -1.07353 D12 3.10443 -0.00058 -0.00237 0.03024 0.02787 3.13230 D13 3.07561 0.00081 0.00010 0.04737 0.04747 3.12309 D14 0.97776 0.00014 -0.00112 0.03629 0.03516 1.01292 D15 -1.09546 -0.00032 -0.00194 0.03295 0.03102 -1.06443 D16 -1.11417 0.00074 -0.00043 0.04808 0.04765 -1.06652 D17 3.07116 0.00007 -0.00165 0.03700 0.03534 3.10650 D18 0.99794 -0.00039 -0.00247 0.03366 0.03120 1.02914 D19 1.03960 -0.00028 -0.00038 -0.00201 -0.00239 1.03721 D20 3.13841 0.00033 0.00030 0.00499 0.00530 -3.13948 D21 -1.05243 0.00001 -0.00003 0.00133 0.00130 -1.05113 D22 -3.13820 -0.00032 -0.00039 -0.00259 -0.00298 -3.14118 D23 -1.03939 0.00030 0.00030 0.00441 0.00471 -1.03468 D24 1.05295 -0.00003 -0.00004 0.00076 0.00072 1.05367 D25 -1.04932 -0.00030 -0.00038 -0.00225 -0.00264 -1.05196 D26 1.04949 0.00032 0.00030 0.00475 0.00505 1.05454 D27 -3.14135 0.00000 -0.00004 0.00109 0.00105 -3.14030 D28 -1.05517 -0.00067 -0.00075 -0.01149 -0.01223 -1.06740 D29 3.11946 -0.00005 0.00076 -0.00117 -0.00043 3.11903 D30 1.03215 -0.00037 -0.00001 -0.00628 -0.00629 1.02586 D31 -3.11740 0.00004 -0.00060 -0.00130 -0.00188 -3.11928 D32 1.05723 0.00066 0.00091 0.00902 0.00991 1.06715 D33 -1.03008 0.00035 0.00014 0.00391 0.00406 -1.02602 D34 1.05514 -0.00030 -0.00067 -0.00618 -0.00684 1.04830 D35 -1.05342 0.00032 0.00084 0.00414 0.00496 -1.04845 D36 -3.14073 0.00000 0.00007 -0.00097 -0.00090 3.14156 D37 -1.09844 -0.00178 -0.00138 -0.00905 -0.01055 -1.10898 D38 1.10071 0.00179 0.00136 0.00940 0.01089 1.11160 D39 -3.14028 -0.00001 -0.00002 -0.00001 -0.00003 -3.14031 Item Value Threshold Converged? Maximum Force 0.005537 0.000002 NO RMS Force 0.001192 0.000001 NO Maximum Displacement 0.081465 0.000006 NO RMS Displacement 0.024159 0.000004 NO Predicted change in Energy=-3.514136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236251 0.997095 1.227278 2 1 0 0.850947 1.010892 1.195674 3 1 0 -0.628221 2.014433 1.224408 4 1 0 -0.593442 0.460137 2.105282 5 6 0 -0.235911 -1.143065 -0.008368 6 1 0 -0.594558 -1.635421 0.894816 7 1 0 -0.626374 -1.648813 -0.891756 8 1 0 0.851322 -1.122546 -0.034482 9 6 0 -2.249899 0.288908 -0.018130 10 1 0 -2.603340 1.320224 -0.017304 11 1 0 -2.603022 -0.229814 -0.909645 12 1 0 -2.607547 -0.224698 0.873945 13 6 0 -0.249385 0.997982 -1.245405 14 1 0 -0.664411 2.012398 -1.202578 15 1 0 -0.663904 0.453483 -2.102617 16 7 0 -0.744058 0.281338 -0.004406 17 8 0 1.135119 0.959963 -1.178918 18 1 0 1.512965 1.405053 -1.947304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087745 0.000000 3 H 1.090241 1.787697 0.000000 4 H 1.089405 1.793595 1.786893 0.000000 5 C 2.471256 2.696388 3.412248 2.676864 0.000000 6 H 2.677510 3.030342 3.664860 2.420040 1.089396 7 H 3.412233 3.689699 4.230547 3.664832 1.090238 8 H 2.695873 2.462690 3.689782 3.028336 1.087740 9 C 2.471305 3.407320 2.674169 2.698527 2.471191 10 H 2.693791 3.674113 2.434106 3.047099 3.416518 11 H 3.416629 4.231031 3.672964 3.688391 2.692497 12 H 2.690849 3.686649 3.009031 2.458009 2.691938 13 C 2.472718 2.677642 2.697529 3.410976 2.472756 14 H 2.668026 3.008478 2.427257 3.654654 3.400985 15 H 3.400970 3.672084 3.675178 4.208494 2.667962 16 N 1.512357 2.125202 2.127680 2.122602 1.512333 17 O 2.769803 2.392077 3.161843 3.744826 2.769952 18 H 3.647486 3.236037 3.875020 4.664041 3.648417 6 7 8 9 10 6 H 0.000000 7 H 1.786906 0.000000 8 H 1.793656 1.787585 0.000000 9 C 2.697530 2.674662 3.407350 0.000000 10 H 3.688226 3.672635 4.231089 1.090200 0.000000 11 H 3.043968 2.433314 3.673605 1.090214 1.788544 12 H 2.458191 3.011786 3.687160 1.089725 1.783572 13 C 3.410938 2.696797 2.678531 2.451743 2.674542 14 H 4.208388 3.674579 3.672842 2.624330 2.375590 15 H 3.654166 2.426364 3.009478 2.624414 2.976774 16 N 2.122478 2.127610 2.125331 1.505922 2.129878 17 O 3.745420 3.160860 2.393140 3.640891 3.931312 18 H 4.665167 3.875184 3.238119 4.373401 4.547095 11 12 13 14 15 11 H 0.000000 12 H 1.783603 0.000000 13 C 2.675785 3.398164 0.000000 14 H 2.978513 3.618332 1.096869 0.000000 15 H 2.377027 3.619061 1.096867 1.800079 0.000000 16 N 2.129902 2.121359 1.516034 2.106782 2.106786 17 O 3.932147 4.430036 1.386621 2.084823 2.084760 18 H 4.548723 5.253014 1.940167 2.380011 2.380834 16 17 18 16 N 0.000000 17 O 2.317610 0.000000 18 H 3.183040 0.965034 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): 4.5778322 2.7471001 2.7386167 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 286.3852962095 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= 4.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004951 -0.000965 0.002116 Rot= 1.000000 -0.000067 -0.000059 -0.000086 Ang= -0.01 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393165620 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0095 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 6 -0.000454540 -0.000522058 0.000104947 2 1 -0.000177489 0.000120552 0.000122700 3 1 0.000034647 0.000200756 0.000150967 4 1 0.000051173 0.000031449 0.000378111 5 6 -0.000461934 0.000164115 0.000488480 6 1 0.000065419 -0.000351957 0.000163574 7 1 0.000029127 -0.000235103 -0.000088245 8 1 -0.000167425 -0.000156410 -0.000031276 9 6 0.000013818 -0.000323489 0.000557545 10 1 0.000020955 0.000202433 0.000017677 11 1 0.000021265 -0.000106131 -0.000166746 12 1 -0.000091546 -0.000037063 0.000055775 13 6 0.000618477 -0.000258456 0.000436194 14 1 -0.000365080 0.000310843 -0.000743217 15 1 -0.000373098 0.000488045 -0.000641461 16 7 -0.000312253 -0.000424430 0.000748847 17 8 -0.000493332 -0.000111579 0.000188949 18 1 0.002041817 0.001008483 -0.001742821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041817 RMS 0.000501614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194318 RMS 0.000606178 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.58D-04 DEPred=-3.51D-04 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2733D-01 Trust test= 7.35D-01 RLast= 1.76D-01 DXMaxT set to 5.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00238 0.01367 Eigenvalues --- 0.04690 0.04848 0.05223 0.05682 0.05757 Eigenvalues --- 0.05849 0.05861 0.05884 0.05922 0.05942 Eigenvalues --- 0.06144 0.11339 0.13339 0.13890 0.14297 Eigenvalues --- 0.14531 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.16428 Eigenvalues --- 0.24521 0.27648 0.29145 0.30057 0.33982 Eigenvalues --- 0.34141 0.34363 0.34637 0.34646 0.34659 Eigenvalues --- 0.34698 0.34744 0.34811 0.34845 0.35071 Eigenvalues --- 0.36317 0.40239 0.50593 RFO step: Lambda=-7.37246160D-05 EMin= 2.29953965D-03 Quartic linear search produced a step of -0.19891. Iteration 1 RMS(Cart)= 0.00571572 RMS(Int)= 0.00001229 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 -0.00018 -0.00037 0.00015 -0.00021 2.05533 R2 2.06026 0.00017 0.00004 0.00036 0.00040 2.06066 R3 2.05868 0.00027 -0.00006 0.00071 0.00065 2.05933 R4 2.85794 0.00035 0.00210 -0.00178 0.00032 2.85826 R5 2.05866 0.00027 -0.00006 0.00071 0.00065 2.05931 R6 2.06025 0.00017 0.00004 0.00035 0.00039 2.06064 R7 2.05553 -0.00017 -0.00038 0.00020 -0.00018 2.05535 R8 2.85790 0.00036 0.00210 -0.00174 0.00036 2.85825 R9 2.06018 0.00018 0.00003 0.00039 0.00042 2.06060 R10 2.06021 0.00018 0.00003 0.00038 0.00041 2.06062 R11 2.05928 0.00009 0.00001 0.00021 0.00022 2.05951 R12 2.84578 0.00003 0.00024 0.00009 0.00033 2.84611 R13 2.07278 0.00040 -0.00060 0.00179 0.00119 2.07397 R14 2.07278 0.00040 -0.00060 0.00179 0.00119 2.07397 R15 2.86489 0.00319 0.00403 0.00299 0.00703 2.87192 R16 2.62033 0.00145 0.00278 -0.00068 0.00210 2.62244 R17 1.82365 0.00265 0.00139 0.00273 0.00412 1.82777 A1 1.92563 -0.00020 0.00096 -0.00262 -0.00166 1.92397 A2 1.93626 -0.00021 0.00137 -0.00282 -0.00145 1.93481 A3 1.89436 0.00014 -0.00087 0.00159 0.00072 1.89508 A4 1.92216 -0.00022 0.00049 -0.00156 -0.00106 1.92109 A5 1.89522 0.00018 -0.00119 0.00254 0.00135 1.89657 A6 1.88916 0.00034 -0.00090 0.00316 0.00226 1.89142 A7 1.92219 -0.00023 0.00049 -0.00157 -0.00108 1.92111 A8 1.93638 -0.00022 0.00142 -0.00298 -0.00156 1.93482 A9 1.88903 0.00036 -0.00094 0.00331 0.00237 1.89140 A10 1.92546 -0.00019 0.00095 -0.00254 -0.00158 1.92388 A11 1.89516 0.00019 -0.00120 0.00260 0.00141 1.89656 A12 1.89456 0.00012 -0.00086 0.00146 0.00061 1.89518 A13 1.92379 0.00010 0.00114 -0.00135 -0.00021 1.92358 A14 1.91648 0.00001 0.00098 -0.00129 -0.00030 1.91617 A15 1.90597 -0.00013 -0.00105 0.00083 -0.00022 1.90575 A16 1.91651 0.00001 0.00097 -0.00126 -0.00029 1.91622 A17 1.90598 -0.00012 -0.00105 0.00085 -0.00020 1.90579 A18 1.89479 0.00014 -0.00107 0.00231 0.00124 1.89603 A19 1.92476 -0.00044 0.00048 -0.00783 -0.00731 1.91745 A20 1.85642 -0.00006 0.00150 -0.00092 0.00057 1.85699 A21 1.98371 -0.00054 -0.00291 0.00330 0.00040 1.98411 A22 1.85643 -0.00007 0.00154 -0.00101 0.00052 1.85694 A23 1.98362 -0.00054 -0.00285 0.00322 0.00038 1.98400 A24 1.84791 0.00184 0.00294 0.00325 0.00617 1.85409 A25 1.91248 -0.00006 0.00016 -0.00082 -0.00065 1.91182 A26 1.91856 -0.00022 -0.00137 -0.00163 -0.00300 1.91556 A27 1.91069 0.00025 0.00169 0.00128 0.00298 1.91366 A28 1.91845 -0.00020 -0.00138 -0.00152 -0.00290 1.91555 A29 1.91075 0.00024 0.00175 0.00114 0.00289 1.91365 A30 1.89277 -0.00002 -0.00085 0.00158 0.00073 1.89350 A31 1.91784 0.00199 -0.00211 0.01312 0.01100 1.92884 D1 1.06796 0.00032 0.01012 -0.01002 0.00010 1.06805 D2 -3.10513 -0.00011 0.00766 -0.01344 -0.00578 -3.11091 D3 -1.02775 -0.00010 0.00681 -0.01171 -0.00489 -1.03264 D4 -3.12153 0.00026 0.01009 -0.01078 -0.00069 -3.12223 D5 -1.01143 -0.00016 0.00763 -0.01420 -0.00657 -1.01801 D6 1.06595 -0.00015 0.00678 -0.01247 -0.00568 1.06027 D7 -1.03501 0.00030 0.00950 -0.00939 0.00010 -1.03491 D8 1.07509 -0.00013 0.00704 -0.01281 -0.00578 1.06931 D9 -3.13071 -0.00012 0.00619 -0.01108 -0.00489 -3.13560 D10 1.03663 -0.00031 -0.00882 0.00735 -0.00146 1.03517 D11 -1.07353 0.00012 -0.00637 0.01084 0.00447 -1.06905 D12 3.13230 0.00012 -0.00554 0.00912 0.00358 3.13588 D13 3.12309 -0.00027 -0.00944 0.00885 -0.00059 3.12250 D14 1.01292 0.00016 -0.00699 0.01234 0.00534 1.01827 D15 -1.06443 0.00015 -0.00617 0.01062 0.00445 -1.05998 D16 -1.06652 -0.00032 -0.00948 0.00816 -0.00132 -1.06784 D17 3.10650 0.00011 -0.00703 0.01164 0.00461 3.11112 D18 1.02914 0.00011 -0.00621 0.00993 0.00372 1.03286 D19 1.03721 0.00018 0.00048 0.00124 0.00172 1.03893 D20 -3.13948 -0.00015 -0.00105 -0.00177 -0.00282 3.14089 D21 -1.05113 0.00001 -0.00026 -0.00031 -0.00057 -1.05170 D22 -3.14118 0.00015 0.00059 0.00062 0.00121 -3.13997 D23 -1.03468 -0.00019 -0.00094 -0.00239 -0.00333 -1.03801 D24 1.05367 -0.00002 -0.00014 -0.00094 -0.00108 1.05259 D25 -1.05196 0.00017 0.00053 0.00096 0.00148 -1.05048 D26 1.05454 -0.00017 -0.00100 -0.00206 -0.00306 1.05148 D27 -3.14030 0.00000 -0.00021 -0.00060 -0.00081 -3.14111 D28 -1.06740 -0.00017 0.00243 -0.00452 -0.00209 -1.06949 D29 3.11903 -0.00040 0.00009 -0.00500 -0.00492 3.11411 D30 1.02586 -0.00029 0.00125 -0.00479 -0.00354 1.02232 D31 -3.11928 0.00041 0.00037 0.00541 0.00579 -3.11350 D32 1.06715 0.00017 -0.00197 0.00493 0.00296 1.07011 D33 -1.02602 0.00029 -0.00081 0.00515 0.00434 -1.02168 D34 1.04830 0.00012 0.00136 0.00051 0.00187 1.05017 D35 -1.04845 -0.00011 -0.00099 0.00003 -0.00095 -1.04941 D36 3.14156 0.00000 0.00018 0.00025 0.00042 -3.14120 D37 -1.10898 0.00079 0.00210 0.00263 0.00477 -1.10422 D38 1.11160 -0.00079 -0.00217 -0.00260 -0.00480 1.10680 D39 -3.14031 0.00000 0.00001 -0.00006 -0.00005 -3.14036 Item Value Threshold Converged? Maximum Force 0.003194 0.000002 NO RMS Force 0.000606 0.000001 NO Maximum Displacement 0.022180 0.000006 NO RMS Displacement 0.005711 0.000004 NO Predicted change in Energy=-5.377306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238286 0.995492 1.229941 2 1 0 0.848969 1.006989 1.203665 3 1 0 -0.626438 2.014518 1.226573 4 1 0 -0.599524 0.460608 2.107984 5 6 0 -0.237625 -1.144417 -0.005585 6 1 0 -0.599109 -1.637633 0.896414 7 1 0 -0.625078 -1.651080 -0.890029 8 1 0 0.849644 -1.127005 -0.028168 9 6 0 -2.248700 0.287812 -0.016382 10 1 0 -2.602713 1.319168 -0.014606 11 1 0 -2.602272 -0.230355 -0.908307 12 1 0 -2.606352 -0.226587 0.875379 13 6 0 -0.247567 0.999837 -1.248538 14 1 0 -0.665877 2.013674 -1.207931 15 1 0 -0.665950 0.457926 -2.106319 16 7 0 -0.742667 0.281294 -0.004264 17 8 0 1.138533 0.966043 -1.190296 18 1 0 1.521042 1.411262 -1.959041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087633 0.000000 3 H 1.090452 1.786746 0.000000 4 H 1.089750 1.792891 1.786686 0.000000 5 C 2.470979 2.696576 3.412955 2.678479 0.000000 6 H 2.678579 3.030736 3.667146 2.422915 1.089741 7 H 3.412949 3.690759 4.232802 3.667146 1.090444 8 H 2.696558 2.464010 3.690848 3.030470 1.087642 9 C 2.468987 3.406066 2.675478 2.694916 2.468972 10 H 2.691501 3.673656 2.435097 3.042249 3.415110 11 H 3.415148 4.231136 3.674383 3.685980 2.691092 12 H 2.688294 3.683575 3.010971 2.453347 2.688750 13 C 2.478500 2.686213 2.701721 3.417731 2.478479 14 H 2.676331 3.020590 2.434824 3.662200 3.406256 15 H 3.406245 3.681364 3.678683 4.214828 2.676574 16 N 1.512528 2.125801 2.128974 2.124673 1.512522 17 O 2.784608 2.411757 3.171069 3.762308 2.784132 18 H 3.665748 3.258501 3.888923 4.684148 3.666115 6 7 8 9 10 6 H 0.000000 7 H 1.786683 0.000000 8 H 1.792896 1.786690 0.000000 9 C 2.694752 2.675577 3.406109 0.000000 10 H 3.686063 3.674204 4.231160 1.090423 0.000000 11 H 3.041400 2.434767 3.673466 1.090432 1.788777 12 H 2.453674 3.011858 3.683891 1.089843 1.783661 13 C 3.417697 2.701556 2.686379 2.455549 2.677923 14 H 4.214828 3.678743 3.681373 2.627493 2.378591 15 H 3.662273 2.434941 3.021215 2.627142 2.977927 16 N 2.124644 2.128962 2.125872 1.506096 2.130038 17 O 3.762033 3.170144 2.411400 3.648482 3.937495 18 H 4.684488 3.889287 3.259117 4.387142 4.560116 11 12 13 14 15 11 H 0.000000 12 H 1.783695 0.000000 13 C 2.678389 3.402794 0.000000 14 H 2.979105 3.622760 1.097496 0.000000 15 H 2.378720 3.622739 1.097497 1.796512 0.000000 16 N 2.130074 2.122507 1.519752 2.110889 2.110858 17 O 3.937577 4.439993 1.387735 2.086561 2.086490 18 H 4.560775 5.268004 1.949888 2.389494 2.390287 16 17 18 16 N 0.000000 17 O 2.326900 0.000000 18 H 3.197242 0.967214 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): 4.5739789 2.7338818 2.7242794 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 285.9878626971 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001719 0.001554 -0.002809 Rot= 1.000000 0.000020 -0.000406 -0.000228 Ang= 0.05 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393213083 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012503 -0.000069018 -0.000047114 2 1 0.000034080 0.000076096 -0.000047939 3 1 -0.000025304 0.000037221 -0.000009849 4 1 0.000019061 -0.000068592 0.000004005 5 6 -0.000006281 0.000064272 0.000032058 6 1 0.000016892 0.000031399 0.000063505 7 1 -0.000029381 -0.000008383 -0.000035061 8 1 0.000029402 0.000006543 -0.000082445 9 6 -0.000192032 0.000088945 -0.000147414 10 1 0.000033197 0.000063134 -0.000002978 11 1 0.000033046 -0.000026535 -0.000055979 12 1 0.000129183 -0.000012004 0.000015798 13 6 0.000739584 0.000339659 -0.000614317 14 1 -0.000075085 0.000003235 -0.000054488 15 1 -0.000076812 0.000045942 -0.000031744 16 7 0.000225217 -0.000327286 0.000568138 17 8 -0.000803678 -0.000376463 0.000671881 18 1 -0.000038585 0.000131835 -0.000226057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803678 RMS 0.000235097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848168 RMS 0.000150043 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= -4.75D-05 DEPred=-5.38D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.8686D-01 8.7716D-02 Trust test= 8.83D-01 RLast= 2.92D-02 DXMaxT set to 5.27D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00263 0.01367 Eigenvalues --- 0.04736 0.04840 0.05184 0.05625 0.05762 Eigenvalues --- 0.05842 0.05848 0.05874 0.05879 0.05902 Eigenvalues --- 0.06038 0.11358 0.13374 0.13958 0.14298 Eigenvalues --- 0.14588 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16048 0.16596 Eigenvalues --- 0.25053 0.27841 0.29145 0.30036 0.33651 Eigenvalues --- 0.34141 0.34520 0.34618 0.34638 0.34651 Eigenvalues --- 0.34659 0.34747 0.34782 0.34811 0.35071 Eigenvalues --- 0.36387 0.43612 0.49936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.66278086D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89863 0.10137 Iteration 1 RMS(Cart)= 0.00565549 RMS(Int)= 0.00002713 Iteration 2 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05533 0.00004 0.00002 0.00004 0.00006 2.05539 R2 2.06066 0.00004 -0.00004 0.00018 0.00014 2.06080 R3 2.05933 0.00003 -0.00007 0.00021 0.00014 2.05947 R4 2.85826 -0.00009 -0.00003 -0.00041 -0.00044 2.85782 R5 2.05931 0.00003 -0.00007 0.00021 0.00015 2.05946 R6 2.06064 0.00004 -0.00004 0.00018 0.00014 2.06078 R7 2.05535 0.00003 0.00002 0.00003 0.00005 2.05540 R8 2.85825 -0.00008 -0.00004 -0.00039 -0.00043 2.85782 R9 2.06060 0.00005 -0.00004 0.00020 0.00016 2.06076 R10 2.06062 0.00005 -0.00004 0.00019 0.00015 2.06077 R11 2.05951 -0.00002 -0.00002 -0.00002 -0.00004 2.05946 R12 2.84611 0.00000 -0.00003 -0.00014 -0.00017 2.84594 R13 2.07397 0.00003 -0.00012 0.00034 0.00022 2.07418 R14 2.07397 0.00003 -0.00012 0.00034 0.00022 2.07419 R15 2.87192 0.00019 -0.00071 0.00191 0.00120 2.87311 R16 2.62244 -0.00082 -0.00021 -0.00164 -0.00186 2.62058 R17 1.82777 0.00023 -0.00042 0.00098 0.00056 1.82833 A1 1.92397 -0.00002 0.00017 -0.00064 -0.00047 1.92350 A2 1.93481 0.00003 0.00015 -0.00017 -0.00002 1.93479 A3 1.89508 0.00000 -0.00007 0.00026 0.00018 1.89526 A4 1.92109 0.00004 0.00011 0.00003 0.00014 1.92123 A5 1.89657 -0.00002 -0.00014 0.00019 0.00006 1.89662 A6 1.89142 -0.00004 -0.00023 0.00035 0.00012 1.89154 A7 1.92111 0.00004 0.00011 0.00002 0.00013 1.92124 A8 1.93482 0.00003 0.00016 -0.00020 -0.00004 1.93478 A9 1.89140 -0.00004 -0.00024 0.00035 0.00011 1.89151 A10 1.92388 -0.00001 0.00016 -0.00057 -0.00041 1.92347 A11 1.89656 -0.00002 -0.00014 0.00019 0.00005 1.89661 A12 1.89518 0.00000 -0.00006 0.00023 0.00016 1.89534 A13 1.92358 0.00005 0.00002 0.00031 0.00033 1.92392 A14 1.91617 0.00009 0.00003 0.00036 0.00039 1.91656 A15 1.90575 -0.00004 0.00002 -0.00017 -0.00015 1.90560 A16 1.91622 0.00009 0.00003 0.00035 0.00038 1.91660 A17 1.90579 -0.00003 0.00002 -0.00016 -0.00015 1.90564 A18 1.89603 -0.00017 -0.00013 -0.00070 -0.00083 1.89520 A19 1.91745 -0.00013 0.00074 -0.00174 -0.00100 1.91645 A20 1.85699 0.00022 -0.00006 0.00076 0.00070 1.85769 A21 1.98411 0.00025 -0.00004 0.00094 0.00090 1.98501 A22 1.85694 0.00022 -0.00005 0.00082 0.00077 1.85771 A23 1.98400 0.00026 -0.00004 0.00107 0.00103 1.98503 A24 1.85409 -0.00085 -0.00063 -0.00184 -0.00247 1.85162 A25 1.91182 -0.00001 0.00007 -0.00001 0.00006 1.91188 A26 1.91556 0.00004 0.00030 -0.00019 0.00012 1.91568 A27 1.91366 -0.00001 -0.00030 0.00036 0.00006 1.91372 A28 1.91555 0.00004 0.00029 -0.00016 0.00013 1.91568 A29 1.91365 -0.00001 -0.00029 0.00039 0.00010 1.91375 A30 1.89350 -0.00004 -0.00007 -0.00040 -0.00047 1.89303 A31 1.92884 -0.00026 -0.00112 0.00081 -0.00030 1.92854 D1 1.06805 0.00002 -0.00001 0.01141 0.01140 1.07945 D2 -3.11091 0.00008 0.00059 0.01108 0.01167 -3.09924 D3 -1.03264 0.00004 0.00050 0.01070 0.01120 -1.02144 D4 -3.12223 -0.00001 0.00007 0.01090 0.01097 -3.11126 D5 -1.01801 0.00005 0.00067 0.01057 0.01124 -1.00677 D6 1.06027 0.00001 0.00058 0.01019 0.01077 1.07104 D7 -1.03491 0.00000 -0.00001 0.01125 0.01124 -1.02367 D8 1.06931 0.00007 0.00059 0.01093 0.01151 1.08082 D9 -3.13560 0.00003 0.00050 0.01055 0.01104 -3.12456 D10 1.03517 0.00000 0.00015 -0.01122 -0.01107 1.02410 D11 -1.06905 -0.00007 -0.00045 -0.01088 -0.01133 -1.08039 D12 3.13588 -0.00003 -0.00036 -0.01053 -0.01090 3.12498 D13 3.12250 0.00001 0.00006 -0.01088 -0.01082 3.11168 D14 1.01827 -0.00005 -0.00054 -0.01054 -0.01108 1.00719 D15 -1.05998 -0.00002 -0.00045 -0.01019 -0.01064 -1.07063 D16 -1.06784 -0.00001 0.00013 -0.01131 -0.01118 -1.07902 D17 3.11112 -0.00008 -0.00047 -0.01098 -0.01144 3.09967 D18 1.03286 -0.00004 -0.00038 -0.01063 -0.01101 1.02185 D19 1.03893 -0.00003 -0.00017 -0.00057 -0.00075 1.03818 D20 3.14089 0.00000 0.00029 -0.00080 -0.00052 3.14037 D21 -1.05170 -0.00001 0.00006 -0.00066 -0.00060 -1.05230 D22 -3.13997 -0.00001 -0.00012 -0.00040 -0.00052 -3.14049 D23 -1.03801 0.00002 0.00034 -0.00063 -0.00029 -1.03830 D24 1.05259 0.00001 0.00011 -0.00049 -0.00038 1.05221 D25 -1.05048 -0.00002 -0.00015 -0.00049 -0.00064 -1.05112 D26 1.05148 0.00001 0.00031 -0.00072 -0.00041 1.05107 D27 -3.14111 0.00000 0.00008 -0.00058 -0.00049 3.14158 D28 -1.06949 0.00002 0.00021 -0.00131 -0.00110 -1.07059 D29 3.11411 0.00005 0.00050 -0.00177 -0.00127 3.11284 D30 1.02232 0.00003 0.00036 -0.00157 -0.00121 1.02112 D31 -3.11350 -0.00005 -0.00059 -0.00007 -0.00066 -3.11415 D32 1.07011 -0.00002 -0.00030 -0.00053 -0.00083 1.06927 D33 -1.02168 -0.00003 -0.00044 -0.00033 -0.00077 -1.02245 D34 1.05017 -0.00002 -0.00019 -0.00078 -0.00097 1.04920 D35 -1.04941 0.00001 0.00010 -0.00124 -0.00114 -1.05055 D36 -3.14120 -0.00001 -0.00004 -0.00104 -0.00108 3.14091 D37 -1.10422 -0.00013 -0.00048 0.00035 -0.00014 -1.10435 D38 1.10680 0.00013 0.00049 -0.00033 0.00016 1.10696 D39 -3.14036 0.00000 0.00001 0.00008 0.00008 -3.14027 Item Value Threshold Converged? Maximum Force 0.000848 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.019790 0.000006 NO RMS Displacement 0.005655 0.000004 NO Predicted change in Energy=-5.945665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238948 0.995197 1.229911 2 1 0 0.848063 1.016412 1.198759 3 1 0 -0.635648 2.011008 1.231964 4 1 0 -0.591449 0.454097 2.107792 5 6 0 -0.238663 -1.144548 -0.005257 6 1 0 -0.591560 -1.634297 0.902110 7 1 0 -0.634813 -1.654302 -0.884144 8 1 0 0.848369 -1.128044 -0.038641 9 6 0 -2.248730 0.288832 -0.017854 10 1 0 -2.601887 1.320569 -0.015842 11 1 0 -2.601731 -0.228867 -0.910376 12 1 0 -2.606699 -0.225837 0.873596 13 6 0 -0.246526 0.999774 -1.248950 14 1 0 -0.665093 2.013690 -1.209916 15 1 0 -0.663747 0.458012 -2.107542 16 7 0 -0.742802 0.281243 -0.004364 17 8 0 1.138373 0.964882 -1.186370 18 1 0 1.523523 1.409728 -1.954386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087665 0.000000 3 H 1.090526 1.786539 0.000000 4 H 1.089825 1.792968 1.786897 0.000000 5 C 2.470658 2.701921 3.412602 2.673032 0.000000 6 H 2.673205 3.030969 3.660464 2.411443 1.089819 7 H 3.412592 3.697313 4.232306 3.660452 1.090517 8 H 2.701783 2.475853 3.697349 3.030415 1.087670 9 C 2.468824 3.405826 2.670201 2.700419 2.468827 10 H 2.690956 3.670139 2.428955 3.049992 3.414929 11 H 3.414953 4.230869 3.670443 3.690124 2.691059 12 H 2.687773 3.685688 3.002823 2.459020 2.687751 13 C 2.478878 2.681359 2.707203 3.418253 2.478901 14 H 2.678000 3.014286 2.442059 3.666734 3.406980 15 H 3.406995 3.678179 3.683054 4.215955 2.677405 16 N 1.512294 2.125754 2.128867 2.124615 1.512296 17 O 2.781429 2.403284 3.176456 3.755621 2.782257 18 H 3.663044 3.248580 3.895688 4.678422 3.664523 6 7 8 9 10 6 H 0.000000 7 H 1.786890 0.000000 8 H 1.792958 1.786520 0.000000 9 C 2.700179 2.670385 3.405875 0.000000 10 H 3.689889 3.670584 4.230896 1.090507 0.000000 11 H 3.049775 2.429263 3.670372 1.090513 1.789118 12 H 2.458730 3.003081 3.685599 1.089821 1.783955 13 C 3.418251 2.707023 2.681651 2.455577 2.677907 14 H 4.215907 3.682555 3.678715 2.627557 2.378528 15 H 3.666193 2.441190 3.013705 2.628229 2.979194 16 N 2.124585 2.128852 2.125815 1.506007 2.129912 17 O 3.756348 3.177366 2.404521 3.646223 3.935250 18 H 4.679662 3.897707 3.250569 4.385939 4.559047 11 12 13 14 15 11 H 0.000000 12 H 1.783982 0.000000 13 C 2.677906 3.402608 0.000000 14 H 2.978146 3.623028 1.097610 0.000000 15 H 2.379242 3.623519 1.097614 1.796070 0.000000 16 N 2.129950 2.121804 1.520385 2.112053 2.112073 17 O 3.935681 4.436985 1.386752 2.086395 2.086411 18 H 4.559898 5.266051 1.949045 2.389362 2.390265 16 17 18 16 N 0.000000 17 O 2.324504 0.000000 18 H 3.195668 0.967511 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): 4.5737345 2.7364545 2.7264442 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 286.0422946427 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000637 -0.000461 0.001149 Rot= 1.000000 -0.000026 0.000294 0.000137 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393217744 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -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 6 0.000033369 0.000092803 0.000049686 2 1 0.000015350 -0.000041236 -0.000023882 3 1 -0.000005700 0.000001940 -0.000025639 4 1 -0.000019063 0.000007272 -0.000045904 5 6 0.000033123 -0.000081861 -0.000060809 6 1 -0.000013719 0.000034499 -0.000028206 7 1 -0.000008922 0.000020026 -0.000011466 8 1 0.000022072 0.000046781 0.000023951 9 6 -0.000159408 0.000020785 -0.000032047 10 1 0.000020546 -0.000017018 0.000002457 11 1 0.000018956 0.000003609 0.000012535 12 1 0.000004273 -0.000006533 0.000007408 13 6 0.000196002 0.000127323 -0.000203292 14 1 -0.000028502 -0.000031501 0.000065183 15 1 -0.000026432 -0.000042072 0.000063034 16 7 -0.000108640 -0.000135760 0.000235611 17 8 0.000065365 0.000018472 -0.000055338 18 1 -0.000038667 -0.000017529 0.000026719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235611 RMS 0.000070458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165752 RMS 0.000038616 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= -4.66D-06 DEPred=-5.95D-06 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 8.8686D-01 1.4277D-01 Trust test= 7.84D-01 RLast= 4.76D-02 DXMaxT set to 5.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00322 0.01367 Eigenvalues --- 0.04725 0.04843 0.05286 0.05640 0.05749 Eigenvalues --- 0.05777 0.05848 0.05873 0.05882 0.05901 Eigenvalues --- 0.06013 0.11592 0.13363 0.14288 0.14520 Eigenvalues --- 0.14635 0.15873 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16074 0.16597 Eigenvalues --- 0.24047 0.27379 0.29146 0.30260 0.33429 Eigenvalues --- 0.34141 0.34532 0.34635 0.34640 0.34659 Eigenvalues --- 0.34707 0.34751 0.34811 0.34893 0.35072 Eigenvalues --- 0.36340 0.43819 0.49811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.12628083D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80526 0.17484 0.01990 Iteration 1 RMS(Cart)= 0.00144376 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 0.00002 -0.00001 0.00004 0.00003 2.05542 R2 2.06080 0.00000 -0.00004 0.00005 0.00002 2.06081 R3 2.05947 -0.00003 -0.00004 -0.00003 -0.00007 2.05940 R4 2.85782 0.00000 0.00008 -0.00003 0.00005 2.85787 R5 2.05946 -0.00003 -0.00004 -0.00003 -0.00008 2.05938 R6 2.06078 0.00000 -0.00003 0.00005 0.00002 2.06080 R7 2.05540 0.00002 -0.00001 0.00005 0.00005 2.05545 R8 2.85782 -0.00001 0.00008 -0.00005 0.00003 2.85785 R9 2.06076 -0.00002 -0.00004 0.00000 -0.00004 2.06072 R10 2.06077 -0.00002 -0.00004 0.00001 -0.00003 2.06074 R11 2.05946 0.00001 0.00000 0.00001 0.00002 2.05948 R12 2.84594 0.00012 0.00003 0.00031 0.00033 2.84627 R13 2.07418 -0.00002 -0.00007 0.00002 -0.00005 2.07414 R14 2.07419 -0.00002 -0.00007 0.00001 -0.00005 2.07414 R15 2.87311 0.00017 -0.00037 0.00098 0.00061 2.87372 R16 2.62058 0.00002 0.00032 -0.00029 0.00003 2.62061 R17 1.82833 -0.00004 -0.00019 0.00021 0.00001 1.82835 A1 1.92350 0.00004 0.00012 0.00011 0.00023 1.92373 A2 1.93479 0.00004 0.00003 0.00017 0.00020 1.93499 A3 1.89526 -0.00005 -0.00005 -0.00023 -0.00028 1.89498 A4 1.92123 0.00003 -0.00001 0.00017 0.00016 1.92140 A5 1.89662 -0.00002 -0.00004 -0.00008 -0.00012 1.89651 A6 1.89154 -0.00003 -0.00007 -0.00015 -0.00022 1.89133 A7 1.92124 0.00002 0.00000 0.00017 0.00016 1.92141 A8 1.93478 0.00004 0.00004 0.00015 0.00019 1.93496 A9 1.89151 -0.00003 -0.00007 -0.00012 -0.00019 1.89132 A10 1.92347 0.00004 0.00011 0.00015 0.00026 1.92373 A11 1.89661 -0.00002 -0.00004 -0.00007 -0.00011 1.89650 A12 1.89534 -0.00006 -0.00004 -0.00029 -0.00033 1.89501 A13 1.92392 0.00002 -0.00006 0.00020 0.00014 1.92406 A14 1.91656 0.00001 -0.00007 0.00018 0.00011 1.91668 A15 1.90560 -0.00002 0.00003 -0.00015 -0.00011 1.90548 A16 1.91660 0.00001 -0.00007 0.00016 0.00010 1.91669 A17 1.90564 -0.00002 0.00003 -0.00015 -0.00012 1.90553 A18 1.89520 -0.00001 0.00014 -0.00026 -0.00013 1.89507 A19 1.91645 0.00005 0.00034 -0.00014 0.00020 1.91665 A20 1.85769 -0.00010 -0.00015 -0.00034 -0.00049 1.85720 A21 1.98501 0.00000 -0.00018 0.00046 0.00028 1.98529 A22 1.85771 -0.00011 -0.00016 -0.00040 -0.00056 1.85715 A23 1.98503 -0.00001 -0.00021 0.00036 0.00015 1.98518 A24 1.85162 0.00014 0.00036 -0.00006 0.00030 1.85192 A25 1.91188 0.00003 0.00000 0.00030 0.00030 1.91218 A26 1.91568 0.00000 0.00004 0.00020 0.00024 1.91592 A27 1.91372 -0.00002 -0.00007 -0.00025 -0.00033 1.91340 A28 1.91568 0.00001 0.00003 0.00022 0.00025 1.91593 A29 1.91375 -0.00004 -0.00008 -0.00034 -0.00042 1.91333 A30 1.89303 0.00002 0.00008 -0.00013 -0.00006 1.89297 A31 1.92854 -0.00004 -0.00016 -0.00018 -0.00034 1.92820 D1 1.07945 -0.00004 -0.00222 -0.00112 -0.00334 1.07611 D2 -3.09924 -0.00001 -0.00216 -0.00053 -0.00269 -3.10193 D3 -1.02144 0.00000 -0.00208 -0.00073 -0.00281 -1.02425 D4 -3.11126 -0.00003 -0.00212 -0.00117 -0.00329 -3.11455 D5 -1.00677 0.00000 -0.00206 -0.00058 -0.00264 -1.00941 D6 1.07104 0.00001 -0.00198 -0.00078 -0.00276 1.06827 D7 -1.02367 -0.00003 -0.00219 -0.00110 -0.00329 -1.02696 D8 1.08082 0.00000 -0.00213 -0.00051 -0.00264 1.07819 D9 -3.12456 0.00001 -0.00205 -0.00071 -0.00276 -3.12732 D10 1.02410 0.00003 0.00218 0.00047 0.00266 1.02676 D11 -1.08039 0.00000 0.00212 -0.00010 0.00201 -1.07837 D12 3.12498 -0.00001 0.00205 0.00013 0.00218 3.12716 D13 3.11168 0.00003 0.00212 0.00056 0.00268 3.11436 D14 1.00719 0.00000 0.00205 -0.00001 0.00204 1.00923 D15 -1.07063 0.00000 0.00198 0.00022 0.00221 -1.06842 D16 -1.07902 0.00003 0.00220 0.00053 0.00273 -1.07629 D17 3.09967 0.00001 0.00214 -0.00005 0.00209 3.10176 D18 1.02185 0.00000 0.00207 0.00019 0.00226 1.02411 D19 1.03818 -0.00002 0.00011 -0.00063 -0.00051 1.03766 D20 3.14037 0.00003 0.00016 0.00001 0.00017 3.14054 D21 -1.05230 0.00000 0.00013 -0.00036 -0.00023 -1.05253 D22 -3.14049 -0.00002 0.00008 -0.00056 -0.00048 -3.14097 D23 -1.03830 0.00003 0.00012 0.00008 0.00020 -1.03810 D24 1.05221 0.00000 0.00010 -0.00029 -0.00019 1.05202 D25 -1.05112 -0.00002 0.00010 -0.00060 -0.00051 -1.05163 D26 1.05107 0.00003 0.00014 0.00003 0.00017 1.05124 D27 3.14158 0.00000 0.00011 -0.00033 -0.00022 3.14136 D28 -1.07059 -0.00002 0.00026 0.00062 0.00087 -1.06971 D29 3.11284 -0.00002 0.00035 0.00062 0.00097 3.11381 D30 1.02112 -0.00002 0.00031 0.00063 0.00094 1.02206 D31 -3.11415 0.00002 0.00001 0.00113 0.00115 -3.11301 D32 1.06927 0.00002 0.00010 0.00114 0.00124 1.07051 D33 -1.02245 0.00002 0.00006 0.00115 0.00121 -1.02124 D34 1.04920 0.00001 0.00015 0.00095 0.00110 1.05031 D35 -1.05055 0.00001 0.00024 0.00096 0.00120 -1.04936 D36 3.14091 0.00001 0.00020 0.00097 0.00117 -3.14111 D37 -1.10435 -0.00003 -0.00007 -0.00029 -0.00036 -1.10471 D38 1.10696 0.00004 0.00006 0.00024 0.00031 1.10726 D39 -3.14027 0.00000 -0.00002 -0.00009 -0.00010 -3.14038 Item Value Threshold Converged? Maximum Force 0.000166 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.004594 0.000006 NO RMS Displacement 0.001444 0.000004 NO Predicted change in Energy=-5.788233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238906 0.995461 1.230065 2 1 0 0.848197 1.014145 1.199870 3 1 0 -0.633519 2.012097 1.230396 4 1 0 -0.593631 0.455980 2.107997 5 6 0 -0.238151 -1.144451 -0.005402 6 1 0 -0.592726 -1.635136 0.900757 7 1 0 -0.632382 -1.653318 -0.885677 8 1 0 0.848959 -1.127098 -0.036534 9 6 0 -2.248997 0.288490 -0.017598 10 1 0 -2.602198 1.320188 -0.015367 11 1 0 -2.601709 -0.229093 -0.910281 12 1 0 -2.606832 -0.226474 0.873745 13 6 0 -0.246602 0.999940 -1.248798 14 1 0 -0.664798 2.013946 -1.208804 15 1 0 -0.664987 0.458486 -2.106981 16 7 0 -0.742893 0.281143 -0.003975 17 8 0 1.138340 0.964170 -1.187308 18 1 0 1.522867 1.409072 -1.955614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087683 0.000000 3 H 1.090536 1.786707 0.000000 4 H 1.089786 1.793072 1.786974 0.000000 5 C 2.470952 2.700439 3.412815 2.674733 0.000000 6 H 2.674635 3.030580 3.662326 2.414579 1.089779 7 H 3.412802 3.695535 4.232379 3.662338 1.090526 8 H 2.700552 2.472573 3.695592 3.030877 1.087695 9 C 2.469197 3.406085 2.671718 2.699341 2.469204 10 H 2.691040 3.670924 2.430300 3.047929 3.415151 11 H 3.415179 4.230866 3.671403 3.689404 2.691299 12 H 2.688338 3.685474 3.005389 2.458069 2.688165 13 C 2.478879 2.682305 2.705655 3.418244 2.478814 14 H 2.677084 3.015040 2.439401 3.665172 3.406710 15 H 3.406723 3.678824 3.681410 4.215582 2.677354 16 N 1.512319 2.125583 2.128811 2.124447 1.512311 17 O 2.782351 2.405265 3.175362 3.757261 2.781710 18 H 3.663805 3.250881 3.894136 4.679837 3.664013 6 7 8 9 10 6 H 0.000000 7 H 1.786967 0.000000 8 H 1.793062 1.786708 0.000000 9 C 2.699434 2.671633 3.406109 0.000000 10 H 3.689336 3.671423 4.230856 1.090484 0.000000 11 H 3.048414 2.430487 3.671098 1.090495 1.789174 12 H 2.457984 3.004979 3.685407 1.089829 1.784013 13 C 3.418188 2.705635 2.682187 2.455931 2.678198 14 H 4.215594 3.681614 3.678564 2.627899 2.378888 15 H 3.665373 2.439746 3.015436 2.627452 2.978282 16 N 2.124433 2.128791 2.125605 1.506183 2.129966 17 O 3.756726 3.174536 2.404458 3.646754 3.935965 18 H 4.679934 3.894623 3.251026 4.386178 4.559453 11 12 13 14 15 11 H 0.000000 12 H 1.784034 0.000000 13 C 2.677993 3.402935 0.000000 14 H 2.978585 3.623256 1.097586 0.000000 15 H 2.378182 3.622797 1.097587 1.796157 0.000000 16 N 2.130006 2.121871 1.520709 2.111946 2.111907 17 O 3.935555 4.437554 1.386768 2.086576 2.086505 18 H 4.559433 5.266374 1.948845 2.389451 2.390236 16 17 18 16 N 0.000000 17 O 2.325046 0.000000 18 H 3.196057 0.967519 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): 4.5734301 2.7359117 2.7260543 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 286.0271968103 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000061 -0.000141 -0.000125 Rot= 1.000000 0.000037 -0.000061 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218358 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -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 6 -0.000000577 0.000007577 -0.000019074 2 1 0.000003607 -0.000002453 0.000000578 3 1 0.000000469 -0.000009247 -0.000000597 4 1 0.000002834 0.000003362 0.000000402 5 6 0.000006560 0.000001969 -0.000012835 6 1 -0.000002259 0.000000638 -0.000001828 7 1 0.000001455 0.000005464 0.000007401 8 1 -0.000005320 -0.000003675 0.000003747 9 6 -0.000024292 0.000009871 -0.000011526 10 1 0.000006547 -0.000006765 0.000000160 11 1 0.000006906 0.000001536 0.000009104 12 1 -0.000001341 0.000000889 0.000000509 13 6 0.000079338 0.000035969 -0.000083338 14 1 0.000000033 -0.000006235 0.000021107 15 1 0.000000890 -0.000015807 0.000013857 16 7 -0.000033180 -0.000038922 0.000069059 17 8 -0.000026253 0.000035227 -0.000032952 18 1 -0.000015416 -0.000019397 0.000036225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083338 RMS 0.000023469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063834 RMS 0.000011413 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= -6.13D-07 DEPred=-5.79D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.19D-02 DXMaxT set to 5.27D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00235 0.00351 0.01367 Eigenvalues --- 0.04620 0.04856 0.05143 0.05691 0.05759 Eigenvalues --- 0.05791 0.05849 0.05876 0.05883 0.05907 Eigenvalues --- 0.06008 0.10376 0.13364 0.14237 0.14533 Eigenvalues --- 0.14976 0.15892 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16183 0.16568 Eigenvalues --- 0.23760 0.26777 0.29146 0.29759 0.33163 Eigenvalues --- 0.34141 0.34209 0.34635 0.34641 0.34655 Eigenvalues --- 0.34661 0.34744 0.34811 0.34852 0.35090 Eigenvalues --- 0.35946 0.43578 0.50115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.90366166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03753 -0.04727 0.00737 0.00237 Iteration 1 RMS(Cart)= 0.00091839 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05542 0.00000 0.00000 0.00002 0.00002 2.05544 R2 2.06081 -0.00001 0.00000 -0.00002 -0.00002 2.06079 R3 2.05940 0.00000 -0.00001 -0.00001 -0.00001 2.05938 R4 2.85787 -0.00001 0.00001 -0.00007 -0.00006 2.85781 R5 2.05938 0.00000 -0.00001 0.00000 -0.00001 2.05937 R6 2.06080 -0.00001 0.00000 -0.00002 -0.00002 2.06078 R7 2.05545 -0.00001 0.00000 -0.00001 -0.00001 2.05544 R8 2.85785 0.00000 0.00000 -0.00003 -0.00003 2.85782 R9 2.06072 -0.00001 0.00000 -0.00002 -0.00003 2.06069 R10 2.06074 -0.00001 0.00000 -0.00003 -0.00003 2.06070 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84627 0.00001 0.00001 0.00008 0.00009 2.84636 R13 2.07414 0.00000 -0.00001 0.00000 -0.00001 2.07413 R14 2.07414 0.00000 -0.00001 0.00000 -0.00001 2.07413 R15 2.87372 0.00006 -0.00001 0.00039 0.00038 2.87411 R16 2.62061 -0.00004 0.00001 -0.00017 -0.00016 2.62046 R17 1.82835 -0.00004 -0.00001 -0.00005 -0.00007 1.82828 A1 1.92373 0.00000 0.00002 0.00002 0.00004 1.92377 A2 1.93499 0.00000 0.00001 -0.00001 0.00000 1.93498 A3 1.89498 0.00000 -0.00001 -0.00003 -0.00005 1.89494 A4 1.92140 0.00000 0.00001 0.00001 0.00001 1.92141 A5 1.89651 0.00000 -0.00001 -0.00001 -0.00002 1.89649 A6 1.89133 0.00001 -0.00001 0.00003 0.00002 1.89134 A7 1.92141 0.00000 0.00001 0.00000 0.00000 1.92141 A8 1.93496 0.00000 0.00001 0.00000 0.00001 1.93498 A9 1.89132 0.00000 -0.00001 -0.00002 -0.00003 1.89129 A10 1.92373 0.00000 0.00002 0.00002 0.00004 1.92377 A11 1.89650 0.00000 -0.00001 -0.00003 -0.00004 1.89646 A12 1.89501 0.00001 -0.00002 0.00003 0.00001 1.89502 A13 1.92406 0.00001 0.00000 0.00006 0.00006 1.92412 A14 1.91668 0.00000 0.00000 0.00003 0.00003 1.91670 A15 1.90548 -0.00001 0.00000 -0.00005 -0.00005 1.90543 A16 1.91669 0.00000 0.00000 0.00002 0.00002 1.91672 A17 1.90553 0.00000 0.00000 -0.00004 -0.00005 1.90548 A18 1.89507 0.00000 0.00000 -0.00001 -0.00001 1.89506 A19 1.91665 0.00002 0.00003 0.00010 0.00013 1.91679 A20 1.85720 -0.00002 -0.00003 -0.00026 -0.00029 1.85691 A21 1.98529 0.00000 0.00000 0.00001 0.00002 1.98531 A22 1.85715 -0.00002 -0.00003 -0.00016 -0.00019 1.85696 A23 1.98518 0.00001 -0.00001 0.00020 0.00020 1.98538 A24 1.85192 0.00002 0.00002 0.00005 0.00007 1.85200 A25 1.91218 0.00000 0.00001 0.00007 0.00009 1.91227 A26 1.91592 0.00001 0.00002 0.00008 0.00009 1.91601 A27 1.91340 -0.00001 -0.00002 -0.00016 -0.00018 1.91322 A28 1.91593 0.00000 0.00002 0.00007 0.00008 1.91602 A29 1.91333 0.00000 -0.00002 -0.00003 -0.00005 1.91328 A30 1.89297 0.00000 0.00000 -0.00003 -0.00003 1.89294 A31 1.92820 0.00000 -0.00004 0.00005 0.00002 1.92821 D1 1.07611 0.00000 -0.00024 -0.00004 -0.00028 1.07583 D2 -3.10193 0.00000 -0.00020 0.00014 -0.00007 -3.10200 D3 -1.02425 0.00000 -0.00020 0.00005 -0.00016 -1.02441 D4 -3.11455 0.00000 -0.00023 -0.00004 -0.00027 -3.11482 D5 -1.00941 0.00000 -0.00019 0.00013 -0.00006 -1.00947 D6 1.06827 0.00000 -0.00020 0.00004 -0.00015 1.06812 D7 -1.02696 0.00000 -0.00023 -0.00002 -0.00026 -1.02721 D8 1.07819 0.00000 -0.00020 0.00015 -0.00005 1.07814 D9 -3.12732 0.00000 -0.00020 0.00006 -0.00014 -3.12745 D10 1.02676 0.00001 0.00021 0.00052 0.00073 1.02749 D11 -1.07837 0.00000 0.00018 0.00034 0.00051 -1.07786 D12 3.12716 0.00000 0.00018 0.00035 0.00053 3.12769 D13 3.11436 0.00000 0.00021 0.00048 0.00069 3.11505 D14 1.00923 0.00000 0.00017 0.00030 0.00048 1.00970 D15 -1.06842 0.00000 0.00018 0.00032 0.00049 -1.06793 D16 -1.07629 0.00001 0.00021 0.00051 0.00072 -1.07557 D17 3.10176 0.00000 0.00018 0.00033 0.00051 3.10227 D18 1.02411 0.00000 0.00018 0.00034 0.00053 1.02464 D19 1.03766 0.00000 -0.00002 0.00018 0.00016 1.03783 D20 3.14054 0.00000 0.00002 0.00036 0.00038 3.14091 D21 -1.05253 0.00000 0.00000 0.00035 0.00035 -1.05218 D22 -3.14097 0.00000 -0.00002 0.00019 0.00018 -3.14079 D23 -1.03810 0.00000 0.00002 0.00037 0.00039 -1.03771 D24 1.05202 0.00000 0.00000 0.00036 0.00036 1.05238 D25 -1.05163 0.00000 -0.00002 0.00019 0.00017 -1.05146 D26 1.05124 0.00000 0.00002 0.00037 0.00038 1.05162 D27 3.14136 0.00000 0.00000 0.00035 0.00035 -3.14147 D28 -1.06971 0.00000 0.00005 -0.00197 -0.00192 -1.07163 D29 3.11381 0.00000 0.00006 -0.00194 -0.00188 3.11193 D30 1.02206 0.00000 0.00006 -0.00199 -0.00193 1.02013 D31 -3.11301 0.00000 0.00004 -0.00188 -0.00184 -3.11485 D32 1.07051 0.00000 0.00005 -0.00185 -0.00181 1.06871 D33 -1.02124 0.00000 0.00004 -0.00190 -0.00186 -1.02309 D34 1.05031 -0.00001 0.00005 -0.00206 -0.00201 1.04830 D35 -1.04936 -0.00001 0.00006 -0.00203 -0.00197 -1.05133 D36 -3.14111 -0.00001 0.00005 -0.00208 -0.00203 3.14005 D37 -1.10471 -0.00001 -0.00002 -0.00014 -0.00016 -1.10487 D38 1.10726 0.00001 0.00002 0.00019 0.00021 1.10748 D39 -3.14038 0.00001 0.00000 0.00014 0.00014 -3.14024 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.003483 0.000006 NO RMS Displacement 0.000918 0.000004 NO Predicted change in Energy=-7.817445D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238486 0.995305 1.229821 2 1 0 0.848629 1.013538 1.199410 3 1 0 -0.632717 2.012077 1.229970 4 1 0 -0.593253 0.456159 2.107934 5 6 0 -0.238484 -1.144759 -0.005453 6 1 0 -0.593514 -1.635503 0.900489 7 1 0 -0.632533 -1.653358 -0.885951 8 1 0 0.848639 -1.127638 -0.036176 9 6 0 -2.249080 0.288701 -0.017417 10 1 0 -2.601924 1.320506 -0.015523 11 1 0 -2.601986 -0.229120 -0.909864 12 1 0 -2.606954 -0.225833 0.874163 13 6 0 -0.246544 0.999656 -1.249024 14 1 0 -0.666241 2.013064 -1.209740 15 1 0 -0.663706 0.457014 -2.107049 16 7 0 -0.742929 0.280924 -0.003955 17 8 0 1.138318 0.965902 -1.186462 18 1 0 1.522795 1.410915 -1.954682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087693 0.000000 3 H 1.090525 1.786729 0.000000 4 H 1.089780 1.793073 1.786969 0.000000 5 C 2.470987 2.700325 3.412815 2.674921 0.000000 6 H 2.675006 3.030932 3.662641 2.415156 1.089774 7 H 3.412796 3.695254 4.232320 3.662643 1.090516 8 H 2.700273 2.472106 3.695315 3.030623 1.087691 9 C 2.469288 3.406150 2.671822 2.699430 2.469301 10 H 2.691185 3.671050 2.430494 3.048101 3.415184 11 H 3.415202 4.230837 3.671495 3.689406 2.691189 12 H 2.688366 3.685496 3.005404 2.458108 2.688457 13 C 2.478862 2.682243 2.705465 3.418298 2.478921 14 H 2.677736 3.016271 2.439941 3.665547 3.406630 15 H 3.406651 3.678253 3.681695 4.215571 2.676415 16 N 1.512286 2.125528 2.128758 2.124426 1.512296 17 O 2.781165 2.403866 3.173357 3.756490 2.783030 18 H 3.662772 3.249724 3.892254 4.679109 3.665115 6 7 8 9 10 6 H 0.000000 7 H 1.786956 0.000000 8 H 1.793062 1.786720 0.000000 9 C 2.699262 2.671922 3.406205 0.000000 10 H 3.689279 3.671513 4.230865 1.090470 0.000000 11 H 3.047827 2.430590 3.671168 1.090478 1.789186 12 H 2.458009 3.005689 3.685525 1.089831 1.784021 13 C 3.418312 2.705419 2.682499 2.456108 2.678112 14 H 4.215495 3.680846 3.679147 2.626870 2.377532 15 H 3.664538 2.438384 3.014435 2.628365 2.979394 16 N 2.124391 2.128743 2.125599 1.506231 2.129959 17 O 3.757913 3.175963 2.406237 3.646880 3.935257 18 H 4.680964 3.895817 3.252599 4.386274 4.558707 11 12 13 14 15 11 H 0.000000 12 H 1.784036 0.000000 13 C 2.678251 3.403128 0.000000 14 H 2.977318 3.622385 1.097582 0.000000 15 H 2.379278 3.623550 1.097584 1.796235 0.000000 16 N 2.130001 2.121905 1.520911 2.111897 2.111939 17 O 3.936300 4.437733 1.386686 2.086511 2.086561 18 H 4.560173 5.266511 1.948755 2.389435 2.390382 16 17 18 16 N 0.000000 17 O 2.325212 0.000000 18 H 3.196204 0.967482 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): 4.5733556 2.7357532 2.7259052 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 286.0232205351 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000063 0.000335 0.000089 Rot= 1.000000 -0.000068 0.000019 -0.000053 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218342 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -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 6 0.000001697 -0.000007073 -0.000003635 2 1 -0.000012624 0.000006554 0.000009053 3 1 0.000002019 -0.000000938 0.000002561 4 1 -0.000004053 -0.000000896 0.000004369 5 6 -0.000010182 0.000025741 -0.000002267 6 1 0.000007438 -0.000008341 0.000003607 7 1 -0.000000568 -0.000003303 0.000006345 8 1 0.000006149 -0.000000470 -0.000000287 9 6 0.000021331 -0.000001793 -0.000003865 10 1 -0.000000510 -0.000002729 0.000002247 11 1 -0.000001313 0.000000088 -0.000003058 12 1 -0.000000815 -0.000001880 -0.000002560 13 6 -0.000013004 0.000021174 0.000001539 14 1 0.000008715 0.000002467 -0.000000651 15 1 0.000007822 -0.000001587 0.000001225 16 7 0.000001582 0.000000492 -0.000002259 17 8 -0.000014990 -0.000020281 -0.000017096 18 1 0.000001306 -0.000007224 0.000004732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025741 RMS 0.000008261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019185 RMS 0.000007440 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= 1.60D-08 DEPred=-7.82D-08 R=-2.05D-01 Trust test=-2.05D-01 RLast= 6.16D-03 DXMaxT set to 2.64D-01 ITU= -1 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00302 0.00537 0.01373 Eigenvalues --- 0.04369 0.04895 0.05028 0.05758 0.05809 Eigenvalues --- 0.05849 0.05875 0.05878 0.05884 0.06016 Eigenvalues --- 0.06151 0.08755 0.13364 0.14453 0.14679 Eigenvalues --- 0.15232 0.15895 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16151 0.16237 0.16552 Eigenvalues --- 0.22636 0.26470 0.29205 0.29705 0.32804 Eigenvalues --- 0.33965 0.34143 0.34637 0.34650 0.34662 Eigenvalues --- 0.34676 0.34743 0.34812 0.34884 0.35176 Eigenvalues --- 0.35677 0.43822 0.49919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.83547447D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.44758 0.67087 -0.09121 -0.02513 -0.00211 Iteration 1 RMS(Cart)= 0.00061449 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05544 -0.00001 -0.00001 -0.00001 -0.00001 2.05543 R2 2.06079 0.00000 0.00002 -0.00003 -0.00001 2.06079 R3 2.05938 0.00001 0.00000 0.00001 0.00001 2.05939 R4 2.85781 0.00000 0.00003 -0.00004 -0.00001 2.85780 R5 2.05937 0.00000 0.00000 0.00001 0.00001 2.05938 R6 2.06078 0.00000 0.00002 -0.00003 -0.00001 2.06077 R7 2.05544 0.00001 0.00001 -0.00001 0.00000 2.05544 R8 2.85782 -0.00001 0.00001 -0.00004 -0.00003 2.85780 R9 2.06069 0.00000 0.00002 -0.00002 -0.00001 2.06068 R10 2.06070 0.00000 0.00002 -0.00002 0.00000 2.06070 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84636 -0.00002 -0.00001 -0.00002 -0.00004 2.84633 R13 2.07413 0.00000 0.00001 -0.00001 0.00000 2.07413 R14 2.07413 0.00000 0.00001 -0.00001 0.00000 2.07413 R15 2.87411 0.00000 -0.00009 0.00010 0.00001 2.87412 R16 2.62046 -0.00001 0.00004 -0.00008 -0.00004 2.62042 R17 1.82828 -0.00001 0.00006 -0.00009 -0.00002 1.82825 A1 1.92377 -0.00001 -0.00001 -0.00002 -0.00003 1.92374 A2 1.93498 0.00000 0.00002 -0.00004 -0.00002 1.93496 A3 1.89494 0.00002 0.00000 0.00006 0.00006 1.89500 A4 1.92141 0.00000 0.00001 -0.00004 -0.00003 1.92138 A5 1.89649 0.00000 0.00000 0.00001 0.00001 1.89650 A6 1.89134 0.00000 -0.00003 0.00003 0.00001 1.89135 A7 1.92141 -0.00001 0.00002 -0.00004 -0.00002 1.92139 A8 1.93498 -0.00001 0.00001 -0.00005 -0.00004 1.93494 A9 1.89129 0.00001 0.00000 0.00004 0.00005 1.89134 A10 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92375 A11 1.89646 0.00000 0.00001 0.00001 0.00002 1.89648 A12 1.89502 0.00000 -0.00004 0.00006 0.00001 1.89504 A13 1.92412 0.00000 -0.00001 0.00001 0.00000 1.92412 A14 1.91670 0.00000 0.00001 -0.00002 -0.00001 1.91669 A15 1.90543 0.00000 0.00001 0.00000 0.00001 1.90544 A16 1.91672 0.00000 0.00001 -0.00002 -0.00001 1.91671 A17 1.90548 0.00000 0.00001 0.00000 0.00000 1.90548 A18 1.89506 0.00000 -0.00003 0.00004 0.00001 1.89507 A19 1.91679 0.00000 -0.00009 0.00013 0.00003 1.91682 A20 1.85691 0.00001 0.00012 -0.00007 0.00005 1.85696 A21 1.98531 0.00001 0.00005 0.00000 0.00005 1.98535 A22 1.85696 0.00000 0.00006 -0.00008 -0.00002 1.85694 A23 1.98538 -0.00001 -0.00006 -0.00002 -0.00008 1.98530 A24 1.85200 -0.00001 -0.00006 0.00003 -0.00003 1.85196 A25 1.91227 0.00000 -0.00001 -0.00001 -0.00002 1.91225 A26 1.91601 -0.00001 -0.00002 0.00001 -0.00002 1.91599 A27 1.91322 0.00002 0.00007 0.00000 0.00007 1.91329 A28 1.91602 0.00001 -0.00002 0.00001 -0.00001 1.91601 A29 1.91328 -0.00001 -0.00001 -0.00001 -0.00002 1.91326 A30 1.89294 0.00000 0.00000 0.00000 -0.00001 1.89293 A31 1.92821 0.00001 -0.00003 0.00008 0.00005 1.92826 D1 1.07583 0.00000 0.00007 0.00002 0.00009 1.07592 D2 -3.10200 0.00000 0.00002 0.00003 0.00005 -3.10194 D3 -1.02441 0.00000 0.00005 0.00003 0.00008 -1.02433 D4 -3.11482 0.00000 0.00006 0.00004 0.00010 -3.11472 D5 -1.00947 0.00000 0.00001 0.00005 0.00006 -1.00940 D6 1.06812 0.00000 0.00004 0.00005 0.00009 1.06821 D7 -1.02721 0.00000 0.00006 0.00002 0.00007 -1.02714 D8 1.07814 0.00000 0.00001 0.00002 0.00004 1.07818 D9 -3.12745 0.00000 0.00004 0.00002 0.00006 -3.12739 D10 1.02749 -0.00001 -0.00039 -0.00009 -0.00049 1.02700 D11 -1.07786 0.00000 -0.00034 -0.00010 -0.00045 -1.07831 D12 3.12769 0.00000 -0.00032 -0.00010 -0.00042 3.12727 D13 3.11505 -0.00001 -0.00036 -0.00012 -0.00048 3.11457 D14 1.00970 0.00000 -0.00031 -0.00012 -0.00044 1.00926 D15 -1.06793 0.00000 -0.00029 -0.00012 -0.00041 -1.06834 D16 -1.07557 -0.00001 -0.00038 -0.00009 -0.00048 -1.07605 D17 3.10227 0.00000 -0.00034 -0.00010 -0.00044 3.10183 D18 1.02464 0.00000 -0.00032 -0.00010 -0.00041 1.02422 D19 1.03783 0.00000 -0.00017 -0.00004 -0.00021 1.03762 D20 3.14091 0.00000 -0.00021 -0.00004 -0.00025 3.14066 D21 -1.05218 -0.00001 -0.00024 -0.00005 -0.00028 -1.05246 D22 -3.14079 0.00001 -0.00017 -0.00004 -0.00020 -3.14100 D23 -1.03771 0.00000 -0.00021 -0.00004 -0.00025 -1.03796 D24 1.05238 -0.00001 -0.00023 -0.00004 -0.00028 1.05210 D25 -1.05146 0.00000 -0.00017 -0.00004 -0.00021 -1.05167 D26 1.05162 0.00000 -0.00021 -0.00004 -0.00025 1.05137 D27 -3.14147 -0.00001 -0.00024 -0.00005 -0.00028 3.14143 D28 -1.07163 0.00001 0.00113 0.00014 0.00127 -1.07037 D29 3.11193 0.00001 0.00111 0.00015 0.00126 3.11319 D30 1.02013 0.00001 0.00114 0.00014 0.00128 1.02141 D31 -3.11485 0.00000 0.00115 0.00007 0.00121 -3.11364 D32 1.06871 0.00000 0.00113 0.00008 0.00120 1.06991 D33 -1.02309 0.00000 0.00116 0.00007 0.00123 -1.02186 D34 1.04830 0.00002 0.00122 0.00011 0.00133 1.04962 D35 -1.05133 0.00002 0.00120 0.00012 0.00132 -1.05001 D36 3.14005 0.00002 0.00123 0.00012 0.00134 3.14140 D37 -1.10487 0.00000 0.00005 -0.00009 -0.00004 -1.10491 D38 1.10748 0.00000 -0.00009 0.00007 -0.00002 1.10746 D39 -3.14024 -0.00001 -0.00009 -0.00002 -0.00011 -3.14034 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002325 0.000006 NO RMS Displacement 0.000614 0.000004 NO Predicted change in Energy=-6.496088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238770 0.995406 1.229982 2 1 0 0.848337 1.013916 1.199744 3 1 0 -0.633230 2.012086 1.230207 4 1 0 -0.593519 0.456103 2.108012 5 6 0 -0.238256 -1.144548 -0.005416 6 1 0 -0.592905 -1.635298 0.900676 7 1 0 -0.632477 -1.653315 -0.885735 8 1 0 0.848857 -1.127271 -0.036468 9 6 0 -2.249057 0.288563 -0.017545 10 1 0 -2.602085 1.320301 -0.015389 11 1 0 -2.601777 -0.229060 -0.910180 12 1 0 -2.606956 -0.226292 0.873839 13 6 0 -0.246528 0.999876 -1.248927 14 1 0 -0.665292 2.013648 -1.209045 15 1 0 -0.664559 0.457923 -2.106963 16 7 0 -0.742926 0.281040 -0.003915 17 8 0 1.138312 0.964786 -1.187076 18 1 0 1.522860 1.409685 -1.955311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087685 0.000000 3 H 1.090521 1.786704 0.000000 4 H 1.089784 1.793057 1.786953 0.000000 5 C 2.470954 2.700382 3.412786 2.674860 0.000000 6 H 2.674781 3.030669 3.662461 2.414874 1.089778 7 H 3.412769 3.695423 4.232302 3.662470 1.090512 8 H 2.700478 2.472428 3.695484 3.030894 1.087693 9 C 2.469252 3.406139 2.671763 2.699420 2.469266 10 H 2.691053 3.670945 2.430322 3.047951 3.415153 11 H 3.415174 4.230846 3.671399 3.689448 2.691273 12 H 2.688436 3.685563 3.005483 2.458205 2.688313 13 C 2.478926 2.682335 2.705589 3.418352 2.478899 14 H 2.677236 3.015428 2.439464 3.665237 3.406653 15 H 3.406669 3.678627 3.681455 4.215574 2.676966 16 N 1.512282 2.125564 2.128758 2.124431 1.512281 17 O 2.781989 2.404872 3.174658 3.757073 2.782184 18 H 3.663477 3.250537 3.893474 4.679634 3.664386 6 7 8 9 10 6 H 0.000000 7 H 1.786941 0.000000 8 H 1.793045 1.786709 0.000000 9 C 2.699483 2.671699 3.406173 0.000000 10 H 3.689383 3.671411 4.230846 1.090467 0.000000 11 H 3.048323 2.430483 3.671108 1.090478 1.789182 12 H 2.458133 3.005173 3.685521 1.089831 1.784012 13 C 3.418320 2.705603 2.682290 2.456093 2.678234 14 H 4.215563 3.681335 3.678716 2.627529 2.378385 15 H 3.665052 2.439212 3.014999 2.627735 2.978655 16 N 2.124416 2.128740 2.125599 1.506212 2.129946 17 O 3.757161 3.175051 2.405074 3.646827 3.935709 18 H 4.680283 3.895053 3.251520 4.386253 4.559217 11 12 13 14 15 11 H 0.000000 12 H 1.784029 0.000000 13 C 2.678102 3.403122 0.000000 14 H 2.978093 3.622954 1.097582 0.000000 15 H 2.378456 3.623015 1.097583 1.796257 0.000000 16 N 2.129987 2.121897 1.520918 2.111941 2.111928 17 O 3.935760 4.437687 1.386665 2.086523 2.086491 18 H 4.559652 5.266488 1.948758 2.389496 2.390325 16 17 18 16 N 0.000000 17 O 2.325173 0.000000 18 H 3.196181 0.967470 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): 4.5733785 2.7357975 2.7259308 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 286.0245654879 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000043 -0.000210 -0.000075 Rot= 1.000000 0.000045 -0.000014 0.000033 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218404 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -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 6 -0.000001867 -0.000002118 -0.000005124 2 1 -0.000000571 0.000000109 0.000000859 3 1 -0.000000663 0.000001102 0.000001453 4 1 -0.000000191 0.000000516 0.000002025 5 6 -0.000001310 0.000005039 0.000000008 6 1 -0.000000307 -0.000001391 0.000001388 7 1 -0.000000156 -0.000002063 0.000000446 8 1 -0.000000822 -0.000000697 0.000001131 9 6 0.000011013 0.000000511 -0.000001116 10 1 -0.000001265 0.000000903 -0.000000438 11 1 -0.000001058 -0.000000781 -0.000000788 12 1 -0.000000465 0.000000255 -0.000000269 13 6 -0.000013949 0.000001954 -0.000005357 14 1 0.000003886 -0.000000941 0.000000496 15 1 0.000004088 -0.000000609 0.000000738 16 7 0.000000190 -0.000001573 0.000002790 17 8 0.000000025 -0.000001636 0.000004924 18 1 0.000003421 0.000001417 -0.000003168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013949 RMS 0.000003137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008308 RMS 0.000001561 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= -6.26D-08 DEPred=-6.50D-08 R= 9.64D-01 Trust test= 9.64D-01 RLast= 4.13D-03 DXMaxT set to 2.64D-01 ITU= 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00317 0.00588 0.01374 Eigenvalues --- 0.04600 0.04904 0.05205 0.05758 0.05809 Eigenvalues --- 0.05849 0.05871 0.05876 0.05884 0.06017 Eigenvalues --- 0.06219 0.09592 0.13364 0.14534 0.14705 Eigenvalues --- 0.15091 0.15870 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16143 0.16275 0.16555 Eigenvalues --- 0.22120 0.26750 0.29232 0.30210 0.32845 Eigenvalues --- 0.33869 0.34143 0.34638 0.34656 0.34666 Eigenvalues --- 0.34743 0.34760 0.34812 0.34883 0.35184 Eigenvalues --- 0.35521 0.44040 0.50383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.61883813D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98864 0.00727 -0.01700 0.02009 0.00099 Iteration 1 RMS(Cart)= 0.00002160 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 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05939 0.00000 0.00000 0.00000 0.00000 2.05940 R4 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R5 2.05938 0.00000 0.00000 0.00000 0.00000 2.05939 R6 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R9 2.06068 0.00000 0.00000 0.00000 0.00000 2.06069 R10 2.06070 0.00000 0.00000 0.00000 0.00000 2.06071 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84633 -0.00001 -0.00001 -0.00002 -0.00003 2.84630 R13 2.07413 0.00000 0.00000 -0.00001 -0.00001 2.07412 R14 2.07413 0.00000 0.00000 -0.00001 -0.00001 2.07413 R15 2.87412 0.00000 -0.00002 0.00002 0.00000 2.87412 R16 2.62042 0.00000 0.00000 0.00001 0.00001 2.62043 R17 1.82825 0.00000 0.00000 0.00001 0.00001 1.82826 A1 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A2 1.93496 0.00000 0.00000 -0.00001 -0.00001 1.93495 A3 1.89500 0.00000 0.00001 0.00000 0.00000 1.89500 A4 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92137 A5 1.89650 0.00000 0.00000 0.00001 0.00001 1.89651 A6 1.89135 0.00000 0.00000 0.00000 0.00001 1.89136 A7 1.92139 0.00000 0.00000 -0.00001 -0.00001 1.92138 A8 1.93494 0.00000 0.00000 0.00000 -0.00001 1.93493 A9 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A10 1.92375 0.00000 0.00000 0.00001 0.00000 1.92375 A11 1.89648 0.00000 0.00000 0.00001 0.00001 1.89649 A12 1.89504 0.00000 0.00001 -0.00001 0.00000 1.89504 A13 1.92412 0.00000 0.00000 0.00000 0.00000 1.92411 A14 1.91669 0.00000 0.00000 0.00000 -0.00001 1.91669 A15 1.90544 0.00000 0.00000 0.00001 0.00001 1.90545 A16 1.91671 0.00000 0.00000 0.00000 -0.00001 1.91670 A17 1.90548 0.00000 0.00000 0.00001 0.00001 1.90549 A18 1.89507 0.00000 0.00000 -0.00001 0.00000 1.89507 A19 1.91682 0.00000 0.00000 0.00003 0.00003 1.91685 A20 1.85696 0.00000 0.00001 0.00000 0.00001 1.85697 A21 1.98535 0.00000 -0.00001 -0.00001 -0.00002 1.98533 A22 1.85694 0.00000 0.00001 0.00000 0.00001 1.85696 A23 1.98530 0.00000 0.00000 -0.00001 -0.00001 1.98529 A24 1.85196 0.00000 0.00000 -0.00002 -0.00002 1.85194 A25 1.91225 0.00000 -0.00001 0.00000 0.00000 1.91224 A26 1.91599 0.00000 -0.00001 0.00000 -0.00001 1.91599 A27 1.91329 0.00000 0.00001 0.00000 0.00001 1.91330 A28 1.91601 0.00000 -0.00001 0.00000 -0.00001 1.91600 A29 1.91326 0.00000 0.00001 0.00000 0.00001 1.91327 A30 1.89293 0.00000 0.00000 -0.00001 -0.00001 1.89292 A31 1.92826 0.00000 0.00001 0.00001 0.00001 1.92827 D1 1.07592 0.00000 0.00006 -0.00003 0.00003 1.07596 D2 -3.10194 0.00000 0.00004 -0.00002 0.00002 -3.10192 D3 -1.02433 0.00000 0.00005 -0.00004 0.00001 -1.02432 D4 -3.11472 0.00000 0.00006 -0.00002 0.00004 -3.11468 D5 -1.00940 0.00000 0.00004 -0.00001 0.00003 -1.00937 D6 1.06821 0.00000 0.00005 -0.00003 0.00002 1.06823 D7 -1.02714 0.00000 0.00006 -0.00002 0.00004 -1.02710 D8 1.07818 0.00000 0.00004 -0.00002 0.00003 1.07821 D9 -3.12739 0.00000 0.00005 -0.00003 0.00002 -3.12737 D10 1.02700 0.00000 -0.00004 0.00002 -0.00003 1.02698 D11 -1.07831 0.00000 -0.00003 0.00002 -0.00001 -1.07832 D12 3.12727 0.00000 -0.00003 0.00003 -0.00001 3.12727 D13 3.11457 0.00000 -0.00004 0.00002 -0.00003 3.11455 D14 1.00926 0.00000 -0.00003 0.00001 -0.00002 1.00925 D15 -1.06834 0.00000 -0.00003 0.00003 -0.00001 -1.06835 D16 -1.07605 0.00000 -0.00004 0.00003 -0.00002 -1.07606 D17 3.10183 0.00000 -0.00003 0.00002 -0.00001 3.10183 D18 1.02422 0.00000 -0.00003 0.00004 0.00000 1.02423 D19 1.03762 0.00000 0.00001 -0.00001 0.00001 1.03763 D20 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D21 -1.05246 0.00000 0.00001 -0.00001 0.00000 -1.05246 D22 -3.14100 0.00000 0.00001 0.00000 0.00001 -3.14098 D23 -1.03796 0.00000 0.00000 0.00001 0.00000 -1.03795 D24 1.05210 0.00000 0.00001 0.00000 0.00001 1.05211 D25 -1.05167 0.00000 0.00001 0.00000 0.00001 -1.05166 D26 1.05137 0.00000 0.00000 0.00000 0.00000 1.05137 D27 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D28 -1.07037 0.00000 -0.00002 0.00002 0.00000 -1.07037 D29 3.11319 0.00000 -0.00003 0.00001 -0.00002 3.11317 D30 1.02141 0.00000 -0.00003 0.00002 -0.00001 1.02140 D31 -3.11364 0.00000 -0.00003 -0.00002 -0.00005 -3.11369 D32 1.06991 0.00000 -0.00003 -0.00003 -0.00006 1.06985 D33 -1.02186 0.00000 -0.00003 -0.00002 -0.00005 -1.02192 D34 1.04962 0.00000 -0.00003 0.00000 -0.00003 1.04960 D35 -1.05001 0.00000 -0.00003 -0.00001 -0.00004 -1.05005 D36 3.14140 0.00000 -0.00003 0.00000 -0.00003 3.14136 D37 -1.10491 0.00000 0.00001 -0.00003 -0.00002 -1.10493 D38 1.10746 0.00000 -0.00001 0.00000 0.00000 1.10745 D39 -3.14034 0.00000 0.00000 -0.00001 -0.00001 -3.14035 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.030850D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238770 0.995400 1.229977 2 1 0 0.848336 1.013928 1.199730 3 1 0 -0.633247 2.012075 1.230234 4 1 0 -0.593495 0.456081 2.108008 5 6 0 -0.238269 -1.144549 -0.005416 6 1 0 -0.592908 -1.635290 0.900689 7 1 0 -0.632504 -1.653336 -0.885719 8 1 0 0.848843 -1.127283 -0.036477 9 6 0 -2.249042 0.288569 -0.017546 10 1 0 -2.602075 1.320307 -0.015392 11 1 0 -2.601777 -0.229061 -0.910173 12 1 0 -2.606936 -0.226279 0.873843 13 6 0 -0.246542 0.999878 -1.248942 14 1 0 -0.665307 2.013646 -1.209072 15 1 0 -0.664527 0.457902 -2.106981 16 7 0 -0.742924 0.281041 -0.003923 17 8 0 1.138302 0.964814 -1.187057 18 1 0 1.522873 1.409705 -1.955292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087684 0.000000 3 H 1.090523 1.786705 0.000000 4 H 1.089786 1.793053 1.786949 0.000000 5 C 2.470946 2.700390 3.412786 2.674839 0.000000 6 H 2.674766 3.030671 3.662444 2.414840 1.089780 7 H 3.412769 3.695440 4.232315 3.662453 1.090513 8 H 2.700480 2.472447 3.695499 3.030874 1.087692 9 C 2.469234 3.406120 2.671745 2.699422 2.469247 10 H 2.691044 3.670930 2.430311 3.047969 3.415142 11 H 3.415164 4.230838 3.671395 3.689449 2.691259 12 H 2.688408 3.685542 3.005443 2.458196 2.688290 13 C 2.478935 2.682340 2.705623 3.418363 2.478909 14 H 2.677259 3.015440 2.439517 3.665268 3.406662 15 H 3.406679 3.678622 3.681499 4.215589 2.676962 16 N 1.512279 2.125561 2.128767 2.124434 1.512279 17 O 2.781962 2.404837 3.174655 3.757045 2.782200 18 H 3.663464 3.250508 3.893491 4.679618 3.664403 6 7 8 9 10 6 H 0.000000 7 H 1.786937 0.000000 8 H 1.793041 1.786710 0.000000 9 C 2.699476 2.671687 3.406154 0.000000 10 H 3.689379 3.671408 4.230837 1.090469 0.000000 11 H 3.048320 2.430471 3.671093 1.090479 1.789183 12 H 2.458118 3.005151 3.685499 1.089831 1.784010 13 C 3.418331 2.705631 2.682304 2.456074 2.678219 14 H 4.215574 3.681357 3.678732 2.627516 2.378374 15 H 3.665059 2.439228 3.014978 2.627755 2.978688 16 N 2.124418 2.128749 2.125596 1.506198 2.129941 17 O 3.757167 3.175101 2.405097 3.646801 3.935682 18 H 4.680293 3.895107 3.251534 4.386245 4.559211 11 12 13 14 15 11 H 0.000000 12 H 1.784026 0.000000 13 C 2.678093 3.403107 0.000000 14 H 2.978085 3.622944 1.097579 0.000000 15 H 2.378487 3.623033 1.097580 1.796269 0.000000 16 N 2.129983 2.121883 1.520919 2.111949 2.111938 17 O 3.935758 4.437659 1.386670 2.086514 2.086484 18 H 4.559667 5.266476 1.948774 2.389503 2.390327 16 17 18 16 N 0.000000 17 O 2.325159 0.000000 18 H 3.196179 0.967475 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): 4.5733822 2.7358172 2.7259466 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 286.0249828223 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000003 0.000009 -0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218405 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -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 6 -0.000000010 -0.000000542 -0.000001994 2 1 -0.000000292 0.000000409 0.000000549 3 1 -0.000000405 0.000000182 -0.000000193 4 1 -0.000000569 0.000000399 0.000000253 5 6 0.000000304 0.000002035 0.000000156 6 1 -0.000000324 -0.000000042 0.000000580 7 1 0.000000054 -0.000000247 0.000000555 8 1 -0.000000068 -0.000000424 0.000000674 9 6 0.000002565 0.000000040 -0.000000294 10 1 -0.000000611 -0.000000037 -0.000000645 11 1 -0.000000404 -0.000000115 -0.000000262 12 1 -0.000001202 0.000000268 -0.000000417 13 6 -0.000001721 0.000000395 -0.000001415 14 1 0.000000749 -0.000000659 0.000000239 15 1 0.000000944 -0.000000524 0.000000573 16 7 -0.000001783 -0.000000770 0.000001229 17 8 0.000002444 0.000000462 -0.000000099 18 1 0.000000327 -0.000000830 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002033 RMS 0.000000421 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= -6.66D-10 DEPred=-6.03D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.69D-04 DXMaxT set to 2.64D-01 ITU= 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00316 0.00585 0.01363 Eigenvalues --- 0.04599 0.04903 0.05294 0.05519 0.05777 Eigenvalues --- 0.05849 0.05868 0.05877 0.05883 0.06018 Eigenvalues --- 0.06211 0.09713 0.13364 0.13775 0.14544 Eigenvalues --- 0.14709 0.15953 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16155 0.16267 0.16494 0.16770 Eigenvalues --- 0.22433 0.26865 0.29225 0.29680 0.32861 Eigenvalues --- 0.33645 0.34144 0.34637 0.34643 0.34666 Eigenvalues --- 0.34700 0.34780 0.34812 0.34871 0.35183 Eigenvalues --- 0.35609 0.44767 0.50250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.40313898D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.05485 -0.03762 -0.00619 -0.01352 0.00249 Iteration 1 RMS(Cart)= 0.00000790 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 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R4 2.85779 0.00000 0.00000 0.00000 -0.00001 2.85779 R5 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R6 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.85779 0.00000 0.00000 0.00000 -0.00001 2.85779 R9 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R10 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07413 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.87412 0.00000 0.00000 0.00000 0.00000 2.87412 R16 2.62043 0.00000 0.00000 0.00001 0.00001 2.62043 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A2 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A3 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A4 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A5 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A6 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A7 1.92138 0.00000 0.00000 0.00000 0.00000 1.92137 A8 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A9 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A10 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A11 1.89649 0.00000 0.00000 0.00000 0.00000 1.89650 A12 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A13 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A14 1.91669 0.00000 0.00000 0.00000 -0.00001 1.91668 A15 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A16 1.91670 0.00000 0.00000 0.00000 -0.00001 1.91669 A17 1.90549 0.00000 0.00000 0.00000 0.00000 1.90550 A18 1.89507 0.00000 0.00000 0.00001 0.00001 1.89507 A19 1.91685 0.00000 0.00000 0.00001 0.00001 1.91686 A20 1.85697 0.00000 0.00000 0.00000 0.00000 1.85697 A21 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A22 1.85696 0.00000 0.00000 0.00000 0.00000 1.85695 A23 1.98529 0.00000 0.00000 0.00000 0.00000 1.98529 A24 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A25 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A28 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A29 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A30 1.89292 0.00000 0.00000 0.00000 0.00000 1.89293 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 1.07596 0.00000 0.00001 0.00000 0.00001 1.07597 D2 -3.10192 0.00000 0.00001 0.00001 0.00001 -3.10191 D3 -1.02432 0.00000 0.00001 0.00001 0.00001 -1.02430 D4 -3.11468 0.00000 0.00001 0.00001 0.00001 -3.11467 D5 -1.00937 0.00000 0.00001 0.00001 0.00002 -1.00936 D6 1.06823 0.00000 0.00001 0.00001 0.00002 1.06825 D7 -1.02710 0.00000 0.00001 0.00000 0.00001 -1.02709 D8 1.07821 0.00000 0.00001 0.00001 0.00001 1.07822 D9 -3.12737 0.00000 0.00001 0.00001 0.00001 -3.12735 D10 1.02698 0.00000 -0.00001 0.00000 -0.00001 1.02697 D11 -1.07832 0.00000 -0.00001 0.00000 -0.00001 -1.07833 D12 3.12727 0.00000 -0.00001 -0.00001 -0.00001 3.12725 D13 3.11455 0.00000 -0.00001 0.00000 -0.00001 3.11453 D14 1.00925 0.00000 -0.00001 -0.00001 -0.00002 1.00923 D15 -1.06835 0.00000 -0.00001 -0.00001 -0.00002 -1.06837 D16 -1.07606 0.00000 -0.00001 0.00000 -0.00001 -1.07607 D17 3.10183 0.00000 -0.00001 0.00000 -0.00001 3.10181 D18 1.02423 0.00000 -0.00001 -0.00001 -0.00001 1.02421 D19 1.03763 0.00000 0.00000 0.00000 0.00000 1.03763 D20 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D21 -1.05246 0.00000 0.00000 0.00000 0.00000 -1.05246 D22 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D23 -1.03795 0.00000 0.00000 0.00000 0.00000 -1.03795 D24 1.05211 0.00000 0.00000 0.00000 0.00000 1.05211 D25 -1.05166 0.00000 0.00000 0.00000 0.00000 -1.05166 D26 1.05137 0.00000 0.00000 0.00000 0.00000 1.05137 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -1.07037 0.00000 0.00000 0.00000 0.00000 -1.07037 D29 3.11317 0.00000 0.00000 0.00000 0.00000 3.11317 D30 1.02140 0.00000 0.00000 0.00000 0.00000 1.02140 D31 -3.11369 0.00000 0.00000 0.00000 -0.00001 -3.11370 D32 1.06985 0.00000 -0.00001 0.00000 -0.00001 1.06985 D33 -1.02192 0.00000 -0.00001 0.00000 -0.00001 -1.02193 D34 1.04960 0.00000 0.00000 0.00000 -0.00001 1.04959 D35 -1.05005 0.00000 0.00000 0.00000 0.00000 -1.05005 D36 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D37 -1.10493 0.00000 0.00000 -0.00001 -0.00002 -1.10494 D38 1.10745 0.00000 0.00000 -0.00001 -0.00001 1.10744 D39 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.900377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238770 0.995397 1.229974 2 1 0 0.848335 1.013938 1.199723 3 1 0 -0.633259 2.012067 1.230241 4 1 0 -0.593483 0.456070 2.108006 5 6 0 -0.238269 -1.144546 -0.005415 6 1 0 -0.592898 -1.635284 0.900696 7 1 0 -0.632516 -1.653339 -0.885710 8 1 0 0.848842 -1.127284 -0.036488 9 6 0 -2.249042 0.288570 -0.017548 10 1 0 -2.602078 1.320308 -0.015395 11 1 0 -2.601780 -0.229059 -0.910174 12 1 0 -2.606945 -0.226276 0.873840 13 6 0 -0.246541 0.999879 -1.248942 14 1 0 -0.665305 2.013646 -1.209070 15 1 0 -0.664519 0.457898 -2.106980 16 7 0 -0.742926 0.281041 -0.003922 17 8 0 1.138306 0.964820 -1.187054 18 1 0 1.522878 1.409701 -1.955294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087684 0.000000 3 H 1.090523 1.786705 0.000000 4 H 1.089787 1.793052 1.786948 0.000000 5 C 2.470940 2.700393 3.412781 2.674827 0.000000 6 H 2.674755 3.030668 3.662431 2.414821 1.089781 7 H 3.412763 3.695445 4.232310 3.662439 1.090513 8 H 2.700482 2.472458 3.695505 3.030869 1.087692 9 C 2.469232 3.406119 2.671736 2.699427 2.469245 10 H 2.691047 3.670930 2.430307 3.047982 3.415142 11 H 3.415163 4.230839 3.671390 3.689453 2.691261 12 H 2.688413 3.685551 3.005435 2.458208 2.688295 13 C 2.478933 2.682334 2.705629 3.418362 2.478908 14 H 2.677256 3.015429 2.439523 3.665269 3.406658 15 H 3.406675 3.678614 3.681504 4.215586 2.676956 16 N 1.512276 2.125562 2.128765 2.124432 1.512276 17 O 2.781960 2.404829 3.174663 3.757039 2.782203 18 H 3.663466 3.250503 3.893508 4.679616 3.664403 6 7 8 9 10 6 H 0.000000 7 H 1.786936 0.000000 8 H 1.793040 1.786710 0.000000 9 C 2.699481 2.671679 3.406154 0.000000 10 H 3.689383 3.671403 4.230839 1.090469 0.000000 11 H 3.048331 2.430467 3.671093 1.090480 1.789181 12 H 2.458131 3.005144 3.685509 1.089832 1.784007 13 C 3.418331 2.705638 2.682299 2.456075 2.678222 14 H 4.215571 3.681360 3.678727 2.627515 2.378375 15 H 3.665059 2.439231 3.014963 2.627758 2.978694 16 N 2.124416 2.128747 2.125597 1.506196 2.129943 17 O 3.757167 3.175117 2.405096 3.646805 3.935687 18 H 4.680290 3.895118 3.251528 4.386248 4.559218 11 12 13 14 15 11 H 0.000000 12 H 1.784023 0.000000 13 C 2.678098 3.403111 0.000000 14 H 2.978087 3.622945 1.097578 0.000000 15 H 2.378495 3.623038 1.097579 1.796272 0.000000 16 N 2.129984 2.121887 1.520921 2.111948 2.111937 17 O 3.935766 4.437668 1.386672 2.086513 2.086483 18 H 4.559673 5.266484 1.948776 2.389508 2.390323 16 17 18 16 N 0.000000 17 O 2.325164 0.000000 18 H 3.196184 0.967475 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): 4.5733928 2.7358164 2.7259426 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 286.0250077691 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000002 0.000000 Rot= 1.000000 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218405 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -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 6 -0.000000428 0.000000312 -0.000000009 2 1 -0.000000278 0.000000233 0.000000199 3 1 -0.000000243 0.000000299 -0.000000307 4 1 -0.000000513 0.000000563 0.000000012 5 6 -0.000000184 -0.000000005 0.000000352 6 1 -0.000000251 0.000000123 0.000000311 7 1 0.000000203 -0.000000191 0.000000405 8 1 -0.000000018 0.000000036 0.000000645 9 6 0.000000318 0.000000069 -0.000000447 10 1 0.000000001 0.000000080 -0.000000684 11 1 0.000000188 -0.000000131 -0.000000394 12 1 -0.000000255 0.000000193 -0.000000300 13 6 0.000000377 -0.000000111 -0.000000531 14 1 0.000000201 -0.000000201 -0.000000258 15 1 0.000000413 -0.000000308 -0.000000075 16 7 -0.000000314 -0.000000274 0.000000278 17 8 0.000000544 -0.000000046 0.000000641 18 1 0.000000239 -0.000000641 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000684 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000084 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= -4.17D-11 DEPred=-4.90D-11 R= 8.51D-01 Trust test= 8.51D-01 RLast= 6.91D-05 DXMaxT set to 2.64D-01 ITU= 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00343 0.00582 0.01210 Eigenvalues --- 0.04605 0.04903 0.05361 0.05643 0.05781 Eigenvalues --- 0.05849 0.05873 0.05883 0.05900 0.06032 Eigenvalues --- 0.06207 0.09609 0.13361 0.13745 0.14547 Eigenvalues --- 0.14709 0.15833 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16133 0.16273 0.16619 0.17155 Eigenvalues --- 0.22271 0.27082 0.29107 0.29276 0.33276 Eigenvalues --- 0.33869 0.34146 0.34627 0.34639 0.34666 Eigenvalues --- 0.34700 0.34790 0.34812 0.34921 0.35183 Eigenvalues --- 0.35602 0.44700 0.50371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.01791397D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.97456 0.04394 -0.01409 -0.00146 -0.00295 Iteration 1 RMS(Cart)= 0.00000282 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 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R6 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R9 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R10 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.87412 0.00000 0.00000 0.00000 0.00000 2.87413 R16 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A2 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A3 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A4 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A5 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A6 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A7 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A8 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A9 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A10 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A11 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A12 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A13 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A14 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A15 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A18 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A19 1.91686 0.00000 0.00000 0.00000 0.00000 1.91686 A20 1.85697 0.00000 0.00000 0.00000 0.00000 1.85697 A21 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A22 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A23 1.98529 0.00000 0.00000 0.00000 0.00000 1.98529 A24 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A25 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A28 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A29 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A30 1.89293 0.00000 0.00000 0.00000 0.00000 1.89292 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 1.07597 0.00000 0.00000 0.00000 0.00000 1.07596 D2 -3.10191 0.00000 0.00000 0.00000 0.00000 -3.10191 D3 -1.02430 0.00000 0.00000 0.00000 0.00000 -1.02431 D4 -3.11467 0.00000 0.00000 0.00000 0.00000 -3.11467 D5 -1.00936 0.00000 0.00000 0.00000 0.00000 -1.00936 D6 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D7 -1.02709 0.00000 0.00000 0.00000 0.00000 -1.02709 D8 1.07822 0.00000 0.00000 0.00000 0.00000 1.07822 D9 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12736 D10 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D11 -1.07833 0.00000 0.00000 0.00000 0.00000 -1.07833 D12 3.12725 0.00000 0.00000 0.00000 0.00000 3.12726 D13 3.11453 0.00000 0.00000 0.00000 0.00000 3.11454 D14 1.00923 0.00000 0.00000 0.00000 0.00000 1.00924 D15 -1.06837 0.00000 0.00000 0.00000 0.00000 -1.06836 D16 -1.07607 0.00000 0.00000 0.00000 0.00000 -1.07607 D17 3.10181 0.00000 0.00000 0.00000 0.00000 3.10182 D18 1.02421 0.00000 0.00000 0.00000 0.00000 1.02422 D19 1.03763 0.00000 0.00000 0.00000 0.00000 1.03763 D20 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D21 -1.05246 0.00000 0.00000 0.00000 0.00000 -1.05246 D22 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D23 -1.03795 0.00000 0.00000 0.00000 0.00000 -1.03795 D24 1.05211 0.00000 0.00000 0.00000 0.00000 1.05211 D25 -1.05166 0.00000 0.00000 0.00000 0.00000 -1.05166 D26 1.05137 0.00000 0.00000 0.00000 0.00000 1.05137 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -1.07037 0.00000 0.00000 0.00000 0.00000 -1.07037 D29 3.11317 0.00000 0.00000 0.00000 0.00000 3.11317 D30 1.02140 0.00000 0.00000 0.00000 0.00000 1.02140 D31 -3.11370 0.00000 0.00000 0.00000 0.00000 -3.11370 D32 1.06985 0.00000 0.00000 0.00000 0.00000 1.06985 D33 -1.02193 0.00000 0.00000 0.00000 0.00000 -1.02193 D34 1.04959 0.00000 0.00000 0.00000 0.00000 1.04959 D35 -1.05005 0.00000 0.00000 0.00000 0.00000 -1.05005 D36 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D37 -1.10494 0.00000 0.00000 -0.00001 -0.00001 -1.10496 D38 1.10744 0.00000 0.00000 -0.00001 -0.00001 1.10743 D39 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.344862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238771 0.995397 1.229975 2 1 0 0.848335 1.013935 1.199726 3 1 0 -0.633256 2.012069 1.230240 4 1 0 -0.593486 0.456074 2.108008 5 6 0 -0.238269 -1.144546 -0.005416 6 1 0 -0.592899 -1.635287 0.900693 7 1 0 -0.632512 -1.653337 -0.885712 8 1 0 0.848843 -1.127283 -0.036486 9 6 0 -2.249041 0.288570 -0.017547 10 1 0 -2.602078 1.320307 -0.015394 11 1 0 -2.601779 -0.229060 -0.910174 12 1 0 -2.606945 -0.226276 0.873840 13 6 0 -0.246541 0.999880 -1.248942 14 1 0 -0.665307 2.013647 -1.209068 15 1 0 -0.664519 0.457899 -2.106980 16 7 0 -0.742926 0.281041 -0.003921 17 8 0 1.138306 0.964822 -1.187053 18 1 0 1.522876 1.409695 -1.955298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087684 0.000000 3 H 1.090523 1.786705 0.000000 4 H 1.089787 1.793052 1.786947 0.000000 5 C 2.470940 2.700391 3.412781 2.674831 0.000000 6 H 2.674759 3.030669 3.662436 2.414829 1.089781 7 H 3.412764 3.695443 4.232311 3.662444 1.090513 8 H 2.700481 2.472455 3.695503 3.030872 1.087692 9 C 2.469231 3.406119 2.671738 2.699426 2.469245 10 H 2.691047 3.670931 2.430309 3.047979 3.415142 11 H 3.415163 4.230839 3.671391 3.689454 2.691261 12 H 2.688414 3.685551 3.005438 2.458208 2.688296 13 C 2.478933 2.682336 2.705627 3.418363 2.478909 14 H 2.677255 3.015431 2.439520 3.665268 3.406658 15 H 3.406675 3.678615 3.681502 4.215587 2.676956 16 N 1.512276 2.125562 2.128765 2.124433 1.512276 17 O 2.781959 2.404830 3.174660 3.757041 2.782203 18 H 3.663469 3.250509 3.893510 4.679620 3.664399 6 7 8 9 10 6 H 0.000000 7 H 1.786935 0.000000 8 H 1.793040 1.786709 0.000000 9 C 2.699480 2.671681 3.406153 0.000000 10 H 3.689383 3.671404 4.230839 1.090469 0.000000 11 H 3.048329 2.430469 3.671093 1.090480 1.789181 12 H 2.458132 3.005148 3.685509 1.089832 1.784007 13 C 3.418333 2.705637 2.682301 2.456074 2.678221 14 H 4.215572 3.681359 3.678728 2.627514 2.378374 15 H 3.665058 2.439229 3.014965 2.627758 2.978693 16 N 2.124417 2.128747 2.125597 1.506195 2.129942 17 O 3.757169 3.175115 2.405098 3.646804 3.935686 18 H 4.680289 3.895109 3.251526 4.386247 4.559218 11 12 13 14 15 11 H 0.000000 12 H 1.784023 0.000000 13 C 2.678097 3.403112 0.000000 14 H 2.978086 3.622944 1.097578 0.000000 15 H 2.378494 3.623038 1.097578 1.796273 0.000000 16 N 2.129984 2.121886 1.520922 2.111949 2.111938 17 O 3.935766 4.437668 1.386672 2.086513 2.086484 18 H 4.559669 5.266484 1.948775 2.389511 2.390318 16 17 18 16 N 0.000000 17 O 2.325165 0.000000 18 H 3.196184 0.967475 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): 4.5733915 2.7358164 2.7259432 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 286.0249988640 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218405 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -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 6 -0.000000283 0.000000351 0.000000153 2 1 -0.000000278 0.000000243 0.000000172 3 1 -0.000000293 0.000000285 -0.000000385 4 1 -0.000000545 0.000000418 -0.000000070 5 6 -0.000000034 -0.000000159 0.000000415 6 1 -0.000000283 0.000000261 0.000000391 7 1 0.000000155 -0.000000118 0.000000378 8 1 -0.000000025 0.000000043 0.000000625 9 6 -0.000000202 0.000000036 -0.000000372 10 1 0.000000024 0.000000055 -0.000000677 11 1 0.000000218 -0.000000122 -0.000000362 12 1 -0.000000190 0.000000223 -0.000000350 13 6 0.000000595 -0.000000428 0.000000022 14 1 0.000000196 -0.000000166 -0.000000303 15 1 0.000000407 -0.000000288 -0.000000127 16 7 -0.000000070 -0.000000054 -0.000000155 17 8 0.000000176 0.000000043 0.000000519 18 1 0.000000431 -0.000000623 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000677 RMS 0.000000310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000045 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 DE= -1.43D-11 DEPred=-5.34D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 2.79D-05 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00336 0.00578 0.00985 Eigenvalues --- 0.04612 0.04902 0.05414 0.05752 0.05774 Eigenvalues --- 0.05849 0.05873 0.05883 0.05898 0.06043 Eigenvalues --- 0.06208 0.09675 0.13362 0.14539 0.14673 Eigenvalues --- 0.14762 0.15483 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16178 0.16277 0.16550 0.17390 Eigenvalues --- 0.22557 0.27335 0.29253 0.29756 0.33392 Eigenvalues --- 0.34126 0.34320 0.34634 0.34643 0.34666 Eigenvalues --- 0.34705 0.34784 0.34812 0.34919 0.35182 Eigenvalues --- 0.35682 0.45898 0.50360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.48711711D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.03740 0.02406 -0.06836 0.00676 0.00014 Iteration 1 RMS(Cart)= 0.00000206 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 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R6 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R9 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R10 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.87413 0.00000 0.00000 0.00000 0.00000 2.87413 R16 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A2 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A3 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A4 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A5 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A6 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A7 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A8 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A9 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A10 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A11 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A12 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A13 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A14 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A15 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A18 1.89507 0.00000 0.00000 0.00000 0.00000 1.89508 A19 1.91686 0.00000 0.00000 0.00000 0.00000 1.91686 A20 1.85697 0.00000 0.00000 0.00000 0.00000 1.85697 A21 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A22 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A23 1.98529 0.00000 0.00000 0.00000 0.00000 1.98529 A24 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A25 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A28 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A29 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A30 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 1.07596 0.00000 0.00000 0.00000 0.00000 1.07596 D2 -3.10191 0.00000 0.00000 0.00000 0.00000 -3.10191 D3 -1.02431 0.00000 0.00000 0.00000 0.00000 -1.02431 D4 -3.11467 0.00000 0.00000 0.00000 0.00000 -3.11467 D5 -1.00936 0.00000 0.00000 0.00000 0.00000 -1.00936 D6 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D7 -1.02709 0.00000 0.00000 0.00000 0.00000 -1.02709 D8 1.07822 0.00000 0.00000 0.00000 0.00000 1.07822 D9 -3.12736 0.00000 0.00000 0.00000 0.00000 -3.12736 D10 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D11 -1.07833 0.00000 0.00000 0.00000 0.00000 -1.07833 D12 3.12726 0.00000 0.00000 0.00000 0.00000 3.12726 D13 3.11454 0.00000 0.00000 0.00000 0.00000 3.11454 D14 1.00924 0.00000 0.00000 0.00000 0.00000 1.00924 D15 -1.06836 0.00000 0.00000 0.00000 0.00000 -1.06836 D16 -1.07607 0.00000 0.00000 0.00000 0.00000 -1.07607 D17 3.10182 0.00000 0.00000 0.00000 0.00000 3.10181 D18 1.02422 0.00000 0.00000 0.00000 0.00000 1.02421 D19 1.03763 0.00000 0.00000 0.00000 0.00000 1.03763 D20 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D21 -1.05246 0.00000 0.00000 0.00000 0.00000 -1.05246 D22 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D23 -1.03795 0.00000 0.00000 0.00000 0.00000 -1.03795 D24 1.05211 0.00000 0.00000 0.00000 0.00000 1.05211 D25 -1.05166 0.00000 0.00000 0.00000 0.00000 -1.05166 D26 1.05137 0.00000 0.00000 0.00000 0.00000 1.05137 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -1.07037 0.00000 0.00000 0.00000 0.00000 -1.07037 D29 3.11317 0.00000 0.00000 0.00000 0.00000 3.11317 D30 1.02140 0.00000 0.00000 0.00000 0.00000 1.02140 D31 -3.11370 0.00000 0.00000 0.00000 0.00000 -3.11370 D32 1.06985 0.00000 0.00000 0.00000 0.00000 1.06985 D33 -1.02193 0.00000 0.00000 0.00000 0.00000 -1.02193 D34 1.04959 0.00000 0.00000 0.00000 0.00000 1.04959 D35 -1.05005 0.00000 0.00000 0.00000 0.00000 -1.05005 D36 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D37 -1.10496 0.00000 0.00000 -0.00001 -0.00001 -1.10497 D38 1.10743 0.00000 0.00000 -0.00001 -0.00001 1.10742 D39 -3.14038 0.00000 0.00000 -0.00001 -0.00001 -3.14039 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.338295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238771 0.995397 1.229975 2 1 0 0.848335 1.013936 1.199726 3 1 0 -0.633257 2.012069 1.230241 4 1 0 -0.593487 0.456073 2.108008 5 6 0 -0.238268 -1.144545 -0.005416 6 1 0 -0.592898 -1.635286 0.900692 7 1 0 -0.632512 -1.653336 -0.885713 8 1 0 0.848843 -1.127282 -0.036487 9 6 0 -2.249041 0.288570 -0.017547 10 1 0 -2.602079 1.320307 -0.015394 11 1 0 -2.601779 -0.229059 -0.910174 12 1 0 -2.606945 -0.226277 0.873840 13 6 0 -0.246541 0.999882 -1.248941 14 1 0 -0.665308 2.013648 -1.209067 15 1 0 -0.664518 0.457901 -2.106980 16 7 0 -0.742926 0.281041 -0.003921 17 8 0 1.138306 0.964825 -1.187051 18 1 0 1.522877 1.409687 -1.955303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087684 0.000000 3 H 1.090523 1.786705 0.000000 4 H 1.089787 1.793052 1.786947 0.000000 5 C 2.470940 2.700391 3.412781 2.674830 0.000000 6 H 2.674758 3.030668 3.662435 2.414828 1.089781 7 H 3.412764 3.695443 4.232311 3.662444 1.090513 8 H 2.700481 2.472455 3.695503 3.030872 1.087692 9 C 2.469231 3.406119 2.671738 2.699426 2.469245 10 H 2.691047 3.670931 2.430309 3.047980 3.415142 11 H 3.415163 4.230839 3.671391 3.689453 2.691261 12 H 2.688414 3.685551 3.005438 2.458208 2.688296 13 C 2.478933 2.682335 2.705627 3.418363 2.478909 14 H 2.677255 3.015431 2.439519 3.665267 3.406658 15 H 3.406674 3.678614 3.681502 4.215587 2.676955 16 N 1.512276 2.125562 2.128765 2.124433 1.512275 17 O 2.781959 2.404829 3.174659 3.757040 2.782204 18 H 3.663473 3.250513 3.893516 4.679623 3.664395 6 7 8 9 10 6 H 0.000000 7 H 1.786935 0.000000 8 H 1.793040 1.786710 0.000000 9 C 2.699480 2.671680 3.406153 0.000000 10 H 3.689384 3.671404 4.230839 1.090469 0.000000 11 H 3.048329 2.430469 3.671093 1.090480 1.789181 12 H 2.458132 3.005148 3.685509 1.089832 1.784007 13 C 3.418333 2.705637 2.682300 2.456074 2.678221 14 H 4.215572 3.681359 3.678727 2.627513 2.378373 15 H 3.665058 2.439229 3.014964 2.627758 2.978694 16 N 2.124416 2.128747 2.125597 1.506195 2.129942 17 O 3.757169 3.175117 2.405098 3.646804 3.935687 18 H 4.680286 3.895104 3.251521 4.386247 4.559220 11 12 13 14 15 11 H 0.000000 12 H 1.784023 0.000000 13 C 2.678098 3.403112 0.000000 14 H 2.978086 3.622944 1.097578 0.000000 15 H 2.378495 3.623038 1.097578 1.796273 0.000000 16 N 2.129984 2.121887 1.520922 2.111949 2.111938 17 O 3.935767 4.437669 1.386673 2.086513 2.086484 18 H 4.559668 5.266484 1.948775 2.389516 2.390313 16 17 18 16 N 0.000000 17 O 2.325165 0.000000 18 H 3.196184 0.967475 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): 4.5733925 2.7358162 2.7259429 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 286.0250012487 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218405 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -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 6 -0.000000342 0.000000347 0.000000197 2 1 -0.000000316 0.000000242 0.000000188 3 1 -0.000000264 0.000000263 -0.000000368 4 1 -0.000000514 0.000000463 -0.000000071 5 6 -0.000000105 -0.000000179 0.000000457 6 1 -0.000000253 0.000000231 0.000000355 7 1 0.000000171 -0.000000142 0.000000377 8 1 -0.000000041 0.000000031 0.000000631 9 6 -0.000000299 0.000000041 -0.000000359 10 1 0.000000053 0.000000043 -0.000000679 11 1 0.000000240 -0.000000126 -0.000000370 12 1 -0.000000148 0.000000233 -0.000000373 13 6 0.000000604 -0.000000499 0.000000167 14 1 0.000000203 -0.000000151 -0.000000340 15 1 0.000000408 -0.000000272 -0.000000181 16 7 0.000000151 0.000000050 -0.000000267 17 8 0.000000001 0.000000068 0.000000512 18 1 0.000000453 -0.000000642 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000679 RMS 0.000000320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000059 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 12 DE= -5.51D-12 DEPred=-3.34D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 2.50D-05 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00339 0.00564 0.00764 Eigenvalues --- 0.04627 0.04903 0.05452 0.05759 0.05828 Eigenvalues --- 0.05849 0.05872 0.05883 0.05887 0.06034 Eigenvalues --- 0.06208 0.09744 0.13362 0.14546 0.14701 Eigenvalues --- 0.14795 0.15673 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16181 0.16277 0.16514 0.17918 Eigenvalues --- 0.22495 0.27631 0.29261 0.29956 0.33439 Eigenvalues --- 0.34135 0.34545 0.34637 0.34660 0.34666 Eigenvalues --- 0.34768 0.34811 0.34838 0.34942 0.35183 Eigenvalues --- 0.35834 0.48162 0.50502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.09377373D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.79445 1.89453 0.06042 -0.17685 0.01634 Iteration 1 RMS(Cart)= 0.00000132 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 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R6 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R9 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R10 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.87413 0.00000 0.00000 0.00000 0.00000 2.87413 R16 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A2 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A3 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A4 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A5 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A6 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A7 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A8 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A9 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A10 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A11 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A12 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A13 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A14 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A15 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A18 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A19 1.91686 0.00000 0.00000 0.00000 0.00000 1.91686 A20 1.85697 0.00000 0.00000 0.00000 0.00000 1.85697 A21 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A22 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A23 1.98529 0.00000 0.00000 0.00000 0.00000 1.98529 A24 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A25 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A28 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A29 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A30 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 1.07596 0.00000 0.00000 0.00000 0.00000 1.07596 D2 -3.10191 0.00000 0.00000 0.00000 0.00000 -3.10191 D3 -1.02431 0.00000 0.00000 0.00000 0.00000 -1.02431 D4 -3.11467 0.00000 0.00000 0.00000 0.00000 -3.11467 D5 -1.00936 0.00000 0.00000 0.00000 0.00000 -1.00936 D6 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D7 -1.02709 0.00000 0.00000 0.00000 0.00000 -1.02709 D8 1.07822 0.00000 0.00000 0.00000 0.00000 1.07822 D9 -3.12736 0.00000 0.00000 0.00000 0.00000 -3.12736 D10 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D11 -1.07833 0.00000 0.00000 0.00000 0.00000 -1.07833 D12 3.12726 0.00000 0.00000 0.00000 0.00000 3.12725 D13 3.11454 0.00000 0.00000 0.00000 0.00000 3.11454 D14 1.00924 0.00000 0.00000 0.00000 0.00000 1.00924 D15 -1.06836 0.00000 0.00000 0.00000 0.00000 -1.06837 D16 -1.07607 0.00000 0.00000 0.00000 0.00000 -1.07607 D17 3.10181 0.00000 0.00000 0.00000 0.00000 3.10181 D18 1.02421 0.00000 0.00000 0.00000 0.00000 1.02421 D19 1.03763 0.00000 0.00000 0.00000 0.00000 1.03763 D20 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D21 -1.05246 0.00000 0.00000 0.00000 0.00000 -1.05246 D22 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D23 -1.03795 0.00000 0.00000 0.00000 0.00000 -1.03795 D24 1.05211 0.00000 0.00000 0.00000 0.00000 1.05211 D25 -1.05166 0.00000 0.00000 0.00000 0.00000 -1.05166 D26 1.05137 0.00000 0.00000 0.00000 0.00000 1.05137 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -1.07037 0.00000 0.00000 0.00000 0.00000 -1.07037 D29 3.11317 0.00000 0.00000 0.00000 0.00000 3.11317 D30 1.02140 0.00000 0.00000 0.00000 0.00000 1.02140 D31 -3.11370 0.00000 0.00000 0.00000 0.00000 -3.11370 D32 1.06985 0.00000 0.00000 0.00000 0.00000 1.06985 D33 -1.02193 0.00000 0.00000 0.00000 0.00000 -1.02193 D34 1.04959 0.00000 0.00000 0.00000 0.00000 1.04959 D35 -1.05005 0.00000 0.00000 0.00000 0.00000 -1.05005 D36 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D37 -1.10497 0.00000 0.00002 -0.00001 0.00001 -1.10496 D38 1.10742 0.00000 0.00002 -0.00001 0.00001 1.10743 D39 -3.14039 0.00000 0.00002 -0.00001 0.00001 -3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.702228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238771 0.995397 1.229975 2 1 0 0.848335 1.013936 1.199725 3 1 0 -0.633257 2.012068 1.230241 4 1 0 -0.593486 0.456072 2.108008 5 6 0 -0.238269 -1.144545 -0.005416 6 1 0 -0.592898 -1.635286 0.900693 7 1 0 -0.632513 -1.653337 -0.885712 8 1 0 0.848843 -1.127282 -0.036487 9 6 0 -2.249041 0.288570 -0.017547 10 1 0 -2.602079 1.320307 -0.015394 11 1 0 -2.601780 -0.229060 -0.910174 12 1 0 -2.606946 -0.226276 0.873840 13 6 0 -0.246541 0.999881 -1.248942 14 1 0 -0.665307 2.013647 -1.209067 15 1 0 -0.664518 0.457900 -2.106980 16 7 0 -0.742927 0.281041 -0.003921 17 8 0 1.138307 0.964823 -1.187052 18 1 0 1.522877 1.409692 -1.955300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087685 0.000000 3 H 1.090523 1.786705 0.000000 4 H 1.089787 1.793052 1.786947 0.000000 5 C 2.470940 2.700391 3.412781 2.674830 0.000000 6 H 2.674757 3.030669 3.662434 2.414827 1.089781 7 H 3.412764 3.695444 4.232311 3.662443 1.090513 8 H 2.700481 2.472456 3.695503 3.030871 1.087692 9 C 2.469231 3.406119 2.671737 2.699427 2.469245 10 H 2.691047 3.670931 2.430308 3.047980 3.415142 11 H 3.415163 4.230839 3.671390 3.689454 2.691261 12 H 2.688414 3.685552 3.005437 2.458209 2.688297 13 C 2.478933 2.682335 2.705627 3.418363 2.478909 14 H 2.677255 3.015429 2.439519 3.665267 3.406658 15 H 3.406674 3.678614 3.681502 4.215586 2.676955 16 N 1.512276 2.125562 2.128765 2.124432 1.512275 17 O 2.781959 2.404829 3.174660 3.757040 2.782204 18 H 3.663471 3.250509 3.893513 4.679621 3.664397 6 7 8 9 10 6 H 0.000000 7 H 1.786935 0.000000 8 H 1.793040 1.786710 0.000000 9 C 2.699480 2.671680 3.406153 0.000000 10 H 3.689384 3.671403 4.230839 1.090469 0.000000 11 H 3.048330 2.430469 3.671094 1.090480 1.789181 12 H 2.458133 3.005148 3.685510 1.089832 1.784007 13 C 3.418333 2.705638 2.682300 2.456075 2.678222 14 H 4.215572 3.681359 3.678727 2.627513 2.378374 15 H 3.665058 2.439229 3.014963 2.627758 2.978694 16 N 2.124416 2.128747 2.125597 1.506195 2.129942 17 O 3.757169 3.175117 2.405097 3.646805 3.935687 18 H 4.680287 3.895108 3.251523 4.386247 4.559219 11 12 13 14 15 11 H 0.000000 12 H 1.784023 0.000000 13 C 2.678098 3.403113 0.000000 14 H 2.978086 3.622944 1.097578 0.000000 15 H 2.378495 3.623038 1.097578 1.796273 0.000000 16 N 2.129984 2.121887 1.520923 2.111949 2.111938 17 O 3.935767 4.437669 1.386673 2.086513 2.086484 18 H 4.559669 5.266484 1.948775 2.389513 2.390316 16 17 18 16 N 0.000000 17 O 2.325165 0.000000 18 H 3.196185 0.967475 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): 4.5733929 2.7358160 2.7259426 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 286.0249945557 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218405 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000378 0.000000368 0.000000252 2 1 -0.000000340 0.000000238 0.000000190 3 1 -0.000000240 0.000000245 -0.000000363 4 1 -0.000000499 0.000000485 -0.000000082 5 6 -0.000000162 -0.000000220 0.000000492 6 1 -0.000000235 0.000000227 0.000000327 7 1 0.000000182 -0.000000156 0.000000366 8 1 -0.000000041 0.000000033 0.000000632 9 6 -0.000000345 0.000000045 -0.000000354 10 1 0.000000077 0.000000029 -0.000000681 11 1 0.000000258 -0.000000127 -0.000000374 12 1 -0.000000103 0.000000240 -0.000000388 13 6 0.000000678 -0.000000550 0.000000319 14 1 0.000000200 -0.000000134 -0.000000380 15 1 0.000000400 -0.000000269 -0.000000237 16 7 0.000000244 0.000000124 -0.000000342 17 8 -0.000000165 0.000000072 0.000000512 18 1 0.000000470 -0.000000650 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000681 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000080 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 13 DE= 4.66D-12 DEPred=-6.70D-12 R=-6.95D-01 Trust test=-6.95D-01 RLast= 1.52D-05 DXMaxT set to 1.32D-01 ITU= -1 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00216 0.00230 0.00239 0.00355 0.00595 Eigenvalues --- 0.04862 0.04907 0.05498 0.05616 0.05812 Eigenvalues --- 0.05849 0.05873 0.05883 0.05904 0.06035 Eigenvalues --- 0.06218 0.10135 0.13365 0.14179 0.14548 Eigenvalues --- 0.14707 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16198 0.16271 0.16457 0.17279 0.18880 Eigenvalues --- 0.23299 0.27552 0.29233 0.31448 0.33468 Eigenvalues --- 0.34116 0.34157 0.34639 0.34664 0.34675 Eigenvalues --- 0.34791 0.34811 0.34893 0.35114 0.35267 Eigenvalues --- 0.35879 0.50422 0.52508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.03900174D-12. DidBck=T Rises=F RFO-DIIS coefs: -4.76718 7.64406 -0.77385 -0.85301 -0.25002 Iteration 1 RMS(Cart)= 0.00001762 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 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R6 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.85779 0.00000 0.00000 0.00000 0.00000 2.85778 R9 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R10 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84630 0.00000 0.00000 0.00000 0.00000 2.84629 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.87413 0.00000 0.00000 0.00000 0.00000 2.87413 R16 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A2 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A3 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A4 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A5 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A6 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A7 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A8 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A9 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A10 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A11 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A12 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A13 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A14 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A15 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A18 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A19 1.91686 0.00000 0.00000 0.00000 0.00000 1.91686 A20 1.85697 0.00000 0.00000 0.00000 0.00000 1.85697 A21 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A22 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A23 1.98529 0.00000 0.00000 0.00000 0.00000 1.98529 A24 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A25 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A28 1.91600 0.00000 0.00000 0.00000 0.00000 1.91601 A29 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A30 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 1.07596 0.00000 -0.00001 0.00000 -0.00001 1.07596 D2 -3.10191 0.00000 -0.00001 0.00000 0.00000 -3.10192 D3 -1.02431 0.00000 -0.00001 0.00000 -0.00001 -1.02431 D4 -3.11467 0.00000 -0.00001 0.00000 -0.00001 -3.11468 D5 -1.00936 0.00000 -0.00001 0.00000 -0.00001 -1.00936 D6 1.06825 0.00000 -0.00001 0.00000 -0.00001 1.06824 D7 -1.02709 0.00000 -0.00001 0.00000 -0.00001 -1.02710 D8 1.07822 0.00000 -0.00001 0.00000 -0.00001 1.07822 D9 -3.12736 0.00000 -0.00001 0.00000 -0.00001 -3.12736 D10 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D11 -1.07833 0.00000 0.00000 0.00000 0.00000 -1.07833 D12 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D13 3.11454 0.00000 0.00000 0.00000 0.00000 3.11454 D14 1.00924 0.00000 0.00000 0.00000 0.00000 1.00923 D15 -1.06837 0.00000 0.00000 0.00000 0.00000 -1.06837 D16 -1.07607 0.00000 0.00000 0.00000 0.00000 -1.07607 D17 3.10181 0.00000 0.00000 0.00000 0.00000 3.10181 D18 1.02421 0.00000 0.00000 0.00000 0.00000 1.02421 D19 1.03763 0.00000 0.00000 0.00000 0.00000 1.03763 D20 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D21 -1.05246 0.00000 0.00000 0.00000 0.00000 -1.05246 D22 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D23 -1.03795 0.00000 0.00000 0.00000 0.00000 -1.03795 D24 1.05211 0.00000 0.00000 0.00000 0.00000 1.05212 D25 -1.05166 0.00000 0.00000 0.00000 0.00000 -1.05166 D26 1.05137 0.00000 0.00000 0.00000 0.00000 1.05138 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -1.07037 0.00000 0.00000 0.00000 -0.00001 -1.07038 D29 3.11317 0.00000 0.00000 0.00000 0.00000 3.11317 D30 1.02140 0.00000 0.00000 0.00000 -0.00001 1.02139 D31 -3.11370 0.00000 -0.00001 0.00000 -0.00001 -3.11370 D32 1.06985 0.00000 -0.00001 0.00000 0.00000 1.06984 D33 -1.02193 0.00000 -0.00001 0.00000 -0.00001 -1.02193 D34 1.04959 0.00000 -0.00001 0.00000 -0.00001 1.04958 D35 -1.05005 0.00000 -0.00001 0.00000 -0.00001 -1.05006 D36 3.14136 0.00000 -0.00001 0.00000 -0.00001 3.14135 D37 -1.10496 0.00000 -0.00009 -0.00003 -0.00012 -1.10509 D38 1.10743 0.00000 -0.00009 -0.00003 -0.00012 1.10730 D39 -3.14038 0.00000 -0.00009 -0.00003 -0.00012 -3.14050 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.475198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238775 0.995397 1.229979 2 1 0 0.848331 1.013934 1.199734 3 1 0 -0.633259 2.012069 1.230245 4 1 0 -0.593494 0.456073 2.108011 5 6 0 -0.238264 -1.144541 -0.005419 6 1 0 -0.592894 -1.635288 0.900687 7 1 0 -0.632505 -1.653331 -0.885718 8 1 0 0.848847 -1.127273 -0.036488 9 6 0 -2.249040 0.288568 -0.017547 10 1 0 -2.602081 1.320305 -0.015392 11 1 0 -2.601777 -0.229059 -0.910176 12 1 0 -2.606947 -0.226281 0.873838 13 6 0 -0.246541 0.999891 -1.248935 14 1 0 -0.665316 2.013654 -1.209057 15 1 0 -0.664510 0.457911 -2.106978 16 7 0 -0.742927 0.281042 -0.003919 17 8 0 1.138307 0.964847 -1.187038 18 1 0 1.522875 1.409628 -1.955338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087685 0.000000 3 H 1.090523 1.786705 0.000000 4 H 1.089787 1.793052 1.786947 0.000000 5 C 2.470940 2.700389 3.412781 2.674835 0.000000 6 H 2.674760 3.030666 3.662438 2.414835 1.089781 7 H 3.412764 3.695442 4.232311 3.662447 1.090513 8 H 2.700480 2.472452 3.695500 3.030876 1.087692 9 C 2.469230 3.406118 2.671739 2.699424 2.469244 10 H 2.691047 3.670932 2.430311 3.047977 3.415142 11 H 3.415163 4.230839 3.671392 3.689453 2.691261 12 H 2.688415 3.685552 3.005442 2.458208 2.688299 13 C 2.478931 2.682336 2.705622 3.418363 2.478909 14 H 2.677253 3.015434 2.439513 3.665264 3.406657 15 H 3.406674 3.678613 3.681499 4.215588 2.676955 16 N 1.512276 2.125562 2.128765 2.124433 1.512275 17 O 2.781953 2.404824 3.174646 3.757038 2.782210 18 H 3.663501 3.250548 3.893557 4.679646 3.664365 6 7 8 9 10 6 H 0.000000 7 H 1.786935 0.000000 8 H 1.793040 1.786709 0.000000 9 C 2.699481 2.671681 3.406152 0.000000 10 H 3.689385 3.671404 4.230838 1.090469 0.000000 11 H 3.048330 2.430470 3.671094 1.090480 1.789180 12 H 2.458137 3.005150 3.685511 1.089832 1.784007 13 C 3.418334 2.705639 2.682300 2.456074 2.678220 14 H 4.215571 3.681358 3.678727 2.627508 2.378366 15 H 3.665059 2.439230 3.014960 2.627762 2.978697 16 N 2.124416 2.128746 2.125596 1.506193 2.129942 17 O 3.757174 3.175126 2.405103 3.646804 3.935684 18 H 4.680263 3.895056 3.251487 4.386245 4.559235 11 12 13 14 15 11 H 0.000000 12 H 1.784023 0.000000 13 C 2.678099 3.403113 0.000000 14 H 2.978082 3.622939 1.097578 0.000000 15 H 2.378501 3.623043 1.097578 1.796273 0.000000 16 N 2.129983 2.121887 1.520924 2.111948 2.111939 17 O 3.935771 4.437671 1.386674 2.086513 2.086486 18 H 4.559650 5.266485 1.948774 2.389553 2.390274 16 17 18 16 N 0.000000 17 O 2.325167 0.000000 18 H 3.196185 0.967475 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): 4.5733938 2.7358158 2.7259430 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 286.0249997715 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000002 0.000010 0.000005 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218405 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -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 6 -0.000000270 0.000000543 0.000000542 2 1 -0.000000425 0.000000224 0.000000182 3 1 -0.000000241 0.000000134 -0.000000411 4 1 -0.000000504 0.000000364 -0.000000125 5 6 -0.000000114 -0.000000512 0.000000604 6 1 -0.000000232 0.000000300 0.000000388 7 1 0.000000127 -0.000000134 0.000000314 8 1 -0.000000039 0.000000046 0.000000633 9 6 -0.000001264 0.000000073 -0.000000298 10 1 0.000000198 -0.000000039 -0.000000669 11 1 0.000000361 -0.000000148 -0.000000369 12 1 0.000000071 0.000000259 -0.000000446 13 6 0.000000835 -0.000000794 0.000000978 14 1 0.000000251 -0.000000111 -0.000000441 15 1 0.000000436 -0.000000298 -0.000000376 16 7 0.000000957 0.000000570 -0.000000954 17 8 -0.000000866 0.000000275 0.000000345 18 1 0.000000717 -0.000000752 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000879 RMS 0.000000177 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.56D-11 DEPred=-3.48D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 2.14D-04 DXMaxT set to 1.32D-01 ITU= 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- -0.06123 0.00001 0.00230 0.00231 0.00484 Eigenvalues --- 0.00606 0.04897 0.05241 0.05273 0.05713 Eigenvalues --- 0.05832 0.05851 0.05872 0.05882 0.05990 Eigenvalues --- 0.06192 0.06606 0.10318 0.13362 0.14198 Eigenvalues --- 0.14619 0.14704 0.15999 0.15999 0.16000 Eigenvalues --- 0.16004 0.16143 0.16274 0.16500 0.17085 Eigenvalues --- 0.21499 0.25869 0.27767 0.29222 0.33057 Eigenvalues --- 0.33819 0.34133 0.34595 0.34629 0.34663 Eigenvalues --- 0.34714 0.34787 0.34811 0.34892 0.35179 Eigenvalues --- 0.35671 0.44490 0.50449 Eigenvalue 2 is 5.64D-06 Eigenvector: D37 D38 D39 D7 D4 1 -0.57754 -0.55348 -0.55196 -0.07135 -0.07011 D1 D9 D6 D3 D8 1 -0.06595 -0.06560 -0.06436 -0.06020 -0.04734 Use linear search instead of GDIIS. RFO step: Lambda=-6.12334390D-02 EMin=-6.12334354D-02 I= 1 Eig= -6.12D-02 Dot1= -4.28D-07 I= 1 Stepn= -3.30D-01 RXN= 3.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.28D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.30D-01 in eigenvector direction(s). Step.Grad= -1.78D-08. Skip linear search -- no minimum in search direction. Maximum step size ( 0.132) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03899986 RMS(Int)= 0.00207457 Iteration 2 RMS(Cart)= 0.00211130 RMS(Int)= 0.00042003 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00042002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05543 0.00000 0.00000 -0.00800 -0.00800 2.04742 R2 2.06079 0.00000 0.00000 -0.00884 -0.00884 2.05195 R3 2.05940 0.00000 0.00000 -0.00280 -0.00280 2.05660 R4 2.85779 0.00000 0.00000 0.02175 0.02175 2.87954 R5 2.05939 0.00000 0.00000 -0.00247 -0.00247 2.05691 R6 2.06077 0.00000 0.00000 0.00334 0.00334 2.06412 R7 2.05544 0.00000 0.00000 -0.00208 -0.00208 2.05336 R8 2.85778 0.00000 0.00000 0.02673 0.02673 2.88451 R9 2.06069 0.00000 0.00000 -0.01366 -0.01366 2.04702 R10 2.06071 0.00000 0.00000 -0.00841 -0.00841 2.05230 R11 2.05948 0.00000 0.00000 -0.02262 -0.02262 2.03686 R12 2.84629 0.00000 0.00000 0.11838 0.11838 2.96468 R13 2.07412 0.00000 0.00000 0.01243 0.01243 2.08655 R14 2.07412 0.00000 0.00000 0.02067 0.02067 2.09480 R15 2.87413 0.00000 0.00000 -0.11691 -0.11691 2.75722 R16 2.62043 0.00000 0.00000 -0.06341 -0.06341 2.55703 R17 1.82826 0.00000 0.00000 0.00849 0.00849 1.83675 A1 1.92374 0.00000 0.00000 0.02018 0.02016 1.94390 A2 1.93495 0.00000 0.00000 0.02000 0.01954 1.95449 A3 1.89500 0.00000 0.00000 0.00241 0.00221 1.89721 A4 1.92137 0.00000 0.00000 0.04726 0.04607 1.96744 A5 1.89651 0.00000 0.00000 -0.02896 -0.02946 1.86705 A6 1.89136 0.00000 0.00000 -0.06412 -0.06485 1.82651 A7 1.92137 0.00000 0.00000 0.04214 0.04112 1.96249 A8 1.93493 0.00000 0.00000 0.01731 0.01707 1.95200 A9 1.89134 0.00000 0.00000 -0.05600 -0.05656 1.83478 A10 1.92375 0.00000 0.00000 0.01740 0.01741 1.94116 A11 1.89650 0.00000 0.00000 -0.02900 -0.02943 1.86707 A12 1.89504 0.00000 0.00000 0.00528 0.00518 1.90022 A13 1.92411 0.00000 0.00000 0.03130 0.03104 1.95515 A14 1.91668 0.00000 0.00000 0.03361 0.03283 1.94951 A15 1.90545 0.00000 0.00000 -0.02153 -0.02199 1.88346 A16 1.91669 0.00000 0.00000 0.03167 0.03069 1.94738 A17 1.90550 0.00000 0.00000 -0.02594 -0.02648 1.87902 A18 1.89508 0.00000 0.00000 -0.05108 -0.05188 1.84320 A19 1.91686 0.00000 0.00000 -0.03840 -0.03920 1.87766 A20 1.85697 0.00000 0.00000 0.03656 0.03643 1.89340 A21 1.98533 0.00000 0.00000 -0.01478 -0.01557 1.96976 A22 1.85695 0.00000 0.00000 0.02586 0.02582 1.88278 A23 1.98529 0.00000 0.00000 -0.01651 -0.01706 1.96823 A24 1.85194 0.00000 0.00000 0.01737 0.01717 1.86912 A25 1.91224 0.00000 0.00000 -0.03864 -0.03942 1.87282 A26 1.91599 0.00000 0.00000 -0.01487 -0.01616 1.89983 A27 1.91330 0.00000 0.00000 0.02839 0.02878 1.94207 A28 1.91601 0.00000 0.00000 -0.02070 -0.02177 1.89424 A29 1.91327 0.00000 0.00000 0.02455 0.02505 1.93832 A30 1.89292 0.00000 0.00000 0.02209 0.02231 1.91523 A31 1.92827 0.00000 0.00000 0.12931 0.12931 2.05758 D1 1.07596 0.00000 0.00000 0.03630 0.03613 1.11209 D2 -3.10192 0.00000 0.00000 -0.02281 -0.02247 -3.12439 D3 -1.02431 0.00000 0.00000 0.01249 0.01270 -1.01161 D4 -3.11468 0.00000 0.00000 0.04518 0.04455 -3.07013 D5 -1.00936 0.00000 0.00000 -0.01393 -0.01405 -1.02341 D6 1.06824 0.00000 0.00000 0.02137 0.02112 1.08936 D7 -1.02710 0.00000 0.00000 0.04833 0.04825 -0.97885 D8 1.07822 0.00000 0.00000 -0.01078 -0.01035 1.06786 D9 -3.12736 0.00000 0.00000 0.02452 0.02481 -3.10255 D10 1.02697 0.00000 0.00000 -0.04537 -0.04526 0.98171 D11 -1.07833 0.00000 0.00000 0.01019 0.00968 -1.06865 D12 3.12725 0.00000 0.00000 -0.01922 -0.01949 3.10776 D13 3.11454 0.00000 0.00000 -0.04370 -0.04307 3.07147 D14 1.00923 0.00000 0.00000 0.01187 0.01187 1.02111 D15 -1.06837 0.00000 0.00000 -0.01755 -0.01730 -1.08566 D16 -1.07607 0.00000 0.00000 -0.03653 -0.03627 -1.11233 D17 3.10181 0.00000 0.00000 0.01904 0.01867 3.12049 D18 1.02421 0.00000 0.00000 -0.01038 -0.01050 1.01372 D19 1.03763 0.00000 0.00000 0.03225 0.03235 1.06998 D20 3.14066 0.00000 0.00000 -0.03784 -0.03763 3.10303 D21 -1.05246 0.00000 0.00000 -0.00685 -0.00670 -1.05916 D22 -3.14098 0.00000 0.00000 0.04156 0.04130 -3.09969 D23 -1.03795 0.00000 0.00000 -0.02853 -0.02869 -1.06664 D24 1.05212 0.00000 0.00000 0.00246 0.00224 1.05436 D25 -1.05166 0.00000 0.00000 0.03444 0.03445 -1.01721 D26 1.05138 0.00000 0.00000 -0.03565 -0.03554 1.01584 D27 3.14144 0.00000 0.00000 -0.00466 -0.00461 3.13683 D28 -1.07038 0.00000 0.00000 -0.02207 -0.02211 -1.09249 D29 3.11317 0.00000 0.00000 -0.00744 -0.00760 3.10557 D30 1.02139 0.00000 0.00000 -0.01008 -0.01016 1.01124 D31 -3.11370 0.00000 0.00000 -0.00801 -0.00793 -3.12163 D32 1.06984 0.00000 0.00000 0.00663 0.00658 1.07643 D33 -1.02193 0.00000 0.00000 0.00398 0.00403 -1.01791 D34 1.04958 0.00000 0.00000 -0.01125 -0.01113 1.03845 D35 -1.05006 0.00000 0.00000 0.00338 0.00339 -1.04667 D36 3.14135 0.00000 0.00000 0.00074 0.00083 -3.14101 D37 -1.10509 0.00000 0.00000 0.01955 0.01893 -1.08616 D38 1.10730 0.00000 0.00000 -0.06173 -0.06113 1.04618 D39 -3.14050 0.00000 0.00000 -0.02809 -0.02807 3.11461 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.173720 0.000006 NO RMS Displacement 0.039468 0.000004 NO Predicted change in Energy=-3.327632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223365 0.990352 1.230681 2 1 0 0.859543 1.015509 1.207478 3 1 0 -0.642507 1.992023 1.236380 4 1 0 -0.599194 0.372689 2.044100 5 6 0 -0.223341 -1.135673 -0.000431 6 1 0 -0.597776 -1.543360 0.936778 7 1 0 -0.644433 -1.640679 -0.872631 8 1 0 0.862712 -1.131935 -0.034398 9 6 0 -2.292104 0.290285 -0.017652 10 1 0 -2.635513 1.317546 -0.003134 11 1 0 -2.626474 -0.238349 -0.905463 12 1 0 -2.566522 -0.234412 0.882999 13 6 0 -0.251380 0.995643 -1.231680 14 1 0 -0.666749 2.018689 -1.232819 15 1 0 -0.662833 0.466206 -2.114412 16 7 0 -0.723448 0.306065 -0.035651 17 8 0 1.101079 0.977488 -1.193501 18 1 0 1.582333 1.379462 -1.936154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083449 0.000000 3 H 1.085844 1.791806 0.000000 4 H 1.088305 1.800297 1.810119 0.000000 5 C 2.456749 2.694303 3.389378 2.568371 0.000000 6 H 2.578033 2.957172 3.548336 2.213008 1.088471 7 H 3.394634 3.693797 4.200530 3.544435 1.092283 8 H 2.698905 2.480682 3.693193 2.953171 1.086590 9 C 2.515574 3.458291 2.681358 2.669000 2.512655 10 H 2.729068 3.711094 2.442004 3.038177 3.440475 11 H 3.442056 4.264856 3.673986 3.630861 2.720170 12 H 2.666704 3.661353 2.963734 2.363706 2.661431 13 C 2.462526 2.680305 2.690181 3.352579 2.461559 14 H 2.706085 3.048112 2.469462 3.667708 3.415464 15 H 3.414309 3.695174 3.681893 4.160050 2.688510 16 N 1.523787 2.134137 2.113544 2.084525 1.526419 17 O 2.762422 2.413397 3.158117 3.706586 2.764590 18 H 3.666168 3.246121 3.923024 4.649201 3.651491 6 7 8 9 10 6 H 0.000000 7 H 1.812625 0.000000 8 H 1.801521 1.798038 0.000000 9 C 2.672815 2.678513 3.460615 0.000000 10 H 3.636012 3.670357 4.270657 1.083238 0.000000 11 H 3.035213 2.428187 3.705626 1.086031 1.798635 12 H 2.364783 2.958758 3.661531 1.077861 1.788453 13 C 3.356894 2.689536 2.683519 2.477085 2.701303 14 H 4.171343 3.677120 3.701607 2.665669 2.424821 15 H 3.654086 2.445674 3.034435 2.661179 3.012265 16 N 2.093271 2.120516 2.140969 1.568839 2.163364 17 O 3.711990 3.163000 2.418678 3.656305 3.936335 18 H 4.642143 3.900105 3.231353 4.458500 4.640110 11 12 13 14 15 11 H 0.000000 12 H 1.789471 0.000000 13 C 2.696336 3.368202 0.000000 14 H 3.006976 3.627987 1.104154 0.000000 15 H 2.411191 3.619305 1.108518 1.785336 0.000000 16 N 2.162052 2.129074 1.459059 2.090337 2.085801 17 O 3.931397 4.385414 1.353120 2.052039 2.054476 18 H 4.625332 5.269270 2.001525 2.441652 2.430346 16 17 18 16 N 0.000000 17 O 2.262814 0.000000 18 H 3.175014 0.971967 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): 4.5807175 2.7616899 2.7243409 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 286.7381775182 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= 4.28D-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= -0.005326 0.010950 -0.007799 Rot= 0.999998 -0.000350 -0.001674 -0.001294 Ang= -0.25 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.386100714 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0093 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 6 -0.008769867 -0.005517027 -0.009367224 2 1 0.002473260 0.000268366 0.000278359 3 1 0.000121564 0.003000500 0.004533077 4 1 0.001904952 0.005814438 0.005308097 5 6 -0.008029539 0.008826929 -0.003544931 6 1 0.001592658 -0.006426333 -0.002273854 7 1 0.001761945 -0.003140303 0.002906928 8 1 0.000290686 0.000064959 -0.000089930 9 6 0.031320453 0.000813220 -0.004423979 10 1 -0.002289387 0.003443268 -0.000118113 11 1 -0.001954742 -0.000573293 -0.001465360 12 1 -0.005352244 -0.002959278 0.005245605 13 6 -0.015479738 0.018286383 -0.038568522 14 1 -0.001813539 -0.002604436 0.002779570 15 1 -0.000745193 0.000906028 0.005056468 16 7 -0.020771484 -0.015665842 0.024829630 17 8 0.037768849 -0.003549862 0.007048529 18 1 -0.012028635 -0.000987717 0.001865650 ------------------------------------------------------------------- Cartesian Forces: Max 0.038568522 RMS 0.011096485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026072170 RMS 0.005734120 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 ITU= 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99997. Iteration 1 RMS(Cart)= 0.03966744 RMS(Int)= 0.00206203 Iteration 2 RMS(Cart)= 0.00206761 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04742 0.00247 0.00800 0.00000 0.00800 2.05543 R2 2.05195 0.00274 0.00884 0.00000 0.00884 2.06079 R3 2.05660 0.00001 0.00280 0.00000 0.00280 2.05940 R4 2.87954 0.00083 -0.02175 0.00000 -0.02175 2.85779 R5 2.05691 -0.00010 0.00247 0.00000 0.00247 2.05939 R6 2.06412 -0.00155 -0.00334 0.00000 -0.00334 2.06077 R7 2.05336 0.00029 0.00208 0.00000 0.00208 2.05544 R8 2.88451 -0.00087 -0.02673 0.00000 -0.02673 2.85779 R9 2.04702 0.00399 0.01366 0.00000 0.01366 2.06069 R10 2.05230 0.00208 0.00841 0.00000 0.00841 2.06071 R11 2.03686 0.00719 0.02262 0.00000 0.02262 2.05948 R12 2.96468 -0.02174 -0.11838 0.00000 -0.11838 2.84630 R13 2.08655 -0.00173 -0.01243 0.00000 -0.01243 2.07412 R14 2.09480 -0.00418 -0.02067 0.00000 -0.02067 2.07412 R15 2.75722 0.02607 0.11690 0.00000 0.11690 2.87413 R16 2.55703 0.02604 0.06341 0.00000 0.06341 2.62043 R17 1.83675 -0.00779 -0.00849 0.00000 -0.00849 1.82826 A1 1.94390 -0.00246 -0.02016 0.00000 -0.02016 1.92374 A2 1.95449 -0.00385 -0.01954 0.00000 -0.01954 1.93495 A3 1.89721 -0.00198 -0.00221 0.00000 -0.00221 1.89500 A4 1.96744 -0.00693 -0.04607 0.00000 -0.04607 1.92137 A5 1.86705 0.00529 0.02946 0.00000 0.02946 1.89651 A6 1.82651 0.01144 0.06485 0.00000 0.06485 1.89136 A7 1.96249 -0.00617 -0.04112 0.00000 -0.04112 1.92137 A8 1.95200 -0.00309 -0.01707 0.00000 -0.01707 1.93493 A9 1.83478 0.00983 0.05656 0.00000 0.05656 1.89134 A10 1.94116 -0.00210 -0.01741 0.00000 -0.01741 1.92375 A11 1.86707 0.00516 0.02943 0.00000 0.02943 1.89650 A12 1.90022 -0.00245 -0.00518 0.00000 -0.00518 1.89504 A13 1.95515 -0.00146 -0.03104 0.00000 -0.03104 1.92411 A14 1.94951 -0.00235 -0.03283 0.00000 -0.03283 1.91668 A15 1.88346 0.00049 0.02199 0.00000 0.02199 1.90545 A16 1.94738 -0.00239 -0.03068 0.00000 -0.03068 1.91669 A17 1.87902 0.00110 0.02648 0.00000 0.02648 1.90550 A18 1.84320 0.00528 0.05188 0.00000 0.05188 1.89508 A19 1.87766 0.00106 0.03920 0.00000 0.03920 1.91686 A20 1.89340 -0.00323 -0.03643 0.00000 -0.03643 1.85697 A21 1.96976 0.00272 0.01557 0.00000 0.01557 1.98533 A22 1.88278 -0.00186 -0.02582 0.00000 -0.02582 1.85696 A23 1.96823 0.00253 0.01706 0.00000 0.01706 1.98529 A24 1.86912 -0.00168 -0.01717 0.00000 -0.01717 1.85194 A25 1.87282 0.00330 0.03942 0.00000 0.03942 1.91224 A26 1.89983 -0.00039 0.01616 0.00000 0.01616 1.91599 A27 1.94207 -0.00126 -0.02878 0.00000 -0.02878 1.91330 A28 1.89424 -0.00006 0.02177 0.00000 0.02177 1.91601 A29 1.93832 -0.00123 -0.02505 0.00000 -0.02505 1.91327 A30 1.91523 -0.00027 -0.02230 0.00000 -0.02230 1.89292 A31 2.05758 -0.01728 -0.12931 0.00000 -0.12931 1.92827 D1 1.11209 -0.00012 -0.03613 0.00000 -0.03613 1.07596 D2 -3.12439 0.00140 0.02247 0.00000 0.02247 -3.10192 D3 -1.01161 0.00001 -0.01270 0.00000 -0.01270 -1.02431 D4 -3.07013 -0.00112 -0.04455 0.00000 -0.04455 -3.11468 D5 -1.02341 0.00040 0.01405 0.00000 0.01405 -1.00937 D6 1.08936 -0.00099 -0.02112 0.00000 -0.02112 1.06824 D7 -0.97885 -0.00082 -0.04825 0.00000 -0.04825 -1.02710 D8 1.06786 0.00070 0.01035 0.00000 0.01035 1.07821 D9 -3.10255 -0.00069 -0.02481 0.00000 -0.02481 -3.12736 D10 0.98171 0.00067 0.04526 0.00000 0.04526 1.02697 D11 -1.06865 -0.00061 -0.00968 0.00000 -0.00968 -1.07833 D12 3.10776 0.00052 0.01949 0.00000 0.01949 3.12725 D13 3.07147 0.00103 0.04307 0.00000 0.04307 3.11454 D14 1.02111 -0.00026 -0.01187 0.00000 -0.01187 1.00924 D15 -1.08566 0.00088 0.01730 0.00000 0.01730 -1.06837 D16 -1.11233 0.00014 0.03626 0.00000 0.03626 -1.07607 D17 3.12049 -0.00115 -0.01867 0.00000 -0.01867 3.10181 D18 1.01372 -0.00002 0.01050 0.00000 0.01050 1.02421 D19 1.06998 -0.00150 -0.03235 0.00000 -0.03235 1.03763 D20 3.10303 0.00218 0.03763 0.00000 0.03763 3.14066 D21 -1.05916 0.00047 0.00670 0.00000 0.00670 -1.05246 D22 -3.09969 -0.00234 -0.04130 0.00000 -0.04130 -3.14098 D23 -1.06664 0.00134 0.02869 0.00000 0.02869 -1.03795 D24 1.05436 -0.00037 -0.00224 0.00000 -0.00224 1.05212 D25 -1.01721 -0.00181 -0.03444 0.00000 -0.03444 -1.05166 D26 1.01584 0.00187 0.03554 0.00000 0.03554 1.05138 D27 3.13683 0.00016 0.00461 0.00000 0.00461 3.14144 D28 -1.09249 0.00072 0.02211 0.00000 0.02211 -1.07038 D29 3.10557 -0.00180 0.00760 0.00000 0.00760 3.11317 D30 1.01124 -0.00077 0.01016 0.00000 0.01016 1.02139 D31 -3.12163 0.00215 0.00793 0.00000 0.00793 -3.11370 D32 1.07643 -0.00036 -0.00658 0.00000 -0.00658 1.06984 D33 -1.01791 0.00067 -0.00403 0.00000 -0.00403 -1.02193 D34 1.03845 0.00115 0.01113 0.00000 0.01113 1.04958 D35 -1.04667 -0.00137 -0.00339 0.00000 -0.00339 -1.05006 D36 -3.14101 -0.00034 -0.00083 0.00000 -0.00083 3.14135 D37 -1.08616 -0.00294 -0.01892 0.00000 -0.01892 -1.10509 D38 1.04618 0.00246 0.06112 0.00000 0.06112 1.10730 D39 3.11461 0.00054 0.02807 0.00000 0.02807 -3.14050 Item Value Threshold Converged? Maximum Force 0.026072 0.000002 NO RMS Force 0.005734 0.000001 NO Maximum Displacement 0.173714 0.000006 NO RMS Displacement 0.039467 0.000004 NO Predicted change in Energy=-6.542379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238774 0.995397 1.229980 2 1 0 0.848331 1.013935 1.199735 3 1 0 -0.633259 2.012069 1.230245 4 1 0 -0.593494 0.456071 2.108010 5 6 0 -0.238264 -1.144541 -0.005418 6 1 0 -0.592894 -1.635285 0.900688 7 1 0 -0.632505 -1.653330 -0.885717 8 1 0 0.848848 -1.127273 -0.036488 9 6 0 -2.249041 0.288568 -0.017548 10 1 0 -2.602082 1.320304 -0.015392 11 1 0 -2.601778 -0.229059 -0.910176 12 1 0 -2.606946 -0.226281 0.873838 13 6 0 -0.246541 0.999891 -1.248935 14 1 0 -0.665317 2.013654 -1.209058 15 1 0 -0.664510 0.457911 -2.106978 16 7 0 -0.742927 0.281043 -0.003920 17 8 0 1.138306 0.964848 -1.187038 18 1 0 1.522876 1.409627 -1.955337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087685 0.000000 3 H 1.090523 1.786705 0.000000 4 H 1.089787 1.793052 1.786948 0.000000 5 C 2.470939 2.700389 3.412780 2.674831 0.000000 6 H 2.674757 3.030664 3.662435 2.414828 1.089781 7 H 3.412763 3.695442 4.232310 3.662444 1.090513 8 H 2.700480 2.472452 3.695500 3.030874 1.087692 9 C 2.469232 3.406120 2.671740 2.699423 2.469246 10 H 2.691048 3.670933 2.430311 3.047976 3.415142 11 H 3.415164 4.230840 3.671392 3.689451 2.691262 12 H 2.688414 3.685551 3.005441 2.458205 2.688298 13 C 2.478931 2.682336 2.705621 3.418361 2.478909 14 H 2.677254 3.015435 2.439514 3.665264 3.406657 15 H 3.406674 3.678614 3.681499 4.215586 2.676955 16 N 1.512276 2.125563 2.128765 2.124432 1.512275 17 O 2.781952 2.404824 3.174645 3.757037 2.782209 18 H 3.663502 3.250548 3.893558 4.679646 3.664365 6 7 8 9 10 6 H 0.000000 7 H 1.786935 0.000000 8 H 1.793040 1.786710 0.000000 9 C 2.699480 2.671681 3.406154 0.000000 10 H 3.689384 3.671404 4.230839 1.090469 0.000000 11 H 3.048330 2.430470 3.671095 1.090480 1.789180 12 H 2.458134 3.005149 3.685511 1.089832 1.784007 13 C 3.418332 2.705639 2.682300 2.456075 2.678221 14 H 4.215570 3.681358 3.678728 2.627509 2.378368 15 H 3.665059 2.439230 3.014961 2.627763 2.978698 16 N 2.124415 2.128746 2.125597 1.506195 2.129943 17 O 3.757172 3.175125 2.405103 3.646805 3.935684 18 H 4.680263 3.895057 3.251486 4.386248 4.559238 11 12 13 14 15 11 H 0.000000 12 H 1.784023 0.000000 13 C 2.678100 3.403112 0.000000 14 H 2.978083 3.622939 1.097578 0.000000 15 H 2.378502 3.623043 1.097578 1.796273 0.000000 16 N 2.129984 2.121887 1.520922 2.111947 2.111939 17 O 3.935771 4.437669 1.386673 2.086512 2.086485 18 H 4.559652 5.266485 1.948776 2.389554 2.390275 16 17 18 16 N 0.000000 17 O 2.325165 0.000000 18 H 3.196185 0.967475 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): 4.5733939 2.7358166 2.7259429 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 286.0250169815 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.005272 -0.010958 0.007824 Rot= 0.999998 0.000350 0.001674 0.001293 Ang= 0.25 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218405 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -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 6 -0.000000547 0.000000366 0.000000290 2 1 -0.000000342 0.000000231 0.000000183 3 1 -0.000000240 0.000000240 -0.000000276 4 1 -0.000000447 0.000000540 0.000000019 5 6 -0.000000369 -0.000000258 0.000000476 6 1 -0.000000187 0.000000119 0.000000321 7 1 0.000000191 -0.000000213 0.000000429 8 1 -0.000000040 0.000000057 0.000000632 9 6 -0.000000176 0.000000056 -0.000000414 10 1 0.000000129 0.000000084 -0.000000673 11 1 0.000000310 -0.000000154 -0.000000401 12 1 -0.000000099 0.000000179 -0.000000297 13 6 0.000000407 -0.000000312 -0.000000133 14 1 0.000000192 -0.000000179 -0.000000353 15 1 0.000000428 -0.000000245 -0.000000193 16 7 0.000000275 0.000000128 -0.000000355 17 8 0.000000187 0.000000168 0.000000560 18 1 0.000000330 -0.000000806 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000806 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000107 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 15 14 16 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00835 0.00002 0.00230 0.00234 0.00343 Eigenvalues --- 0.00643 0.04684 0.04908 0.05256 0.05785 Eigenvalues --- 0.05849 0.05870 0.05881 0.05951 0.06031 Eigenvalues --- 0.06247 0.07945 0.11582 0.13363 0.14138 Eigenvalues --- 0.14637 0.14712 0.15795 0.15999 0.16000 Eigenvalues --- 0.16001 0.16127 0.16262 0.16345 0.19301 Eigenvalues --- 0.22072 0.25836 0.29066 0.30258 0.32157 Eigenvalues --- 0.33578 0.34205 0.34629 0.34659 0.34681 Eigenvalues --- 0.34741 0.34810 0.34887 0.35187 0.35386 Eigenvalues --- 0.35571 0.43567 0.50550 RFO step: Lambda=-8.34914377D-03 EMin=-8.34914079D-03 I= 1 Eig= -8.35D-03 Dot1= 1.09D-07 I= 1 Stepn= 3.30D-01 RXN= 3.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.09D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.30D-01 in eigenvector direction(s). Step.Grad= -1.24D-08. Skip linear search -- no minimum in search direction. Maximum step size ( 0.132) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04935066 RMS(Int)= 0.00175434 Iteration 2 RMS(Cart)= 0.00177548 RMS(Int)= 0.00074000 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00074000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05543 0.00000 0.00000 -0.00914 -0.00914 2.04628 R2 2.06079 0.00000 0.00000 -0.01765 -0.01765 2.04314 R3 2.05940 0.00000 0.00000 0.00031 0.00031 2.05971 R4 2.85779 0.00000 0.00000 0.01931 0.01931 2.87710 R5 2.05939 0.00000 0.00000 -0.00024 -0.00024 2.05915 R6 2.06077 0.00000 0.00000 -0.00487 -0.00487 2.05590 R7 2.05544 0.00000 0.00000 -0.00351 -0.00351 2.05193 R8 2.85779 0.00000 0.00000 0.02779 0.02779 2.88557 R9 2.06069 0.00000 0.00000 -0.00202 -0.00202 2.05867 R10 2.06071 0.00000 0.00000 0.00360 0.00360 2.06430 R11 2.05948 0.00000 0.00000 -0.00182 -0.00182 2.05766 R12 2.84630 0.00000 0.00000 -0.00844 -0.00844 2.83786 R13 2.07412 0.00000 0.00000 0.02263 0.02263 2.09675 R14 2.07412 0.00000 0.00000 0.03293 0.03293 2.10705 R15 2.87413 0.00000 0.00000 -0.07307 -0.07307 2.80106 R16 2.62043 0.00000 0.00000 -0.03309 -0.03309 2.58734 R17 1.82826 0.00000 0.00000 -0.02225 -0.02225 1.80601 A1 1.92374 0.00000 0.00000 -0.06151 -0.06122 1.86253 A2 1.93495 0.00000 0.00000 -0.02437 -0.02722 1.90773 A3 1.89500 0.00000 0.00000 0.04275 0.04127 1.93627 A4 1.92137 0.00000 0.00000 -0.02920 -0.02968 1.89169 A5 1.89651 0.00000 0.00000 0.00144 0.00133 1.89784 A6 1.89136 0.00000 0.00000 0.07489 0.07306 1.96442 A7 1.92137 0.00000 0.00000 -0.02995 -0.03041 1.89097 A8 1.93493 0.00000 0.00000 -0.02339 -0.02675 1.90817 A9 1.89134 0.00000 0.00000 0.07755 0.07543 1.96677 A10 1.92375 0.00000 0.00000 -0.06856 -0.06818 1.85557 A11 1.89650 0.00000 0.00000 0.00031 0.00025 1.89675 A12 1.89504 0.00000 0.00000 0.04827 0.04651 1.94155 A13 1.92411 0.00000 0.00000 -0.02122 -0.02146 1.90265 A14 1.91668 0.00000 0.00000 0.00029 0.00018 1.91686 A15 1.90545 0.00000 0.00000 -0.00777 -0.00793 1.89752 A16 1.91669 0.00000 0.00000 0.00168 0.00158 1.91827 A17 1.90550 0.00000 0.00000 -0.00847 -0.00863 1.89686 A18 1.89508 0.00000 0.00000 0.03626 0.03616 1.93123 A19 1.91686 0.00000 0.00000 -0.11204 -0.11313 1.80373 A20 1.85697 0.00000 0.00000 0.06662 0.06620 1.92317 A21 1.98533 0.00000 0.00000 0.00265 0.00155 1.98688 A22 1.85696 0.00000 0.00000 0.05686 0.05651 1.91347 A23 1.98529 0.00000 0.00000 0.00486 0.00398 1.98926 A24 1.85194 0.00000 0.00000 -0.00339 -0.00394 1.84801 A25 1.91224 0.00000 0.00000 0.01670 0.01600 1.92824 A26 1.91599 0.00000 0.00000 -0.01118 -0.01088 1.90511 A27 1.91330 0.00000 0.00000 0.02443 0.02388 1.93718 A28 1.91601 0.00000 0.00000 -0.02538 -0.02518 1.89083 A29 1.91327 0.00000 0.00000 0.01982 0.01898 1.93225 A30 1.89292 0.00000 0.00000 -0.02467 -0.02442 1.86850 A31 1.92827 0.00000 0.00000 -0.02009 -0.02009 1.90818 D1 1.07596 0.00000 0.00000 0.06004 0.06093 1.13688 D2 -3.10192 0.00000 0.00000 0.03224 0.03305 -3.06887 D3 -1.02431 0.00000 0.00000 0.01013 0.01086 -1.01345 D4 -3.11468 0.00000 0.00000 0.01166 0.01154 -3.10314 D5 -1.00937 0.00000 0.00000 -0.01614 -0.01634 -1.02571 D6 1.06824 0.00000 0.00000 -0.03824 -0.03853 1.02971 D7 -1.02710 0.00000 0.00000 0.02064 0.02012 -1.00698 D8 1.07821 0.00000 0.00000 -0.00716 -0.00776 1.07045 D9 -3.12736 0.00000 0.00000 -0.02927 -0.02995 3.12587 D10 1.02697 0.00000 0.00000 -0.00167 -0.00102 1.02596 D11 -1.07833 0.00000 0.00000 0.01751 0.01821 -1.06012 D12 3.12725 0.00000 0.00000 0.05104 0.05190 -3.10403 D13 3.11454 0.00000 0.00000 0.00728 0.00742 3.12196 D14 1.00924 0.00000 0.00000 0.02646 0.02665 1.03588 D15 -1.06837 0.00000 0.00000 0.05999 0.06033 -1.00803 D16 -1.07607 0.00000 0.00000 -0.04704 -0.04808 -1.12415 D17 3.10181 0.00000 0.00000 -0.02786 -0.02886 3.07296 D18 1.02421 0.00000 0.00000 0.00567 0.00483 1.02905 D19 1.03763 0.00000 0.00000 0.02602 0.02599 1.06361 D20 3.14066 0.00000 0.00000 0.02365 0.02350 -3.11902 D21 -1.05246 0.00000 0.00000 0.01784 0.01791 -1.03455 D22 -3.14098 0.00000 0.00000 -0.00979 -0.00975 3.13245 D23 -1.03795 0.00000 0.00000 -0.01217 -0.01223 -1.05018 D24 1.05212 0.00000 0.00000 -0.01797 -0.01783 1.03429 D25 -1.05166 0.00000 0.00000 0.00875 0.00876 -1.04290 D26 1.05138 0.00000 0.00000 0.00638 0.00627 1.05765 D27 3.14144 0.00000 0.00000 0.00058 0.00068 -3.14107 D28 -1.07038 0.00000 0.00000 -0.03250 -0.03243 -1.10280 D29 3.11317 0.00000 0.00000 -0.08054 -0.08082 3.03235 D30 1.02139 0.00000 0.00000 -0.04654 -0.04664 0.97475 D31 -3.11370 0.00000 0.00000 0.03675 0.03696 -3.07674 D32 1.06984 0.00000 0.00000 -0.01129 -0.01143 1.05841 D33 -1.02193 0.00000 0.00000 0.02271 0.02275 -0.99918 D34 1.04958 0.00000 0.00000 0.00337 0.00361 1.05319 D35 -1.05006 0.00000 0.00000 -0.04467 -0.04478 -1.09484 D36 3.14135 0.00000 0.00000 -0.01067 -0.01060 3.13075 D37 -1.10509 0.00000 0.00000 0.08906 0.08843 -1.01666 D38 1.10730 0.00000 0.00000 -0.06138 -0.06078 1.04652 D39 -3.14050 0.00000 0.00000 0.00848 0.00851 -3.13199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.189868 0.000006 NO RMS Displacement 0.048775 0.000004 NO Predicted change in Energy=-4.284120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232789 1.004093 1.250940 2 1 0 0.847408 1.079208 1.260291 3 1 0 -0.614753 2.015507 1.240719 4 1 0 -0.568225 0.519174 2.167637 5 6 0 -0.244846 -1.166421 -0.000138 6 1 0 -0.595166 -1.722050 0.869287 7 1 0 -0.623198 -1.656328 -0.894812 8 1 0 0.837939 -1.227747 -0.053511 9 6 0 -2.218994 0.293670 -0.023376 10 1 0 -2.562742 1.327142 -0.047238 11 1 0 -2.558074 -0.215166 -0.928588 12 1 0 -2.619003 -0.208405 0.856140 13 6 0 -0.260427 0.985030 -1.225115 14 1 0 -0.700859 2.002347 -1.271939 15 1 0 -0.682914 0.479987 -2.124928 16 7 0 -0.717456 0.285579 -0.000787 17 8 0 1.107717 0.976177 -1.173099 18 1 0 1.456414 1.425750 -1.940991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082846 0.000000 3 H 1.081184 1.736363 0.000000 4 H 1.089953 1.772268 1.760782 0.000000 5 C 2.505289 2.797239 3.435291 2.764969 0.000000 6 H 2.776478 3.175051 3.756019 2.590275 1.089654 7 H 3.440133 3.780253 4.247698 3.756917 1.087935 8 H 2.798063 2.654846 3.782069 3.156347 1.085833 9 C 2.464466 3.415801 2.671376 2.752531 2.455538 10 H 2.686691 3.660633 2.434614 3.088136 3.404808 11 H 3.412315 4.250166 3.668555 3.753048 2.667945 12 H 2.705556 3.719851 3.018394 2.540685 2.699560 13 C 2.476282 2.722757 2.695880 3.438390 2.475793 14 H 2.753274 3.108297 2.514168 3.748077 3.444781 15 H 3.445836 3.763065 3.700007 4.294276 2.723471 16 N 1.522493 2.160779 2.131792 2.186070 1.526978 17 O 2.770145 2.449441 3.142233 3.765389 2.792131 18 H 3.635880 3.277070 3.841982 4.669247 3.657943 6 7 8 9 10 6 H 0.000000 7 H 1.765545 0.000000 8 H 1.774734 1.739653 0.000000 9 C 2.738027 2.666170 3.414741 0.000000 10 H 3.742852 3.658047 4.253484 1.089402 0.000000 11 H 3.058768 2.412848 3.650203 1.092383 1.776377 12 H 2.527293 3.024161 3.717118 1.088868 1.782459 13 C 3.439018 2.686536 2.734126 2.399613 2.608657 14 H 4.297342 3.678880 3.779679 2.604462 2.328606 15 H 3.717793 2.465886 3.085469 2.609747 2.927152 16 N 2.191473 2.139899 2.170757 1.501730 2.119456 17 O 3.788348 3.162846 2.486673 3.585344 3.855258 18 H 4.692045 3.862445 3.314535 4.297380 4.444057 11 12 13 14 15 11 H 0.000000 12 H 1.785781 0.000000 13 C 2.609135 3.364341 0.000000 14 H 2.912817 3.618760 1.109552 0.000000 15 H 2.330385 3.620648 1.115002 1.745133 0.000000 16 N 2.121188 2.143414 1.482257 2.136210 2.133298 17 O 3.862268 4.405620 1.369161 2.081764 2.087713 18 H 4.453502 5.206095 1.911611 2.331077 2.346279 16 17 18 16 N 0.000000 17 O 2.276510 0.000000 18 H 3.128912 0.955700 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): 4.4776991 2.7802574 2.7679009 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 286.5768525370 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= 4.49D-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= 0.002170 0.000519 0.010798 Rot= 0.999999 -0.000489 -0.000588 -0.000729 Ang= -0.12 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.387322293 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0094 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 6 0.004466882 0.004508080 0.001181863 2 1 0.004450842 -0.005276580 -0.004660604 3 1 -0.005821005 0.005710778 -0.002593865 4 1 -0.003699444 -0.006504487 -0.005125658 5 6 0.005567505 -0.004441542 -0.007664920 6 1 -0.003654605 0.007896476 0.003350218 7 1 -0.004475296 0.001678718 -0.002365597 8 1 0.002729868 0.007318672 0.002718127 9 6 -0.007232347 0.001056324 -0.003079492 10 1 -0.000507693 0.000875115 0.001409297 11 1 0.000125929 -0.000670321 0.001692877 12 1 0.002363216 -0.000617390 0.000854648 13 6 -0.007553371 0.011569287 -0.026032231 14 1 0.002359135 -0.004147874 0.010727661 15 1 0.003903198 -0.004967378 0.011076613 16 7 -0.010382463 -0.015497046 0.021517214 17 8 0.009683970 -0.003641423 0.005708738 18 1 0.007675678 0.005150590 -0.008714891 ------------------------------------------------------------------- Cartesian Forces: Max 0.026032231 RMS 0.007349398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017221532 RMS 0.005056496 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 15 14 17 16 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.04799345 RMS(Int)= 0.00150750 Iteration 2 RMS(Cart)= 0.00183157 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04628 0.00403 0.00914 0.00000 0.00914 2.05543 R2 2.04314 0.00742 0.01765 0.00000 0.01765 2.06079 R3 2.05971 -0.00028 -0.00031 0.00000 -0.00031 2.05940 R4 2.87710 -0.01014 -0.01931 0.00000 -0.01931 2.85779 R5 2.05915 -0.00018 0.00024 0.00000 0.00024 2.05939 R6 2.05590 0.00275 0.00487 0.00000 0.00487 2.06077 R7 2.05193 0.00218 0.00351 0.00000 0.00351 2.05544 R8 2.88557 -0.01179 -0.02779 0.00000 -0.02779 2.85779 R9 2.05867 0.00096 0.00202 0.00000 0.00202 2.06069 R10 2.06430 -0.00113 -0.00360 0.00000 -0.00360 2.06071 R11 2.05766 0.00011 0.00182 0.00000 0.00182 2.05948 R12 2.83786 0.00524 0.00844 0.00000 0.00844 2.84630 R13 2.09675 -0.00519 -0.02263 0.00000 -0.02263 2.07412 R14 2.10705 -0.00817 -0.03293 0.00000 -0.03293 2.07412 R15 2.80106 0.01280 0.07307 0.00000 0.07307 2.87413 R16 2.58734 0.01722 0.03309 0.00000 0.03309 2.62043 R17 1.80601 0.01223 0.02225 0.00000 0.02225 1.82826 A1 1.86253 0.00628 0.06122 0.00000 0.06122 1.92374 A2 1.90773 0.00782 0.02722 0.00000 0.02722 1.93495 A3 1.93627 -0.00648 -0.04127 0.00000 -0.04127 1.89501 A4 1.89169 0.00618 0.02968 0.00000 0.02968 1.92137 A5 1.89784 -0.00148 -0.00133 0.00000 -0.00133 1.89651 A6 1.96442 -0.01117 -0.07306 0.00000 -0.07306 1.89136 A7 1.89097 0.00634 0.03041 0.00000 0.03041 1.92137 A8 1.90817 0.00822 0.02675 0.00000 0.02675 1.93493 A9 1.96677 -0.01130 -0.07543 0.00000 -0.07543 1.89134 A10 1.85557 0.00686 0.06818 0.00000 0.06818 1.92375 A11 1.89675 -0.00154 -0.00025 0.00000 -0.00025 1.89650 A12 1.94155 -0.00723 -0.04651 0.00000 -0.04651 1.89504 A13 1.90265 0.00058 0.02146 0.00000 0.02146 1.92411 A14 1.91686 0.00088 -0.00018 0.00000 -0.00018 1.91668 A15 1.89752 0.00113 0.00793 0.00000 0.00793 1.90545 A16 1.91827 0.00081 -0.00158 0.00000 -0.00158 1.91669 A17 1.89686 0.00114 0.00863 0.00000 0.00863 1.90550 A18 1.93123 -0.00447 -0.03616 0.00000 -0.03616 1.89508 A19 1.80373 0.00857 0.11312 0.00000 0.11312 1.91686 A20 1.92317 -0.00921 -0.06620 0.00000 -0.06620 1.85697 A21 1.98688 0.00009 -0.00155 0.00000 -0.00155 1.98533 A22 1.91347 -0.00811 -0.05651 0.00000 -0.05651 1.85696 A23 1.98926 -0.00061 -0.00398 0.00000 -0.00398 1.98529 A24 1.84801 0.00798 0.00394 0.00000 0.00394 1.85194 A25 1.92824 0.00009 -0.01600 0.00000 -0.01600 1.91224 A26 1.90511 -0.00063 0.01088 0.00000 0.01088 1.91599 A27 1.93718 -0.00146 -0.02388 0.00000 -0.02388 1.91330 A28 1.89083 0.00069 0.02518 0.00000 0.02518 1.91601 A29 1.93225 -0.00186 -0.01897 0.00000 -0.01897 1.91327 A30 1.86850 0.00333 0.02442 0.00000 0.02442 1.89292 A31 1.90818 0.00623 0.02009 0.00000 0.02009 1.92827 D1 1.13688 -0.00324 -0.06093 0.00000 -0.06093 1.07596 D2 -3.06887 -0.00273 -0.03305 0.00000 -0.03305 -3.10192 D3 -1.01345 0.00010 -0.01086 0.00000 -0.01086 -1.02431 D4 -3.10314 -0.00023 -0.01154 0.00000 -0.01154 -3.11468 D5 -1.02571 0.00028 0.01634 0.00000 0.01634 -1.00937 D6 1.02971 0.00311 0.03853 0.00000 0.03853 1.06824 D7 -1.00698 -0.00055 -0.02012 0.00000 -0.02012 -1.02710 D8 1.07045 -0.00004 0.00776 0.00000 0.00776 1.07821 D9 3.12587 0.00279 0.02995 0.00000 0.02995 -3.12736 D10 1.02596 0.00003 0.00102 0.00000 0.00102 1.02697 D11 -1.06012 0.00032 -0.01821 0.00000 -0.01821 -1.07833 D12 -3.10403 -0.00307 -0.05190 0.00000 -0.05190 3.12725 D13 3.12196 -0.00021 -0.00742 0.00000 -0.00742 3.11454 D14 1.03588 0.00008 -0.02664 0.00000 -0.02664 1.00924 D15 -1.00803 -0.00331 -0.06033 0.00000 -0.06033 -1.06837 D16 -1.12415 0.00304 0.04808 0.00000 0.04808 -1.07607 D17 3.07296 0.00333 0.02886 0.00000 0.02886 3.10181 D18 1.02905 -0.00006 -0.00483 0.00000 -0.00483 1.02421 D19 1.06361 -0.00111 -0.02598 0.00000 -0.02598 1.03763 D20 -3.11902 -0.00096 -0.02350 0.00000 -0.02350 3.14066 D21 -1.03455 -0.00095 -0.01791 0.00000 -0.01791 -1.05246 D22 3.13245 0.00087 0.00975 0.00000 0.00975 -3.14098 D23 -1.05018 0.00103 0.01223 0.00000 0.01223 -1.03795 D24 1.03429 0.00104 0.01783 0.00000 0.01783 1.05212 D25 -1.04290 -0.00016 -0.00876 0.00000 -0.00876 -1.05166 D26 1.05765 -0.00001 -0.00627 0.00000 -0.00627 1.05138 D27 -3.14107 0.00000 -0.00068 0.00000 -0.00068 3.14144 D28 -1.10280 -0.00043 0.03243 0.00000 0.03243 -1.07038 D29 3.03235 0.00179 0.08081 0.00000 0.08081 3.11317 D30 0.97475 0.00002 0.04664 0.00000 0.04664 1.02139 D31 -3.07674 -0.00119 -0.03696 0.00000 -0.03696 -3.11370 D32 1.05841 0.00103 0.01143 0.00000 0.01143 1.06984 D33 -0.99918 -0.00074 -0.02275 0.00000 -0.02275 -1.02193 D34 1.05319 -0.00068 -0.00361 0.00000 -0.00361 1.04958 D35 -1.09484 0.00154 0.04478 0.00000 0.04478 -1.05006 D36 3.13075 -0.00023 0.01060 0.00000 0.01060 3.14135 D37 -1.01666 -0.00563 -0.08843 0.00000 -0.08843 -1.10509 D38 1.04652 0.00531 0.06078 0.00000 0.06078 1.10730 D39 -3.13199 0.00031 -0.00851 0.00000 -0.00851 -3.14050 Item Value Threshold Converged? Maximum Force 0.017222 0.000002 NO RMS Force 0.005056 0.000001 NO Maximum Displacement 0.189867 0.000006 NO RMS Displacement 0.048774 0.000004 NO Predicted change in Energy=-3.895169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238775 0.995397 1.229980 2 1 0 0.848331 1.013936 1.199735 3 1 0 -0.633260 2.012069 1.230245 4 1 0 -0.593494 0.456072 2.108010 5 6 0 -0.238263 -1.144541 -0.005418 6 1 0 -0.592893 -1.635286 0.900688 7 1 0 -0.632504 -1.653330 -0.885717 8 1 0 0.848848 -1.127274 -0.036488 9 6 0 -2.249041 0.288568 -0.017548 10 1 0 -2.602082 1.320304 -0.015392 11 1 0 -2.601777 -0.229060 -0.910176 12 1 0 -2.606946 -0.226282 0.873838 13 6 0 -0.246541 0.999891 -1.248935 14 1 0 -0.665317 2.013654 -1.209059 15 1 0 -0.664510 0.457911 -2.106978 16 7 0 -0.742926 0.281043 -0.003920 17 8 0 1.138306 0.964848 -1.187038 18 1 0 1.522876 1.409628 -1.955337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087684 0.000000 3 H 1.090523 1.786704 0.000000 4 H 1.089787 1.793052 1.786947 0.000000 5 C 2.470940 2.700390 3.412780 2.674832 0.000000 6 H 2.674758 3.030666 3.662436 2.414830 1.089781 7 H 3.412763 3.695443 4.232310 3.662445 1.090513 8 H 2.700481 2.472454 3.695501 3.030875 1.087692 9 C 2.469231 3.406120 2.671740 2.699424 2.469246 10 H 2.691048 3.670933 2.430311 3.047977 3.415142 11 H 3.415164 4.230841 3.671392 3.689452 2.691262 12 H 2.688414 3.685551 3.005441 2.458206 2.688298 13 C 2.478931 2.682336 2.705621 3.418361 2.478909 14 H 2.677255 3.015436 2.439515 3.665265 3.406658 15 H 3.406674 3.678615 3.681500 4.215587 2.676956 16 N 1.512276 2.125563 2.128765 2.124432 1.512275 17 O 2.781952 2.404824 3.174645 3.757037 2.782209 18 H 3.663501 3.250549 3.893557 4.679646 3.664365 6 7 8 9 10 6 H 0.000000 7 H 1.786935 0.000000 8 H 1.793040 1.786709 0.000000 9 C 2.699481 2.671681 3.406154 0.000000 10 H 3.689384 3.671404 4.230839 1.090469 0.000000 11 H 3.048330 2.430469 3.671094 1.090480 1.789180 12 H 2.458134 3.005149 3.685511 1.089832 1.784007 13 C 3.418332 2.705638 2.682301 2.456074 2.678220 14 H 4.215571 3.681358 3.678729 2.627509 2.378367 15 H 3.665059 2.439230 3.014961 2.627763 2.978697 16 N 2.124416 2.128746 2.125597 1.506195 2.129942 17 O 3.757173 3.175125 2.405104 3.646804 3.935683 18 H 4.680263 3.895056 3.251487 4.386247 4.559237 11 12 13 14 15 11 H 0.000000 12 H 1.784023 0.000000 13 C 2.678099 3.403112 0.000000 14 H 2.978082 3.622939 1.097578 0.000000 15 H 2.378502 3.623043 1.097578 1.796273 0.000000 16 N 2.129984 2.121887 1.520922 2.111947 2.111939 17 O 3.935770 4.437669 1.386672 2.086512 2.086485 18 H 4.559652 5.266484 1.948775 2.389554 2.390275 16 17 18 16 N 0.000000 17 O 2.325165 0.000000 18 H 3.196184 0.967475 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): 4.5733929 2.7358169 2.7259434 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 286.0250210356 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.002158 -0.000526 -0.010800 Rot= 0.999999 0.000489 0.000588 0.000728 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218405 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -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 6 -0.000000503 0.000000409 0.000000303 2 1 -0.000000307 0.000000180 0.000000137 3 1 -0.000000293 0.000000291 -0.000000299 4 1 -0.000000481 0.000000481 -0.000000036 5 6 -0.000000315 -0.000000299 0.000000406 6 1 -0.000000221 0.000000198 0.000000347 7 1 0.000000151 -0.000000199 0.000000409 8 1 -0.000000022 0.000000129 0.000000657 9 6 -0.000000242 0.000000065 -0.000000442 10 1 0.000000124 0.000000092 -0.000000661 11 1 0.000000312 -0.000000160 -0.000000386 12 1 -0.000000076 0.000000174 -0.000000290 13 6 0.000000335 -0.000000212 -0.000000357 14 1 0.000000215 -0.000000228 -0.000000260 15 1 0.000000465 -0.000000282 -0.000000085 16 7 0.000000192 -0.000000010 -0.000000166 17 8 0.000000266 0.000000134 0.000000611 18 1 0.000000399 -0.000000763 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000763 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000090 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 15 14 17 18 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00230 0.00232 0.00342 0.00598 Eigenvalues --- 0.04824 0.04932 0.05313 0.05611 0.05794 Eigenvalues --- 0.05849 0.05877 0.05886 0.06059 0.06238 Eigenvalues --- 0.07178 0.10013 0.13383 0.13642 0.14597 Eigenvalues --- 0.14708 0.15185 0.15999 0.16000 0.16002 Eigenvalues --- 0.16097 0.16285 0.16339 0.16972 0.20412 Eigenvalues --- 0.22786 0.29102 0.30691 0.30981 0.33329 Eigenvalues --- 0.34076 0.34475 0.34641 0.34662 0.34693 Eigenvalues --- 0.34809 0.34884 0.35079 0.35193 0.36039 Eigenvalues --- 0.42139 0.49345 0.60661 RFO step: Lambda=-1.38347231D-08 EMin= 1.00935198D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00301565 RMS(Int)= 0.00003501 Iteration 2 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05543 0.00000 0.00000 -0.00007 -0.00007 2.05535 R2 2.06079 0.00000 0.00000 -0.00009 -0.00009 2.06070 R3 2.05940 0.00000 0.00000 0.00007 0.00007 2.05947 R4 2.85779 0.00000 0.00000 -0.00008 -0.00008 2.85771 R5 2.05939 0.00000 0.00000 0.00007 0.00007 2.05946 R6 2.06077 0.00000 0.00000 0.00003 0.00003 2.06080 R7 2.05544 0.00000 0.00000 -0.00005 -0.00005 2.05539 R8 2.85779 0.00000 0.00000 -0.00021 -0.00021 2.85757 R9 2.06069 0.00000 0.00000 -0.00002 -0.00002 2.06067 R10 2.06071 0.00000 0.00000 0.00004 0.00004 2.06074 R11 2.05948 0.00000 0.00000 -0.00004 -0.00004 2.05944 R12 2.84630 0.00000 0.00000 0.00018 0.00018 2.84648 R13 2.07412 0.00000 0.00000 -0.00004 -0.00004 2.07408 R14 2.07412 0.00000 0.00000 -0.00011 -0.00011 2.07401 R15 2.87413 0.00000 0.00000 -0.00001 -0.00001 2.87412 R16 2.62043 0.00000 0.00000 0.00012 0.00012 2.62055 R17 1.82826 0.00000 0.00000 0.00008 0.00008 1.82835 A1 1.92374 0.00000 0.00000 -0.00016 -0.00016 1.92358 A2 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A3 1.89501 0.00000 0.00000 0.00051 0.00051 1.89551 A4 1.92137 0.00000 0.00000 -0.00006 -0.00006 1.92131 A5 1.89651 0.00000 0.00000 -0.00017 -0.00017 1.89634 A6 1.89136 0.00000 0.00000 -0.00011 -0.00011 1.89124 A7 1.92137 0.00000 0.00000 -0.00022 -0.00022 1.92115 A8 1.93493 0.00000 0.00000 -0.00002 -0.00002 1.93491 A9 1.89134 0.00000 0.00000 0.00003 0.00003 1.89137 A10 1.92375 0.00000 0.00000 -0.00004 -0.00004 1.92371 A11 1.89650 0.00000 0.00000 -0.00012 -0.00012 1.89637 A12 1.89504 0.00000 0.00000 0.00038 0.00038 1.89543 A13 1.92411 0.00000 0.00000 -0.00028 -0.00028 1.92382 A14 1.91668 0.00000 0.00000 -0.00027 -0.00027 1.91641 A15 1.90545 0.00000 0.00000 0.00020 0.00020 1.90566 A16 1.91669 0.00000 0.00000 -0.00026 -0.00026 1.91644 A17 1.90550 0.00000 0.00000 0.00017 0.00017 1.90567 A18 1.89508 0.00000 0.00000 0.00045 0.00045 1.89553 A19 1.91686 0.00000 0.00000 0.00039 0.00039 1.91725 A20 1.85697 0.00000 0.00000 -0.00011 -0.00011 1.85686 A21 1.98533 0.00000 0.00000 -0.00055 -0.00055 1.98478 A22 1.85696 0.00000 0.00000 0.00034 0.00034 1.85730 A23 1.98529 0.00000 0.00000 -0.00005 -0.00005 1.98523 A24 1.85194 0.00000 0.00000 0.00001 0.00001 1.85195 A25 1.91224 0.00000 0.00000 -0.00011 -0.00011 1.91213 A26 1.91599 0.00000 0.00000 0.00014 0.00014 1.91613 A27 1.91330 0.00000 0.00000 -0.00031 -0.00031 1.91298 A28 1.91601 0.00000 0.00000 0.00023 0.00023 1.91624 A29 1.91327 0.00000 0.00000 0.00019 0.00019 1.91346 A30 1.89292 0.00000 0.00000 -0.00014 -0.00014 1.89278 A31 1.92827 0.00000 0.00000 0.00020 0.00020 1.92847 D1 1.07596 0.00000 0.00000 -0.00027 -0.00027 1.07569 D2 -3.10192 0.00000 0.00000 0.00004 0.00004 -3.10187 D3 -1.02431 0.00000 0.00000 -0.00023 -0.00023 -1.02455 D4 -3.11468 0.00000 0.00000 -0.00026 -0.00026 -3.11494 D5 -1.00937 0.00000 0.00000 0.00005 0.00005 -1.00932 D6 1.06824 0.00000 0.00000 -0.00023 -0.00023 1.06801 D7 -1.02710 0.00000 0.00000 -0.00050 -0.00050 -1.02759 D8 1.07821 0.00000 0.00000 -0.00019 -0.00019 1.07803 D9 -3.12736 0.00000 0.00000 -0.00046 -0.00046 -3.12783 D10 1.02697 0.00000 0.00000 -0.00016 -0.00016 1.02681 D11 -1.07833 0.00000 0.00000 -0.00041 -0.00041 -1.07874 D12 3.12725 0.00000 0.00000 -0.00050 -0.00050 3.12676 D13 3.11454 0.00000 0.00000 -0.00048 -0.00048 3.11406 D14 1.00924 0.00000 0.00000 -0.00073 -0.00073 1.00850 D15 -1.06837 0.00000 0.00000 -0.00082 -0.00082 -1.06918 D16 -1.07607 0.00000 0.00000 -0.00038 -0.00038 -1.07645 D17 3.10181 0.00000 0.00000 -0.00063 -0.00063 3.10118 D18 1.02421 0.00000 0.00000 -0.00071 -0.00071 1.02350 D19 1.03763 0.00000 0.00000 0.00018 0.00018 1.03781 D20 3.14066 0.00000 0.00000 0.00029 0.00029 3.14095 D21 -1.05246 0.00000 0.00000 0.00057 0.00057 -1.05189 D22 -3.14098 0.00000 0.00000 0.00007 0.00007 -3.14091 D23 -1.03795 0.00000 0.00000 0.00017 0.00017 -1.03778 D24 1.05212 0.00000 0.00000 0.00045 0.00045 1.05257 D25 -1.05166 0.00000 0.00000 0.00013 0.00013 -1.05153 D26 1.05138 0.00000 0.00000 0.00023 0.00023 1.05161 D27 3.14144 0.00000 0.00000 0.00051 0.00051 -3.14123 D28 -1.07038 0.00000 0.00000 -0.00096 -0.00096 -1.07134 D29 3.11317 0.00000 0.00000 -0.00075 -0.00075 3.11242 D30 1.02139 0.00000 0.00000 -0.00106 -0.00106 1.02033 D31 -3.11370 0.00000 0.00000 -0.00153 -0.00153 -3.11523 D32 1.06984 0.00000 0.00000 -0.00131 -0.00131 1.06853 D33 -1.02193 0.00000 0.00000 -0.00162 -0.00162 -1.02356 D34 1.04958 0.00000 0.00000 -0.00165 -0.00165 1.04793 D35 -1.05006 0.00000 0.00000 -0.00144 -0.00144 -1.05150 D36 3.14135 0.00000 0.00000 -0.00175 -0.00175 3.13960 D37 -1.10509 0.00000 0.00000 -0.02130 -0.02130 -1.12639 D38 1.10730 0.00000 0.00000 -0.02128 -0.02128 1.08602 D39 -3.14050 0.00000 0.00000 -0.02088 -0.02088 3.12180 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.020966 0.000006 NO RMS Displacement 0.003015 0.000004 NO Predicted change in Energy=-6.917177D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239230 0.995276 1.230769 2 1 0 0.847844 1.014474 1.201180 3 1 0 -0.634136 2.011734 1.231394 4 1 0 -0.594160 0.455366 2.108400 5 6 0 -0.237436 -1.143700 -0.005849 6 1 0 -0.591677 -1.635171 0.900062 7 1 0 -0.631781 -1.652271 -0.886249 8 1 0 0.849636 -1.126169 -0.037231 9 6 0 -2.249149 0.288427 -0.017644 10 1 0 -2.602788 1.319946 -0.015219 11 1 0 -2.601612 -0.228883 -0.910587 12 1 0 -2.607579 -0.226843 0.873262 13 6 0 -0.246665 1.001696 -1.247829 14 1 0 -0.666853 2.014836 -1.207542 15 1 0 -0.662665 0.459589 -2.106672 16 7 0 -0.742938 0.281465 -0.003575 17 8 0 1.138248 0.969243 -1.184571 18 1 0 1.522972 1.398533 -1.961610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087646 0.000000 3 H 1.090477 1.786535 0.000000 4 H 1.089823 1.793050 1.786902 0.000000 5 C 2.470717 2.700457 3.412464 2.674755 0.000000 6 H 2.674479 3.030431 3.662172 2.414629 1.089819 7 H 3.412530 3.695697 4.231944 3.662168 1.090530 8 H 2.700737 2.473058 3.695596 3.031425 1.087666 9 C 2.469402 3.406471 2.671732 2.699430 2.469436 10 H 2.691525 3.671485 2.430680 3.048252 3.415337 11 H 3.415380 4.231341 3.671432 3.689491 2.691611 12 H 2.688952 3.686238 3.005655 2.458624 2.689060 13 C 2.478618 2.682492 2.704970 3.418115 2.478977 14 H 2.677261 3.016119 2.439158 3.665065 3.406584 15 H 3.406578 3.678508 3.681393 4.215631 2.676717 16 N 1.512235 2.125870 2.128572 2.124339 1.512162 17 O 2.780646 2.403787 3.172542 3.756191 2.783239 18 H 3.668686 3.256769 3.901847 4.683674 3.658824 6 7 8 9 10 6 H 0.000000 7 H 1.786843 0.000000 8 H 1.793038 1.786676 0.000000 9 C 2.699931 2.671453 3.406455 0.000000 10 H 3.689854 3.671189 4.231217 1.090458 0.000000 11 H 3.048924 2.430403 3.671374 1.090498 1.789010 12 H 2.459262 3.005246 3.686478 1.089811 1.783809 13 C 3.418412 2.706029 2.682394 2.456023 2.678045 14 H 4.215472 3.681322 3.679033 2.626787 2.377467 15 H 3.665175 2.439331 3.014012 2.628739 2.979676 16 N 2.124367 2.128569 2.125761 1.506293 2.130168 17 O 3.757833 3.177158 2.406333 3.646874 3.935191 18 H 4.675925 3.886742 3.245110 4.386370 4.562511 11 12 13 14 15 11 H 0.000000 12 H 1.783860 0.000000 13 C 2.678401 3.403270 0.000000 14 H 2.977541 3.622332 1.097558 0.000000 15 H 2.379943 3.624070 1.097518 1.796454 0.000000 16 N 2.130210 2.122288 1.520917 2.111847 2.112153 17 O 3.936639 4.438076 1.386737 2.086189 2.086457 18 H 4.556899 5.266859 1.948994 2.396619 2.383205 16 17 18 16 N 0.000000 17 O 2.325221 0.000000 18 H 3.196262 0.967519 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): 4.5733493 2.7359150 2.7258247 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 286.0235039877 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000292 0.001890 0.000785 Rot= 1.000000 -0.000265 0.000130 -0.000256 Ang= -0.04 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218578 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -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 6 -0.000093028 0.000022809 0.000087971 2 1 0.000024177 -0.000027233 -0.000033161 3 1 -0.000004781 0.000034026 0.000010393 4 1 0.000012670 0.000011916 -0.000013071 5 6 -0.000091793 -0.000093583 -0.000010634 6 1 0.000011439 0.000014038 -0.000015821 7 1 0.000006836 -0.000007744 0.000004401 8 1 0.000009892 0.000050016 0.000006946 9 6 -0.000027395 -0.000005682 -0.000014549 10 1 0.000038015 0.000021988 0.000001610 11 1 0.000040946 -0.000004915 -0.000005334 12 1 0.000051007 -0.000019493 0.000031187 13 6 0.000119726 -0.000010631 -0.000036839 14 1 -0.000052332 0.000008201 -0.000002616 15 1 -0.000036867 0.000019125 -0.000001161 16 7 0.000017234 0.000004795 -0.000039702 17 8 0.000015457 0.000017245 0.000006136 18 1 -0.000041203 -0.000034878 0.000024243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119726 RMS 0.000037682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102843 RMS 0.000026793 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 DE= -1.73D-07 DEPred=-6.92D-09 R= 2.50D+01 Trust test= 2.50D+01 RLast= 3.70D-02 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- -0.00111 0.00005 0.00230 0.00231 0.00366 Eigenvalues --- 0.04322 0.04865 0.05143 0.05280 0.05748 Eigenvalues --- 0.05797 0.05844 0.05874 0.05904 0.06024 Eigenvalues --- 0.06557 0.09928 0.12196 0.13384 0.13923 Eigenvalues --- 0.14481 0.14845 0.15896 0.16000 0.16000 Eigenvalues --- 0.16006 0.16069 0.16334 0.16783 0.17169 Eigenvalues --- 0.22909 0.28460 0.29160 0.30061 0.33355 Eigenvalues --- 0.33745 0.34263 0.34594 0.34648 0.34683 Eigenvalues --- 0.34754 0.34809 0.34963 0.34984 0.35639 Eigenvalues --- 0.38183 0.48036 0.50706 Eigenvalue 2 is 4.78D-05 Eigenvector: D37 D38 D39 D36 D34 1 0.39185 0.36640 0.35825 0.25451 0.25092 D33 D31 D35 D32 D30 1 0.24764 0.24404 0.24165 0.23477 0.21622 Use linear search instead of GDIIS. RFO step: Lambda=-1.11350979D-03 EMin=-1.11276772D-03 I= 1 Eig= -1.11D-03 Dot1= -9.45D-06 I= 1 Stepn= -3.30D-01 RXN= 3.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.45D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.30D-01 in eigenvector direction(s). Step.Grad= 1.28D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04778047 RMS(Int)= 0.00186660 Iteration 2 RMS(Cart)= 0.00209470 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 0.00002 0.00000 -0.00038 -0.00038 2.05498 R2 2.06070 0.00003 0.00000 0.00060 0.00060 2.06130 R3 2.05947 -0.00002 0.00000 -0.00130 -0.00130 2.05817 R4 2.85771 0.00004 0.00000 0.00500 0.00500 2.86271 R5 2.05946 -0.00002 0.00000 -0.00156 -0.00156 2.05790 R6 2.06080 0.00000 0.00000 0.00136 0.00136 2.06216 R7 2.05539 0.00001 0.00000 0.00127 0.00127 2.05666 R8 2.85757 0.00001 0.00000 0.00216 0.00216 2.85973 R9 2.06067 0.00001 0.00000 -0.00027 -0.00027 2.06040 R10 2.06074 -0.00001 0.00000 0.00069 0.00069 2.06144 R11 2.05944 0.00002 0.00000 0.00001 0.00001 2.05945 R12 2.84648 -0.00010 0.00000 0.00315 0.00315 2.84963 R13 2.07408 0.00003 0.00000 0.00139 0.00139 2.07548 R14 2.07401 0.00001 0.00000 0.00086 0.00086 2.07487 R15 2.87412 0.00001 0.00000 -0.00355 -0.00355 2.87056 R16 2.62055 -0.00002 0.00000 0.00223 0.00223 2.62278 R17 1.82835 -0.00005 0.00000 0.00211 0.00211 1.83045 A1 1.92358 0.00002 0.00000 0.00002 0.00002 1.92360 A2 1.93495 0.00002 0.00000 0.00420 0.00419 1.93914 A3 1.89551 -0.00007 0.00000 -0.00509 -0.00510 1.89041 A4 1.92131 -0.00001 0.00000 0.00332 0.00332 1.92463 A5 1.89634 0.00003 0.00000 -0.00047 -0.00048 1.89586 A6 1.89124 0.00002 0.00000 -0.00222 -0.00223 1.88902 A7 1.92115 0.00000 0.00000 0.00299 0.00299 1.92414 A8 1.93491 0.00002 0.00000 0.00380 0.00380 1.93871 A9 1.89137 0.00001 0.00000 0.00142 0.00141 1.89278 A10 1.92371 0.00002 0.00000 0.00119 0.00117 1.92488 A11 1.89637 0.00003 0.00000 0.00035 0.00034 1.89671 A12 1.89543 -0.00008 0.00000 -0.01000 -0.01001 1.88542 A13 1.92382 0.00004 0.00000 0.00331 0.00329 1.92712 A14 1.91641 0.00005 0.00000 0.00528 0.00527 1.92168 A15 1.90566 -0.00004 0.00000 -0.00401 -0.00402 1.90164 A16 1.91644 0.00005 0.00000 0.00490 0.00489 1.92133 A17 1.90567 -0.00004 0.00000 -0.00454 -0.00455 1.90112 A18 1.89553 -0.00007 0.00000 -0.00518 -0.00519 1.89034 A19 1.91725 -0.00002 0.00000 -0.01014 -0.01014 1.90711 A20 1.85686 -0.00001 0.00000 0.00240 0.00237 1.85923 A21 1.98478 0.00003 0.00000 0.00811 0.00809 1.99287 A22 1.85730 -0.00001 0.00000 -0.00134 -0.00134 1.85596 A23 1.98523 0.00002 0.00000 -0.00035 -0.00035 1.98489 A24 1.85195 -0.00002 0.00000 0.00150 0.00148 1.85344 A25 1.91213 0.00002 0.00000 0.00505 0.00506 1.91719 A26 1.91613 -0.00002 0.00000 -0.00130 -0.00130 1.91483 A27 1.91298 0.00000 0.00000 0.00224 0.00224 1.91523 A28 1.91624 -0.00001 0.00000 -0.00098 -0.00099 1.91525 A29 1.91346 -0.00001 0.00000 -0.00405 -0.00406 1.90940 A30 1.89278 0.00002 0.00000 -0.00103 -0.00104 1.89174 A31 1.92847 -0.00004 0.00000 -0.00839 -0.00839 1.92008 D1 1.07569 0.00000 0.00000 -0.02772 -0.02771 1.04798 D2 -3.10187 -0.00001 0.00000 -0.02657 -0.02657 -3.12844 D3 -1.02455 0.00000 0.00000 -0.02726 -0.02727 -1.05181 D4 -3.11494 0.00000 0.00000 -0.03093 -0.03093 3.13732 D5 -1.00932 -0.00002 0.00000 -0.02979 -0.02978 -1.03910 D6 1.06801 -0.00001 0.00000 -0.03048 -0.03048 1.03753 D7 -1.02759 0.00002 0.00000 -0.02850 -0.02850 -1.05609 D8 1.07803 0.00000 0.00000 -0.02736 -0.02736 1.05067 D9 -3.12783 0.00001 0.00000 -0.02805 -0.02805 3.12730 D10 1.02681 -0.00002 0.00000 0.00255 0.00255 1.02936 D11 -1.07874 0.00000 0.00000 0.00159 0.00160 -1.07715 D12 3.12676 -0.00001 0.00000 0.00593 0.00592 3.13268 D13 3.11406 0.00000 0.00000 0.00716 0.00716 3.12122 D14 1.00850 0.00002 0.00000 0.00621 0.00621 1.01471 D15 -1.06918 0.00001 0.00000 0.01054 0.01053 -1.05865 D16 -1.07645 -0.00001 0.00000 0.00297 0.00298 -1.07347 D17 3.10118 0.00001 0.00000 0.00201 0.00202 3.10320 D18 1.02350 0.00001 0.00000 0.00635 0.00635 1.02984 D19 1.03781 0.00000 0.00000 -0.01189 -0.01189 1.02593 D20 3.14095 0.00000 0.00000 -0.00709 -0.00709 3.13386 D21 -1.05189 -0.00001 0.00000 -0.01321 -0.01322 -1.06511 D22 -3.14091 0.00000 0.00000 -0.01306 -0.01306 3.12921 D23 -1.03778 0.00001 0.00000 -0.00826 -0.00826 -1.04604 D24 1.05257 0.00000 0.00000 -0.01439 -0.01439 1.03818 D25 -1.05153 0.00000 0.00000 -0.01286 -0.01285 -1.06438 D26 1.05161 0.00000 0.00000 -0.00806 -0.00805 1.04355 D27 -3.14123 0.00000 0.00000 -0.01418 -0.01418 3.12777 D28 -1.07134 0.00000 0.00000 0.05739 0.05739 -1.01395 D29 3.11242 -0.00003 0.00000 0.05231 0.05231 -3.11846 D30 1.02033 -0.00002 0.00000 0.05651 0.05650 1.07684 D31 -3.11523 0.00003 0.00000 0.06853 0.06853 -3.04670 D32 1.06853 0.00000 0.00000 0.06344 0.06344 1.13197 D33 -1.02356 0.00001 0.00000 0.06764 0.06764 -0.95592 D34 1.04793 0.00002 0.00000 0.06885 0.06885 1.11678 D35 -1.05150 -0.00001 0.00000 0.06376 0.06377 -0.98773 D36 3.13960 0.00000 0.00000 0.06796 0.06797 -3.07562 D37 -1.12639 -0.00002 0.00000 -0.13977 -0.13975 -1.26614 D38 1.08602 0.00000 0.00000 -0.14718 -0.14718 0.93884 D39 3.12180 -0.00001 0.00000 -0.14805 -0.14806 2.97374 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.279671 0.000006 NO RMS Displacement 0.047819 0.000004 NO Predicted change in Energy=-6.990945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257844 1.004733 1.250144 2 1 0 0.829519 1.012733 1.239252 3 1 0 -0.642402 2.025420 1.238225 4 1 0 -0.637396 0.468575 2.118874 5 6 0 -0.217423 -1.128664 -0.010235 6 1 0 -0.572998 -1.636335 0.885165 7 1 0 -0.593320 -1.630565 -0.903331 8 1 0 0.869904 -1.086388 -0.030550 9 6 0 -2.248765 0.278014 -0.021827 10 1 0 -2.612238 1.305790 -0.003033 11 1 0 -2.582527 -0.227109 -0.929263 12 1 0 -2.601772 -0.260298 0.857549 13 6 0 -0.246702 1.023944 -1.230957 14 1 0 -0.632042 2.050013 -1.160611 15 1 0 -0.706818 0.522368 -2.092504 16 7 0 -0.741088 0.291073 0.004339 17 8 0 1.138057 0.933707 -1.206276 18 1 0 1.505887 1.250538 -2.044472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087447 0.000000 3 H 1.090793 1.786641 0.000000 4 H 1.089136 1.794905 1.788668 0.000000 5 C 2.478220 2.691262 3.418700 2.694561 0.000000 6 H 2.684729 3.018277 3.679391 2.440663 1.088992 7 H 3.419765 3.688110 4.237322 3.679953 1.091248 8 H 2.699033 2.453638 3.685134 3.051211 1.088337 9 C 2.471801 3.406754 2.687297 2.686155 2.470876 10 H 2.684075 3.670810 2.436975 3.017188 3.414932 11 H 3.416344 4.228679 3.679128 3.682208 2.692793 12 H 2.692291 3.679682 3.034560 2.445602 2.681833 13 C 2.481200 2.694496 2.693769 3.417959 2.474822 14 H 2.654124 2.995239 2.398985 3.640879 3.405769 15 H 3.406985 3.701539 3.654733 4.212294 2.702084 16 N 1.514881 2.124291 2.130768 2.124504 1.513305 17 O 2.826231 2.466181 3.215192 3.798053 2.742483 18 H 3.745085 3.361082 3.998961 4.747482 3.573306 6 7 8 9 10 6 H 0.000000 7 H 1.788620 0.000000 8 H 1.795255 1.788546 0.000000 9 C 2.701030 2.675858 3.404081 0.000000 10 H 3.688292 3.675425 4.224759 1.090317 0.000000 11 H 3.052257 2.434606 3.669513 1.090865 1.791247 12 H 2.451564 3.002034 3.677455 1.089814 1.786993 13 C 3.414897 2.697017 2.672319 2.454926 2.680111 14 H 4.216378 3.689762 3.656487 2.655297 2.411437 15 H 3.680274 2.462140 3.053818 2.593263 2.934325 16 N 2.125796 2.130350 2.119885 1.507961 2.128593 17 O 3.729202 3.108848 2.352663 3.647385 3.956129 18 H 4.608532 3.742944 3.149854 4.374279 4.596682 11 12 13 14 15 11 H 0.000000 12 H 1.787224 0.000000 13 C 2.666877 3.399630 0.000000 14 H 3.007191 3.645592 1.098295 0.000000 15 H 2.330907 3.592524 1.097975 1.791010 0.000000 16 N 2.128620 2.119934 1.519037 2.112551 2.109839 17 O 3.907298 4.435239 1.387916 2.093198 2.087622 18 H 4.488014 5.251401 1.945436 2.447675 2.329937 16 17 18 16 N 0.000000 17 O 2.325888 0.000000 18 H 3.188589 0.968635 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): 4.5660957 2.7339351 2.7271534 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 285.9499276622 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= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000674 0.000062 0.002078 Rot= 1.000000 0.000845 -0.000276 0.000151 Ang= 0.10 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392971376 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -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 6 -0.000012996 -0.000930265 -0.002357485 2 1 0.000539063 0.000141689 0.000426972 3 1 -0.000141363 -0.000372078 0.000174171 4 1 0.000391159 -0.000069114 0.000577545 5 6 0.001003339 0.001200214 0.000068572 6 1 -0.000281867 -0.000150722 0.000406994 7 1 0.000104346 0.000220114 0.000486968 8 1 -0.000793546 -0.001189278 0.000094522 9 6 0.001677428 0.000131970 0.000029760 10 1 -0.000562494 -0.000063656 -0.000019588 11 1 -0.000447432 0.000079028 0.000614149 12 1 -0.000625498 0.000305446 -0.000179071 13 6 -0.000387164 -0.001037003 -0.001467305 14 1 0.000979018 -0.000022906 0.000652671 15 1 0.000786906 -0.000164248 0.000126907 16 7 -0.001540137 -0.000457674 0.000271226 17 8 -0.000968728 0.002771227 -0.001114567 18 1 0.000279965 -0.000392744 0.001207556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771227 RMS 0.000822716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001861596 RMS 0.000618256 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 20 19 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98155. Iteration 1 RMS(Cart)= 0.04698788 RMS(Int)= 0.00181553 Iteration 2 RMS(Cart)= 0.00201866 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05498 0.00054 0.00037 0.00000 0.00037 2.05535 R2 2.06130 -0.00030 -0.00059 0.00000 -0.00059 2.06071 R3 2.05817 0.00036 0.00127 0.00000 0.00127 2.05944 R4 2.86271 -0.00130 -0.00491 0.00000 -0.00491 2.85780 R5 2.05790 0.00050 0.00153 0.00000 0.00153 2.05943 R6 2.06216 -0.00054 -0.00133 0.00000 -0.00133 2.06083 R7 2.05666 -0.00084 -0.00124 0.00000 -0.00124 2.05541 R8 2.85973 -0.00007 -0.00212 0.00000 -0.00212 2.85761 R9 2.06040 0.00013 0.00026 0.00000 0.00026 2.06066 R10 2.06144 -0.00041 -0.00068 0.00000 -0.00068 2.06076 R11 2.05945 -0.00009 -0.00001 0.00000 -0.00001 2.05944 R12 2.84963 -0.00005 -0.00309 0.00000 -0.00309 2.84654 R13 2.07548 -0.00032 -0.00137 0.00000 -0.00137 2.07411 R14 2.07487 -0.00035 -0.00085 0.00000 -0.00085 2.07402 R15 2.87056 0.00127 0.00349 0.00000 0.00349 2.87405 R16 2.62278 -0.00084 -0.00219 0.00000 -0.00219 2.62059 R17 1.83045 -0.00107 -0.00207 0.00000 -0.00207 1.82838 A1 1.92360 -0.00012 -0.00002 0.00000 -0.00002 1.92358 A2 1.93914 -0.00060 -0.00412 0.00000 -0.00412 1.93503 A3 1.89041 0.00056 0.00501 0.00000 0.00501 1.89542 A4 1.92463 -0.00024 -0.00326 0.00000 -0.00326 1.92137 A5 1.89586 -0.00013 0.00047 0.00000 0.00047 1.89633 A6 1.88902 0.00058 0.00218 0.00000 0.00218 1.89120 A7 1.92414 0.00002 -0.00293 0.00000 -0.00293 1.92121 A8 1.93871 -0.00054 -0.00373 0.00000 -0.00373 1.93498 A9 1.89278 -0.00050 -0.00139 0.00000 -0.00139 1.89140 A10 1.92488 -0.00054 -0.00115 0.00000 -0.00115 1.92373 A11 1.89671 -0.00026 -0.00034 0.00000 -0.00034 1.89638 A12 1.88542 0.00186 0.00983 0.00000 0.00983 1.89524 A13 1.92712 -0.00054 -0.00323 0.00000 -0.00323 1.92389 A14 1.92168 -0.00068 -0.00517 0.00000 -0.00517 1.91651 A15 1.90164 0.00054 0.00394 0.00000 0.00394 1.90558 A16 1.92133 -0.00068 -0.00480 0.00000 -0.00480 1.91653 A17 1.90112 0.00065 0.00447 0.00000 0.00447 1.90559 A18 1.89034 0.00076 0.00510 0.00000 0.00510 1.89543 A19 1.90711 0.00059 0.00995 0.00000 0.00995 1.91706 A20 1.85923 -0.00055 -0.00233 0.00000 -0.00233 1.85690 A21 1.99287 -0.00140 -0.00794 0.00000 -0.00794 1.98493 A22 1.85596 0.00031 0.00131 0.00000 0.00131 1.85728 A23 1.98489 0.00016 0.00034 0.00000 0.00034 1.98523 A24 1.85344 0.00097 -0.00145 0.00000 -0.00145 1.85198 A25 1.91719 -0.00054 -0.00496 0.00000 -0.00496 1.91223 A26 1.91483 0.00058 0.00128 0.00000 0.00128 1.91611 A27 1.91523 -0.00073 -0.00220 0.00000 -0.00220 1.91302 A28 1.91525 -0.00036 0.00097 0.00000 0.00097 1.91622 A29 1.90940 0.00117 0.00398 0.00000 0.00398 1.91339 A30 1.89174 -0.00011 0.00102 0.00000 0.00102 1.89276 A31 1.92008 0.00135 0.00824 0.00000 0.00824 1.92832 D1 1.04798 0.00043 0.02720 0.00000 0.02720 1.07518 D2 -3.12844 0.00001 0.02608 0.00000 0.02608 -3.10236 D3 -1.05181 -0.00022 0.02676 0.00000 0.02676 -1.02505 D4 3.13732 0.00053 0.03036 0.00000 0.03036 -3.11551 D5 -1.03910 0.00011 0.02923 0.00000 0.02923 -1.00987 D6 1.03753 -0.00012 0.02992 0.00000 0.02992 1.06745 D7 -1.05609 0.00049 0.02798 0.00000 0.02798 -1.02812 D8 1.05067 0.00007 0.02685 0.00000 0.02685 1.07752 D9 3.12730 -0.00015 0.02754 0.00000 0.02754 -3.12835 D10 1.02936 0.00042 -0.00250 0.00000 -0.00250 1.02686 D11 -1.07715 0.00027 -0.00157 0.00000 -0.00157 -1.07871 D12 3.13268 -0.00009 -0.00581 0.00000 -0.00581 3.12687 D13 3.12122 0.00000 -0.00703 0.00000 -0.00703 3.11419 D14 1.01471 -0.00015 -0.00609 0.00000 -0.00609 1.00862 D15 -1.05865 -0.00051 -0.01034 0.00000 -0.01034 -1.06899 D16 -1.07347 0.00028 -0.00292 0.00000 -0.00292 -1.07639 D17 3.10320 0.00013 -0.00198 0.00000 -0.00198 3.10122 D18 1.02984 -0.00023 -0.00623 0.00000 -0.00623 1.02362 D19 1.02593 0.00002 0.01167 0.00000 0.01167 1.03759 D20 3.13386 -0.00051 0.00696 0.00000 0.00696 3.14082 D21 -1.06511 0.00063 0.01297 0.00000 0.01297 -1.05213 D22 3.12921 0.00008 0.01282 0.00000 0.01282 -3.14115 D23 -1.04604 -0.00045 0.00811 0.00000 0.00811 -1.03793 D24 1.03818 0.00070 0.01412 0.00000 0.01412 1.05230 D25 -1.06438 0.00009 0.01262 0.00000 0.01262 -1.05177 D26 1.04355 -0.00044 0.00790 0.00000 0.00790 1.05146 D27 3.12777 0.00070 0.01392 0.00000 0.01392 -3.14149 D28 -1.01395 -0.00005 -0.05633 0.00000 -0.05633 -1.07028 D29 -3.11846 0.00035 -0.05134 0.00000 -0.05134 3.11338 D30 1.07684 0.00016 -0.05546 0.00000 -0.05546 1.02137 D31 -3.04670 -0.00061 -0.06726 0.00000 -0.06726 -3.11397 D32 1.13197 -0.00021 -0.06227 0.00000 -0.06227 1.06970 D33 -0.95592 -0.00040 -0.06639 0.00000 -0.06639 -1.02231 D34 1.11678 -0.00146 -0.06758 0.00000 -0.06758 1.04920 D35 -0.98773 -0.00107 -0.06259 0.00000 -0.06259 -1.05032 D36 -3.07562 -0.00125 -0.06671 0.00000 -0.06671 3.14086 D37 -1.26614 -0.00013 0.13717 0.00000 0.13717 -1.12897 D38 0.93884 -0.00039 0.14447 0.00000 0.14447 1.08330 D39 2.97374 0.00069 0.14533 0.00000 0.14533 3.11907 Item Value Threshold Converged? Maximum Force 0.001862 0.000002 NO RMS Force 0.000618 0.000001 NO Maximum Displacement 0.274590 0.000006 NO RMS Displacement 0.046938 0.000004 NO Predicted change in Energy=-3.422808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239579 0.995452 1.231132 2 1 0 0.847504 1.014448 1.201885 3 1 0 -0.634302 2.011989 1.231522 4 1 0 -0.594961 0.455611 2.108607 5 6 0 -0.237072 -1.143426 -0.005929 6 1 0 -0.591337 -1.635199 0.899791 7 1 0 -0.631078 -1.651879 -0.886566 8 1 0 0.850010 -1.125435 -0.037114 9 6 0 -2.249154 0.288228 -0.017710 10 1 0 -2.602976 1.319681 -0.014981 11 1 0 -2.601272 -0.228862 -0.910925 12 1 0 -2.607486 -0.227471 0.872986 13 6 0 -0.246679 1.002109 -1.247514 14 1 0 -0.666233 2.015504 -1.206668 15 1 0 -0.663504 0.460733 -2.106429 16 7 0 -0.742913 0.281641 -0.003424 17 8 0 1.138262 0.968580 -1.184951 18 1 0 1.522801 1.395845 -1.963222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087642 0.000000 3 H 1.090483 1.786537 0.000000 4 H 1.089810 1.793084 1.786935 0.000000 5 C 2.470856 2.700286 3.412583 2.675120 0.000000 6 H 2.674668 3.030207 3.662495 2.415106 1.089804 7 H 3.412664 3.695555 4.232048 3.662496 1.090543 8 H 2.700706 2.472695 3.695409 3.031792 1.087679 9 C 2.469446 3.406479 2.672018 2.699184 2.469463 10 H 2.691388 3.671477 2.430789 3.047682 3.415330 11 H 3.415399 4.231293 3.671575 3.689357 2.691633 12 H 2.689013 3.686122 3.006190 2.458376 2.688927 13 C 2.478666 2.682712 2.704761 3.418115 2.478900 14 H 2.676828 3.015732 2.438402 3.664614 3.406581 15 H 3.406604 3.678952 3.680919 4.215596 2.677176 16 N 1.512283 2.125842 2.128612 2.124342 1.512183 17 O 2.781479 2.404917 3.173331 3.756956 2.782482 18 H 3.670177 3.258741 3.903731 4.684949 3.657328 6 7 8 9 10 6 H 0.000000 7 H 1.786876 0.000000 8 H 1.793079 1.786711 0.000000 9 C 2.699952 2.671534 3.406412 0.000000 10 H 3.689826 3.671268 4.231099 1.090455 0.000000 11 H 3.048986 2.430481 3.671341 1.090505 1.789051 12 H 2.459121 3.005187 3.686313 1.089811 1.783868 13 C 3.418348 2.705863 2.682208 2.456003 2.678083 14 H 4.215496 3.681494 3.678634 2.627307 2.378079 15 H 3.665446 2.439723 3.014751 2.628077 2.978841 16 N 2.124394 2.128602 2.125653 1.506323 2.130140 17 O 3.757302 3.175909 2.405310 3.646905 3.935602 18 H 4.674789 3.884199 3.243361 4.386283 4.563275 11 12 13 14 15 11 H 0.000000 12 H 1.783922 0.000000 13 C 2.678188 3.403204 0.000000 14 H 2.978090 3.622756 1.097572 0.000000 15 H 2.379016 3.623480 1.097527 1.796354 0.000000 16 N 2.130181 2.122245 1.520882 2.111861 2.112110 17 O 3.936125 4.438048 1.386759 2.086318 2.086479 18 H 4.555764 5.266736 1.948929 2.397545 2.382199 16 17 18 16 N 0.000000 17 O 2.325233 0.000000 18 H 3.196204 0.967539 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): 4.5732123 2.7358564 2.7258572 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 286.0218561720 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 -0.000003 0.000050 Rot= 1.000000 0.000015 -0.000004 0.000003 Ang= 0.00 deg. B after Tr= -0.000666 -0.000062 -0.002028 Rot= 1.000000 -0.000830 0.000272 -0.000148 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218665 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -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 6 -0.000091416 0.000005520 0.000041671 2 1 0.000034407 -0.000023937 -0.000025588 3 1 -0.000007265 0.000026519 0.000013173 4 1 0.000020028 0.000010350 -0.000002379 5 6 -0.000070294 -0.000069854 -0.000010498 6 1 0.000006244 0.000011190 -0.000007909 7 1 0.000008680 -0.000003210 0.000013189 8 1 -0.000005063 0.000028015 0.000008534 9 6 0.000004316 -0.000002904 -0.000015103 10 1 0.000027006 0.000020523 0.000001307 11 1 0.000032206 -0.000002985 0.000006042 12 1 0.000039031 -0.000013393 0.000027291 13 6 0.000108322 -0.000032655 -0.000062249 14 1 -0.000034974 0.000009427 0.000010643 15 1 -0.000023052 0.000015644 0.000001078 16 7 -0.000007552 -0.000001231 -0.000038363 17 8 -0.000004538 0.000066310 -0.000004796 18 1 -0.000036087 -0.000043329 0.000043958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108322 RMS 0.000033383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102849 RMS 0.000023585 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 ITU= 0 Eigenvalues --- -0.00809 0.00000 0.00230 0.00232 0.00359 Eigenvalues --- 0.02084 0.04795 0.05036 0.05323 0.05790 Eigenvalues --- 0.05844 0.05874 0.05885 0.05982 0.06031 Eigenvalues --- 0.06246 0.09011 0.10222 0.13378 0.14164 Eigenvalues --- 0.14520 0.14687 0.15892 0.15999 0.16000 Eigenvalues --- 0.16014 0.16233 0.16264 0.16352 0.16852 Eigenvalues --- 0.23011 0.26741 0.29056 0.30487 0.32748 Eigenvalues --- 0.33638 0.34252 0.34608 0.34647 0.34661 Eigenvalues --- 0.34706 0.34810 0.34995 0.35050 0.35389 Eigenvalues --- 0.36465 0.46920 0.50647 Eigenvalue 2 is 4.51D-06 Eigenvector: D37 D38 D39 D29 D30 1 0.55909 0.54873 0.54528 -0.09611 -0.08310 D28 D15 D13 D14 D18 1 -0.08305 0.07834 0.07282 0.07009 0.06788 Use linear search instead of GDIIS. RFO step: Lambda=-8.09482282D-03 EMin=-8.09384232D-03 I= 1 Eig= -8.09D-03 Dot1= 2.94D-05 I= 1 Stepn= 3.30D-01 RXN= 3.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.94D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.30D-01 in eigenvector direction(s). Step.Grad= 6.85D-06. Quartic linear search produced a step of -0.00004. Maximum step size ( 0.132) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04195621 RMS(Int)= 0.00164872 Iteration 2 RMS(Cart)= 0.00156926 RMS(Int)= 0.00023220 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00023219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 0.00003 0.00000 0.00717 0.00717 2.06252 R2 2.06071 0.00003 0.00000 0.00439 0.00439 2.06511 R3 2.05944 -0.00001 0.00000 -0.00897 -0.00897 2.05047 R4 2.85780 0.00002 0.00000 0.01704 0.01704 2.87484 R5 2.05943 -0.00001 0.00000 -0.00943 -0.00943 2.05000 R6 2.06083 -0.00001 0.00000 0.00325 0.00325 2.06407 R7 2.05541 0.00000 0.00000 0.00273 0.00273 2.05814 R8 2.85761 0.00001 0.00000 0.01839 0.01839 2.87601 R9 2.06066 0.00001 0.00000 -0.00090 -0.00090 2.05976 R10 2.06076 -0.00001 0.00000 -0.00194 -0.00194 2.05881 R11 2.05944 0.00002 0.00000 0.00102 0.00102 2.06047 R12 2.84654 -0.00010 0.00000 0.01599 0.01599 2.86253 R13 2.07411 0.00002 0.00000 0.00938 0.00938 2.08349 R14 2.07402 0.00000 0.00000 0.00908 0.00908 2.08311 R15 2.87405 0.00002 0.00000 0.01118 0.01118 2.88523 R16 2.62059 -0.00004 0.00000 -0.01646 -0.01646 2.60414 R17 1.82838 -0.00007 0.00000 0.00224 0.00224 1.83063 A1 1.92358 0.00001 0.00000 0.00916 0.00889 1.93247 A2 1.93503 0.00000 0.00000 0.01326 0.01301 1.94803 A3 1.89542 -0.00006 0.00000 -0.05026 -0.05050 1.84492 A4 1.92137 -0.00001 0.00000 0.01880 0.01870 1.94007 A5 1.89633 0.00003 0.00000 0.00447 0.00430 1.90064 A6 1.89120 0.00003 0.00000 0.00329 0.00313 1.89433 A7 1.92121 0.00000 0.00000 0.01926 0.01925 1.94045 A8 1.93498 0.00001 0.00000 0.01865 0.01830 1.95328 A9 1.89140 0.00000 0.00000 -0.00616 -0.00632 1.88507 A10 1.92373 0.00001 0.00000 0.00804 0.00780 1.93153 A11 1.89638 0.00003 0.00000 0.00239 0.00228 1.89865 A12 1.89524 -0.00005 0.00000 -0.04365 -0.04393 1.85131 A13 1.92389 0.00003 0.00000 0.02998 0.02950 1.95339 A14 1.91651 0.00004 0.00000 0.03500 0.03421 1.95071 A15 1.90558 -0.00003 0.00000 -0.02912 -0.02969 1.87589 A16 1.91653 0.00004 0.00000 0.03356 0.03278 1.94930 A17 1.90559 -0.00002 0.00000 -0.02790 -0.02847 1.87712 A18 1.89543 -0.00006 0.00000 -0.04338 -0.04410 1.85133 A19 1.91706 -0.00001 0.00000 -0.05156 -0.05230 1.86476 A20 1.85690 -0.00002 0.00000 -0.02135 -0.02161 1.83530 A21 1.98493 0.00001 0.00000 0.02479 0.02486 2.00979 A22 1.85728 0.00000 0.00000 -0.00799 -0.00853 1.84875 A23 1.98523 0.00003 0.00000 0.04475 0.04464 2.02987 A24 1.85198 -0.00002 0.00000 0.00726 0.00714 1.85912 A25 1.91223 0.00001 0.00000 0.02631 0.02634 1.93856 A26 1.91611 -0.00001 0.00000 -0.00504 -0.00504 1.91107 A27 1.91302 -0.00001 0.00000 -0.01137 -0.01141 1.90161 A28 1.91622 -0.00002 0.00000 -0.00963 -0.00964 1.90659 A29 1.91339 0.00002 0.00000 -0.00179 -0.00177 1.91162 A30 1.89276 0.00001 0.00000 0.00115 0.00108 1.89384 A31 1.92832 -0.00002 0.00000 -0.03157 -0.03157 1.89674 D1 1.07518 0.00001 0.00000 -0.00930 -0.00934 1.06584 D2 -3.10236 -0.00001 0.00000 -0.00780 -0.00781 -3.11018 D3 -1.02505 -0.00001 0.00000 -0.01638 -0.01634 -1.04139 D4 -3.11551 0.00001 0.00000 -0.02495 -0.02493 -3.14044 D5 -1.00987 -0.00001 0.00000 -0.02345 -0.02341 -1.03328 D6 1.06745 -0.00001 0.00000 -0.03202 -0.03194 1.03551 D7 -1.02812 0.00003 0.00000 0.00210 0.00202 -1.02609 D8 1.07752 0.00000 0.00000 0.00360 0.00354 1.08107 D9 -3.12835 0.00001 0.00000 -0.00498 -0.00498 -3.13333 D10 1.02686 -0.00001 0.00000 0.02378 0.02384 1.05070 D11 -1.07871 0.00000 0.00000 0.01950 0.01961 -1.05910 D12 3.12687 -0.00001 0.00000 0.02503 0.02515 -3.13116 D13 3.11419 0.00000 0.00000 0.04473 0.04463 -3.12437 D14 1.00862 0.00001 0.00000 0.04045 0.04040 1.04901 D15 -1.06899 0.00000 0.00000 0.04598 0.04594 -1.02305 D16 -1.07639 0.00000 0.00000 0.03038 0.03031 -1.04608 D17 3.10122 0.00002 0.00000 0.02609 0.02608 3.12730 D18 1.02362 0.00000 0.00000 0.03163 0.03162 1.05524 D19 1.03759 -0.00001 0.00000 -0.00171 -0.00163 1.03596 D20 3.14082 -0.00001 0.00000 0.02154 0.02163 -3.12074 D21 -1.05213 0.00001 0.00000 0.01438 0.01449 -1.03764 D22 -3.14115 0.00000 0.00000 0.00015 0.00005 -3.14110 D23 -1.03793 0.00000 0.00000 0.02341 0.02331 -1.01462 D24 1.05230 0.00001 0.00000 0.01624 0.01617 1.06847 D25 -1.05177 0.00000 0.00000 -0.00130 -0.00131 -1.05308 D26 1.05146 0.00000 0.00000 0.02196 0.02195 1.07340 D27 -3.14149 0.00001 0.00000 0.01480 0.01481 -3.12668 D28 -1.07028 0.00000 0.00000 -0.09720 -0.09697 -1.16725 D29 3.11338 -0.00002 0.00000 -0.12138 -0.12113 2.99225 D30 1.02137 -0.00001 0.00000 -0.10932 -0.10906 0.91231 D31 -3.11397 0.00002 0.00000 -0.02388 -0.02411 -3.13808 D32 1.06970 0.00000 0.00000 -0.04806 -0.04828 1.02142 D33 -1.02231 0.00001 0.00000 -0.03600 -0.03621 -1.05852 D34 1.04920 -0.00001 0.00000 -0.07563 -0.07565 0.97355 D35 -1.05032 -0.00003 0.00000 -0.09981 -0.09982 -1.15014 D36 3.14086 -0.00002 0.00000 -0.08775 -0.08775 3.05311 D37 -1.12897 -0.00003 -0.00001 -0.04993 -0.04993 -1.17890 D38 1.08330 -0.00001 -0.00001 -0.06116 -0.06139 1.02192 D39 3.11907 0.00000 -0.00001 -0.04196 -0.04175 3.07731 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.146756 0.000006 NO RMS Displacement 0.041879 0.000004 NO Predicted change in Energy=-4.679888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233025 1.002990 1.235833 2 1 0 0.855992 0.977175 1.167934 3 1 0 -0.597700 2.032856 1.211000 4 1 0 -0.590968 0.481929 2.117725 5 6 0 -0.260770 -1.173547 -0.012107 6 1 0 -0.643702 -1.662880 0.877125 7 1 0 -0.630115 -1.657572 -0.918936 8 1 0 0.827481 -1.130147 -0.015484 9 6 0 -2.254542 0.294440 -0.012582 10 1 0 -2.565642 1.339020 -0.023402 11 1 0 -2.582566 -0.236908 -0.905347 12 1 0 -2.573396 -0.213009 0.898293 13 6 0 -0.231701 0.989798 -1.244935 14 1 0 -0.742620 1.966803 -1.242841 15 1 0 -0.628771 0.423558 -2.103332 16 7 0 -0.740013 0.270871 0.002414 17 8 0 1.140620 1.046239 -1.132798 18 1 0 1.501468 1.445933 -1.938071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091436 0.000000 3 H 1.092808 1.797091 0.000000 4 H 1.085064 1.800296 1.796545 0.000000 5 C 2.509071 2.695415 3.448266 2.717686 0.000000 6 H 2.721064 3.050171 3.711072 2.478321 1.084812 7 H 3.446636 3.674974 4.261096 3.714877 1.092261 8 H 2.690862 2.417044 3.679673 3.026776 1.089121 9 C 2.479337 3.396346 2.695249 2.709398 2.475907 10 H 2.672020 3.641125 2.424449 3.036176 3.409627 11 H 3.412087 4.194779 3.683809 3.690821 2.658178 12 H 2.658933 3.640048 3.007503 2.428987 2.664527 13 C 2.480803 2.646728 2.693240 3.419721 2.490135 14 H 2.707849 3.057247 2.459004 3.677126 3.407152 15 H 3.412092 3.634858 3.684508 4.221630 2.656951 16 N 1.521301 2.098698 2.141384 2.131033 1.521916 17 O 2.738464 2.319300 3.080351 3.725956 2.854347 18 H 3.643944 3.206812 3.829835 4.664448 3.698174 6 7 8 9 10 6 H 0.000000 7 H 1.796121 0.000000 8 H 1.801370 1.794154 0.000000 9 C 2.686538 2.696404 3.395339 0.000000 10 H 3.676440 3.678018 4.196443 1.089976 0.000000 11 H 2.994963 2.414651 3.635678 1.089477 1.806008 12 H 2.413772 3.027446 3.638970 1.090351 1.805097 13 C 3.421927 2.696957 2.669754 2.468624 2.657326 14 H 4.204598 3.640559 3.682761 2.568315 2.281349 15 H 3.638210 2.394556 2.982244 2.651611 2.985909 16 N 2.124568 2.140060 2.102430 1.514786 2.115308 17 O 3.816140 3.239110 2.466395 3.653384 3.879801 18 H 4.710818 3.900516 3.284325 4.375049 4.496529 11 12 13 14 15 11 H 0.000000 12 H 1.803822 0.000000 13 C 2.673330 3.394659 0.000000 14 H 2.890613 3.561991 1.102535 0.000000 15 H 2.385099 3.632704 1.102333 1.770597 0.000000 16 N 2.115862 2.097148 1.526800 2.104009 2.114203 17 O 3.944657 4.416442 1.378051 2.099081 2.111968 18 H 4.536277 5.234651 1.921554 2.406363 2.368645 16 17 18 16 N 0.000000 17 O 2.329525 0.000000 18 H 3.189121 0.968726 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): 4.5414881 2.7289062 2.7136410 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 285.5840923887 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= 0.001184 0.013393 0.015021 Rot= 0.999989 -0.003384 0.002509 -0.002178 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.391121705 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0097 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 6 0.006359794 -0.004970239 -0.009523981 2 1 -0.002228417 0.002783333 0.004955353 3 1 0.000253369 -0.002101001 0.000043160 4 1 -0.001016816 -0.001064402 0.002574041 5 6 0.004545843 0.012186090 -0.000787148 6 1 0.000063047 -0.002695135 0.002220099 7 1 -0.000081301 0.000602965 0.001796523 8 1 -0.000159990 -0.004632564 0.000341205 9 6 0.012449684 -0.000384333 0.000996672 10 1 -0.004278934 -0.001598002 0.000451269 11 1 -0.004235589 0.000522092 0.000938047 12 1 -0.005144932 0.001201141 -0.002187953 13 6 -0.017001573 0.000403825 0.003389881 14 1 0.005248323 0.000584954 0.001172694 15 1 0.006044473 -0.001404549 0.001029517 16 7 -0.005106879 0.000812183 -0.002558896 17 8 0.001182979 0.000478164 -0.006298502 18 1 0.003106919 -0.000724520 0.001448019 ------------------------------------------------------------------- Cartesian Forces: Max 0.017001573 RMS 0.004511251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008806600 RMS 0.002567595 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99301. Iteration 1 RMS(Cart)= 0.04129307 RMS(Int)= 0.00156921 Iteration 2 RMS(Cart)= 0.00156824 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06252 -0.00260 -0.00712 0.00000 -0.00712 2.05540 R2 2.06511 -0.00207 -0.00436 0.00000 -0.00436 2.06074 R3 2.05047 0.00294 0.00891 0.00000 0.00891 2.05938 R4 2.87484 -0.00304 -0.01692 0.00000 -0.01692 2.85792 R5 2.05000 0.00301 0.00937 0.00000 0.00937 2.05936 R6 2.06407 -0.00173 -0.00322 0.00000 -0.00322 2.06085 R7 2.05814 -0.00034 -0.00271 0.00000 -0.00271 2.05543 R8 2.87601 -0.00384 -0.01826 0.00000 -0.01826 2.85774 R9 2.05976 -0.00032 0.00090 0.00000 0.00090 2.06065 R10 2.05881 0.00025 0.00193 0.00000 0.00193 2.06074 R11 2.06047 -0.00088 -0.00101 0.00000 -0.00101 2.05945 R12 2.86253 0.00120 -0.01588 0.00000 -0.01588 2.84665 R13 2.08349 -0.00191 -0.00931 0.00000 -0.00931 2.07418 R14 2.08311 -0.00226 -0.00902 0.00000 -0.00902 2.07409 R15 2.88523 -0.00139 -0.01111 0.00000 -0.01111 2.87413 R16 2.60414 0.00386 0.01634 0.00000 0.01634 2.62048 R17 1.83063 -0.00034 -0.00223 0.00000 -0.00223 1.82840 A1 1.93247 -0.00259 -0.00883 0.00000 -0.00882 1.92365 A2 1.94803 -0.00295 -0.01292 0.00000 -0.01291 1.93512 A3 1.84492 0.00881 0.05015 0.00000 0.05015 1.89507 A4 1.94007 -0.00027 -0.01857 0.00000 -0.01857 1.92150 A5 1.90064 -0.00175 -0.00427 0.00000 -0.00427 1.89637 A6 1.89433 -0.00078 -0.00311 0.00000 -0.00311 1.89122 A7 1.94045 -0.00100 -0.01911 0.00000 -0.01911 1.92134 A8 1.95328 -0.00342 -0.01817 0.00000 -0.01817 1.93511 A9 1.88507 0.00149 0.00628 0.00000 0.00628 1.89135 A10 1.93153 -0.00203 -0.00774 0.00000 -0.00774 1.92379 A11 1.89865 -0.00151 -0.00226 0.00000 -0.00226 1.89639 A12 1.85131 0.00697 0.04362 0.00000 0.04363 1.89494 A13 1.95339 -0.00451 -0.02930 0.00000 -0.02929 1.92410 A14 1.95071 -0.00529 -0.03397 0.00000 -0.03396 1.91675 A15 1.87589 0.00495 0.02949 0.00000 0.02949 1.90538 A16 1.94930 -0.00513 -0.03255 0.00000 -0.03254 1.91676 A17 1.87712 0.00462 0.02827 0.00000 0.02827 1.90539 A18 1.85133 0.00693 0.04379 0.00000 0.04380 1.89513 A19 1.86476 0.00257 0.05194 0.00000 0.05194 1.91670 A20 1.83530 0.00214 0.02145 0.00000 0.02146 1.85676 A21 2.00979 -0.00201 -0.02468 0.00000 -0.02468 1.98511 A22 1.84875 0.00081 0.00847 0.00000 0.00848 1.85722 A23 2.02987 -0.00407 -0.04433 0.00000 -0.04433 1.98554 A24 1.85912 0.00135 -0.00709 0.00000 -0.00709 1.85203 A25 1.93856 -0.00291 -0.02616 0.00000 -0.02616 1.91241 A26 1.91107 0.00036 0.00501 0.00000 0.00501 1.91607 A27 1.90161 0.00197 0.01133 0.00000 0.01133 1.91294 A28 1.90659 0.00180 0.00957 0.00000 0.00957 1.91615 A29 1.91162 -0.00008 0.00176 0.00000 0.00175 1.91337 A30 1.89384 -0.00111 -0.00107 0.00000 -0.00107 1.89277 A31 1.89674 0.00636 0.03135 0.00000 0.03135 1.92810 D1 1.06584 -0.00037 0.00927 0.00000 0.00927 1.07511 D2 -3.11018 0.00024 0.00776 0.00000 0.00776 -3.10242 D3 -1.04139 0.00026 0.01623 0.00000 0.01623 -1.02516 D4 -3.14044 0.00051 0.02476 0.00000 0.02476 -3.11568 D5 -1.03328 0.00112 0.02325 0.00000 0.02325 -1.01003 D6 1.03551 0.00114 0.03171 0.00000 0.03171 1.06722 D7 -1.02609 -0.00133 -0.00201 0.00000 -0.00201 -1.02810 D8 1.08107 -0.00072 -0.00352 0.00000 -0.00352 1.07755 D9 -3.13333 -0.00069 0.00495 0.00000 0.00495 -3.12838 D10 1.05070 0.00014 -0.02367 0.00000 -0.02367 1.02703 D11 -1.05910 0.00037 -0.01947 0.00000 -0.01947 -1.07858 D12 -3.13116 0.00070 -0.02498 0.00000 -0.02498 3.12704 D13 -3.12437 -0.00106 -0.04432 0.00000 -0.04432 3.11450 D14 1.04901 -0.00083 -0.04011 0.00000 -0.04011 1.00890 D15 -1.02305 -0.00051 -0.04562 0.00000 -0.04562 -1.06867 D16 -1.04608 -0.00041 -0.03010 0.00000 -0.03010 -1.07618 D17 3.12730 -0.00018 -0.02590 0.00000 -0.02590 3.10140 D18 1.05524 0.00015 -0.03140 0.00000 -0.03140 1.02384 D19 1.03596 0.00131 0.00162 0.00000 0.00162 1.03758 D20 -3.12074 -0.00091 -0.02148 0.00000 -0.02148 3.14097 D21 -1.03764 -0.00062 -0.01439 0.00000 -0.01439 -1.05203 D22 -3.14110 0.00127 -0.00005 0.00000 -0.00005 -3.14115 D23 -1.01462 -0.00096 -0.02315 0.00000 -0.02314 -1.03777 D24 1.06847 -0.00067 -0.01606 0.00000 -0.01606 1.05242 D25 -1.05308 0.00130 0.00130 0.00000 0.00130 -1.05178 D26 1.07340 -0.00093 -0.02179 0.00000 -0.02179 1.05161 D27 -3.12668 -0.00064 -0.01471 0.00000 -0.01471 -3.14139 D28 -1.16725 0.00098 0.09629 0.00000 0.09629 -1.07096 D29 2.99225 0.00337 0.12029 0.00000 0.12029 3.11253 D30 0.91231 0.00190 0.10830 0.00000 0.10830 1.02061 D31 -3.13808 -0.00314 0.02395 0.00000 0.02395 -3.11413 D32 1.02142 -0.00075 0.04794 0.00000 0.04795 1.06936 D33 -1.05852 -0.00222 0.03596 0.00000 0.03596 -1.02256 D34 0.97355 0.00046 0.07512 0.00000 0.07512 1.04867 D35 -1.15014 0.00285 0.09912 0.00000 0.09912 -1.05102 D36 3.05311 0.00138 0.08714 0.00000 0.08714 3.14025 D37 -1.17890 0.00132 0.04959 0.00000 0.04959 -1.12932 D38 1.02192 -0.00068 0.06096 0.00000 0.06096 1.08288 D39 3.07731 -0.00111 0.04146 0.00000 0.04146 3.11877 Item Value Threshold Converged? Maximum Force 0.008807 0.000002 NO RMS Force 0.002568 0.000001 NO Maximum Displacement 0.145746 0.000006 NO RMS Displacement 0.041587 0.000004 NO Predicted change in Energy=-1.148614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239533 0.995504 1.231163 2 1 0 0.847575 1.014192 1.201642 3 1 0 -0.634046 2.012139 1.231375 4 1 0 -0.594933 0.455797 2.108671 5 6 0 -0.237238 -1.143643 -0.005970 6 1 0 -0.591703 -1.635401 0.899638 7 1 0 -0.631078 -1.651925 -0.886793 8 1 0 0.849857 -1.125475 -0.036967 9 6 0 -2.249193 0.288270 -0.017674 10 1 0 -2.602721 1.319820 -0.015040 11 1 0 -2.601149 -0.228921 -0.910886 12 1 0 -2.607257 -0.227370 0.873169 13 6 0 -0.246575 1.002016 -1.247500 14 1 0 -0.666780 2.015189 -1.206914 15 1 0 -0.663265 0.460468 -2.106415 16 7 0 -0.742893 0.281563 -0.003385 17 8 0 1.138304 0.969114 -1.184579 18 1 0 1.522660 1.396210 -1.963045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087669 0.000000 3 H 1.090499 1.786612 0.000000 4 H 1.089777 1.793136 1.787003 0.000000 5 C 2.471123 2.700259 3.412834 2.675418 0.000000 6 H 2.674994 3.030358 3.662839 2.415550 1.089769 7 H 3.412906 3.695424 4.232259 3.662869 1.090555 8 H 2.700643 2.472313 3.695305 3.031765 1.087689 9 C 2.469516 3.406416 2.672181 2.699257 2.469509 10 H 2.691257 3.671276 2.430749 3.047606 3.415295 11 H 3.415379 4.231052 3.671665 3.689372 2.691405 12 H 2.688810 3.685815 3.006206 2.458176 2.688760 13 C 2.478682 2.682464 2.704682 3.418128 2.478979 14 H 2.677035 3.016025 2.438510 3.664692 3.406610 15 H 3.406646 3.678653 3.680948 4.215643 2.677040 16 N 1.512346 2.125659 2.128703 2.124390 1.512251 17 O 2.781176 2.404290 3.172690 3.756741 2.782980 18 H 3.669993 3.258362 3.903212 4.684810 3.657627 6 7 8 9 10 6 H 0.000000 7 H 1.786941 0.000000 8 H 1.793139 1.786764 0.000000 9 C 2.699860 2.671707 3.406341 0.000000 10 H 3.689737 3.671321 4.230868 1.090452 0.000000 11 H 3.048615 2.430370 3.671101 1.090498 1.789173 12 H 2.458803 3.005347 3.685998 1.089815 1.784022 13 C 3.418374 2.705800 2.682121 2.456092 2.677944 14 H 4.215448 3.681233 3.678686 2.626894 2.377387 15 H 3.665261 2.439410 3.014527 2.628243 2.978896 16 N 2.124396 2.128682 2.125497 1.506383 2.130041 17 O 3.757710 3.176356 2.405727 3.646965 3.935237 18 H 4.675055 3.884332 3.243661 4.386214 4.562820 11 12 13 14 15 11 H 0.000000 12 H 1.784066 0.000000 13 C 2.678158 3.403153 0.000000 14 H 2.977490 3.622329 1.097606 0.000000 15 H 2.379063 3.623555 1.097560 1.796183 0.000000 16 N 2.130085 2.122077 1.520923 2.111809 2.112128 17 O 3.936204 4.437920 1.386698 2.086408 2.086661 18 H 4.555643 5.266530 1.948739 2.397606 2.382107 16 17 18 16 N 0.000000 17 O 2.325264 0.000000 18 H 3.196160 0.967548 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): 4.5729771 2.7356980 2.7258774 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 286.0185078855 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000012 0.000087 0.000108 Rot= 1.000000 -0.000023 0.000019 -0.000014 Ang= 0.00 deg. B after Tr= -0.001304 -0.013402 -0.014817 Rot= 0.999989 0.003361 -0.002490 0.002163 Ang= 0.54 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218768 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -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 6 -0.000044764 -0.000028347 -0.000026084 2 1 0.000016418 -0.000005787 0.000007860 3 1 -0.000005214 0.000011429 0.000013076 4 1 0.000012787 0.000002504 0.000015190 5 6 -0.000039313 0.000018298 -0.000017165 6 1 0.000007462 -0.000007309 0.000007599 7 1 0.000008195 0.000001430 0.000025651 8 1 -0.000006624 -0.000003572 0.000011290 9 6 0.000091339 -0.000004680 -0.000008073 10 1 -0.000002288 0.000008009 0.000004179 11 1 0.000002877 0.000000683 0.000013323 12 1 0.000004059 -0.000004280 0.000010609 13 6 -0.000007612 -0.000023922 -0.000035127 14 1 0.000001525 0.000009216 0.000017667 15 1 0.000018741 0.000004310 0.000008502 16 7 -0.000043137 0.000003109 -0.000055137 17 8 0.000000647 0.000069578 -0.000046620 18 1 -0.000015096 -0.000050671 0.000053261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091339 RMS 0.000026158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096290 RMS 0.000016249 Search for a local minimum. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00065 0.00019 0.00230 0.00237 0.00340 Eigenvalues --- 0.03160 0.04963 0.05086 0.05377 0.05658 Eigenvalues --- 0.05792 0.05849 0.05875 0.05877 0.05903 Eigenvalues --- 0.06044 0.08194 0.12832 0.13368 0.13557 Eigenvalues --- 0.14636 0.14772 0.15905 0.15999 0.16000 Eigenvalues --- 0.16006 0.16104 0.16322 0.16597 0.17673 Eigenvalues --- 0.22534 0.24474 0.28810 0.29172 0.32659 Eigenvalues --- 0.33675 0.34184 0.34454 0.34656 0.34677 Eigenvalues --- 0.34800 0.34807 0.34815 0.34988 0.35209 Eigenvalues --- 0.35746 0.47048 0.49376 RFO step: Lambda=-6.47926845D-04 EMin=-6.47190727D-04 I= 1 Eig= -6.47D-04 Dot1= 7.18D-06 I= 1 Stepn= 3.30D-01 RXN= 3.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.18D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.30D-01 in eigenvector direction(s). Step.Grad= -5.18D-07. Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.02916569 RMS(Int)= 0.00279819 Iteration 2 RMS(Cart)= 0.00288683 RMS(Int)= 0.00002444 Iteration 3 RMS(Cart)= 0.00002518 RMS(Int)= 0.00001447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 0.00002 0.00000 -0.00180 -0.00180 2.05360 R2 2.06074 0.00001 0.00000 0.00234 0.00234 2.06309 R3 2.05938 0.00001 0.00000 0.00093 0.00093 2.06031 R4 2.85792 -0.00001 0.00000 0.00284 0.00284 2.86076 R5 2.05936 0.00001 0.00000 0.00059 0.00059 2.05996 R6 2.06085 -0.00002 0.00000 0.00215 0.00215 2.06300 R7 2.05543 -0.00001 0.00000 0.00124 0.00124 2.05668 R8 2.85774 -0.00002 0.00000 -0.00271 -0.00271 2.85503 R9 2.06065 0.00001 0.00000 0.00161 0.00161 2.06227 R10 2.06074 -0.00001 0.00000 0.00260 0.00260 2.06334 R11 2.05945 0.00001 0.00000 0.00047 0.00047 2.05992 R12 2.84665 -0.00010 0.00000 -0.00712 -0.00712 2.83953 R13 2.07418 0.00001 0.00000 -0.00210 -0.00210 2.07208 R14 2.07409 -0.00002 0.00000 -0.00369 -0.00369 2.07039 R15 2.87413 0.00001 0.00000 -0.01445 -0.01445 2.85968 R16 2.62048 -0.00002 0.00000 0.01795 0.01795 2.63843 R17 1.82840 -0.00007 0.00000 0.00624 0.00624 1.83464 A1 1.92365 0.00000 0.00000 -0.00003 -0.00003 1.92362 A2 1.93512 -0.00002 0.00000 0.00518 0.00518 1.94030 A3 1.89507 0.00000 0.00000 0.00052 0.00052 1.89558 A4 1.92150 -0.00001 0.00000 0.00226 0.00225 1.92376 A5 1.89637 0.00002 0.00000 -0.00042 -0.00043 1.89594 A6 1.89122 0.00002 0.00000 -0.00779 -0.00779 1.88343 A7 1.92134 -0.00001 0.00000 0.00221 0.00221 1.92356 A8 1.93511 -0.00001 0.00000 0.00411 0.00410 1.93921 A9 1.89135 0.00001 0.00000 -0.00079 -0.00079 1.89056 A10 1.92379 0.00000 0.00000 0.00191 0.00191 1.92569 A11 1.89639 0.00001 0.00000 0.00118 0.00118 1.89757 A12 1.89494 0.00000 0.00000 -0.00889 -0.00890 1.88604 A13 1.92410 0.00000 0.00000 -0.00238 -0.00238 1.92172 A14 1.91675 0.00000 0.00000 -0.00053 -0.00053 1.91622 A15 1.90538 0.00000 0.00000 0.00231 0.00231 1.90769 A16 1.91676 0.00000 0.00000 -0.00056 -0.00056 1.91620 A17 1.90539 0.00001 0.00000 0.00127 0.00127 1.90667 A18 1.89513 -0.00001 0.00000 -0.00005 -0.00005 1.89508 A19 1.91670 0.00001 0.00000 -0.00184 -0.00191 1.91479 A20 1.85676 -0.00001 0.00000 0.01360 0.01356 1.87032 A21 1.98511 0.00000 0.00000 0.00462 0.00461 1.98971 A22 1.85722 0.00001 0.00000 0.00533 0.00527 1.86249 A23 1.98554 0.00000 0.00000 -0.01460 -0.01460 1.97094 A24 1.85203 -0.00001 0.00000 -0.00497 -0.00499 1.84705 A25 1.91241 -0.00001 0.00000 -0.00240 -0.00241 1.91000 A26 1.91607 -0.00001 0.00000 -0.00453 -0.00456 1.91152 A27 1.91294 0.00000 0.00000 0.01052 0.01052 1.92347 A28 1.91615 -0.00001 0.00000 -0.00217 -0.00218 1.91397 A29 1.91337 0.00001 0.00000 -0.00252 -0.00252 1.91086 A30 1.89277 0.00001 0.00000 0.00117 0.00117 1.89395 A31 1.92810 0.00003 0.00000 -0.01081 -0.01081 1.91729 D1 1.07511 0.00001 0.00000 0.01321 0.01320 1.08832 D2 -3.10242 -0.00001 0.00000 0.00618 0.00619 -3.09623 D3 -1.02516 -0.00001 0.00000 0.01127 0.01126 -1.01390 D4 -3.11568 0.00001 0.00000 0.01323 0.01322 -3.10246 D5 -1.01003 -0.00001 0.00000 0.00620 0.00621 -1.00382 D6 1.06722 0.00000 0.00000 0.01129 0.01128 1.07851 D7 -1.02810 0.00002 0.00000 0.01122 0.01121 -1.01689 D8 1.07755 0.00000 0.00000 0.00419 0.00420 1.08175 D9 -3.12838 0.00000 0.00000 0.00928 0.00927 -3.11911 D10 1.02703 -0.00001 0.00000 -0.00144 -0.00143 1.02559 D11 -1.07858 0.00001 0.00000 0.00703 0.00703 -1.07155 D12 3.12704 -0.00001 0.00000 0.00844 0.00844 3.13549 D13 3.11450 -0.00001 0.00000 0.00145 0.00145 3.11595 D14 1.00890 0.00001 0.00000 0.00991 0.00991 1.01881 D15 -1.06867 0.00000 0.00000 0.01133 0.01132 -1.05734 D16 -1.07618 0.00000 0.00000 -0.00074 -0.00075 -1.07693 D17 3.10140 0.00001 0.00000 0.00772 0.00772 3.10912 D18 1.02384 0.00000 0.00000 0.00914 0.00913 1.03297 D19 1.03758 0.00000 0.00000 0.01341 0.01340 1.05098 D20 3.14097 -0.00002 0.00000 0.00622 0.00623 -3.13599 D21 -1.05203 0.00000 0.00000 0.00259 0.00259 -1.04944 D22 -3.14115 0.00001 0.00000 0.01269 0.01268 -3.12847 D23 -1.03777 -0.00001 0.00000 0.00550 0.00551 -1.03226 D24 1.05242 0.00001 0.00000 0.00187 0.00187 1.05429 D25 -1.05178 0.00001 0.00000 0.01273 0.01272 -1.03905 D26 1.05161 -0.00001 0.00000 0.00554 0.00554 1.05715 D27 -3.14139 0.00001 0.00000 0.00191 0.00191 -3.13948 D28 -1.07096 0.00000 0.00000 -0.04919 -0.04918 -1.12014 D29 3.11253 0.00000 0.00000 -0.05121 -0.05119 3.06134 D30 1.02061 0.00000 0.00000 -0.04779 -0.04777 0.97285 D31 -3.11413 -0.00001 0.00000 -0.05618 -0.05622 3.11284 D32 1.06936 -0.00001 0.00000 -0.05820 -0.05823 1.01114 D33 -1.02256 -0.00001 0.00000 -0.05479 -0.05480 -1.07736 D34 1.04867 -0.00001 0.00000 -0.03935 -0.03936 1.00932 D35 -1.05102 -0.00001 0.00000 -0.04137 -0.04137 -1.09238 D36 3.14025 -0.00001 0.00000 -0.03796 -0.03794 3.10230 D37 -1.12932 -0.00002 0.00000 -0.15751 -0.15751 -1.28682 D38 1.08288 -0.00001 0.00000 -0.16884 -0.16887 0.91401 D39 3.11877 0.00000 0.00000 -0.17344 -0.17341 2.94536 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.166405 0.000006 NO RMS Displacement 0.029321 0.000004 NO Predicted change in Energy=-4.229493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241161 0.991707 1.241065 2 1 0 0.844688 1.021231 1.209247 3 1 0 -0.645812 2.005559 1.257009 4 1 0 -0.594623 0.431183 2.106840 5 6 0 -0.237248 -1.133305 -0.016164 6 1 0 -0.594709 -1.631505 0.885111 7 1 0 -0.626329 -1.635245 -0.904119 8 1 0 0.850401 -1.105515 -0.043485 9 6 0 -2.244627 0.294474 -0.011876 10 1 0 -2.602753 1.325338 -0.008555 11 1 0 -2.600951 -0.223790 -0.904411 12 1 0 -2.598157 -0.221947 0.880627 13 6 0 -0.252875 1.010451 -1.241641 14 1 0 -0.706883 2.008526 -1.236189 15 1 0 -0.620871 0.441827 -2.102801 16 7 0 -0.742040 0.290631 -0.003664 17 8 0 1.140360 1.019777 -1.151205 18 1 0 1.523620 1.308152 -1.995300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086716 0.000000 3 H 1.091739 1.786833 0.000000 4 H 1.090270 1.795952 1.789830 0.000000 5 C 2.469071 2.704485 3.411797 2.661294 0.000000 6 H 2.670756 3.035447 3.656386 2.397354 1.090082 7 H 3.413363 3.699604 4.233947 3.651987 1.091693 8 H 2.690709 2.468282 3.689000 3.012214 1.088347 9 C 2.463711 3.400468 2.663473 2.688896 2.463360 10 H 2.692578 3.668837 2.427750 3.050736 3.411832 11 H 3.413079 4.229664 3.669373 3.677224 2.683895 12 H 2.675500 3.675141 2.985815 2.438098 2.684902 13 C 2.482804 2.685444 2.718067 3.415357 2.469357 14 H 2.718015 3.059784 2.493948 3.698170 3.402957 15 H 3.409983 3.667865 3.705968 4.209736 2.642397 16 N 1.513849 2.126649 2.130619 2.120310 1.510815 17 O 2.762670 2.378898 3.156211 3.737842 2.796763 18 H 3.699817 3.288220 3.971187 4.699317 3.602547 6 7 8 9 10 6 H 0.000000 7 H 1.789513 0.000000 8 H 1.796469 1.789424 0.000000 9 C 2.690021 2.671854 3.397083 0.000000 10 H 3.684263 3.670604 4.223096 1.091304 0.000000 11 H 3.034642 2.427208 3.664760 1.091871 1.789514 12 H 2.449628 3.011783 3.677938 1.090063 1.784588 13 C 3.408790 2.693157 2.670226 2.447860 2.672373 14 H 4.214537 3.659758 3.680344 2.607983 2.359694 15 H 3.636895 2.398145 2.966428 2.651464 3.015678 16 N 2.122789 2.129132 2.118178 1.502615 2.129060 17 O 3.766476 3.198654 2.414122 3.644485 3.925546 18 H 4.628787 3.804805 3.176255 4.377351 4.579782 11 12 13 14 15 11 H 0.000000 12 H 1.785041 0.000000 13 C 2.674048 3.394579 0.000000 14 H 2.946321 3.610102 1.096497 0.000000 15 H 2.408299 3.640206 1.095605 1.792472 0.000000 16 N 2.128738 2.118933 1.513277 2.114597 2.108060 17 O 3.950288 4.432463 1.396198 2.096938 2.083626 18 H 4.533098 5.253685 1.952579 2.458030 2.315366 16 17 18 16 N 0.000000 17 O 2.322053 0.000000 18 H 3.183579 0.970847 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): 4.5828973 2.7430726 2.7311491 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 286.1975705371 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= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002297 0.020104 0.008014 Rot= 0.999992 -0.003146 0.001247 -0.002100 Ang= -0.46 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393019640 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -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 6 -0.001050379 0.000874999 -0.000804015 2 1 0.000556327 -0.000134200 0.000282221 3 1 0.000348774 -0.000742184 0.000006753 4 1 0.000497791 0.000632396 0.000040572 5 6 0.001044165 -0.000202309 -0.000052524 6 1 0.000410494 -0.000204450 -0.000345529 7 1 0.000189232 0.000243491 0.000802421 8 1 -0.000392032 -0.000931889 0.000135024 9 6 -0.002625086 0.000010166 -0.000748953 10 1 0.000248815 -0.000494445 0.000124541 11 1 0.000260290 0.000352708 0.000670630 12 1 -0.000146645 0.000044412 -0.000230249 13 6 0.007907859 -0.000781593 -0.001765751 14 1 0.000622766 0.000794350 0.001316548 15 1 -0.001420525 -0.000106465 -0.000340876 16 7 -0.001719100 -0.001089942 0.001689376 17 8 -0.004031341 0.002799270 -0.003765665 18 1 -0.000701406 -0.001064317 0.002985475 ------------------------------------------------------------------- Cartesian Forces: Max 0.007907859 RMS 0.001626990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004762869 RMS 0.000917940 Search for a local minimum. Step number 24 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 11 12 13 15 14 17 16 18 19 20 22 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00002 0.00230 0.00233 0.00364 0.00626 Eigenvalues --- 0.04797 0.04970 0.05360 0.05702 0.05783 Eigenvalues --- 0.05842 0.05898 0.05922 0.06029 0.06409 Eigenvalues --- 0.07199 0.10003 0.13361 0.13691 0.14358 Eigenvalues --- 0.14693 0.15703 0.15960 0.16000 0.16000 Eigenvalues --- 0.16131 0.16144 0.16453 0.17806 0.21037 Eigenvalues --- 0.22820 0.28404 0.29182 0.30791 0.33342 Eigenvalues --- 0.34023 0.34334 0.34652 0.34664 0.34732 Eigenvalues --- 0.34808 0.34811 0.34961 0.35209 0.35287 Eigenvalues --- 0.44256 0.46951 2.01253 Eigenvalue 1 is 2.03D-05 Eigenvector: D38 D37 D39 D30 D28 1 -0.57187 -0.56972 -0.56549 -0.05304 -0.04993 D29 D36 D34 D35 D5 1 -0.04816 -0.04406 -0.04095 -0.03918 -0.03766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.41384275D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.00519 0.99481 Iteration 1 RMS(Cart)= 0.01813600 RMS(Int)= 0.00050122 Iteration 2 RMS(Cart)= 0.00046897 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 0.00054 0.00179 0.00027 0.00207 2.05566 R2 2.06309 -0.00082 -0.00233 0.00058 -0.00175 2.06134 R3 2.06031 -0.00045 -0.00093 0.00044 -0.00048 2.05983 R4 2.86076 0.00002 -0.00282 -0.00169 -0.00452 2.85624 R5 2.05996 -0.00033 -0.00059 0.00039 -0.00020 2.05976 R6 2.06300 -0.00083 -0.00214 0.00048 -0.00165 2.06135 R7 2.05668 -0.00042 -0.00124 0.00039 -0.00085 2.05583 R8 2.85503 0.00145 0.00270 -0.00324 -0.00054 2.85449 R9 2.06227 -0.00055 -0.00160 0.00036 -0.00124 2.06102 R10 2.06334 -0.00080 -0.00258 0.00044 -0.00214 2.06119 R11 2.05992 -0.00016 -0.00047 0.00020 -0.00026 2.05966 R12 2.83953 0.00226 0.00708 -0.00119 0.00589 2.84543 R13 2.07208 0.00047 0.00209 0.00105 0.00313 2.07521 R14 2.07039 0.00080 0.00368 0.00010 0.00377 2.07417 R15 2.85968 0.00283 0.01437 0.00028 0.01466 2.87434 R16 2.63843 -0.00476 -0.01786 -0.00087 -0.01873 2.61970 R17 1.83464 -0.00319 -0.00620 0.00123 -0.00498 1.82966 A1 1.92362 -0.00005 0.00003 -0.00162 -0.00160 1.92202 A2 1.94030 -0.00054 -0.00516 -0.00119 -0.00635 1.93395 A3 1.89558 0.00011 -0.00051 0.00096 0.00044 1.89603 A4 1.92376 -0.00033 -0.00224 -0.00016 -0.00242 1.92134 A5 1.89594 -0.00010 0.00043 0.00168 0.00210 1.89804 A6 1.88343 0.00095 0.00775 0.00048 0.00822 1.89165 A7 1.92356 -0.00031 -0.00220 -0.00076 -0.00296 1.92060 A8 1.93921 -0.00078 -0.00408 -0.00126 -0.00534 1.93387 A9 1.89056 0.00043 0.00079 0.00153 0.00232 1.89288 A10 1.92569 -0.00044 -0.00190 -0.00061 -0.00252 1.92318 A11 1.89757 -0.00015 -0.00117 0.00204 0.00087 1.89844 A12 1.88604 0.00131 0.00885 -0.00082 0.00803 1.89407 A13 1.92172 0.00008 0.00236 -0.00074 0.00163 1.92334 A14 1.91622 -0.00009 0.00053 -0.00065 -0.00012 1.91610 A15 1.90769 -0.00015 -0.00230 0.00081 -0.00149 1.90620 A16 1.91620 -0.00014 0.00056 -0.00065 -0.00009 1.91611 A17 1.90667 -0.00002 -0.00127 0.00071 -0.00056 1.90611 A18 1.89508 0.00032 0.00005 0.00055 0.00060 1.89568 A19 1.91479 0.00056 0.00190 -0.00353 -0.00167 1.91312 A20 1.87032 -0.00128 -0.01349 -0.00167 -0.01517 1.85515 A21 1.98971 -0.00120 -0.00458 0.00250 -0.00209 1.98762 A22 1.86249 -0.00071 -0.00524 0.00016 -0.00510 1.85739 A23 1.97094 0.00053 0.01452 0.00302 0.01754 1.98848 A24 1.84705 0.00206 0.00496 -0.00074 0.00421 1.85126 A25 1.91000 0.00009 0.00240 -0.00039 0.00202 1.91201 A26 1.91152 0.00045 0.00453 -0.00081 0.00373 1.91525 A27 1.92347 -0.00095 -0.01047 -0.00047 -0.01094 1.91253 A28 1.91397 -0.00021 0.00217 0.00021 0.00238 1.91636 A29 1.91086 0.00056 0.00250 0.00054 0.00304 1.91389 A30 1.89395 0.00007 -0.00117 0.00093 -0.00025 1.89370 A31 1.91729 0.00111 0.01075 0.00495 0.01570 1.93299 D1 1.08832 -0.00002 -0.01313 -0.00646 -0.01959 1.06873 D2 -3.09623 0.00006 -0.00615 -0.00693 -0.01309 -3.10932 D3 -1.01390 -0.00017 -0.01120 -0.00658 -0.01778 -1.03168 D4 -3.10246 -0.00007 -0.01316 -0.00687 -0.02003 -3.12249 D5 -1.00382 0.00000 -0.00618 -0.00735 -0.01353 -1.01735 D6 1.07851 -0.00023 -0.01123 -0.00700 -0.01822 1.06028 D7 -1.01689 0.00001 -0.01116 -0.00585 -0.01700 -1.03389 D8 1.08175 0.00008 -0.00418 -0.00633 -0.01050 1.07124 D9 -3.11911 -0.00014 -0.00923 -0.00598 -0.01520 -3.13430 D10 1.02559 0.00047 0.00143 0.00029 0.00172 1.02731 D11 -1.07155 0.00000 -0.00700 0.00139 -0.00561 -1.07715 D12 3.13549 -0.00030 -0.00840 -0.00019 -0.00859 3.12689 D13 3.11595 0.00026 -0.00144 0.00145 0.00001 3.11596 D14 1.01881 -0.00022 -0.00986 0.00254 -0.00732 1.01149 D15 -1.05734 -0.00051 -0.01126 0.00096 -0.01031 -1.06765 D16 -1.07693 0.00040 0.00074 0.00140 0.00215 -1.07478 D17 3.10912 -0.00007 -0.00768 0.00250 -0.00518 3.10394 D18 1.03297 -0.00037 -0.00908 0.00091 -0.00817 1.02480 D19 1.05098 -0.00041 -0.01333 0.00075 -0.01258 1.03840 D20 -3.13599 -0.00015 -0.00619 -0.00009 -0.00628 3.14091 D21 -1.04944 0.00045 -0.00258 0.00125 -0.00133 -1.05078 D22 -3.12847 -0.00041 -0.01262 0.00078 -0.01184 -3.14031 D23 -1.03226 -0.00015 -0.00548 -0.00006 -0.00554 -1.03780 D24 1.05429 0.00044 -0.00186 0.00127 -0.00059 1.05370 D25 -1.03905 -0.00041 -0.01266 0.00074 -0.01192 -1.05097 D26 1.05715 -0.00015 -0.00552 -0.00010 -0.00562 1.05154 D27 -3.13948 0.00045 -0.00190 0.00123 -0.00067 -3.14015 D28 -1.12014 0.00034 0.04892 -0.01058 0.03835 -1.08179 D29 3.06134 0.00047 0.05092 -0.01015 0.04078 3.10213 D30 0.97285 0.00035 0.04752 -0.01128 0.03625 1.00909 D31 3.11284 0.00068 0.05592 -0.00573 0.05018 -3.12017 D32 1.01114 0.00081 0.05792 -0.00530 0.05261 1.06375 D33 -1.07736 0.00070 0.05452 -0.00643 0.04808 -1.02928 D34 1.00932 -0.00064 0.03915 -0.00894 0.03022 1.03954 D35 -1.09238 -0.00051 0.04115 -0.00850 0.03265 -1.05973 D36 3.10230 -0.00062 0.03775 -0.00963 0.02811 3.13042 D37 -1.28682 -0.00041 0.15669 -0.11732 0.03936 -1.24746 D38 0.91401 -0.00019 0.16799 -0.11749 0.05050 0.96451 D39 2.94536 0.00049 0.17251 -0.11617 0.05635 3.00172 Item Value Threshold Converged? Maximum Force 0.004763 0.000002 NO RMS Force 0.000918 0.000001 NO Maximum Displacement 0.067029 0.000006 NO RMS Displacement 0.018170 0.000004 NO Predicted change in Energy=-2.083789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243257 0.994830 1.234690 2 1 0 0.844153 1.011602 1.210422 3 1 0 -0.634350 2.013119 1.236704 4 1 0 -0.602722 0.454058 2.110179 5 6 0 -0.233510 -1.137087 -0.009922 6 1 0 -0.586943 -1.634940 0.893006 7 1 0 -0.622639 -1.644828 -0.893473 8 1 0 0.853783 -1.114447 -0.038243 9 6 0 -2.248714 0.287228 -0.016792 10 1 0 -2.606176 1.317612 -0.010618 11 1 0 -2.599972 -0.227916 -0.911751 12 1 0 -2.605861 -0.232495 0.872178 13 6 0 -0.247487 1.012469 -1.242924 14 1 0 -0.680975 2.020635 -1.202520 15 1 0 -0.656341 0.469890 -2.104999 16 7 0 -0.743049 0.284891 -0.002524 17 8 0 1.136829 0.993484 -1.171544 18 1 0 1.527262 1.329444 -1.991379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087809 0.000000 3 H 1.090812 1.785972 0.000000 4 H 1.090014 1.792725 1.787353 0.000000 5 C 2.468649 2.695824 3.411532 2.676357 0.000000 6 H 2.674053 3.025388 3.664521 2.417782 1.089978 7 H 3.411862 3.692488 4.233009 3.664374 1.090817 8 H 2.696832 2.465632 3.690759 3.032710 1.087898 9 C 2.467542 3.405377 2.675093 2.694647 2.467745 10 H 2.690421 3.672784 2.434674 3.042586 3.413955 11 H 3.414150 4.231077 3.674475 3.685940 2.690729 12 H 2.686939 3.683040 3.010402 2.452869 2.687832 13 C 2.477680 2.685253 2.701763 3.417793 2.478120 14 H 2.680273 3.027614 2.439681 3.665277 3.404955 15 H 3.405837 3.679260 3.680900 4.215549 2.674044 16 N 1.511458 2.125690 2.129384 2.124105 1.510531 17 O 2.773914 2.399948 3.158543 3.753228 2.786849 18 H 3.695162 3.289254 3.944680 4.703819 3.620811 6 7 8 9 10 6 H 0.000000 7 H 1.786863 0.000000 8 H 1.792716 1.786769 0.000000 9 C 2.698878 2.673112 3.404503 0.000000 10 H 3.689363 3.672860 4.229301 1.090646 0.000000 11 H 3.047810 2.432657 3.671154 1.090737 1.789061 12 H 2.458316 3.007554 3.684541 1.089924 1.783861 13 C 3.418509 2.706304 2.681011 2.456478 2.678639 14 H 4.214653 3.678930 3.679641 2.620774 2.370922 15 H 3.663764 2.437409 3.010329 2.632418 2.984447 16 N 2.124169 2.128873 2.123510 1.505734 2.130216 17 O 3.760634 3.183353 2.409950 3.646114 3.932289 18 H 4.645118 3.830635 3.200144 4.386708 4.583543 11 12 13 14 15 11 H 0.000000 12 H 1.783945 0.000000 13 C 2.680003 3.403751 0.000000 14 H 2.970366 3.617479 1.098154 0.000000 15 H 2.385052 3.627335 1.097601 1.794404 0.000000 16 N 2.130217 2.121995 1.521034 2.111078 2.112379 17 O 3.939922 4.437066 1.386285 2.088159 2.088288 18 H 4.541479 5.265199 1.952023 2.444658 2.349440 16 17 18 16 N 0.000000 17 O 2.324361 0.000000 18 H 3.193893 0.968214 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): 4.5782883 2.7376224 2.7275077 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 286.0993402780 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= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001141 -0.009020 -0.004672 Rot= 0.999998 0.001654 -0.000628 0.000662 Ang= 0.22 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393224379 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -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 6 0.000287279 0.000429920 0.000625733 2 1 -0.000044955 -0.000016662 -0.000042111 3 1 -0.000049713 -0.000228379 -0.000098607 4 1 0.000015903 0.000037066 -0.000136051 5 6 0.000475483 -0.000804833 0.000062637 6 1 -0.000012704 0.000115733 -0.000083008 7 1 -0.000065739 0.000179051 0.000137805 8 1 -0.000147475 -0.000045028 -0.000009052 9 6 -0.000503969 0.000078249 -0.000180818 10 1 0.000113661 -0.000081442 0.000008482 11 1 0.000112805 0.000045563 0.000093909 12 1 0.000082605 0.000019310 -0.000033754 13 6 -0.000447327 -0.000017748 -0.000499668 14 1 0.000545377 -0.000020294 0.000222218 15 1 0.000359965 -0.000004359 0.000059115 16 7 -0.000476653 0.000008847 -0.000089875 17 8 0.000434388 0.000648639 -0.000581094 18 1 -0.000678934 -0.000343635 0.000544140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804833 RMS 0.000306028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853534 RMS 0.000201276 Search for a local minimum. Step number 25 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 11 12 13 15 14 17 16 18 19 20 22 21 23 24 25 DE= -2.05D-04 DEPred=-2.08D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.2172D-01 4.9601D-01 Trust test= 9.83D-01 RLast= 1.65D-01 DXMaxT set to 2.22D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 1 1 1 1 0 Eigenvalues --- -0.10576 0.00001 0.00055 0.00230 0.00234 Eigenvalues --- 0.00631 0.04791 0.04956 0.05370 0.05759 Eigenvalues --- 0.05816 0.05849 0.05868 0.05883 0.05995 Eigenvalues --- 0.06533 0.07205 0.10497 0.13365 0.13551 Eigenvalues --- 0.14338 0.14659 0.15207 0.15986 0.15998 Eigenvalues --- 0.16002 0.16053 0.16213 0.16414 0.16825 Eigenvalues --- 0.18068 0.22359 0.28467 0.29588 0.31025 Eigenvalues --- 0.33352 0.34140 0.34564 0.34654 0.34678 Eigenvalues --- 0.34730 0.34803 0.34811 0.35104 0.35224 Eigenvalues --- 0.35349 0.42757 0.53151 Eigenvalue 2 is 1.04D-05 Eigenvector: D11 D17 D12 D14 D18 1 0.23887 0.23542 0.23303 0.23281 0.22958 D10 D15 D16 D13 D8 1 0.22765 0.22697 0.22420 0.22158 -0.22010 Use linear search instead of GDIIS. RFO step: Lambda=-1.05782945D-01 EMin=-1.05755553D-01 I= 1 Eig= -1.06D-01 Dot1= -9.43D-04 I= 1 Stepn= -5.54D-01 RXN= 5.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.43D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.54D-01 in eigenvector direction(s). Step.Grad= -1.50D-04. Quartic linear search produced a step of -0.02039. Maximum step size ( 0.222) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12760787 RMS(Int)= 0.01657856 Iteration 2 RMS(Cart)= 0.02074154 RMS(Int)= 0.00315235 Iteration 3 RMS(Cart)= 0.00079867 RMS(Int)= 0.00310160 Iteration 4 RMS(Cart)= 0.00000627 RMS(Int)= 0.00310160 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00310160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 -0.00004 -0.00004 -0.00743 -0.00747 2.04819 R2 2.06134 -0.00020 0.00004 -0.02672 -0.02668 2.03465 R3 2.05983 -0.00013 0.00001 -0.02921 -0.02920 2.03063 R4 2.85624 0.00046 0.00009 0.12054 0.12063 2.97687 R5 2.05976 -0.00012 0.00000 -0.02759 -0.02758 2.03218 R6 2.06135 -0.00017 0.00003 -0.02378 -0.02375 2.03760 R7 2.05583 -0.00015 0.00002 -0.02100 -0.02099 2.03484 R8 2.85449 0.00061 0.00001 0.13120 0.13121 2.98570 R9 2.06102 -0.00011 0.00003 -0.02112 -0.02109 2.03993 R10 2.06119 -0.00014 0.00004 -0.02479 -0.02475 2.03645 R11 2.05966 -0.00006 0.00001 -0.01054 -0.01054 2.04912 R12 2.84543 0.00020 -0.00012 0.05882 0.05870 2.90413 R13 2.07521 -0.00023 -0.00006 -0.04871 -0.04877 2.02644 R14 2.07417 -0.00018 -0.00008 -0.04539 -0.04547 2.02870 R15 2.87434 0.00040 -0.00030 0.11165 0.11135 2.98568 R16 2.61970 -0.00025 0.00038 0.03080 0.03119 2.65088 R17 1.82966 -0.00085 0.00010 -0.10189 -0.10179 1.72787 A1 1.92202 0.00012 0.00003 0.05890 0.05811 1.98014 A2 1.93395 0.00005 0.00013 0.03204 0.03172 1.96567 A3 1.89603 -0.00001 -0.00001 -0.02088 -0.02144 1.87459 A4 1.92134 0.00008 0.00005 0.02892 0.02676 1.94810 A5 1.89804 -0.00021 -0.00004 -0.06997 -0.07130 1.82674 A6 1.89165 -0.00004 -0.00017 -0.03339 -0.03464 1.85701 A7 1.92060 0.00009 0.00006 0.03049 0.02690 1.94750 A8 1.93387 0.00003 0.00011 0.03053 0.03057 1.96444 A9 1.89288 -0.00011 -0.00005 -0.05409 -0.05559 1.83729 A10 1.92318 0.00007 0.00005 0.05381 0.05392 1.97709 A11 1.89844 -0.00022 -0.00002 -0.07331 -0.07474 1.82370 A12 1.89407 0.00013 -0.00016 0.00828 0.00810 1.90217 A13 1.92334 0.00008 -0.00003 0.02735 0.02704 1.95038 A14 1.91610 0.00007 0.00000 0.01980 0.01943 1.93553 A15 1.90620 -0.00009 0.00003 -0.02579 -0.02606 1.88014 A16 1.91611 0.00007 0.00000 0.02055 0.02027 1.93638 A17 1.90611 -0.00007 0.00001 -0.02164 -0.02189 1.88422 A18 1.89568 -0.00007 -0.00001 -0.02148 -0.02180 1.87388 A19 1.91312 0.00025 0.00003 0.11980 0.11115 2.02427 A20 1.85515 -0.00007 0.00031 -0.03534 -0.02555 1.82959 A21 1.98762 -0.00047 0.00004 -0.18171 -0.18280 1.80482 A22 1.85739 -0.00001 0.00010 -0.01724 -0.01305 1.84434 A23 1.98848 -0.00028 -0.00036 -0.12753 -0.13452 1.85396 A24 1.85126 0.00065 -0.00009 0.26349 0.26702 2.11828 A25 1.91201 -0.00002 -0.00004 0.01627 0.01634 1.92836 A26 1.91525 0.00007 -0.00008 0.01210 0.01167 1.92692 A27 1.91253 -0.00006 0.00022 -0.02484 -0.02478 1.88774 A28 1.91636 -0.00003 -0.00005 -0.00755 -0.00758 1.90878 A29 1.91389 0.00012 -0.00006 0.02475 0.02476 1.93866 A30 1.89370 -0.00008 0.00001 -0.02109 -0.02105 1.87265 A31 1.93299 -0.00067 -0.00032 -0.18000 -0.18032 1.75267 D1 1.06873 0.00006 0.00040 0.00156 0.00169 1.07042 D2 -3.10932 0.00005 0.00027 0.01001 0.01028 -3.09903 D3 -1.03168 -0.00005 0.00036 -0.02355 -0.02325 -1.05494 D4 -3.12249 0.00007 0.00041 0.01957 0.01941 -3.10308 D5 -1.01735 0.00006 0.00028 0.02803 0.02800 -0.98935 D6 1.06028 -0.00004 0.00037 -0.00553 -0.00553 1.05475 D7 -1.03389 0.00002 0.00035 -0.00530 -0.00459 -1.03848 D8 1.07124 0.00002 0.00021 0.00316 0.00400 1.07525 D9 -3.13430 -0.00008 0.00031 -0.03041 -0.02953 3.11935 D10 1.02731 0.00005 -0.00004 0.02138 0.02008 1.04739 D11 -1.07715 0.00000 0.00011 0.00096 0.00007 -1.07708 D12 3.12689 0.00004 0.00018 0.01628 0.01554 -3.14075 D13 3.11596 -0.00003 0.00000 -0.01571 -0.01482 3.10114 D14 1.01149 -0.00009 0.00015 -0.03613 -0.03482 0.97667 D15 -1.06765 -0.00004 0.00021 -0.02080 -0.01935 -1.08700 D16 -1.07478 0.00000 -0.00004 0.01136 0.01108 -1.06370 D17 3.10394 -0.00005 0.00011 -0.00905 -0.00893 3.09502 D18 1.02480 -0.00001 0.00017 0.00627 0.00654 1.03134 D19 1.03840 -0.00003 0.00026 -0.02405 -0.02385 1.01456 D20 3.14091 -0.00003 0.00013 -0.00111 -0.00101 3.13990 D21 -1.05078 0.00005 0.00003 0.01173 0.01192 -1.03886 D22 -3.14031 -0.00003 0.00024 -0.01958 -0.01942 3.12346 D23 -1.03780 -0.00003 0.00011 0.00337 0.00342 -1.03439 D24 1.05370 0.00006 0.00001 0.01620 0.01635 1.07004 D25 -1.05097 -0.00003 0.00024 -0.02015 -0.02000 -1.07098 D26 1.05154 -0.00003 0.00011 0.00280 0.00283 1.05436 D27 -3.14015 0.00006 0.00001 0.01564 0.01576 -3.12439 D28 -1.08179 0.00017 -0.00078 0.08892 0.08659 -0.99520 D29 3.10213 0.00015 -0.00083 0.06900 0.06685 -3.11420 D30 1.00909 0.00016 -0.00074 0.07629 0.07450 1.08359 D31 -3.12017 -0.00007 -0.00102 -0.02329 -0.02217 3.14085 D32 1.06375 -0.00009 -0.00107 -0.04322 -0.04191 1.02184 D33 -1.02928 -0.00008 -0.00098 -0.03593 -0.03427 -1.06355 D34 1.03954 -0.00008 -0.00062 -0.00378 -0.00573 1.03381 D35 -1.05973 -0.00010 -0.00067 -0.02371 -0.02547 -1.08520 D36 3.13042 -0.00009 -0.00057 -0.01642 -0.01782 3.11259 D37 -1.24746 0.00007 -0.00080 0.00200 -0.01609 -1.26356 D38 0.96451 -0.00025 -0.00103 -0.10289 -0.08871 0.87580 D39 3.00172 0.00000 -0.00115 -0.02447 -0.02353 2.97818 Item Value Threshold Converged? Maximum Force 0.000854 0.000002 NO RMS Force 0.000201 0.000001 NO Maximum Displacement 0.572247 0.000006 NO RMS Displacement 0.141442 0.000004 NO Predicted change in Energy=-1.665919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235279 1.004322 1.329693 2 1 0 0.848396 0.985603 1.323214 3 1 0 -0.647299 1.995055 1.240510 4 1 0 -0.652849 0.475802 2.166945 5 6 0 -0.240998 -1.253185 0.055471 6 1 0 -0.675251 -1.680646 0.941557 7 1 0 -0.661170 -1.683547 -0.839440 8 1 0 0.835483 -1.272912 0.072280 9 6 0 -2.260939 0.288259 -0.054253 10 1 0 -2.563851 1.324335 -0.063111 11 1 0 -2.552654 -0.220791 -0.958179 12 1 0 -2.650178 -0.221056 0.820331 13 6 0 -0.162255 1.014743 -1.224473 14 1 0 -0.525848 2.018409 -1.122599 15 1 0 -0.518954 0.469643 -2.077774 16 7 0 -0.727349 0.249950 0.037280 17 8 0 1.216584 1.186264 -1.417338 18 1 0 1.224442 1.517299 -2.269624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083855 0.000000 3 H 1.076692 1.806360 0.000000 4 H 1.074565 1.795971 1.779450 0.000000 5 C 2.592298 2.793943 3.481445 2.759953 0.000000 6 H 2.748323 3.094519 3.687945 2.480393 1.075383 7 H 3.480110 3.752362 4.225932 3.701515 1.078250 8 H 2.813079 2.581839 3.773992 3.108175 1.076792 9 C 2.555652 3.471551 2.682052 2.748609 2.543276 10 H 2.732134 3.698657 2.412978 3.056973 3.471789 11 H 3.479294 4.269342 3.657129 3.723024 2.727101 12 H 2.755493 3.734828 3.016493 2.507650 2.730284 13 C 2.555231 2.740980 2.696743 3.468841 2.605370 14 H 2.669557 2.989521 2.366343 3.635500 3.488884 15 H 3.460807 3.701700 3.654363 4.246835 2.756108 16 N 1.575291 2.162818 2.121217 2.142903 1.579963 17 O 3.112424 2.772445 3.345498 4.104463 3.200722 18 H 3.917781 3.651382 4.006582 4.928699 3.902456 6 7 8 9 10 6 H 0.000000 7 H 1.781055 0.000000 8 H 1.790030 1.799951 0.000000 9 C 2.717100 2.657781 3.470028 0.000000 10 H 3.688642 3.642834 4.280128 1.079485 0.000000 11 H 3.043816 2.394048 3.694357 1.077641 1.785690 12 H 2.458747 2.974874 3.716963 1.084347 1.782178 13 C 3.495708 2.770909 2.812546 2.510312 2.685567 14 H 4.238640 3.715235 3.756827 2.673074 2.399522 15 H 3.710058 2.487956 3.081190 2.676200 2.995158 16 N 2.132518 2.124013 2.182379 1.536797 2.130052 17 O 4.166845 3.477893 2.900301 3.841560 4.018044 18 H 4.913997 3.980751 3.663479 4.308862 4.388291 11 12 13 14 15 11 H 0.000000 12 H 1.781183 0.000000 13 C 2.703971 3.449375 0.000000 14 H 3.024730 3.647322 1.072345 0.000000 15 H 2.422008 3.663086 1.073541 1.819639 0.000000 16 N 2.131730 2.128917 1.579955 2.124468 2.136620 17 O 4.049417 4.683969 1.402788 1.953307 1.990431 18 H 4.359736 5.251893 1.807714 2.151812 2.042993 16 17 18 16 N 0.000000 17 O 2.602205 0.000000 18 H 3.276807 0.914351 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): 4.3040906 2.4303776 2.4225031 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 277.3296762124 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= 4.89D-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= 0.051107 0.032703 -0.038652 Rot= 0.999967 -0.000619 -0.005399 -0.006046 Ang= -0.93 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.362967068 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0095 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 6 -0.010283441 -0.019687284 -0.032840990 2 1 0.002870969 0.002090612 0.000689858 3 1 0.000749311 0.009997879 0.003878580 4 1 -0.002076675 -0.003489378 0.009899705 5 6 -0.015978597 0.038829947 -0.002498997 6 1 -0.001686931 -0.007230323 0.007308602 7 1 0.000919158 -0.008058556 -0.005697715 8 1 0.007795867 0.000556815 -0.001166092 9 6 0.026272724 -0.000031899 0.004997623 10 1 -0.004264119 0.006067418 -0.000712659 11 1 -0.004135384 -0.003147582 -0.006799851 12 1 -0.002139484 -0.001512083 0.002657178 13 6 0.000058030 0.000891229 0.005764352 14 1 -0.024644617 0.008541681 0.000807218 15 1 -0.019273419 -0.005285529 -0.007315972 16 7 0.034143660 -0.000138006 0.000578262 17 8 -0.002695570 -0.041262971 0.081145001 18 1 0.014368516 0.022868030 -0.060694104 ------------------------------------------------------------------- Cartesian Forces: Max 0.081145001 RMS 0.019125864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065931122 RMS 0.013284829 Search for a local minimum. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98667. Iteration 1 RMS(Cart)= 0.11020202 RMS(Int)= 0.01422914 Iteration 2 RMS(Cart)= 0.03566740 RMS(Int)= 0.00104563 Iteration 3 RMS(Cart)= 0.00140999 RMS(Int)= 0.00004024 Iteration 4 RMS(Cart)= 0.00000342 RMS(Int)= 0.00004017 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04819 0.00283 0.00737 0.00000 0.00737 2.05556 R2 2.03465 0.00859 0.02633 0.00000 0.02633 2.06098 R3 2.03063 0.01024 0.02881 0.00000 0.02881 2.05944 R4 2.97687 -0.02311 -0.11902 0.00000 -0.11902 2.85785 R5 2.03218 0.00958 0.02721 0.00000 0.02721 2.05939 R6 2.03760 0.00759 0.02343 0.00000 0.02343 2.06103 R7 2.03484 0.00777 0.02071 0.00000 0.02071 2.05555 R8 2.98570 -0.02570 -0.12946 0.00000 -0.12946 2.85624 R9 2.03993 0.00703 0.02081 0.00000 0.02081 2.06074 R10 2.03645 0.00831 0.02442 0.00000 0.02442 2.06086 R11 2.04912 0.00362 0.01040 0.00000 0.01040 2.05952 R12 2.90413 -0.01568 -0.05792 0.00000 -0.05792 2.84621 R13 2.02644 0.01643 0.04812 0.00000 0.04812 2.07456 R14 2.02870 0.01490 0.04486 0.00000 0.04486 2.07356 R15 2.98568 -0.03415 -0.10986 0.00000 -0.10986 2.87582 R16 2.65088 0.00641 -0.03077 0.00000 -0.03077 2.62011 R17 1.72787 0.06498 0.10043 0.00000 0.10043 1.82830 A1 1.98014 -0.00497 -0.05734 0.00000 -0.05733 1.92281 A2 1.96567 -0.00236 -0.03130 0.00000 -0.03129 1.93438 A3 1.87459 0.00029 0.02115 0.00000 0.02116 1.89575 A4 1.94810 -0.00371 -0.02640 0.00000 -0.02637 1.92173 A5 1.82674 0.00889 0.07035 0.00000 0.07037 1.89711 A6 1.85701 0.00359 0.03418 0.00000 0.03420 1.89121 A7 1.94750 -0.00398 -0.02655 0.00000 -0.02650 1.92100 A8 1.96444 -0.00176 -0.03016 0.00000 -0.03016 1.93427 A9 1.83729 0.00588 0.05485 0.00000 0.05487 1.89216 A10 1.97709 -0.00384 -0.05320 0.00000 -0.05320 1.92389 A11 1.82370 0.00919 0.07375 0.00000 0.07377 1.89747 A12 1.90217 -0.00390 -0.00799 0.00000 -0.00800 1.89418 A13 1.95038 -0.00254 -0.02668 0.00000 -0.02667 1.92371 A14 1.93553 -0.00154 -0.01917 0.00000 -0.01917 1.91636 A15 1.88014 0.00303 0.02571 0.00000 0.02571 1.90586 A16 1.93638 -0.00132 -0.02000 0.00000 -0.02000 1.91639 A17 1.88422 0.00224 0.02160 0.00000 0.02160 1.90582 A18 1.87388 0.00051 0.02151 0.00000 0.02151 1.89539 A19 2.02427 -0.00827 -0.10967 0.00000 -0.10955 1.91472 A20 1.82959 0.00389 0.02521 0.00000 0.02508 1.85467 A21 1.80482 0.03150 0.18036 0.00000 0.18040 1.98523 A22 1.84434 0.00646 0.01288 0.00000 0.01281 1.85714 A23 1.85396 0.02859 0.13272 0.00000 0.13284 1.98680 A24 2.11828 -0.06593 -0.26346 0.00000 -0.26354 1.85474 A25 1.92836 -0.00115 -0.01612 0.00000 -0.01613 1.91223 A26 1.92692 -0.00055 -0.01152 0.00000 -0.01151 1.91541 A27 1.88774 0.00191 0.02445 0.00000 0.02446 1.91220 A28 1.90878 0.00226 0.00748 0.00000 0.00748 1.91625 A29 1.93866 -0.00224 -0.02443 0.00000 -0.02443 1.91422 A30 1.87265 -0.00023 0.02077 0.00000 0.02077 1.89342 A31 1.75267 0.02374 0.17792 0.00000 0.17792 1.93059 D1 1.07042 -0.00111 -0.00167 0.00000 -0.00167 1.06876 D2 -3.09903 0.00059 -0.01015 0.00000 -0.01015 -3.10918 D3 -1.05494 0.00113 0.02294 0.00000 0.02294 -1.03199 D4 -3.10308 -0.00209 -0.01915 0.00000 -0.01915 -3.12222 D5 -0.98935 -0.00038 -0.02763 0.00000 -0.02763 -1.01698 D6 1.05475 0.00016 0.00546 0.00000 0.00546 1.06021 D7 -1.03848 -0.00045 0.00453 0.00000 0.00452 -1.03396 D8 1.07525 0.00126 -0.00395 0.00000 -0.00396 1.07129 D9 3.11935 0.00180 0.02914 0.00000 0.02913 -3.13471 D10 1.04739 -0.00108 -0.01981 0.00000 -0.01980 1.02760 D11 -1.07708 -0.00113 -0.00007 0.00000 -0.00006 -1.07714 D12 -3.14075 -0.00090 -0.01533 0.00000 -0.01532 3.12711 D13 3.10114 0.00108 0.01462 0.00000 0.01461 3.11575 D14 0.97667 0.00103 0.03436 0.00000 0.03435 1.01101 D15 -1.08700 0.00126 0.01910 0.00000 0.01908 -1.06792 D16 -1.06370 -0.00027 -0.01094 0.00000 -0.01093 -1.07463 D17 3.09502 -0.00032 0.00881 0.00000 0.00881 3.10382 D18 1.03134 -0.00010 -0.00646 0.00000 -0.00646 1.02488 D19 1.01456 0.00078 0.02353 0.00000 0.02353 1.03809 D20 3.13990 0.00047 0.00100 0.00000 0.00100 3.14090 D21 -1.03886 -0.00108 -0.01176 0.00000 -0.01176 -1.05062 D22 3.12346 0.00075 0.01916 0.00000 0.01916 -3.14057 D23 -1.03439 0.00043 -0.00337 0.00000 -0.00337 -1.03776 D24 1.07004 -0.00112 -0.01613 0.00000 -0.01613 1.05391 D25 -1.07098 0.00069 0.01974 0.00000 0.01974 -1.05124 D26 1.05436 0.00037 -0.00279 0.00000 -0.00279 1.05158 D27 -3.12439 -0.00118 -0.01555 0.00000 -0.01555 -3.13994 D28 -0.99520 -0.00383 -0.08544 0.00000 -0.08542 -1.08062 D29 -3.11420 -0.00226 -0.06596 0.00000 -0.06595 3.10303 D30 1.08359 -0.00358 -0.07350 0.00000 -0.07350 1.01009 D31 3.14085 0.00051 0.02188 0.00000 0.02185 -3.12048 D32 1.02184 0.00207 0.04135 0.00000 0.04132 1.06317 D33 -1.06355 0.00076 0.03381 0.00000 0.03378 -1.02977 D34 1.03381 0.00142 0.00565 0.00000 0.00567 1.03948 D35 -1.08520 0.00299 0.02513 0.00000 0.02514 -1.06006 D36 3.11259 0.00168 0.01759 0.00000 0.01760 3.13019 D37 -1.26356 -0.00997 0.01588 0.00000 0.01608 -1.24747 D38 0.87580 0.00966 0.08753 0.00000 0.08735 0.96315 D39 2.97818 -0.00233 0.02322 0.00000 0.02319 3.00137 Item Value Threshold Converged? Maximum Force 0.065931 0.000002 NO RMS Force 0.013285 0.000001 NO Maximum Displacement 0.564023 0.000006 NO RMS Displacement 0.139517 0.000004 NO Predicted change in Energy=-1.754308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242853 0.994870 1.235931 2 1 0 0.844505 1.011376 1.211539 3 1 0 -0.634451 2.012765 1.236972 4 1 0 -0.602721 0.454115 2.111009 5 6 0 -0.233318 -1.138591 -0.009291 6 1 0 -0.587480 -1.635701 0.893526 7 1 0 -0.623115 -1.645334 -0.892913 8 1 0 0.853841 -1.116322 -0.037366 9 6 0 -2.248912 0.286916 -0.016701 10 1 0 -2.605837 1.317329 -0.010534 11 1 0 -2.599586 -0.228110 -0.911744 12 1 0 -2.606106 -0.232821 0.872151 13 6 0 -0.246914 1.012659 -1.242732 14 1 0 -0.679677 2.020714 -1.201133 15 1 0 -0.655270 0.469987 -2.104576 16 7 0 -0.742838 0.284377 -0.001927 17 8 0 1.137851 0.996347 -1.175232 18 1 0 1.522910 1.332972 -1.996488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087757 0.000000 3 H 1.090624 1.786264 0.000000 4 H 1.089808 1.792777 1.787271 0.000000 5 C 2.470288 2.697126 3.412495 2.677470 0.000000 6 H 2.675054 3.026340 3.664897 2.418643 1.089784 7 H 3.412807 3.693337 4.232992 3.664921 1.090650 8 H 2.698361 2.467174 3.691901 3.033704 1.087750 9 C 2.468716 3.406265 2.675207 2.695375 2.468753 10 H 2.690976 3.673137 2.434392 3.042788 3.414731 11 H 3.415023 4.231598 3.674269 3.686453 2.691211 12 H 2.687848 3.683739 3.010510 2.453610 2.688398 13 C 2.478730 2.686009 2.701726 3.418500 2.479805 14 H 2.680010 3.027026 2.438538 3.664756 3.406013 15 H 3.406549 3.679545 3.680563 4.215943 2.675029 16 N 1.512308 2.126190 2.129305 2.124368 1.511457 17 O 2.778498 2.404778 3.161153 3.758056 2.792397 18 H 3.698751 3.294707 3.946085 4.707677 3.625177 6 7 8 9 10 6 H 0.000000 7 H 1.786820 0.000000 8 H 1.792685 1.786956 0.000000 9 C 2.699135 2.672930 3.405375 0.000000 10 H 3.689374 3.672486 4.229982 1.090497 0.000000 11 H 3.047767 2.432142 3.671459 1.090563 1.789023 12 H 2.458330 3.007141 3.684974 1.089849 1.783844 13 C 3.419561 2.707181 2.682746 2.457203 2.678740 14 H 4.214910 3.679417 3.680628 2.621342 2.371153 15 H 3.664305 2.437980 3.011171 2.632951 2.984579 16 N 2.124305 2.128844 2.124288 1.506148 2.130218 17 O 3.766192 3.187348 2.416355 3.649061 3.933795 18 H 4.649618 3.833224 3.207000 4.386391 4.581573 11 12 13 14 15 11 H 0.000000 12 H 1.783913 0.000000 13 C 2.680322 3.404370 0.000000 14 H 2.971028 3.617742 1.097810 0.000000 15 H 2.385488 3.627755 1.097280 1.794870 0.000000 16 N 2.130240 2.122092 1.521819 2.111149 2.112642 17 O 3.941719 4.440703 1.386505 2.086481 2.087107 18 H 4.539672 5.265887 1.950135 2.440690 2.345398 16 17 18 16 N 0.000000 17 O 2.328205 0.000000 18 H 3.195535 0.967496 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): 4.5742731 2.7329681 2.7231085 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 285.9683480725 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= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000916 0.000561 -0.000885 Rot= 1.000000 -0.000055 -0.000227 -0.000163 Ang= -0.03 deg. B after Tr= -0.050976 -0.031496 0.037277 Rot= 0.999969 0.000565 0.005175 0.005886 Ang= 0.90 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393230368 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -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 6 0.000108023 0.000127460 0.000092449 2 1 0.000009200 0.000014844 -0.000046299 3 1 -0.000029453 -0.000101380 -0.000037117 4 1 0.000002118 -0.000008788 -0.000005264 5 6 0.000213289 -0.000166206 0.000018898 6 1 -0.000015577 0.000015260 0.000009205 7 1 -0.000041997 0.000068775 0.000068456 8 1 -0.000024915 -0.000016340 -0.000040187 9 6 -0.000114371 0.000087979 -0.000132823 10 1 0.000051510 -0.000006091 0.000001922 11 1 0.000051813 0.000005063 0.000010073 12 1 0.000055719 -0.000001394 0.000003003 13 6 -0.000345397 -0.000022874 -0.000377826 14 1 0.000228751 0.000067201 0.000174654 15 1 0.000113483 -0.000032562 -0.000040907 16 7 0.000128996 0.000024757 -0.000126363 17 8 -0.000159328 0.000081564 0.000439637 18 1 -0.000231864 -0.000137268 -0.000011514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439637 RMS 0.000127885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589820 RMS 0.000111867 Search for a local minimum. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 27 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00137 0.00000 0.00229 0.00233 0.00585 Eigenvalues --- 0.04220 0.04663 0.04962 0.05304 0.05754 Eigenvalues --- 0.05832 0.05860 0.05874 0.05889 0.06024 Eigenvalues --- 0.06529 0.09742 0.12959 0.13394 0.14035 Eigenvalues --- 0.14413 0.14610 0.15589 0.15946 0.15997 Eigenvalues --- 0.16000 0.16020 0.16139 0.16511 0.17755 Eigenvalues --- 0.17891 0.27778 0.29325 0.30845 0.32336 Eigenvalues --- 0.33485 0.34175 0.34570 0.34653 0.34688 Eigenvalues --- 0.34791 0.34811 0.34882 0.35006 0.35134 Eigenvalues --- 0.35730 0.42267 0.50983 RFO step: Lambda=-1.39503896D-03 EMin=-1.36756420D-03 I= 1 Eig= -1.37D-03 Dot1= -1.08D-04 I= 1 Stepn= -5.54D-01 RXN= 5.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.08D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.54D-01 in eigenvector direction(s). Step.Grad= -9.02D-06. Quartic linear search produced a step of -0.02723. Iteration 1 RMS(Cart)= 0.05370485 RMS(Int)= 0.00707201 Iteration 2 RMS(Cart)= 0.00656680 RMS(Int)= 0.00011862 Iteration 3 RMS(Cart)= 0.00011190 RMS(Int)= 0.00002691 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 0.00001 0.00000 0.00166 0.00167 2.05723 R2 2.06098 -0.00008 0.00001 0.00109 0.00110 2.06208 R3 2.05944 0.00000 0.00001 0.00031 0.00032 2.05976 R4 2.85785 0.00005 -0.00004 -0.00396 -0.00400 2.85385 R5 2.05939 0.00001 0.00001 0.00053 0.00054 2.05993 R6 2.06103 -0.00007 0.00001 -0.00025 -0.00024 2.06079 R7 2.05555 -0.00002 0.00001 -0.00083 -0.00082 2.05473 R8 2.85624 0.00014 -0.00005 -0.00507 -0.00512 2.85112 R9 2.06074 -0.00002 0.00001 0.00085 0.00085 2.06159 R10 2.06086 -0.00003 0.00001 -0.00021 -0.00020 2.06066 R11 2.05952 -0.00001 0.00000 0.00002 0.00003 2.05954 R12 2.84621 -0.00004 -0.00002 -0.00536 -0.00538 2.84083 R13 2.07456 -0.00002 0.00002 -0.00167 -0.00165 2.07291 R14 2.07356 0.00001 0.00002 -0.00397 -0.00396 2.06960 R15 2.87582 -0.00030 -0.00004 0.03033 0.03029 2.90611 R16 2.62011 -0.00037 -0.00001 -0.02013 -0.02014 2.59997 R17 1.82830 -0.00013 0.00004 -0.00193 -0.00189 1.82641 A1 1.92281 0.00005 -0.00002 0.00209 0.00207 1.92487 A2 1.93438 0.00003 -0.00001 0.00136 0.00135 1.93573 A3 1.89575 -0.00003 0.00001 -0.00016 -0.00015 1.89560 A4 1.92173 0.00003 -0.00001 0.00282 0.00280 1.92453 A5 1.89711 -0.00009 0.00003 -0.00312 -0.00310 1.89401 A6 1.89121 0.00001 0.00001 -0.00322 -0.00322 1.88799 A7 1.92100 0.00003 -0.00001 0.00117 0.00114 1.92214 A8 1.93427 0.00002 -0.00001 0.00130 0.00129 1.93556 A9 1.89216 -0.00002 0.00002 -0.00565 -0.00564 1.88652 A10 1.92389 0.00002 -0.00002 0.00453 0.00452 1.92841 A11 1.89747 -0.00010 0.00003 -0.00320 -0.00318 1.89428 A12 1.89418 0.00005 0.00000 0.00158 0.00158 1.89576 A13 1.92371 0.00005 -0.00001 0.00597 0.00596 1.92967 A14 1.91636 0.00005 -0.00001 0.00362 0.00358 1.91995 A15 1.90586 -0.00005 0.00001 -0.00208 -0.00208 1.90378 A16 1.91639 0.00005 -0.00001 0.00368 0.00366 1.92004 A17 1.90582 -0.00004 0.00001 -0.00150 -0.00150 1.90432 A18 1.89539 -0.00006 0.00001 -0.01000 -0.01001 1.88538 A19 1.91472 0.00006 -0.00004 0.01188 0.01186 1.92658 A20 1.85467 0.00016 0.00001 -0.00575 -0.00586 1.84881 A21 1.98523 0.00001 0.00007 -0.01067 -0.01073 1.97450 A22 1.85714 0.00021 0.00001 0.00729 0.00732 1.86446 A23 1.98680 0.00014 0.00005 0.00726 0.00734 1.99414 A24 1.85474 -0.00059 -0.00009 -0.01072 -0.01089 1.84385 A25 1.91223 -0.00003 -0.00001 0.00090 0.00090 1.91313 A26 1.91541 0.00006 0.00000 0.00166 0.00162 1.91702 A27 1.91220 -0.00005 0.00001 -0.00751 -0.00750 1.90469 A28 1.91625 0.00002 0.00000 0.00412 0.00412 1.92038 A29 1.91422 0.00005 -0.00001 0.00647 0.00647 1.92069 A30 1.89342 -0.00005 0.00001 -0.00571 -0.00572 1.88770 A31 1.93059 -0.00036 0.00007 -0.01550 -0.01543 1.91516 D1 1.06876 0.00002 0.00000 0.08052 0.08052 1.14928 D2 -3.10918 0.00006 0.00000 0.08720 0.08720 -3.02198 D3 -1.03199 0.00001 0.00001 0.07667 0.07667 -0.95532 D4 -3.12222 0.00000 -0.00001 0.08113 0.08112 -3.04110 D5 -1.01698 0.00005 -0.00001 0.08781 0.08780 -0.92917 D6 1.06021 0.00000 0.00000 0.07727 0.07727 1.13748 D7 -1.03396 -0.00001 0.00000 0.08086 0.08087 -0.95309 D8 1.07129 0.00004 0.00000 0.08754 0.08755 1.15884 D9 -3.13471 -0.00002 0.00001 0.07701 0.07702 -3.05769 D10 1.02760 0.00005 -0.00001 -0.09192 -0.09193 0.93566 D11 -1.07714 -0.00002 0.00000 -0.09710 -0.09710 -1.17424 D12 3.12711 -0.00001 -0.00001 -0.09657 -0.09659 3.03052 D13 3.11575 0.00001 0.00001 -0.09563 -0.09562 3.02013 D14 1.01101 -0.00006 0.00001 -0.10082 -0.10079 0.91023 D15 -1.06792 -0.00004 0.00001 -0.10029 -0.10028 -1.16820 D16 -1.07463 0.00001 0.00000 -0.09110 -0.09111 -1.16574 D17 3.10382 -0.00006 0.00000 -0.09629 -0.09628 3.00755 D18 1.02488 -0.00004 0.00000 -0.09576 -0.09577 0.92912 D19 1.03809 -0.00003 0.00001 -0.01429 -0.01428 1.02381 D20 3.14090 -0.00001 0.00000 -0.00955 -0.00953 3.13137 D21 -1.05062 0.00003 0.00000 -0.00270 -0.00270 -1.05332 D22 -3.14057 -0.00003 0.00001 -0.00917 -0.00918 3.13344 D23 -1.03776 -0.00001 0.00000 -0.00443 -0.00443 -1.04218 D24 1.05391 0.00004 -0.00001 0.00241 0.00240 1.05631 D25 -1.05124 -0.00003 0.00001 -0.01152 -0.01152 -1.06275 D26 1.05158 -0.00001 0.00000 -0.00677 -0.00677 1.04481 D27 -3.13994 0.00003 -0.00001 0.00007 0.00006 -3.13988 D28 -1.08062 0.00013 -0.00003 0.02031 0.02023 -1.06039 D29 3.10303 0.00017 -0.00002 0.01986 0.01980 3.12283 D30 1.01009 0.00014 -0.00003 0.01448 0.01444 1.02453 D31 -3.12048 -0.00011 0.00001 0.00597 0.00596 -3.11453 D32 1.06317 -0.00007 0.00002 0.00552 0.00553 1.06870 D33 -1.02977 -0.00010 0.00001 0.00014 0.00017 -1.02960 D34 1.03948 -0.00007 0.00000 -0.00069 -0.00067 1.03881 D35 -1.06006 -0.00004 0.00001 -0.00115 -0.00110 -1.06115 D36 3.13019 -0.00006 0.00001 -0.00652 -0.00646 3.12373 D37 -1.24747 -0.00020 0.00000 -0.24137 -0.24129 -1.48876 D38 0.96315 0.00001 0.00004 -0.22771 -0.22768 0.73547 D39 3.00137 -0.00003 0.00001 -0.22168 -0.22173 2.77964 Item Value Threshold Converged? Maximum Force 0.000590 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.287051 0.000006 NO RMS Displacement 0.056813 0.000004 NO Predicted change in Energy=-3.182573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258460 0.993367 1.243402 2 1 0 0.824667 1.087700 1.187989 3 1 0 -0.722570 1.980102 1.284462 4 1 0 -0.553541 0.400989 2.109469 5 6 0 -0.230315 -1.132409 -0.008400 6 1 0 -0.512274 -1.600980 0.934570 7 1 0 -0.690177 -1.662459 -0.843155 8 1 0 0.850817 -1.108779 -0.121774 9 6 0 -2.247718 0.288654 -0.032399 10 1 0 -2.602885 1.320016 -0.014613 11 1 0 -2.585634 -0.217226 -0.937380 12 1 0 -2.605572 -0.244151 0.848432 13 6 0 -0.236500 1.039256 -1.239602 14 1 0 -0.663053 2.047800 -1.175088 15 1 0 -0.632506 0.512823 -2.114519 16 7 0 -0.744788 0.285880 0.000977 17 8 0 1.136046 1.025893 -1.145296 18 1 0 1.524491 1.181071 -2.016583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088638 0.000000 3 H 1.091206 1.788751 0.000000 4 H 1.089980 1.794479 1.789638 0.000000 5 C 2.467129 2.733718 3.406102 2.634607 0.000000 6 H 2.624963 3.013408 3.604274 2.321631 1.090069 7 H 3.404924 3.739474 4.218536 3.604785 1.090523 8 H 2.741025 2.557475 3.740886 3.038103 1.087317 9 C 2.466057 3.401084 2.630816 2.733213 2.467775 10 H 2.680603 3.639827 2.378843 3.091302 3.412261 11 H 3.411317 4.224947 3.638109 3.714146 2.692229 12 H 2.682609 3.695357 2.946713 2.493442 2.676754 13 C 2.483525 2.649834 2.737216 3.424059 2.496403 14 H 2.669198 2.952835 2.461201 3.675907 3.414990 15 H 3.412692 3.655187 3.703254 4.226206 2.702644 16 N 1.510190 2.124877 2.125609 2.120275 1.508747 17 O 2.766149 2.354781 3.204480 3.720041 2.796022 18 H 3.720436 3.281425 4.072423 4.685195 3.530486 6 7 8 9 10 6 H 0.000000 7 H 1.787661 0.000000 8 H 1.793361 1.789305 0.000000 9 C 2.741807 2.624900 3.400253 0.000000 10 H 3.715349 3.638694 4.223575 1.090949 0.000000 11 H 3.117337 2.385442 3.642702 1.090455 1.793017 12 H 2.496057 2.922636 3.692629 1.089864 1.786469 13 C 3.431315 2.768078 2.654402 2.462872 2.679404 14 H 4.217461 3.725176 3.655853 2.628972 2.374725 15 H 3.712083 2.520227 2.966626 2.644690 2.990579 16 N 2.117994 2.124045 2.122757 1.503302 2.126548 17 O 3.734067 3.263987 2.384486 3.637570 3.917213 18 H 4.538449 3.790428 3.047548 4.354647 4.589382 11 12 13 14 15 11 H 0.000000 12 H 1.786126 0.000000 13 C 2.681141 3.408742 0.000000 14 H 2.980464 3.622299 1.096937 0.000000 15 H 2.394439 3.639379 1.095186 1.799894 0.000000 16 N 2.126580 2.112257 1.537845 2.119946 2.130594 17 O 3.929310 4.425796 1.375847 2.069285 2.080964 18 H 4.473593 5.224652 1.930000 2.498936 2.260261 16 17 18 16 N 0.000000 17 O 2.323596 0.000000 18 H 3.165682 0.966494 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): 4.5693205 2.7425647 2.7289535 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 286.1936848258 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= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000667 0.015186 0.008854 Rot= 0.999992 -0.002201 0.002777 -0.001680 Ang= -0.45 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392809845 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0095 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 6 0.000172875 0.000812591 0.000025843 2 1 -0.000369482 -0.000487222 0.000499425 3 1 0.000700928 -0.000253700 0.000304310 4 1 -0.000045584 0.000834241 0.000290421 5 6 -0.001003259 0.000004996 -0.000603227 6 1 0.000090386 -0.000763967 -0.000691494 7 1 0.000557545 -0.000412169 -0.000154289 8 1 0.000360558 0.000132945 0.000560378 9 6 0.000314921 -0.000718380 0.001720164 10 1 -0.000374615 -0.000633807 -0.000185586 11 1 -0.000486391 0.000155519 0.000169450 12 1 -0.001439543 0.000178519 -0.000205409 13 6 -0.005201090 -0.002651063 0.007640868 14 1 -0.001577461 -0.000110962 -0.000123690 15 1 -0.000706215 -0.000579027 -0.000236378 16 7 -0.000435719 0.003464081 -0.005409828 17 8 0.006913879 0.001376799 -0.003604798 18 1 0.002528268 -0.000349393 0.000003840 ------------------------------------------------------------------- Cartesian Forces: Max 0.007640868 RMS 0.002015074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009161830 RMS 0.001471199 Search for a local minimum. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 28 27 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89742. Iteration 1 RMS(Cart)= 0.05081694 RMS(Int)= 0.00367582 Iteration 2 RMS(Cart)= 0.00318859 RMS(Int)= 0.00002083 Iteration 3 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 -0.00043 -0.00149 0.00000 -0.00149 2.05573 R2 2.06208 -0.00052 -0.00099 0.00000 -0.00099 2.06109 R3 2.05976 -0.00021 -0.00029 0.00000 -0.00029 2.05947 R4 2.85385 0.00149 0.00359 0.00000 0.00359 2.85744 R5 2.05993 -0.00029 -0.00048 0.00000 -0.00048 2.05945 R6 2.06079 0.00008 0.00021 0.00000 0.00021 2.06100 R7 2.05473 0.00030 0.00073 0.00000 0.00073 2.05547 R8 2.85112 0.00098 0.00460 0.00000 0.00460 2.85571 R9 2.06159 -0.00048 -0.00077 0.00000 -0.00077 2.06083 R10 2.06066 -0.00006 0.00018 0.00000 0.00018 2.06084 R11 2.05954 0.00022 -0.00003 0.00000 -0.00003 2.05952 R12 2.84083 0.00195 0.00483 0.00000 0.00483 2.84566 R13 2.07291 0.00050 0.00148 0.00000 0.00148 2.07439 R14 2.06960 0.00072 0.00355 0.00000 0.00355 2.07315 R15 2.90611 -0.00345 -0.02718 0.00000 -0.02718 2.87893 R16 2.59997 0.00916 0.01807 0.00000 0.01807 2.61805 R17 1.82641 0.00096 0.00170 0.00000 0.00170 1.82811 A1 1.92487 -0.00030 -0.00185 0.00000 -0.00185 1.92302 A2 1.93573 -0.00052 -0.00121 0.00000 -0.00121 1.93452 A3 1.89560 0.00004 0.00014 0.00000 0.00014 1.89573 A4 1.92453 -0.00070 -0.00252 0.00000 -0.00252 1.92201 A5 1.89401 0.00066 0.00278 0.00000 0.00278 1.89679 A6 1.88799 0.00089 0.00289 0.00000 0.00289 1.89088 A7 1.92214 -0.00076 -0.00102 0.00000 -0.00102 1.92112 A8 1.93556 -0.00045 -0.00116 0.00000 -0.00116 1.93441 A9 1.88652 0.00125 0.00506 0.00000 0.00506 1.89158 A10 1.92841 -0.00019 -0.00405 0.00000 -0.00405 1.92436 A11 1.89428 0.00075 0.00286 0.00000 0.00286 1.89714 A12 1.89576 -0.00053 -0.00142 0.00000 -0.00142 1.89434 A13 1.92967 -0.00063 -0.00535 0.00000 -0.00535 1.92432 A14 1.91995 -0.00101 -0.00322 0.00000 -0.00321 1.91673 A15 1.90378 0.00038 0.00187 0.00000 0.00187 1.90564 A16 1.92004 -0.00099 -0.00328 0.00000 -0.00328 1.91676 A17 1.90432 0.00032 0.00134 0.00000 0.00134 1.90567 A18 1.88538 0.00201 0.00899 0.00000 0.00899 1.89437 A19 1.92658 0.00034 -0.01064 0.00000 -0.01064 1.91594 A20 1.84881 -0.00185 0.00526 0.00000 0.00527 1.85408 A21 1.97450 -0.00045 0.00963 0.00000 0.00964 1.98414 A22 1.86446 -0.00224 -0.00657 0.00000 -0.00657 1.85789 A23 1.99414 -0.00136 -0.00659 0.00000 -0.00659 1.98755 A24 1.84385 0.00563 0.00977 0.00000 0.00978 1.85363 A25 1.91313 0.00059 -0.00081 0.00000 -0.00081 1.91232 A26 1.91702 -0.00033 -0.00145 0.00000 -0.00145 1.91558 A27 1.90469 -0.00006 0.00673 0.00000 0.00673 1.91143 A28 1.92038 -0.00018 -0.00370 0.00000 -0.00370 1.91668 A29 1.92069 -0.00071 -0.00581 0.00000 -0.00581 1.91489 A30 1.88770 0.00068 0.00513 0.00000 0.00514 1.89283 A31 1.91516 0.00427 0.01385 0.00000 0.01385 1.92900 D1 1.14928 -0.00050 -0.07226 0.00000 -0.07226 1.07702 D2 -3.02198 -0.00056 -0.07826 0.00000 -0.07826 -3.10024 D3 -0.95532 0.00004 -0.06881 0.00000 -0.06881 -1.02413 D4 -3.04110 -0.00046 -0.07280 0.00000 -0.07280 -3.11390 D5 -0.92917 -0.00052 -0.07879 0.00000 -0.07879 -1.00797 D6 1.13748 0.00009 -0.06934 0.00000 -0.06934 1.06814 D7 -0.95309 -0.00042 -0.07257 0.00000 -0.07257 -1.02566 D8 1.15884 -0.00048 -0.07856 0.00000 -0.07857 1.08027 D9 -3.05769 0.00012 -0.06911 0.00000 -0.06911 -3.12680 D10 0.93566 0.00020 0.08250 0.00000 0.08250 1.01817 D11 -1.17424 0.00035 0.08714 0.00000 0.08714 -1.08710 D12 3.03052 0.00006 0.08668 0.00000 0.08668 3.11720 D13 3.02013 0.00042 0.08581 0.00000 0.08581 3.10594 D14 0.91023 0.00056 0.09045 0.00000 0.09045 1.00067 D15 -1.16820 0.00027 0.08999 0.00000 0.08999 -1.07821 D16 -1.16574 0.00032 0.08177 0.00000 0.08177 -1.08397 D17 3.00755 0.00046 0.08640 0.00000 0.08640 3.09394 D18 0.92912 0.00017 0.08594 0.00000 0.08594 1.01506 D19 1.02381 0.00013 0.01282 0.00000 0.01282 1.03662 D20 3.13137 0.00053 0.00855 0.00000 0.00855 3.13992 D21 -1.05332 -0.00002 0.00243 0.00000 0.00243 -1.05090 D22 3.13344 -0.00022 0.00824 0.00000 0.00824 -3.14151 D23 -1.04218 0.00019 0.00397 0.00000 0.00397 -1.03821 D24 1.05631 -0.00037 -0.00215 0.00000 -0.00215 1.05416 D25 -1.06275 -0.00005 0.01034 0.00000 0.01034 -1.05242 D26 1.04481 0.00035 0.00607 0.00000 0.00607 1.05088 D27 -3.13988 -0.00020 -0.00005 0.00000 -0.00005 -3.13994 D28 -1.06039 -0.00097 -0.01816 0.00000 -0.01815 -1.07854 D29 3.12283 -0.00122 -0.01777 0.00000 -0.01777 3.10506 D30 1.02453 -0.00099 -0.01296 0.00000 -0.01296 1.01157 D31 -3.11453 0.00064 -0.00535 0.00000 -0.00534 -3.11987 D32 1.06870 0.00038 -0.00496 0.00000 -0.00496 1.06373 D33 -1.02960 0.00061 -0.00015 0.00000 -0.00015 -1.02975 D34 1.03881 0.00039 0.00060 0.00000 0.00060 1.03941 D35 -1.06115 0.00014 0.00099 0.00000 0.00098 -1.06017 D36 3.12373 0.00037 0.00580 0.00000 0.00579 3.12953 D37 -1.48876 0.00049 0.21654 0.00000 0.21653 -1.27223 D38 0.73547 -0.00063 0.20432 0.00000 0.20432 0.93980 D39 2.77964 -0.00046 0.19899 0.00000 0.19899 2.97863 Item Value Threshold Converged? Maximum Force 0.009162 0.000002 NO RMS Force 0.001471 0.000001 NO Maximum Displacement 0.258677 0.000006 NO RMS Displacement 0.051037 0.000004 NO Predicted change in Energy=-6.121266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244520 0.994666 1.236837 2 1 0 0.842702 1.019071 1.209220 3 1 0 -0.643661 2.009680 1.241934 4 1 0 -0.597985 0.448382 2.111112 5 6 0 -0.233062 -1.138005 -0.009076 6 1 0 -0.580039 -1.632264 0.898122 7 1 0 -0.630197 -1.647154 -0.888019 8 1 0 0.853789 -1.115530 -0.045856 9 6 0 -2.248807 0.287104 -0.018319 10 1 0 -2.605509 1.317636 -0.010986 11 1 0 -2.598135 -0.226976 -0.914419 12 1 0 -2.606154 -0.233967 0.869691 13 6 0 -0.245741 1.015331 -1.242301 14 1 0 -0.677818 2.023484 -1.198393 15 1 0 -0.652794 0.474329 -2.105537 16 7 0 -0.743047 0.284500 -0.001530 17 8 0 1.137790 0.999305 -1.171943 18 1 0 1.523219 1.317957 -2.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087847 0.000000 3 H 1.090684 1.786519 0.000000 4 H 1.089826 1.792951 1.787514 0.000000 5 C 2.469964 2.700832 3.411970 2.673012 0.000000 6 H 2.669843 3.024988 3.658689 2.408476 1.089813 7 H 3.412180 3.698189 4.231940 3.658838 1.090637 8 H 2.702686 2.476260 3.696984 3.034135 1.087705 9 C 2.468446 3.405886 2.670580 2.699204 2.468654 10 H 2.689915 3.669906 2.428494 3.047796 3.414481 11 H 3.414647 4.231057 3.670484 3.689247 2.691317 12 H 2.687314 3.685105 3.003980 2.457534 2.687207 13 C 2.479224 2.682290 2.705272 3.419194 2.481504 14 H 2.678909 3.019508 2.440605 3.666080 3.406948 15 H 3.407184 3.677074 3.682791 4.217085 2.677862 16 N 1.512091 2.126056 2.128926 2.123949 1.511179 17 O 2.777233 2.399460 3.165633 3.754315 2.792774 18 H 3.702274 3.294211 3.960339 4.707153 3.616661 6 7 8 9 10 6 H 0.000000 7 H 1.786907 0.000000 8 H 1.792755 1.787198 0.000000 9 C 2.703447 2.667889 3.405032 0.000000 10 H 3.692007 3.668927 4.229451 1.090544 0.000000 11 H 3.054971 2.427011 3.668747 1.090552 1.789433 12 H 2.461947 2.998508 3.685999 1.089851 1.784115 13 C 3.420953 2.713328 2.679742 2.457787 2.678811 14 H 4.215379 3.684044 3.677985 2.622135 2.371529 15 H 3.669468 2.446130 3.006615 2.634158 2.985198 16 N 2.123659 2.128352 2.124131 1.505856 2.129842 17 O 3.763144 3.195329 2.412728 3.647892 3.932104 18 H 4.639706 3.829580 3.191999 4.383843 4.582876 11 12 13 14 15 11 H 0.000000 12 H 1.784141 0.000000 13 C 2.680409 3.404821 0.000000 14 H 2.972007 3.618223 1.097721 0.000000 15 H 2.386408 3.628950 1.097065 1.795388 0.000000 16 N 2.129865 2.121086 1.523463 2.112061 2.114480 17 O 3.940459 4.439183 1.385412 2.084724 2.086478 18 H 4.533317 5.262659 1.948071 2.446422 2.336209 16 17 18 16 N 0.000000 17 O 2.327737 0.000000 18 H 3.193440 0.967393 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): 4.5738337 2.7338719 2.7236083 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 285.9891155819 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= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000075 0.001487 0.001085 Rot= 1.000000 -0.000226 0.000304 -0.000161 Ang= -0.05 deg. B after Tr= 0.000501 -0.013738 -0.007714 Rot= 0.999994 0.001973 -0.002473 0.001520 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393235924 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -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 6 0.000119838 0.000187179 0.000084057 2 1 -0.000031887 -0.000033422 0.000001904 3 1 0.000042043 -0.000120157 -0.000004092 4 1 -0.000003337 0.000070944 0.000021065 5 6 0.000099584 -0.000141979 -0.000043003 6 1 -0.000011425 -0.000056122 -0.000059064 7 1 0.000019129 0.000023783 0.000045548 8 1 0.000008342 0.000001918 0.000017465 9 6 -0.000066271 0.000012243 0.000053424 10 1 0.000008591 -0.000071030 -0.000015230 11 1 -0.000002425 0.000020740 0.000027677 12 1 -0.000092644 0.000017246 -0.000017317 13 6 -0.000854734 -0.000330549 0.000469608 14 1 0.000028668 0.000057822 0.000145623 15 1 0.000021977 -0.000098136 -0.000063677 16 7 0.000129732 0.000405282 -0.000727667 17 8 0.000544383 0.000207192 0.000093573 18 1 0.000040437 -0.000152953 -0.000029894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854734 RMS 0.000207720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724236 RMS 0.000113982 Search for a local minimum. Step number 29 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 28 27 29 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00056 0.00001 0.00230 0.00233 0.00570 Eigenvalues --- 0.01638 0.04732 0.04981 0.05331 0.05744 Eigenvalues --- 0.05835 0.05867 0.05876 0.05890 0.05932 Eigenvalues --- 0.06096 0.09868 0.11407 0.13380 0.13819 Eigenvalues --- 0.14453 0.14840 0.15578 0.15998 0.15999 Eigenvalues --- 0.16010 0.16069 0.16304 0.16603 0.17710 Eigenvalues --- 0.19618 0.24331 0.27892 0.29288 0.30989 Eigenvalues --- 0.33597 0.34144 0.34542 0.34654 0.34687 Eigenvalues --- 0.34756 0.34810 0.34844 0.35008 0.35224 Eigenvalues --- 0.35269 0.45590 0.55011 RFO step: Lambda=-5.95432835D-04 EMin=-5.64840751D-04 I= 1 Eig= -5.65D-04 Dot1= -7.40D-05 I= 1 Stepn= -5.54D-01 RXN= 5.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.40D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.54D-01 in eigenvector direction(s). Step.Grad= -6.40D-06. Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.03016742 RMS(Int)= 0.02081956 Iteration 2 RMS(Cart)= 0.01758016 RMS(Int)= 0.00095860 Iteration 3 RMS(Cart)= 0.00094971 RMS(Int)= 0.00004065 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00004063 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 -0.00003 0.00000 0.00146 0.00146 2.05720 R2 2.06109 -0.00013 0.00000 -0.00174 -0.00174 2.05936 R3 2.05947 -0.00002 0.00000 -0.00061 -0.00061 2.05887 R4 2.85744 0.00018 0.00000 0.00323 0.00323 2.86066 R5 2.05945 -0.00002 0.00000 -0.00030 -0.00030 2.05915 R6 2.06100 -0.00005 0.00000 -0.00251 -0.00251 2.05849 R7 2.05547 0.00001 0.00000 -0.00284 -0.00284 2.05262 R8 2.85571 0.00020 0.00000 0.00430 0.00430 2.86001 R9 2.06083 -0.00007 0.00000 -0.00098 -0.00098 2.05984 R10 2.06084 -0.00003 0.00000 -0.00238 -0.00238 2.05846 R11 2.05952 0.00001 0.00000 0.00050 0.00050 2.06002 R12 2.84566 0.00015 0.00000 -0.00044 -0.00044 2.84521 R13 2.07439 0.00005 0.00000 -0.00031 -0.00031 2.07408 R14 2.07315 0.00009 0.00000 -0.00248 -0.00248 2.07067 R15 2.87893 -0.00072 0.00000 0.02462 0.02462 2.90354 R16 2.61805 0.00059 0.00000 -0.00321 -0.00321 2.61483 R17 1.82811 -0.00001 0.00000 -0.00361 -0.00361 1.82450 A1 1.92302 0.00002 0.00000 0.00494 0.00494 1.92796 A2 1.93452 -0.00002 0.00000 -0.00077 -0.00076 1.93376 A3 1.89573 -0.00003 0.00000 -0.00324 -0.00324 1.89249 A4 1.92201 -0.00004 0.00000 -0.00007 -0.00006 1.92195 A5 1.89679 -0.00002 0.00000 -0.00437 -0.00437 1.89242 A6 1.89088 0.00009 0.00000 0.00333 0.00333 1.89421 A7 1.92112 -0.00005 0.00000 -0.00312 -0.00315 1.91797 A8 1.93441 -0.00002 0.00000 0.00045 0.00045 1.93486 A9 1.89158 0.00009 0.00000 -0.00292 -0.00294 1.88864 A10 1.92436 0.00001 0.00000 0.00618 0.00618 1.93054 A11 1.89714 -0.00002 0.00000 -0.00509 -0.00511 1.89203 A12 1.89434 -0.00001 0.00000 0.00434 0.00434 1.89868 A13 1.92432 -0.00002 0.00000 0.00513 0.00512 1.92944 A14 1.91673 -0.00005 0.00000 0.00183 0.00183 1.91856 A15 1.90564 0.00000 0.00000 -0.00464 -0.00465 1.90100 A16 1.91676 -0.00005 0.00000 0.00220 0.00219 1.91896 A17 1.90567 -0.00001 0.00000 -0.00362 -0.00363 1.90204 A18 1.89437 0.00014 0.00000 -0.00107 -0.00107 1.89329 A19 1.91594 0.00008 0.00000 0.01667 0.01675 1.93268 A20 1.85408 -0.00003 0.00000 -0.01585 -0.01584 1.83824 A21 1.98414 -0.00001 0.00000 -0.03158 -0.03155 1.95259 A22 1.85789 -0.00002 0.00000 0.00900 0.00886 1.86675 A23 1.98755 0.00002 0.00000 0.00622 0.00600 1.99355 A24 1.85363 -0.00004 0.00000 0.01642 0.01629 1.86992 A25 1.91232 0.00003 0.00000 -0.00048 -0.00044 1.91188 A26 1.91558 0.00002 0.00000 -0.00348 -0.00351 1.91207 A27 1.91143 -0.00005 0.00000 -0.01084 -0.01086 1.90057 A28 1.91668 0.00001 0.00000 -0.00102 -0.00105 1.91563 A29 1.91489 -0.00003 0.00000 0.01642 0.01643 1.93132 A30 1.89283 0.00002 0.00000 -0.00062 -0.00069 1.89215 A31 1.92900 0.00008 0.00000 0.00165 0.00165 1.93066 D1 1.07702 -0.00004 0.00000 -0.02858 -0.02858 1.04843 D2 -3.10024 0.00000 0.00000 -0.03232 -0.03234 -3.13258 D3 -1.02413 0.00001 0.00000 -0.04175 -0.04174 -1.06587 D4 -3.11390 -0.00004 0.00000 -0.02706 -0.02705 -3.14095 D5 -1.00797 0.00000 0.00000 -0.03080 -0.03081 -1.03878 D6 1.06814 0.00000 0.00000 -0.04022 -0.04021 1.02793 D7 -1.02566 -0.00005 0.00000 -0.02772 -0.02772 -1.05338 D8 1.08027 -0.00001 0.00000 -0.03146 -0.03148 1.04880 D9 -3.12680 0.00000 0.00000 -0.04089 -0.04088 3.11550 D10 1.01817 0.00006 0.00000 0.02177 0.02174 1.03991 D11 -1.08710 0.00002 0.00000 0.02700 0.02700 -1.06010 D12 3.11720 0.00000 0.00000 0.01833 0.01832 3.13552 D13 3.10594 0.00005 0.00000 0.01339 0.01339 3.11933 D14 1.00067 0.00000 0.00000 0.01863 0.01864 1.01932 D15 -1.07821 -0.00001 0.00000 0.00995 0.00997 -1.06824 D16 -1.08397 0.00004 0.00000 0.02041 0.02039 -1.06358 D17 3.09394 -0.00001 0.00000 0.02564 0.02565 3.11959 D18 1.01506 -0.00002 0.00000 0.01697 0.01697 1.03203 D19 1.03662 -0.00001 0.00000 -0.00136 -0.00137 1.03525 D20 3.13992 0.00004 0.00000 -0.00479 -0.00477 3.13515 D21 -1.05090 0.00002 0.00000 0.01422 0.01421 -1.03668 D22 -3.14151 -0.00004 0.00000 -0.00014 -0.00015 3.14153 D23 -1.03821 0.00001 0.00000 -0.00356 -0.00355 -1.04176 D24 1.05416 -0.00001 0.00000 0.01544 0.01544 1.06960 D25 -1.05242 -0.00003 0.00000 -0.00023 -0.00024 -1.05266 D26 1.05088 0.00003 0.00000 -0.00366 -0.00364 1.04724 D27 -3.13994 0.00001 0.00000 0.01535 0.01534 -3.12459 D28 -1.07854 0.00002 0.00000 0.01908 0.01904 -1.05950 D29 3.10506 0.00003 0.00000 0.01623 0.01625 3.12131 D30 1.01157 0.00003 0.00000 0.00813 0.00811 1.01969 D31 -3.11987 -0.00005 0.00000 0.00327 0.00331 -3.11656 D32 1.06373 -0.00003 0.00000 0.00042 0.00052 1.06426 D33 -1.02975 -0.00004 0.00000 -0.00768 -0.00762 -1.03737 D34 1.03941 -0.00003 0.00000 -0.01735 -0.01744 1.02197 D35 -1.06017 -0.00001 0.00000 -0.02020 -0.02023 -1.08040 D36 3.12953 -0.00002 0.00000 -0.02830 -0.02837 3.10116 D37 -1.27223 -0.00015 0.00000 -0.31817 -0.31815 -1.59038 D38 0.93980 -0.00003 0.00000 -0.31711 -0.31718 0.62261 D39 2.97863 -0.00008 0.00000 -0.29212 -0.29207 2.68656 Item Value Threshold Converged? Maximum Force 0.000724 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.282255 0.000006 NO RMS Displacement 0.042488 0.000004 NO Predicted change in Energy=-1.607907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251080 0.995353 1.241037 2 1 0 0.837466 0.998334 1.228492 3 1 0 -0.635041 2.015162 1.228672 4 1 0 -0.626400 0.464161 2.115103 5 6 0 -0.223247 -1.137647 -0.009740 6 1 0 -0.590460 -1.639208 0.885209 7 1 0 -0.605525 -1.638308 -0.898443 8 1 0 0.862624 -1.113654 -0.021653 9 6 0 -2.247648 0.276482 -0.016369 10 1 0 -2.606397 1.305701 -0.003780 11 1 0 -2.590634 -0.237029 -0.913712 12 1 0 -2.599125 -0.250334 0.870916 13 6 0 -0.248617 1.048114 -1.240095 14 1 0 -0.688790 2.050112 -1.157169 15 1 0 -0.642210 0.522894 -2.117537 16 7 0 -0.742115 0.284062 -0.001757 17 8 0 1.132972 1.084760 -1.172823 18 1 0 1.514257 1.168594 -2.055860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088622 0.000000 3 H 1.089765 1.789473 0.000000 4 H 1.089506 1.792853 1.786460 0.000000 5 C 2.472834 2.687144 3.412248 2.691334 0.000000 6 H 2.680057 3.018848 3.670745 2.436820 1.089653 7 H 3.411624 3.682113 4.227686 3.674544 1.089307 8 H 2.698636 2.454382 3.687249 3.045065 1.086202 9 C 2.466603 3.404215 2.678364 2.684557 2.469413 10 H 2.682052 3.670580 2.430744 3.019643 3.413119 11 H 3.411044 4.226941 3.672399 3.677445 2.689386 12 H 2.683662 3.673852 3.019617 2.439293 2.684712 13 C 2.481694 2.697402 2.679424 3.426526 2.508380 14 H 2.656218 3.021104 2.386702 3.636880 3.419814 15 H 3.414120 3.689362 3.663881 4.233077 2.715830 16 N 1.513799 2.125740 2.126529 2.127656 1.513454 17 O 2.783939 2.420973 3.123891 3.780343 2.851524 18 H 3.743789 3.357679 4.015509 4.740841 3.538965 6 7 8 9 10 6 H 0.000000 7 H 1.783716 0.000000 8 H 1.791664 1.788710 0.000000 9 C 2.688676 2.672273 3.406802 0.000000 10 H 3.677878 3.670299 4.229386 1.090023 0.000000 11 H 3.033631 2.429912 3.672769 1.089292 1.791156 12 H 2.442112 3.005253 3.677732 1.090113 1.785046 13 C 3.443178 2.731478 2.718952 2.467600 2.674687 14 H 4.218063 3.698420 3.702120 2.622446 2.358319 15 H 3.700520 2.481598 3.055412 2.655759 2.989780 16 N 2.123364 2.125608 2.128191 1.505623 2.125863 17 O 3.824359 3.242338 2.496258 3.663235 3.924074 18 H 4.578589 3.702943 3.125904 4.371192 4.605390 11 12 13 14 15 11 H 0.000000 12 H 1.784698 0.000000 13 C 2.691313 3.415733 0.000000 14 H 2.984509 3.613110 1.097556 0.000000 15 H 2.413097 3.654894 1.095754 1.804680 0.000000 16 N 2.126081 2.120289 1.536489 2.111102 2.131560 17 O 3.959736 4.459585 1.383711 2.061787 2.087929 18 H 4.486692 5.243976 1.946204 2.537348 2.251906 16 17 18 16 N 0.000000 17 O 2.351269 0.000000 18 H 3.176941 0.965484 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): 4.5588256 2.7080482 2.6966865 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 285.2671660086 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= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.007343 0.032442 -0.004300 Rot= 0.999980 -0.003415 -0.000138 -0.005234 Ang= -0.72 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393138835 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -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 6 0.000758226 -0.000998426 -0.001379529 2 1 -0.000415943 0.000678318 0.000180727 3 1 0.000280029 0.000544669 0.000442636 4 1 -0.000054121 -0.000399577 0.000063651 5 6 -0.001898034 0.002869109 -0.000815216 6 1 0.000374973 -0.000116487 0.000227638 7 1 0.000187788 -0.000807912 -0.000782453 8 1 0.001176524 0.000427410 -0.000363093 9 6 0.001405433 0.000156907 0.000230634 10 1 -0.000742018 -0.000023630 -0.000223385 11 1 -0.000894298 -0.000126838 -0.000607392 12 1 -0.000323584 0.000170238 -0.000268977 13 6 0.000029701 0.000950661 0.004199101 14 1 -0.002367990 -0.001149267 -0.001109665 15 1 -0.000429727 -0.000113201 0.000478420 16 7 0.001869626 0.000748382 -0.000866378 17 8 0.000208547 -0.002031225 0.001790576 18 1 0.000834868 -0.000779130 -0.001197293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004199101 RMS 0.001111133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005459763 RMS 0.001029485 Search for a local minimum. Step number 30 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 28 27 30 29 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83870. Iteration 1 RMS(Cart)= 0.02751868 RMS(Int)= 0.01178906 Iteration 2 RMS(Cart)= 0.00977532 RMS(Int)= 0.00030688 Iteration 3 RMS(Cart)= 0.00030601 RMS(Int)= 0.00000549 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 -0.00042 -0.00123 0.00000 -0.00123 2.05597 R2 2.05936 0.00041 0.00146 0.00000 0.00146 2.06081 R3 2.05887 0.00026 0.00051 0.00000 0.00051 2.05938 R4 2.86066 -0.00047 -0.00271 0.00000 -0.00271 2.85796 R5 2.05915 0.00011 0.00025 0.00000 0.00025 2.05940 R6 2.05849 0.00094 0.00211 0.00000 0.00211 2.06060 R7 2.05262 0.00119 0.00238 0.00000 0.00238 2.05501 R8 2.86001 -0.00227 -0.00361 0.00000 -0.00361 2.85641 R9 2.05984 0.00022 0.00083 0.00000 0.00083 2.06067 R10 2.05846 0.00084 0.00200 0.00000 0.00200 2.06046 R11 2.06002 -0.00020 -0.00042 0.00000 -0.00042 2.05960 R12 2.84521 0.00056 0.00037 0.00000 0.00037 2.84558 R13 2.07408 -0.00018 0.00026 0.00000 0.00026 2.07434 R14 2.07067 -0.00017 0.00208 0.00000 0.00208 2.07275 R15 2.90354 -0.00546 -0.02065 0.00000 -0.02065 2.88290 R16 2.61483 0.00100 0.00270 0.00000 0.00270 2.61753 R17 1.82450 0.00136 0.00302 0.00000 0.00302 1.82753 A1 1.92796 -0.00076 -0.00414 0.00000 -0.00414 1.92382 A2 1.93376 -0.00003 0.00064 0.00000 0.00064 1.93440 A3 1.89249 0.00063 0.00272 0.00000 0.00272 1.89521 A4 1.92195 -0.00009 0.00005 0.00000 0.00005 1.92200 A5 1.89242 0.00086 0.00367 0.00000 0.00367 1.89608 A6 1.89421 -0.00057 -0.00280 0.00000 -0.00280 1.89142 A7 1.91797 -0.00019 0.00264 0.00000 0.00265 1.92062 A8 1.93486 0.00009 -0.00038 0.00000 -0.00038 1.93448 A9 1.88864 0.00039 0.00246 0.00000 0.00246 1.89111 A10 1.93054 -0.00027 -0.00519 0.00000 -0.00519 1.92535 A11 1.89203 0.00093 0.00428 0.00000 0.00428 1.89632 A12 1.89868 -0.00091 -0.00364 0.00000 -0.00364 1.89504 A13 1.92944 -0.00083 -0.00429 0.00000 -0.00429 1.92515 A14 1.91856 -0.00051 -0.00153 0.00000 -0.00153 1.91703 A15 1.90100 0.00081 0.00390 0.00000 0.00390 1.90490 A16 1.91896 -0.00049 -0.00184 0.00000 -0.00184 1.91712 A17 1.90204 0.00072 0.00304 0.00000 0.00304 1.90508 A18 1.89329 0.00035 0.00090 0.00000 0.00090 1.89419 A19 1.93268 -0.00094 -0.01405 0.00000 -0.01405 1.91863 A20 1.83824 0.00091 0.01328 0.00000 0.01328 1.85152 A21 1.95259 0.00285 0.02646 0.00000 0.02646 1.97905 A22 1.86675 -0.00033 -0.00743 0.00000 -0.00741 1.85934 A23 1.99355 0.00076 -0.00504 0.00000 -0.00501 1.98854 A24 1.86992 -0.00351 -0.01366 0.00000 -0.01364 1.85627 A25 1.91188 0.00015 0.00037 0.00000 0.00036 1.91225 A26 1.91207 -0.00011 0.00294 0.00000 0.00295 1.91502 A27 1.90057 0.00059 0.00910 0.00000 0.00911 1.90968 A28 1.91563 0.00070 0.00088 0.00000 0.00089 1.91651 A29 1.93132 -0.00156 -0.01378 0.00000 -0.01378 1.91753 A30 1.89215 0.00023 0.00058 0.00000 0.00059 1.89273 A31 1.93066 0.00054 -0.00139 0.00000 -0.00139 1.92927 D1 1.04843 -0.00065 0.02397 0.00000 0.02397 1.07241 D2 -3.13258 0.00023 0.02712 0.00000 0.02713 -3.10545 D3 -1.06587 0.00080 0.03501 0.00000 0.03501 -1.03086 D4 -3.14095 -0.00071 0.02269 0.00000 0.02269 -3.11827 D5 -1.03878 0.00018 0.02584 0.00000 0.02584 -1.01294 D6 1.02793 0.00075 0.03373 0.00000 0.03372 1.06165 D7 -1.05338 -0.00065 0.02325 0.00000 0.02325 -1.03013 D8 1.04880 0.00024 0.02640 0.00000 0.02640 1.07520 D9 3.11550 0.00081 0.03428 0.00000 0.03428 -3.13340 D10 1.03991 -0.00015 -0.01824 0.00000 -0.01823 1.02168 D11 -1.06010 -0.00054 -0.02264 0.00000 -0.02264 -1.08274 D12 3.13552 -0.00030 -0.01537 0.00000 -0.01537 3.12016 D13 3.11933 0.00037 -0.01123 0.00000 -0.01123 3.10810 D14 1.01932 -0.00003 -0.01564 0.00000 -0.01564 1.00368 D15 -1.06824 0.00021 -0.00836 0.00000 -0.00836 -1.07660 D16 -1.06358 0.00005 -0.01710 0.00000 -0.01710 -1.08068 D17 3.11959 -0.00034 -0.02151 0.00000 -0.02151 3.09808 D18 1.03203 -0.00010 -0.01423 0.00000 -0.01423 1.01780 D19 1.03525 0.00014 0.00115 0.00000 0.00115 1.03640 D20 3.13515 0.00069 0.00400 0.00000 0.00400 3.13915 D21 -1.03668 -0.00066 -0.01192 0.00000 -0.01192 -1.04860 D22 3.14153 0.00005 0.00012 0.00000 0.00012 -3.14153 D23 -1.04176 0.00060 0.00297 0.00000 0.00297 -1.03879 D24 1.06960 -0.00074 -0.01295 0.00000 -0.01295 1.05665 D25 -1.05266 0.00008 0.00020 0.00000 0.00020 -1.05245 D26 1.04724 0.00063 0.00305 0.00000 0.00305 1.05029 D27 -3.12459 -0.00071 -0.01287 0.00000 -0.01287 -3.13746 D28 -1.05950 -0.00118 -0.01597 0.00000 -0.01596 -1.07547 D29 3.12131 -0.00077 -0.01363 0.00000 -0.01363 3.10768 D30 1.01969 -0.00083 -0.00680 0.00000 -0.00680 1.01288 D31 -3.11656 -0.00039 -0.00278 0.00000 -0.00278 -3.11934 D32 1.06426 0.00001 -0.00044 0.00000 -0.00045 1.06380 D33 -1.03737 -0.00005 0.00639 0.00000 0.00638 -1.03099 D34 1.02197 0.00087 0.01463 0.00000 0.01464 1.03661 D35 -1.08040 0.00128 0.01697 0.00000 0.01697 -1.06343 D36 3.10116 0.00122 0.02379 0.00000 0.02380 3.12496 D37 -1.59038 -0.00093 0.26683 0.00000 0.26683 -1.32355 D38 0.62261 0.00087 0.26602 0.00000 0.26603 0.88865 D39 2.68656 -0.00147 0.24496 0.00000 0.24496 2.93152 Item Value Threshold Converged? Maximum Force 0.005460 0.000002 NO RMS Force 0.001029 0.000001 NO Maximum Displacement 0.238767 0.000006 NO RMS Displacement 0.035545 0.000004 NO Predicted change in Energy=-2.525397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245776 0.994546 1.237943 2 1 0 0.841710 1.015393 1.212979 3 1 0 -0.642401 2.010396 1.240214 4 1 0 -0.603024 0.450629 2.112092 5 6 0 -0.231616 -1.138065 -0.008955 6 1 0 -0.582123 -1.633546 0.896185 7 1 0 -0.626215 -1.645740 -0.889624 8 1 0 0.855125 -1.115429 -0.041477 9 6 0 -2.248624 0.285476 -0.018082 10 1 0 -2.605559 1.315831 -0.009879 11 1 0 -2.596783 -0.228397 -0.914508 12 1 0 -2.605275 -0.236577 0.869684 13 6 0 -0.245821 1.020613 -1.241555 14 1 0 -0.679137 2.027911 -1.191344 15 1 0 -0.650526 0.482248 -2.107271 16 7 0 -0.742899 0.284363 -0.001315 17 8 0 1.137522 1.012951 -1.171485 18 1 0 1.521453 1.294944 -2.013109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087972 0.000000 3 H 1.090536 1.786997 0.000000 4 H 1.089774 1.792935 1.787343 0.000000 5 C 2.470422 2.698616 3.412034 2.675954 0.000000 6 H 2.671478 3.023993 3.660643 2.413017 1.089787 7 H 3.412094 3.695588 4.231289 3.661366 1.090422 8 H 2.702017 2.472699 3.695416 3.035884 1.087463 9 C 2.468153 3.405650 2.671818 2.696834 2.468780 10 H 2.688654 3.670055 2.428815 3.043268 3.414266 11 H 3.414069 4.230419 3.670781 3.687338 2.691011 12 H 2.686729 3.683339 3.006502 2.454555 2.686810 13 C 2.479635 2.684676 2.701133 3.420442 2.485839 14 H 2.675272 3.019758 2.431898 3.661461 3.409064 15 H 3.408332 3.679004 3.679804 4.219748 2.683994 16 N 1.512366 2.126006 2.128540 2.124547 1.511546 17 O 2.778344 2.402744 3.159006 3.758668 2.802299 18 H 3.712503 3.308753 3.972184 4.716307 3.606856 6 7 8 9 10 6 H 0.000000 7 H 1.786395 0.000000 8 H 1.792579 1.787443 0.000000 9 C 2.701065 2.668593 3.405340 0.000000 10 H 3.689725 3.669149 4.229463 1.090460 0.000000 11 H 3.051542 2.427471 3.669425 1.090348 1.789713 12 H 2.458733 2.999597 3.684693 1.089893 1.784265 13 C 3.424557 2.716246 2.686065 2.459377 2.678160 14 H 4.215857 3.686400 3.681948 2.622196 2.369391 15 H 3.674507 2.451853 3.014475 2.637678 2.985978 16 N 2.123613 2.127911 2.124786 1.505819 2.129202 17 O 3.773113 3.202944 2.426246 3.650417 3.930867 18 H 4.633042 3.810816 3.184529 4.383223 4.587547 11 12 13 14 15 11 H 0.000000 12 H 1.784231 0.000000 13 C 2.682165 3.406594 0.000000 14 H 2.974042 3.617423 1.097694 0.000000 15 H 2.390735 3.633182 1.096854 1.796890 0.000000 16 N 2.129255 2.120958 1.525564 2.111916 2.117248 17 O 3.943604 4.442547 1.385137 2.081055 2.086733 18 H 4.526296 5.261743 1.947770 2.460718 2.320956 16 17 18 16 N 0.000000 17 O 2.331549 0.000000 18 H 3.193099 0.967085 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): 4.5714527 2.7293477 2.7191592 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 285.8668662576 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= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.001225 0.005035 -0.000259 Rot= 1.000000 -0.000586 0.000038 -0.000807 Ang= -0.11 deg. B after Tr= -0.006410 -0.027324 0.004210 Rot= 0.999986 0.002822 0.000175 0.004429 Ang= 0.60 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393241788 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232383 0.000009015 -0.000150258 2 1 -0.000090702 0.000083697 0.000036003 3 1 0.000084233 -0.000014076 0.000063198 4 1 -0.000011590 -0.000009347 0.000025519 5 6 -0.000204565 0.000336071 -0.000169934 6 1 0.000045079 -0.000060612 -0.000012388 7 1 0.000046672 -0.000107473 -0.000086547 8 1 0.000194497 0.000080178 -0.000059992 9 6 0.000165369 0.000051597 0.000064869 10 1 -0.000111286 -0.000065035 -0.000049583 11 1 -0.000144128 -0.000002434 -0.000073133 12 1 -0.000119931 0.000041207 -0.000055896 13 6 -0.000803486 -0.000107467 0.001075955 14 1 -0.000418059 -0.000115202 -0.000056898 15 1 -0.000056846 -0.000119190 0.000015976 16 7 0.000554727 0.000515516 -0.000871222 17 8 0.000498569 -0.000340994 0.000556568 18 1 0.000139065 -0.000175451 -0.000252239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075955 RMS 0.000292095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001711523 RMS 0.000255951 Search for a local minimum. Step number 31 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 28 27 30 29 31 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01576 0.00001 0.00230 0.00235 0.00355 Eigenvalues --- 0.00635 0.04740 0.04979 0.05171 0.05720 Eigenvalues --- 0.05801 0.05859 0.05874 0.05899 0.06012 Eigenvalues --- 0.07067 0.07491 0.12960 0.13398 0.13627 Eigenvalues --- 0.14694 0.14778 0.15827 0.15991 0.15999 Eigenvalues --- 0.16008 0.16148 0.16362 0.16648 0.17714 Eigenvalues --- 0.22970 0.26284 0.28505 0.29648 0.31768 Eigenvalues --- 0.33972 0.34166 0.34557 0.34645 0.34661 Eigenvalues --- 0.34751 0.34810 0.34876 0.35054 0.35404 Eigenvalues --- 0.35533 0.44579 0.50561 RFO step: Lambda=-1.57747840D-02 EMin=-1.57561068D-02 I= 1 Eig= -1.58D-02 Dot1= -3.01D-04 I= 1 Stepn= -5.54D-01 RXN= 5.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.01D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.54D-01 in eigenvector direction(s). Step.Grad= 1.46D-05. Quartic linear search produced a step of 0.01131. Maximum step size ( 0.222) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06766393 RMS(Int)= 0.00593122 Iteration 2 RMS(Cart)= 0.00587534 RMS(Int)= 0.00393069 Iteration 3 RMS(Cart)= 0.00006413 RMS(Int)= 0.00393050 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00393050 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00393050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05597 -0.00009 0.00000 -0.02770 -0.02769 2.02828 R2 2.06081 -0.00004 0.00000 0.00163 0.00163 2.06244 R3 2.05938 0.00003 0.00000 0.01416 0.01416 2.07353 R4 2.85796 0.00008 0.00001 0.03310 0.03311 2.89107 R5 2.05940 0.00000 0.00000 0.01245 0.01245 2.07185 R6 2.06060 0.00010 0.00000 0.01128 0.01128 2.07188 R7 2.05501 0.00020 -0.00001 -0.00542 -0.00543 2.04958 R8 2.85641 -0.00020 0.00001 0.02436 0.02436 2.88077 R9 2.06067 -0.00003 0.00000 0.00674 0.00673 2.06740 R10 2.06046 0.00011 0.00000 0.01695 0.01694 2.07740 R11 2.05960 -0.00003 0.00000 -0.00208 -0.00208 2.05752 R12 2.84558 0.00021 0.00000 -0.02422 -0.02422 2.82136 R13 2.07434 0.00006 0.00000 -0.01140 -0.01141 2.06294 R14 2.07275 0.00007 0.00000 -0.00746 -0.00746 2.06529 R15 2.88290 -0.00171 0.00004 -0.11562 -0.11558 2.76732 R16 2.61753 0.00065 -0.00001 0.13058 0.13058 2.74811 R17 1.82753 0.00022 -0.00001 0.08604 0.08603 1.91356 A1 1.92382 -0.00011 0.00001 0.01419 0.01399 1.93781 A2 1.93440 -0.00002 0.00000 0.06668 0.06694 2.00134 A3 1.89521 0.00008 -0.00001 0.00878 0.00880 1.90402 A4 1.92200 -0.00004 0.00000 0.01980 0.01665 1.93866 A5 1.89608 0.00012 -0.00001 -0.05305 -0.05439 1.84169 A6 1.89142 -0.00002 0.00001 -0.06038 -0.06150 1.82991 A7 1.92062 -0.00007 -0.00001 0.01696 0.01552 1.93614 A8 1.93448 0.00001 0.00000 0.06776 0.06774 2.00222 A9 1.89111 0.00013 -0.00001 -0.02991 -0.03052 1.86059 A10 1.92535 -0.00004 0.00001 0.01300 0.01178 1.93714 A11 1.89632 0.00013 -0.00001 -0.04879 -0.04995 1.84637 A12 1.89504 -0.00017 0.00001 -0.02280 -0.02332 1.87172 A13 1.92515 -0.00015 0.00001 0.01847 0.01794 1.94309 A14 1.91703 -0.00012 0.00000 0.02697 0.02677 1.94379 A15 1.90490 0.00013 -0.00001 -0.02255 -0.02291 1.88198 A16 1.91712 -0.00012 0.00000 0.02705 0.02669 1.94381 A17 1.90508 0.00011 -0.00001 -0.03094 -0.03136 1.87372 A18 1.89419 0.00016 0.00000 -0.02036 -0.02062 1.87357 A19 1.91863 -0.00011 0.00003 0.03333 0.01179 1.93042 A20 1.85152 0.00017 -0.00003 0.15591 0.14430 1.99583 A21 1.97905 0.00056 -0.00006 -0.04755 -0.03989 1.93915 A22 1.85934 -0.00001 0.00002 0.13553 0.12052 1.97986 A23 1.98854 0.00019 0.00001 -0.10041 -0.09431 1.89423 A24 1.85627 -0.00088 0.00003 -0.15049 -0.14477 1.71150 A25 1.91225 0.00005 0.00000 -0.02404 -0.02781 1.88443 A26 1.91502 0.00000 -0.00001 -0.04006 -0.04019 1.87483 A27 1.90968 0.00005 -0.00002 0.09086 0.09056 2.00024 A28 1.91651 0.00013 0.00000 -0.02563 -0.02647 1.89004 A29 1.91753 -0.00028 0.00003 0.03554 0.03447 1.95201 A30 1.89273 0.00005 0.00000 -0.03626 -0.03469 1.85804 A31 1.92927 0.00009 0.00000 -0.14232 -0.14231 1.78696 D1 1.07241 -0.00015 -0.00005 0.07289 0.07214 1.14454 D2 -3.10545 0.00004 -0.00006 0.00118 0.00165 -3.10380 D3 -1.03086 0.00014 -0.00008 -0.01225 -0.01255 -1.04341 D4 -3.11827 -0.00016 -0.00005 0.06425 0.06275 -3.05551 D5 -1.01294 0.00003 -0.00006 -0.00747 -0.00773 -1.02067 D6 1.06165 0.00013 -0.00007 -0.02089 -0.02193 1.03972 D7 -1.03013 -0.00016 -0.00005 0.02274 0.02312 -1.00701 D8 1.07520 0.00003 -0.00006 -0.04897 -0.04736 1.02783 D9 -3.13340 0.00013 -0.00007 -0.06240 -0.06156 3.08822 D10 1.02168 0.00003 0.00004 -0.02871 -0.02833 0.99335 D11 -1.08274 -0.00008 0.00005 0.05183 0.05116 -1.03158 D12 3.12016 -0.00005 0.00003 0.09028 0.08945 -3.07358 D13 3.10810 0.00011 0.00002 -0.05352 -0.05268 3.05542 D14 1.00368 -0.00001 0.00003 0.02702 0.02682 1.03049 D15 -1.07660 0.00002 0.00002 0.06548 0.06510 -1.01150 D16 -1.08068 0.00004 0.00004 -0.07959 -0.07845 -1.15914 D17 3.09808 -0.00007 0.00005 0.00094 0.00104 3.09912 D18 1.01780 -0.00004 0.00003 0.03940 0.03932 1.05712 D19 1.03640 0.00001 0.00000 0.05941 0.05967 1.09607 D20 3.13915 0.00015 -0.00001 -0.01156 -0.01192 3.12723 D21 -1.04860 -0.00009 0.00003 -0.00559 -0.00575 -1.05435 D22 -3.14153 -0.00003 0.00000 0.04939 0.04979 -3.09174 D23 -1.03879 0.00011 -0.00001 -0.02157 -0.02179 -1.06058 D24 1.05665 -0.00012 0.00003 -0.01561 -0.01562 1.04103 D25 -1.05245 -0.00001 0.00000 0.05199 0.05238 -1.00007 D26 1.05029 0.00013 -0.00001 -0.01897 -0.01920 1.03109 D27 -3.13746 -0.00011 0.00003 -0.01301 -0.01303 3.13270 D28 -1.07547 -0.00017 0.00003 0.08337 0.09216 -0.98331 D29 3.10768 -0.00009 0.00003 0.03417 0.04008 -3.13542 D30 1.01288 -0.00011 0.00001 0.06639 0.07369 1.08657 D31 -3.11934 -0.00012 0.00001 -0.09433 -0.09999 3.06385 D32 1.06380 -0.00004 0.00000 -0.14353 -0.15207 0.91174 D33 -1.03099 -0.00006 -0.00001 -0.11131 -0.11847 -1.14946 D34 1.03661 0.00012 -0.00003 0.03138 0.03260 1.06921 D35 -1.06343 0.00021 -0.00004 -0.01783 -0.01947 -1.08290 D36 3.12496 0.00019 -0.00005 0.01440 0.01413 3.13909 D37 -1.32355 -0.00032 -0.00058 -0.01821 -0.01832 -1.34187 D38 0.88865 0.00019 -0.00058 -0.10079 -0.10438 0.78427 D39 2.93152 -0.00029 -0.00053 -0.08785 -0.08584 2.84567 Item Value Threshold Converged? Maximum Force 0.001712 0.000002 NO RMS Force 0.000256 0.000001 NO Maximum Displacement 0.256660 0.000006 NO RMS Displacement 0.068910 0.000004 NO Predicted change in Energy=-2.690015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247198 0.989354 1.271633 2 1 0 0.823922 1.057616 1.264443 3 1 0 -0.702847 1.981084 1.269011 4 1 0 -0.661043 0.367081 2.075064 5 6 0 -0.209424 -1.117652 -0.017799 6 1 0 -0.599503 -1.583779 0.894674 7 1 0 -0.637517 -1.587171 -0.911311 8 1 0 0.872665 -1.078445 -0.080130 9 6 0 -2.207235 0.293001 0.002558 10 1 0 -2.561271 1.328093 0.013983 11 1 0 -2.540733 -0.233714 -0.902894 12 1 0 -2.507012 -0.238836 0.904086 13 6 0 -0.333320 1.028058 -1.246645 14 1 0 -0.669818 2.065642 -1.290335 15 1 0 -0.609033 0.495509 -2.160326 16 7 0 -0.714699 0.320606 -0.022498 17 8 0 1.109895 0.951977 -1.084953 18 1 0 1.444202 1.159125 -2.018070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073317 0.000000 3 H 1.091399 1.784331 0.000000 4 H 1.097266 1.827311 1.804571 0.000000 5 C 2.470534 2.728322 3.391388 2.605469 0.000000 6 H 2.624354 3.023216 3.585953 2.281001 1.096377 7 H 3.399423 3.723521 4.182166 3.569046 1.096392 8 H 2.712407 2.524482 3.696368 3.014410 1.084591 9 C 2.436638 3.371187 2.591662 2.586789 2.445733 10 H 2.655440 3.618886 2.335644 2.963522 3.393209 11 H 3.388918 4.205447 3.605596 3.572453 2.645703 12 H 2.598133 3.592459 2.883786 2.268463 2.626995 13 C 2.520048 2.765076 2.715388 3.402652 2.475780 14 H 2.810815 3.126382 2.560955 3.769761 3.458998 15 H 3.486137 3.754779 3.738460 4.237656 2.711530 16 N 1.529888 2.136996 2.103645 2.098762 1.524438 17 O 2.719669 2.369093 3.144240 3.669337 2.676338 18 H 3.702946 3.342147 4.011276 4.670454 3.452431 6 7 8 9 10 6 H 0.000000 7 H 1.806388 0.000000 8 H 1.836541 1.797307 0.000000 9 C 2.627352 2.614234 3.372460 0.000000 10 H 3.619827 3.613275 4.194305 1.094023 0.000000 11 H 2.970236 2.335412 3.611343 1.099315 1.811167 12 H 2.333999 2.934056 3.618817 1.088792 1.802912 13 C 3.387889 2.654130 2.693049 2.369045 2.577396 14 H 4.254113 3.672566 3.705284 2.679082 2.413052 15 H 3.695477 2.428663 2.999996 2.696910 3.038428 16 N 2.116874 2.106076 2.116693 1.493002 2.103851 17 O 3.642941 3.087211 2.277841 3.552504 3.850531 18 H 4.492698 3.619477 3.014795 4.262171 4.494619 11 12 13 14 15 11 H 0.000000 12 H 1.807301 0.000000 13 C 2.565718 3.309924 0.000000 14 H 2.989560 3.674422 1.091659 0.000000 15 H 2.417512 3.678614 1.092904 1.796078 0.000000 16 N 2.101611 2.093780 1.464403 2.157447 2.147572 17 O 3.842668 4.296083 1.454236 2.109457 2.078342 18 H 4.366157 5.109342 1.942128 2.412561 2.162498 16 17 18 16 N 0.000000 17 O 2.203766 0.000000 18 H 3.057169 1.012610 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): 4.5523057 2.8690845 2.8326799 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 288.0506161837 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= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.007365 -0.004400 0.024541 Rot= 0.999999 -0.000795 0.000333 0.000983 Ang= -0.15 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.376283301 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -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 6 -0.016179998 0.002251078 -0.012970366 2 1 0.009206806 -0.001280263 0.002448996 3 1 0.002607685 0.000779352 0.005162713 4 1 0.006662477 0.006176233 -0.000608735 5 6 -0.007971981 0.006169931 -0.008587096 6 1 0.005300274 -0.000414850 -0.004808824 7 1 0.003692396 -0.003224064 0.004313508 8 1 0.000658503 -0.004125205 0.002948232 9 6 -0.005752620 -0.002636434 -0.002944400 10 1 -0.003412577 -0.003927552 0.000395307 11 1 -0.003286383 0.003175175 0.006519487 12 1 -0.006102518 0.000567774 -0.001478004 13 6 0.066916382 -0.001992341 0.002560969 14 1 -0.006759141 -0.000140556 0.007475044 15 1 -0.010686545 -0.004290358 0.005040824 16 7 -0.029395535 -0.013366853 0.019022115 17 8 -0.005652276 0.023293877 -0.061855125 18 1 0.000155051 -0.007014946 0.037365354 ------------------------------------------------------------------- Cartesian Forces: Max 0.066916382 RMS 0.015585852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045841419 RMS 0.009231362 Search for a local minimum. Step number 32 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 28 27 30 29 32 31 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99151. Iteration 1 RMS(Cart)= 0.06826320 RMS(Int)= 0.00454266 Iteration 2 RMS(Cart)= 0.00548093 RMS(Int)= 0.00003799 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00003242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 0.00909 0.02746 0.00000 0.02746 2.05573 R2 2.06244 -0.00039 -0.00162 0.00000 -0.00162 2.06083 R3 2.07353 -0.00646 -0.01404 0.00000 -0.01404 2.05950 R4 2.89107 -0.00088 -0.03283 0.00000 -0.03283 2.85824 R5 2.07185 -0.00571 -0.01235 0.00000 -0.01235 2.05950 R6 2.07188 -0.00358 -0.01118 0.00000 -0.01118 2.06070 R7 2.04958 0.00034 0.00538 0.00000 0.00538 2.05496 R8 2.88077 0.00204 -0.02416 0.00000 -0.02416 2.85661 R9 2.06740 -0.00261 -0.00668 0.00000 -0.00668 2.06073 R10 2.07740 -0.00589 -0.01680 0.00000 -0.01680 2.06060 R11 2.05752 0.00018 0.00206 0.00000 0.00206 2.05958 R12 2.82136 0.01864 0.02401 0.00000 0.02401 2.84538 R13 2.06294 0.00165 0.01131 0.00000 0.01131 2.07424 R14 2.06529 0.00057 0.00740 0.00000 0.00740 2.07269 R15 2.76732 0.02408 0.11460 0.00000 0.11460 2.88192 R16 2.74811 -0.00903 -0.12947 0.00000 -0.12947 2.61864 R17 1.91356 -0.03582 -0.08530 0.00000 -0.08530 1.82826 A1 1.93781 -0.00311 -0.01387 0.00000 -0.01387 1.92394 A2 2.00134 -0.00549 -0.06637 0.00000 -0.06638 1.93496 A3 1.90402 -0.00097 -0.00873 0.00000 -0.00873 1.89529 A4 1.93866 -0.00494 -0.01651 0.00000 -0.01649 1.92217 A5 1.84169 0.00861 0.05393 0.00000 0.05394 1.89563 A6 1.82991 0.00792 0.06098 0.00000 0.06099 1.89091 A7 1.93614 -0.00420 -0.01539 0.00000 -0.01538 1.92076 A8 2.00222 -0.00567 -0.06717 0.00000 -0.06717 1.93505 A9 1.86059 0.00368 0.03026 0.00000 0.03026 1.89086 A10 1.93714 -0.00394 -0.01168 0.00000 -0.01167 1.92546 A11 1.84637 0.00779 0.04952 0.00000 0.04953 1.89590 A12 1.87172 0.00428 0.02312 0.00000 0.02313 1.89485 A13 1.94309 -0.00490 -0.01779 0.00000 -0.01778 1.92530 A14 1.94379 -0.00562 -0.02654 0.00000 -0.02654 1.91726 A15 1.88198 0.00445 0.02272 0.00000 0.02272 1.90470 A16 1.94381 -0.00612 -0.02647 0.00000 -0.02646 1.91735 A17 1.87372 0.00600 0.03110 0.00000 0.03110 1.90482 A18 1.87357 0.00754 0.02045 0.00000 0.02045 1.89402 A19 1.93042 0.01009 -0.01169 0.00000 -0.01151 1.91891 A20 1.99583 -0.01816 -0.14308 0.00000 -0.14301 1.85282 A21 1.93915 -0.01262 0.03955 0.00000 0.03950 1.97865 A22 1.97986 -0.01578 -0.11949 0.00000 -0.11940 1.86046 A23 1.89423 -0.00658 0.09351 0.00000 0.09347 1.98770 A24 1.71150 0.04584 0.14354 0.00000 0.14352 1.85502 A25 1.88443 0.00518 0.02758 0.00000 0.02761 1.91204 A26 1.87483 0.00145 0.03985 0.00000 0.03985 1.91468 A27 2.00024 -0.00824 -0.08979 0.00000 -0.08979 1.91045 A28 1.89004 -0.00269 0.02624 0.00000 0.02625 1.91629 A29 1.95201 -0.00117 -0.03418 0.00000 -0.03417 1.91784 A30 1.85804 0.00564 0.03439 0.00000 0.03438 1.89243 A31 1.78696 0.02421 0.14111 0.00000 0.14111 1.92806 D1 1.14454 -0.00234 -0.07152 0.00000 -0.07152 1.07302 D2 -3.10380 -0.00207 -0.00164 0.00000 -0.00164 -3.10544 D3 -1.04341 0.00105 0.01244 0.00000 0.01244 -1.03096 D4 -3.05551 -0.00173 -0.06222 0.00000 -0.06221 -3.11772 D5 -1.02067 -0.00146 0.00767 0.00000 0.00767 -1.01300 D6 1.03972 0.00166 0.02174 0.00000 0.02175 1.06148 D7 -1.00701 0.00007 -0.02293 0.00000 -0.02293 -1.02994 D8 1.02783 0.00034 0.04696 0.00000 0.04695 1.07478 D9 3.08822 0.00346 0.06104 0.00000 0.06103 -3.13393 D10 0.99335 0.00270 0.02809 0.00000 0.02808 1.02143 D11 -1.03158 -0.00032 -0.05073 0.00000 -0.05072 -1.08230 D12 -3.07358 -0.00488 -0.08869 0.00000 -0.08868 3.12092 D13 3.05542 0.00346 0.05223 0.00000 0.05222 3.10765 D14 1.03049 0.00044 -0.02659 0.00000 -0.02659 1.00391 D15 -1.01150 -0.00412 -0.06455 0.00000 -0.06454 -1.07605 D16 -1.15914 0.00496 0.07779 0.00000 0.07778 -1.08136 D17 3.09912 0.00194 -0.00103 0.00000 -0.00103 3.09809 D18 1.05712 -0.00262 -0.03899 0.00000 -0.03899 1.01813 D19 1.09607 -0.00378 -0.05916 0.00000 -0.05916 1.03691 D20 3.12723 0.00168 0.01182 0.00000 0.01182 3.13905 D21 -1.05435 0.00200 0.00570 0.00000 0.00570 -1.04865 D22 -3.09174 -0.00383 -0.04937 0.00000 -0.04938 -3.14111 D23 -1.06058 0.00162 0.02161 0.00000 0.02161 -1.03897 D24 1.04103 0.00194 0.01548 0.00000 0.01548 1.05652 D25 -1.00007 -0.00373 -0.05194 0.00000 -0.05194 -1.05201 D26 1.03109 0.00172 0.01904 0.00000 0.01904 1.05013 D27 3.13270 0.00204 0.01292 0.00000 0.01292 -3.13757 D28 -0.98331 -0.00791 -0.09138 0.00000 -0.09146 -1.07477 D29 -3.13542 -0.00752 -0.03974 0.00000 -0.03980 3.10796 D30 1.08657 -0.00709 -0.07306 0.00000 -0.07313 1.01344 D31 3.06385 0.00863 0.09914 0.00000 0.09920 -3.12013 D32 0.91174 0.00902 0.15078 0.00000 0.15086 1.06260 D33 -1.14946 0.00945 0.11746 0.00000 0.11753 -1.03193 D34 1.06921 -0.00303 -0.03233 0.00000 -0.03234 1.03687 D35 -1.08290 -0.00264 0.01931 0.00000 0.01932 -1.06358 D36 3.13909 -0.00220 -0.01401 0.00000 -0.01401 3.12508 D37 -1.34187 0.00047 0.01816 0.00000 0.01815 -1.32372 D38 0.78427 0.00068 0.10349 0.00000 0.10353 0.88780 D39 2.84567 0.00185 0.08511 0.00000 0.08509 2.93077 Item Value Threshold Converged? Maximum Force 0.045841 0.000002 NO RMS Force 0.009231 0.000001 NO Maximum Displacement 0.254563 0.000006 NO RMS Displacement 0.068330 0.000004 NO Predicted change in Energy=-1.340634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245790 0.994512 1.238252 2 1 0 0.841566 1.015772 1.213432 3 1 0 -0.642928 2.010170 1.240497 4 1 0 -0.603543 0.449927 2.111858 5 6 0 -0.231427 -1.137914 -0.009026 6 1 0 -0.582276 -1.633165 0.896176 7 1 0 -0.626313 -1.645272 -0.889812 8 1 0 0.855279 -1.115145 -0.041798 9 6 0 -2.248273 0.285532 -0.017891 10 1 0 -2.605176 1.315931 -0.009657 11 1 0 -2.596315 -0.228449 -0.914393 12 1 0 -2.604455 -0.236609 0.870000 13 6 0 -0.246588 1.020677 -1.241617 14 1 0 -0.679060 2.028321 -1.192220 15 1 0 -0.650195 0.482341 -2.107822 16 7 0 -0.742653 0.284651 -0.001477 17 8 0 1.137300 1.012432 -1.170793 18 1 0 1.520878 1.293834 -2.013220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087848 0.000000 3 H 1.090543 1.786976 0.000000 4 H 1.089838 1.793235 1.787506 0.000000 5 C 2.470455 2.698904 3.411901 2.675417 0.000000 6 H 2.671128 3.024045 3.660071 2.411972 1.089843 7 H 3.412025 3.695871 4.230928 3.660656 1.090473 8 H 2.702135 2.473176 3.695470 3.035761 1.087438 9 C 2.467891 3.405366 2.671151 2.695921 2.468592 10 H 2.688362 3.669615 2.428018 3.042584 3.414094 11 H 3.413866 4.230219 3.670243 3.686397 2.690634 12 H 2.685995 3.682590 3.005474 2.452997 2.686317 13 C 2.480007 2.685399 2.701309 3.420375 2.485765 14 H 2.676505 3.020716 2.433053 3.662508 3.409600 15 H 3.409116 3.679759 3.680428 4.220062 2.684313 16 N 1.512515 2.126098 2.128346 2.124347 1.511655 17 O 2.777906 2.402499 3.158958 3.758024 2.801269 18 H 3.712517 3.309089 3.972639 4.716101 3.605658 6 7 8 9 10 6 H 0.000000 7 H 1.786572 0.000000 8 H 1.792960 1.787533 0.000000 9 C 2.700456 2.668147 3.405070 0.000000 10 H 3.689149 3.668691 4.229174 1.090490 0.000000 11 H 3.050858 2.426706 3.668944 1.090425 1.789898 12 H 2.457694 2.999053 3.684150 1.089884 1.784426 13 C 3.424284 2.715740 2.686151 2.458595 2.677282 14 H 4.216307 3.686397 3.682261 2.622745 2.369785 15 H 3.674776 2.451705 3.014443 2.638257 2.986489 16 N 2.123563 2.127741 2.124722 1.505710 2.128989 17 O 3.772067 3.201980 2.425026 3.649613 3.930201 18 H 4.631972 3.809307 3.183191 4.382295 4.586837 11 12 13 14 15 11 H 0.000000 12 H 1.784430 0.000000 13 C 2.681158 3.405765 0.000000 14 H 2.974233 3.617984 1.097643 0.000000 15 H 2.390999 3.633654 1.096820 1.797001 0.000000 16 N 2.129026 2.120729 1.525045 2.112416 2.117621 17 O 3.942767 4.441360 1.385724 2.081263 2.086662 18 H 4.525046 5.260569 1.947799 2.460333 2.319704 16 17 18 16 N 0.000000 17 O 2.330492 0.000000 18 H 3.192042 0.967472 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): 4.5711980 2.7304046 2.7200926 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 285.8816734887 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= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000058 -0.000043 0.000202 Rot= 1.000000 -0.000005 -0.000001 0.000007 Ang= 0.00 deg. B after Tr= 0.007282 0.004332 -0.024351 Rot= 0.999999 0.000790 -0.000334 -0.000975 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393243065 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -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 6 0.000098780 0.000025581 -0.000262614 2 1 -0.000016453 0.000069368 0.000055052 3 1 0.000105944 -0.000008790 0.000103468 4 1 0.000043428 0.000039997 0.000009966 5 6 -0.000265214 0.000391204 -0.000243177 6 1 0.000089927 -0.000058456 -0.000053679 7 1 0.000077417 -0.000129961 -0.000047411 8 1 0.000198311 0.000045671 -0.000035361 9 6 0.000118336 0.000028685 0.000037424 10 1 -0.000138011 -0.000098546 -0.000046866 11 1 -0.000168234 0.000026418 -0.000015914 12 1 -0.000167084 0.000047090 -0.000069331 13 6 -0.000155398 -0.000152559 0.001121747 14 1 -0.000480655 -0.000133704 0.000008743 15 1 -0.000153469 -0.000144892 0.000074924 16 7 0.000326501 0.000441114 -0.000763687 17 8 0.000404422 -0.000110743 0.000026488 18 1 0.000081451 -0.000277478 0.000100230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121747 RMS 0.000249022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577148 RMS 0.000235011 Search for a local minimum. Step number 33 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 28 27 30 29 32 31 33 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00096 0.00012 0.00231 0.00231 0.00614 Eigenvalues --- 0.04303 0.04946 0.05236 0.05348 0.05762 Eigenvalues --- 0.05838 0.05860 0.05879 0.05904 0.06032 Eigenvalues --- 0.07530 0.09060 0.12793 0.13380 0.13945 Eigenvalues --- 0.14638 0.14781 0.15495 0.15955 0.15999 Eigenvalues --- 0.16002 0.16140 0.16436 0.17029 0.17110 Eigenvalues --- 0.17918 0.24805 0.28083 0.29439 0.30627 Eigenvalues --- 0.33866 0.34158 0.34617 0.34652 0.34666 Eigenvalues --- 0.34740 0.34810 0.34953 0.34988 0.35232 Eigenvalues --- 0.35369 0.43135 0.52361 RFO step: Lambda=-1.04386354D-03 EMin=-9.62887647D-04 I= 1 Eig= -9.63D-04 Dot1= -1.59D-04 I= 1 Stepn= -5.54D-01 RXN= 5.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.59D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.54D-01 in eigenvector direction(s). Step.Grad= 2.15D-05. Quartic linear search produced a step of 0.01213. Iteration 1 RMS(Cart)= 0.05189390 RMS(Int)= 0.00832988 Iteration 2 RMS(Cart)= 0.00848584 RMS(Int)= 0.00017989 Iteration 3 RMS(Cart)= 0.00016767 RMS(Int)= 0.00005068 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 -0.00002 0.00000 0.00201 0.00201 2.05774 R2 2.06083 -0.00005 0.00000 -0.00094 -0.00094 2.05989 R3 2.05950 -0.00003 0.00000 -0.00044 -0.00044 2.05906 R4 2.85824 0.00006 0.00000 -0.02145 -0.02144 2.83679 R5 2.05950 -0.00005 0.00000 -0.00048 -0.00048 2.05903 R6 2.06070 0.00007 0.00000 0.00027 0.00027 2.06097 R7 2.05496 0.00020 0.00000 0.00146 0.00146 2.05642 R8 2.85661 -0.00020 0.00000 -0.02201 -0.02201 2.83461 R9 2.06073 -0.00005 0.00000 -0.00203 -0.00203 2.05870 R10 2.06060 0.00005 0.00000 -0.00138 -0.00138 2.05923 R11 2.05958 -0.00002 0.00000 0.00030 0.00030 2.05988 R12 2.84538 0.00036 0.00000 0.00560 0.00560 2.85098 R13 2.07424 0.00007 0.00000 0.00536 0.00536 2.07960 R14 2.07269 0.00007 0.00000 0.00394 0.00394 2.07663 R15 2.88192 -0.00158 -0.00001 -0.02357 -0.02359 2.85833 R16 2.61864 0.00049 0.00001 -0.02034 -0.02032 2.59832 R17 1.82826 -0.00014 0.00001 -0.01382 -0.01381 1.81445 A1 1.92394 -0.00013 0.00000 -0.00488 -0.00489 1.91904 A2 1.93496 -0.00006 0.00001 0.00014 0.00014 1.93511 A3 1.89529 0.00007 0.00000 0.00642 0.00641 1.90170 A4 1.92217 -0.00008 0.00000 -0.00379 -0.00379 1.91838 A5 1.89563 0.00018 -0.00001 0.00353 0.00352 1.89915 A6 1.89091 0.00004 -0.00001 -0.00111 -0.00112 1.88979 A7 1.92076 -0.00010 0.00000 -0.00534 -0.00534 1.91542 A8 1.93505 -0.00003 0.00001 0.00281 0.00280 1.93786 A9 1.89086 0.00015 0.00000 -0.00035 -0.00036 1.89049 A10 1.92546 -0.00007 0.00000 -0.00490 -0.00491 1.92056 A11 1.89590 0.00019 -0.00001 0.00329 0.00328 1.89919 A12 1.89485 -0.00014 0.00000 0.00477 0.00476 1.89960 A13 1.92530 -0.00019 0.00000 -0.00412 -0.00412 1.92118 A14 1.91726 -0.00017 0.00000 -0.00291 -0.00292 1.91434 A15 1.90470 0.00016 0.00000 0.00185 0.00184 1.90655 A16 1.91735 -0.00017 0.00000 -0.00356 -0.00357 1.91378 A17 1.90482 0.00015 0.00000 0.00151 0.00151 1.90633 A18 1.89402 0.00022 0.00000 0.00749 0.00747 1.90150 A19 1.91891 -0.00006 0.00000 0.01409 0.01399 1.93290 A20 1.85282 -0.00001 0.00002 -0.01258 -0.01262 1.84020 A21 1.97865 0.00051 0.00000 0.00484 0.00451 1.98316 A22 1.86046 -0.00019 0.00001 -0.00288 -0.00280 1.85766 A23 1.98770 0.00018 -0.00001 0.01303 0.01290 2.00061 A24 1.85502 -0.00051 -0.00002 -0.02065 -0.02074 1.83428 A25 1.91204 0.00009 0.00000 0.00766 0.00763 1.91967 A26 1.91468 0.00001 0.00000 0.00352 0.00346 1.91814 A27 1.91045 -0.00002 0.00001 -0.00799 -0.00797 1.90248 A28 1.91629 0.00010 0.00000 0.00342 0.00339 1.91968 A29 1.91784 -0.00030 0.00000 -0.00247 -0.00245 1.91539 A30 1.89243 0.00011 0.00000 -0.00430 -0.00430 1.88812 A31 1.92806 0.00026 -0.00001 -0.00424 -0.00425 1.92381 D1 1.07302 -0.00017 0.00001 -0.08777 -0.08778 0.98524 D2 -3.10544 0.00002 0.00000 -0.07656 -0.07655 3.10119 D3 -1.03096 0.00015 0.00000 -0.08452 -0.08452 -1.11549 D4 -3.11772 -0.00018 0.00001 -0.08787 -0.08787 3.07759 D5 -1.01300 0.00001 0.00000 -0.07666 -0.07664 -1.08964 D6 1.06148 0.00014 0.00000 -0.08462 -0.08461 0.97687 D7 -1.02994 -0.00016 0.00000 -0.09104 -0.09105 -1.12099 D8 1.07478 0.00004 -0.00001 -0.07983 -0.07982 0.99496 D9 -3.13393 0.00017 -0.00001 -0.08779 -0.08779 3.06147 D10 1.02143 0.00006 0.00000 0.09251 0.09251 1.11395 D11 -1.08230 -0.00008 0.00001 0.08122 0.08122 -1.00108 D12 3.12092 -0.00009 0.00001 0.08592 0.08593 -3.07633 D13 3.10765 0.00014 -0.00001 0.08777 0.08777 -3.08777 D14 1.00391 0.00000 0.00000 0.07649 0.07648 1.08039 D15 -1.07605 -0.00001 0.00001 0.08118 0.08119 -0.99486 D16 -1.08136 0.00009 -0.00001 0.08656 0.08656 -0.99480 D17 3.09809 -0.00005 0.00000 0.07527 0.07527 -3.10983 D18 1.01813 -0.00007 0.00000 0.07997 0.07997 1.09811 D19 1.03691 -0.00002 0.00001 0.01523 0.01524 1.05215 D20 3.13905 0.00016 0.00000 0.02904 0.02904 -3.11509 D21 -1.04865 -0.00007 0.00000 0.02544 0.02545 -1.02320 D22 -3.14111 -0.00006 0.00001 0.01225 0.01225 -3.12887 D23 -1.03897 0.00013 0.00000 0.02606 0.02605 -1.01292 D24 1.05652 -0.00011 0.00000 0.02246 0.02246 1.07897 D25 -1.05201 -0.00004 0.00001 0.01324 0.01325 -1.03877 D26 1.05013 0.00014 0.00000 0.02705 0.02705 1.07718 D27 -3.13757 -0.00009 0.00000 0.02346 0.02346 -3.11411 D28 -1.07477 -0.00022 0.00001 -0.00189 -0.00197 -1.07674 D29 3.10796 -0.00013 0.00000 -0.00479 -0.00487 3.10309 D30 1.01344 -0.00015 0.00001 -0.00487 -0.00493 1.00850 D31 -3.12013 -0.00006 -0.00001 -0.01060 -0.01059 -3.13072 D32 1.06260 0.00003 -0.00001 -0.01350 -0.01349 1.04910 D33 -1.03193 0.00001 -0.00001 -0.01358 -0.01356 -1.04548 D34 1.03687 0.00010 0.00000 -0.01334 -0.01329 1.02358 D35 -1.06358 0.00019 0.00000 -0.01624 -0.01619 -1.07978 D36 3.12508 0.00017 0.00000 -0.01632 -0.01625 3.10883 D37 -1.32372 -0.00033 0.00000 -0.25910 -0.25922 -1.58294 D38 0.88780 0.00019 -0.00001 -0.22385 -0.22370 0.66409 D39 2.93077 -0.00027 -0.00001 -0.23350 -0.23355 2.69722 Item Value Threshold Converged? Maximum Force 0.001577 0.000002 NO RMS Force 0.000235 0.000001 NO Maximum Displacement 0.297594 0.000006 NO RMS Displacement 0.056383 0.000004 NO Predicted change in Energy=-3.065442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238439 0.998618 1.225878 2 1 0 0.849865 0.963878 1.236427 3 1 0 -0.577276 2.034233 1.196079 4 1 0 -0.651349 0.498048 2.101192 5 6 0 -0.211167 -1.113820 -0.031060 6 1 0 -0.617481 -1.650497 0.825732 7 1 0 -0.539103 -1.592094 -0.954725 8 1 0 0.875929 -1.082836 0.007238 9 6 0 -2.245742 0.276608 -0.007362 10 1 0 -2.614196 1.301815 -0.012104 11 1 0 -2.595519 -0.250680 -0.894526 12 1 0 -2.599127 -0.236405 0.887135 13 6 0 -0.266369 1.039534 -1.227219 14 1 0 -0.721917 2.038565 -1.153284 15 1 0 -0.662427 0.494371 -2.095278 16 7 0 -0.737150 0.290610 -0.000301 17 8 0 1.105465 1.051246 -1.135167 18 1 0 1.496033 1.136354 -2.008166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088910 0.000000 3 H 1.090045 1.784383 0.000000 4 H 1.089606 1.794007 1.784540 0.000000 5 C 2.458258 2.655023 3.398550 2.708944 0.000000 6 H 2.705846 3.026010 3.703513 2.498838 1.089590 7 H 3.399590 3.641891 4.216356 3.704041 1.090617 8 H 2.656944 2.387598 3.638856 3.035855 1.088212 9 C 2.464030 3.406191 2.705789 2.652758 2.464417 10 H 2.696062 3.697669 2.478948 2.994133 3.407375 11 H 3.407739 4.229277 3.696587 3.648933 2.678753 12 H 2.685680 3.668546 3.055998 2.409812 2.704680 13 C 2.453597 2.705782 2.637890 3.394074 2.463895 14 H 2.641146 3.055515 2.353815 3.601359 3.384935 15 H 3.385869 3.688865 3.634756 4.196486 2.655355 16 N 1.501167 2.121651 2.120638 2.113449 1.500009 17 O 2.717238 2.386928 3.038518 3.723768 2.764071 18 H 3.672384 3.312804 3.920712 4.680332 3.447719 6 7 8 9 10 6 H 0.000000 7 H 1.783138 0.000000 8 H 1.795117 1.785226 0.000000 9 C 2.656881 2.702251 3.404869 0.000000 10 H 3.661282 3.683647 4.227045 1.089418 0.000000 11 H 2.971768 2.455985 3.681931 1.089695 1.785849 12 H 2.435230 3.077992 3.683297 1.090040 1.781847 13 C 3.402081 2.659718 2.707986 2.447044 2.656612 14 H 4.187671 3.640677 3.693653 2.596088 2.329338 15 H 3.624193 2.381051 3.045439 2.629392 2.966645 16 N 2.112948 2.120075 2.118593 1.508674 2.132130 17 O 3.756739 3.118399 2.431478 3.619751 3.893576 18 H 4.501607 3.563137 3.061240 4.329349 4.572267 11 12 13 14 15 11 H 0.000000 12 H 1.781722 0.000000 13 C 2.683332 3.397097 0.000000 14 H 2.969508 3.586463 1.100478 0.000000 15 H 2.394525 3.630375 1.098904 1.809814 0.000000 16 N 2.132174 2.128907 1.512564 2.094027 2.106188 17 O 3.930674 4.412681 1.374969 2.077125 2.087430 18 H 4.461485 5.199766 1.930107 2.542461 2.253593 16 17 18 16 N 0.000000 17 O 2.293844 0.000000 18 H 3.119921 0.960163 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): 4.6126624 2.7813971 2.7767975 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 287.6767797613 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= 4.48D-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= 0.001187 0.022466 0.002137 Rot= 0.999988 -0.002977 -0.000620 -0.003789 Ang= -0.56 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392448005 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 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 6 0.001251300 0.001222099 0.005531663 2 1 -0.001043754 0.000281480 0.000023874 3 1 -0.000416282 0.000283595 0.000292638 4 1 0.000686650 -0.000226352 0.000637532 5 6 0.000733347 -0.004811478 0.000779120 6 1 0.000913991 -0.000469795 0.000534155 7 1 -0.000404423 -0.000296866 0.000094418 8 1 -0.000659706 -0.000180249 0.000082617 9 6 -0.000083685 -0.000781238 0.000953550 10 1 0.000116421 0.000799689 0.000153634 11 1 0.000183875 -0.000313469 -0.000648453 12 1 0.000574431 -0.000016039 0.000003492 13 6 -0.005370405 0.000587665 0.001134359 14 1 0.000984151 -0.001216909 -0.002683998 15 1 0.001081152 0.002498222 0.000172091 16 7 -0.009262284 -0.000359560 -0.000709617 17 8 0.006016104 0.002404373 -0.000695733 18 1 0.004699118 0.000594831 -0.005655342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009262284 RMS 0.002342917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010986405 RMS 0.002505168 Search for a local minimum. Step number 34 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 28 27 30 29 32 31 34 33 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91115. Iteration 1 RMS(Cart)= 0.04954915 RMS(Int)= 0.00532580 Iteration 2 RMS(Cart)= 0.00447498 RMS(Int)= 0.00006533 Iteration 3 RMS(Cart)= 0.00005992 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 -0.00105 -0.00183 0.00000 -0.00183 2.05591 R2 2.05989 0.00039 0.00086 0.00000 0.00086 2.06074 R3 2.05906 0.00036 0.00040 0.00000 0.00040 2.05946 R4 2.83679 0.00619 0.01954 0.00000 0.01954 2.85633 R5 2.05903 0.00031 0.00044 0.00000 0.00044 2.05946 R6 2.06097 0.00017 -0.00025 0.00000 -0.00025 2.06072 R7 2.05642 -0.00066 -0.00133 0.00000 -0.00133 2.05509 R8 2.83461 0.00557 0.02005 0.00000 0.02005 2.85466 R9 2.05870 0.00071 0.00185 0.00000 0.00185 2.06055 R10 2.05923 0.00062 0.00126 0.00000 0.00126 2.06048 R11 2.05988 -0.00018 -0.00027 0.00000 -0.00027 2.05961 R12 2.85098 -0.00079 -0.00510 0.00000 -0.00510 2.84588 R13 2.07960 -0.00169 -0.00488 0.00000 -0.00488 2.07472 R14 2.07663 -0.00177 -0.00359 0.00000 -0.00359 2.07304 R15 2.85833 0.01099 0.02149 0.00000 0.02149 2.87982 R16 2.59832 0.01029 0.01852 0.00000 0.01852 2.61683 R17 1.81445 0.00711 0.01258 0.00000 0.01258 1.82703 A1 1.91904 -0.00008 0.00446 0.00000 0.00446 1.92350 A2 1.93511 -0.00051 -0.00013 0.00000 -0.00013 1.93497 A3 1.90170 0.00003 -0.00584 0.00000 -0.00584 1.89586 A4 1.91838 -0.00026 0.00345 0.00000 0.00345 1.92183 A5 1.89915 0.00007 -0.00321 0.00000 -0.00321 1.89595 A6 1.88979 0.00077 0.00102 0.00000 0.00102 1.89081 A7 1.91542 -0.00028 0.00487 0.00000 0.00487 1.92029 A8 1.93786 -0.00072 -0.00255 0.00000 -0.00255 1.93530 A9 1.89049 0.00093 0.00033 0.00000 0.00033 1.89082 A10 1.92056 0.00004 0.00447 0.00000 0.00447 1.92503 A11 1.89919 0.00006 -0.00299 0.00000 -0.00299 1.89620 A12 1.89960 0.00000 -0.00433 0.00000 -0.00433 1.89527 A13 1.92118 0.00043 0.00376 0.00000 0.00376 1.92494 A14 1.91434 0.00044 0.00266 0.00000 0.00266 1.91700 A15 1.90655 -0.00035 -0.00168 0.00000 -0.00168 1.90487 A16 1.91378 0.00050 0.00325 0.00000 0.00325 1.91703 A17 1.90633 -0.00037 -0.00137 0.00000 -0.00137 1.90495 A18 1.90150 -0.00066 -0.00681 0.00000 -0.00681 1.89469 A19 1.93290 -0.00065 -0.01274 0.00000 -0.01274 1.92016 A20 1.84020 -0.00043 0.01150 0.00000 0.01151 1.85170 A21 1.98316 -0.00321 -0.00411 0.00000 -0.00409 1.97908 A22 1.85766 -0.00122 0.00255 0.00000 0.00255 1.86020 A23 2.00061 -0.00373 -0.01176 0.00000 -0.01175 1.98886 A24 1.83428 0.01038 0.01890 0.00000 0.01890 1.85319 A25 1.91967 -0.00043 -0.00695 0.00000 -0.00695 1.91272 A26 1.91814 -0.00050 -0.00315 0.00000 -0.00315 1.91499 A27 1.90248 0.00083 0.00726 0.00000 0.00726 1.90974 A28 1.91968 -0.00024 -0.00308 0.00000 -0.00308 1.91660 A29 1.91539 0.00032 0.00223 0.00000 0.00223 1.91762 A30 1.88812 0.00004 0.00392 0.00000 0.00392 1.89204 A31 1.92381 0.00359 0.00387 0.00000 0.00387 1.92769 D1 0.98524 0.00076 0.07998 0.00000 0.07999 1.06522 D2 3.10119 -0.00014 0.06975 0.00000 0.06975 -3.11224 D3 -1.11549 0.00012 0.07701 0.00000 0.07701 -1.03847 D4 3.07759 0.00073 0.08006 0.00000 0.08007 -3.12553 D5 -1.08964 -0.00017 0.06983 0.00000 0.06983 -1.01981 D6 0.97687 0.00009 0.07709 0.00000 0.07709 1.05396 D7 -1.12099 0.00090 0.08296 0.00000 0.08296 -1.03803 D8 0.99496 0.00000 0.07273 0.00000 0.07273 1.06769 D9 3.06147 0.00026 0.07999 0.00000 0.07999 3.14146 D10 1.11395 -0.00113 -0.08429 0.00000 -0.08430 1.02965 D11 -1.00108 -0.00007 -0.07401 0.00000 -0.07401 -1.07509 D12 -3.07633 -0.00017 -0.07830 0.00000 -0.07830 3.12856 D13 -3.08777 -0.00089 -0.07997 0.00000 -0.07997 3.11544 D14 1.08039 0.00017 -0.06968 0.00000 -0.06968 1.01070 D15 -0.99486 0.00007 -0.07397 0.00000 -0.07397 -1.06884 D16 -0.99480 -0.00081 -0.07887 0.00000 -0.07887 -1.07367 D17 -3.10983 0.00025 -0.06858 0.00000 -0.06858 3.10478 D18 1.09811 0.00015 -0.07287 0.00000 -0.07287 1.02524 D19 1.05215 0.00048 -0.01389 0.00000 -0.01389 1.03826 D20 -3.11509 -0.00053 -0.02646 0.00000 -0.02646 -3.14156 D21 -1.02320 -0.00026 -0.02319 0.00000 -0.02319 -1.04639 D22 -3.12887 0.00057 -0.01116 0.00000 -0.01116 -3.14002 D23 -1.01292 -0.00045 -0.02374 0.00000 -0.02374 -1.03665 D24 1.07897 -0.00018 -0.02046 0.00000 -0.02046 1.05851 D25 -1.03877 0.00056 -0.01207 0.00000 -0.01207 -1.05084 D26 1.07718 -0.00046 -0.02465 0.00000 -0.02465 1.05253 D27 -3.11411 -0.00019 -0.02137 0.00000 -0.02137 -3.13549 D28 -1.07674 -0.00074 0.00179 0.00000 0.00180 -1.07494 D29 3.10309 -0.00092 0.00444 0.00000 0.00445 3.10754 D30 1.00850 -0.00084 0.00450 0.00000 0.00450 1.01301 D31 -3.13072 0.00078 0.00965 0.00000 0.00965 -3.12108 D32 1.04910 0.00060 0.01230 0.00000 0.01229 1.06140 D33 -1.04548 0.00068 0.01235 0.00000 0.01235 -1.03313 D34 1.02358 0.00035 0.01211 0.00000 0.01211 1.03569 D35 -1.07978 0.00017 0.01476 0.00000 0.01475 -1.06503 D36 3.10883 0.00025 0.01481 0.00000 0.01481 3.12363 D37 -1.58294 0.00387 0.23619 0.00000 0.23620 -1.34675 D38 0.66409 -0.00355 0.20383 0.00000 0.20382 0.86791 D39 2.69722 -0.00030 0.21280 0.00000 0.21280 2.91002 Item Value Threshold Converged? Maximum Force 0.010986 0.000002 NO RMS Force 0.002505 0.000001 NO Maximum Displacement 0.271676 0.000006 NO RMS Displacement 0.051421 0.000004 NO Predicted change in Energy=-4.167549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245200 0.994791 1.237308 2 1 0 0.842406 1.010957 1.215661 3 1 0 -0.637156 2.012415 1.236668 4 1 0 -0.608063 0.453982 2.111125 5 6 0 -0.229699 -1.135842 -0.010888 6 1 0 -0.585734 -1.634809 0.890211 7 1 0 -0.618646 -1.640730 -0.895743 8 1 0 0.857232 -1.112242 -0.037240 9 6 0 -2.248066 0.284821 -0.016998 10 1 0 -2.605925 1.314796 -0.009929 11 1 0 -2.596229 -0.230301 -0.912719 12 1 0 -2.604109 -0.236508 0.871443 13 6 0 -0.248200 1.022356 -1.240194 14 1 0 -0.682674 2.029306 -1.188644 15 1 0 -0.651105 0.483444 -2.106602 16 7 0 -0.742175 0.285161 -0.001278 17 8 0 1.134636 1.015832 -1.167359 18 1 0 1.518736 1.280119 -2.014333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087942 0.000000 3 H 1.090499 1.786746 0.000000 4 H 1.089817 1.793303 1.787242 0.000000 5 C 2.469379 2.694918 3.410856 2.678365 0.000000 6 H 2.674180 3.024166 3.664003 2.419541 1.089821 7 H 3.411061 3.691090 4.230011 3.664586 1.090486 8 H 2.698040 2.465351 3.690463 3.035724 1.087507 9 C 2.467552 3.405546 2.674190 2.692050 2.468223 10 H 2.689056 3.672244 2.432433 3.038309 3.413514 11 H 3.413327 4.230241 3.672548 3.683026 2.689566 12 H 2.685965 3.681457 3.009975 2.449039 2.687961 13 C 2.477657 2.687151 2.695617 3.418171 2.483819 14 H 2.673358 3.023837 2.425798 3.657279 3.407412 15 H 3.407046 3.680527 3.676330 4.218049 2.681731 16 N 1.511507 2.125704 2.127662 2.123378 1.510620 17 O 2.772510 2.400877 3.148296 3.755148 2.797953 18 H 3.710263 3.311002 3.969022 4.714359 3.592727 6 7 8 9 10 6 H 0.000000 7 H 1.786267 0.000000 8 H 1.793152 1.787329 0.000000 9 C 2.696545 2.671133 3.405154 0.000000 10 H 3.686678 3.670024 4.229032 1.090395 0.000000 11 H 3.043894 2.429081 3.670243 1.090360 1.789538 12 H 2.455492 3.006136 3.684223 1.089898 1.784198 13 C 3.422438 2.710702 2.688046 2.457566 2.675433 14 H 4.213879 3.682262 3.683255 2.620388 2.366176 15 H 3.670443 2.445270 3.017209 2.637457 2.984712 16 N 2.122619 2.127060 2.124178 1.505973 2.129269 17 O 3.770831 3.194542 2.425453 3.646969 3.926935 18 H 4.621902 3.788272 3.173307 4.378215 4.586029 11 12 13 14 15 11 H 0.000000 12 H 1.784190 0.000000 13 C 2.681348 3.405005 0.000000 14 H 2.973827 3.615215 1.097895 0.000000 15 H 2.391296 3.633360 1.097005 1.798147 0.000000 16 N 2.129306 2.121457 1.523936 2.110786 2.116600 17 O 3.941706 4.438838 1.384768 2.080913 2.086740 18 H 4.519719 5.256017 1.946226 2.467640 2.313312 16 17 18 16 N 0.000000 17 O 2.327240 0.000000 18 H 3.186542 0.966822 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): 4.5748469 2.7348591 2.7249650 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 286.0377673178 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000084 0.001914 0.000379 Rot= 1.000000 -0.000272 -0.000027 -0.000310 Ang= -0.05 deg. B after Tr= -0.001257 -0.020557 -0.001643 Rot= 0.999990 0.002703 0.000592 0.003479 Ang= 0.51 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393250166 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -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 6 0.000202517 0.000121515 0.000226061 2 1 -0.000106405 0.000083299 0.000053133 3 1 0.000056854 0.000015415 0.000116534 4 1 0.000098325 0.000012465 0.000062142 5 6 -0.000184345 -0.000054239 -0.000139839 6 1 0.000159342 -0.000089029 -0.000001082 7 1 0.000035042 -0.000139124 -0.000034385 8 1 0.000120691 0.000034109 -0.000024525 9 6 0.000101327 -0.000037117 0.000114835 10 1 -0.000113339 -0.000019052 -0.000027578 11 1 -0.000136009 -0.000003406 -0.000070987 12 1 -0.000097836 0.000041345 -0.000062661 13 6 -0.000616790 -0.000101693 0.001133906 14 1 -0.000369865 -0.000232261 -0.000220892 15 1 -0.000042852 0.000085528 0.000075543 16 7 -0.000453229 0.000393457 -0.000799580 17 8 0.000870021 0.000006554 -0.000007108 18 1 0.000476550 -0.000117766 -0.000393517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133906 RMS 0.000286985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323150 RMS 0.000220713 Search for a local minimum. Step number 35 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 14 17 16 18 19 20 22 21 23 24 26 25 28 27 30 29 32 31 34 33 35 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00021 0.00196 0.00230 0.00410 0.00567 Eigenvalues --- 0.03120 0.04407 0.04889 0.05211 0.05582 Eigenvalues --- 0.05815 0.05855 0.05872 0.05902 0.06009 Eigenvalues --- 0.08538 0.09310 0.11991 0.13389 0.13680 Eigenvalues --- 0.14078 0.15042 0.15699 0.15855 0.15998 Eigenvalues --- 0.16002 0.16077 0.16409 0.17297 0.17609 Eigenvalues --- 0.21430 0.24692 0.28275 0.29806 0.32448 Eigenvalues --- 0.34020 0.34170 0.34544 0.34647 0.34672 Eigenvalues --- 0.34738 0.34797 0.34818 0.35061 0.35641 Eigenvalues --- 0.37028 0.44466 0.54059 RFO step: Lambda=-2.96234237D-04 EMin=-2.06439840D-04 Quartic linear search produced a step of 0.00249. Iteration 1 RMS(Cart)= 0.02620076 RMS(Int)= 0.04417310 Iteration 2 RMS(Cart)= 0.03268729 RMS(Int)= 0.00767588 Iteration 3 RMS(Cart)= 0.00697635 RMS(Int)= 0.00015477 Iteration 4 RMS(Cart)= 0.00014495 RMS(Int)= 0.00001450 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05591 -0.00011 0.00000 0.00049 0.00049 2.05640 R2 2.06074 -0.00001 0.00000 -0.00281 -0.00281 2.05793 R3 2.05946 0.00001 0.00000 -0.00156 -0.00156 2.05789 R4 2.85633 0.00057 0.00000 0.00872 0.00871 2.86505 R5 2.05946 -0.00001 0.00000 -0.00145 -0.00145 2.05801 R6 2.06072 0.00008 0.00000 -0.00192 -0.00192 2.05880 R7 2.05509 0.00012 0.00000 -0.00209 -0.00209 2.05300 R8 2.85466 0.00028 0.00000 0.00712 0.00712 2.86178 R9 2.06055 0.00002 0.00000 -0.00198 -0.00198 2.05856 R10 2.06048 0.00010 0.00000 -0.00217 -0.00217 2.05831 R11 2.05961 -0.00004 0.00000 0.00022 0.00022 2.05983 R12 2.84588 0.00025 0.00000 0.00909 0.00909 2.85497 R13 2.07472 -0.00008 0.00000 0.00041 0.00041 2.07513 R14 2.07304 -0.00009 0.00000 -0.00223 -0.00223 2.07081 R15 2.87982 -0.00055 -0.00001 0.00685 0.00684 2.88667 R16 2.61683 0.00132 0.00000 0.00835 0.00834 2.62517 R17 1.82703 0.00050 0.00000 -0.00342 -0.00343 1.82360 A1 1.92350 -0.00012 0.00000 0.00167 0.00166 1.92516 A2 1.93497 -0.00010 0.00000 0.00360 0.00360 1.93857 A3 1.89586 0.00007 0.00000 -0.00215 -0.00216 1.89370 A4 1.92183 -0.00009 0.00000 0.00001 0.00001 1.92184 A5 1.89595 0.00016 0.00000 -0.00521 -0.00521 1.89074 A6 1.89081 0.00009 0.00000 0.00186 0.00186 1.89267 A7 1.92029 -0.00011 0.00000 -0.00345 -0.00347 1.91682 A8 1.93530 -0.00008 0.00000 0.00562 0.00561 1.94092 A9 1.89082 0.00022 0.00000 -0.00028 -0.00029 1.89054 A10 1.92503 -0.00006 0.00000 0.00334 0.00334 1.92837 A11 1.89620 0.00018 0.00000 -0.00528 -0.00529 1.89091 A12 1.89527 -0.00013 0.00000 -0.00020 -0.00020 1.89507 A13 1.92494 -0.00013 0.00000 0.00173 0.00172 1.92665 A14 1.91700 -0.00011 0.00000 0.00087 0.00087 1.91787 A15 1.90487 0.00011 0.00000 -0.00381 -0.00382 1.90105 A16 1.91703 -0.00011 0.00000 0.00096 0.00096 1.91799 A17 1.90495 0.00011 0.00000 -0.00333 -0.00333 1.90163 A18 1.89469 0.00013 0.00000 0.00355 0.00356 1.89825 A19 1.92016 -0.00012 0.00000 0.01817 0.01819 1.93835 A20 1.85170 -0.00003 0.00000 -0.00918 -0.00922 1.84248 A21 1.97908 0.00020 0.00000 -0.02211 -0.02214 1.95694 A22 1.86020 -0.00025 0.00000 0.00784 0.00782 1.86803 A23 1.98886 -0.00014 0.00000 -0.00054 -0.00059 1.98827 A24 1.85319 0.00034 0.00000 0.00640 0.00635 1.85953 A25 1.91272 0.00003 0.00000 0.00361 0.00364 1.91636 A26 1.91499 -0.00003 0.00000 -0.00014 -0.00017 1.91482 A27 1.90974 0.00006 0.00000 -0.01128 -0.01130 1.89844 A28 1.91660 0.00008 0.00000 0.00099 0.00098 1.91758 A29 1.91762 -0.00024 0.00000 0.00782 0.00783 1.92545 A30 1.89204 0.00010 0.00000 -0.00110 -0.00114 1.89090 A31 1.92769 0.00055 0.00000 -0.00564 -0.00564 1.92204 D1 1.06522 -0.00009 -0.00002 -0.01669 -0.01671 1.04851 D2 -3.11224 0.00001 -0.00002 -0.01329 -0.01332 -3.12556 D3 -1.03847 0.00015 -0.00002 -0.02153 -0.02154 -1.06002 D4 -3.12553 -0.00010 -0.00002 -0.01896 -0.01898 3.13867 D5 -1.01981 0.00000 -0.00002 -0.01557 -0.01559 -1.03540 D6 1.05396 0.00014 -0.00002 -0.02380 -0.02381 1.03015 D7 -1.03803 -0.00006 -0.00002 -0.02086 -0.02088 -1.05891 D8 1.06769 0.00003 -0.00002 -0.01746 -0.01749 1.05020 D9 3.14146 0.00017 -0.00002 -0.02570 -0.02571 3.11574 D10 1.02965 -0.00004 0.00002 0.01637 0.01637 1.04603 D11 -1.07509 -0.00008 0.00002 0.01365 0.01367 -1.06142 D12 3.12856 -0.00010 0.00002 0.00959 0.00961 3.13817 D13 3.11544 0.00005 0.00002 0.00904 0.00906 3.12450 D14 1.01070 0.00001 0.00002 0.00633 0.00635 1.01706 D15 -1.06884 -0.00001 0.00002 0.00227 0.00230 -1.06654 D16 -1.07367 0.00001 0.00002 0.00988 0.00989 -1.06378 D17 3.10478 -0.00003 0.00002 0.00716 0.00718 3.11196 D18 1.02524 -0.00005 0.00002 0.00311 0.00313 1.02837 D19 1.03826 0.00002 0.00000 0.00886 0.00885 1.04711 D20 -3.14156 0.00010 0.00001 0.01386 0.01386 -3.12769 D21 -1.04639 -0.00009 0.00001 0.02329 0.02329 -1.02310 D22 -3.14002 0.00000 0.00000 0.00663 0.00663 -3.13340 D23 -1.03665 0.00007 0.00001 0.01162 0.01163 -1.02502 D24 1.05851 -0.00011 0.00000 0.02105 0.02107 1.07958 D25 -1.05084 0.00001 0.00000 0.00794 0.00794 -1.04290 D26 1.05253 0.00009 0.00001 0.01293 0.01294 1.06548 D27 -3.13549 -0.00010 0.00001 0.02237 0.02238 -3.11311 D28 -1.07494 -0.00027 0.00000 -0.00207 -0.00210 -1.07704 D29 3.10754 -0.00020 0.00000 -0.00432 -0.00432 3.10322 D30 1.01301 -0.00021 0.00000 -0.00948 -0.00949 1.00352 D31 -3.12108 0.00000 0.00000 -0.02224 -0.02224 3.13987 D32 1.06140 0.00007 0.00000 -0.02448 -0.02446 1.03694 D33 -1.03313 0.00006 0.00000 -0.02965 -0.02963 -1.06276 D34 1.03569 0.00012 0.00000 -0.02913 -0.02917 1.00652 D35 -1.06503 0.00019 0.00000 -0.03138 -0.03138 -1.09641 D36 3.12363 0.00018 0.00000 -0.03655 -0.03655 3.08708 D37 -1.34675 0.00000 -0.00006 -0.44257 -0.44260 -1.78934 D38 0.86791 -0.00012 -0.00005 -0.43705 -0.43711 0.43080 D39 2.91002 -0.00028 -0.00005 -0.42360 -0.42368 2.48634 Item Value Threshold Converged? Maximum Force 0.001323 0.000002 NO RMS Force 0.000221 0.000001 NO Maximum Displacement 0.479887 0.000006 NO RMS Displacement 0.060397 0.000004 NO Predicted change in Energy=-1.901485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248303 1.001790 1.243655 2 1 0 0.839622 1.016571 1.224079 3 1 0 -0.640194 2.017826 1.237514 4 1 0 -0.616933 0.463499 2.115579 5 6 0 -0.212091 -1.125637 -0.029204 6 1 0 -0.571327 -1.642479 0.859537 7 1 0 -0.594752 -1.617619 -0.922772 8 1 0 0.873478 -1.088999 -0.050657 9 6 0 -2.252949 0.276398 -0.013863 10 1 0 -2.617318 1.302984 -0.008360 11 1 0 -2.594188 -0.242597 -0.908615 12 1 0 -2.604910 -0.246722 0.875294 13 6 0 -0.260230 1.062814 -1.229969 14 1 0 -0.718384 2.057762 -1.152382 15 1 0 -0.630409 0.526451 -2.110944 16 7 0 -0.742299 0.292640 -0.002014 17 8 0 1.125263 1.116692 -1.144328 18 1 0 1.515953 1.026173 -2.022059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088201 0.000000 3 H 1.089012 1.786769 0.000000 4 H 1.088990 1.795053 1.785350 0.000000 5 C 2.479400 2.695529 3.416022 2.699879 0.000000 6 H 2.691477 3.032197 3.680413 2.452522 1.089053 7 H 3.416831 3.688544 4.229108 3.682814 1.089468 8 H 2.702782 2.461610 3.688217 3.053548 1.086399 9 C 2.475106 3.412382 2.683188 2.691854 2.476094 10 H 2.696385 3.681219 2.443813 3.036016 3.418151 11 H 3.418178 4.233785 3.678787 3.681557 2.688403 12 H 2.692224 3.685425 3.019850 2.448422 2.704846 13 C 2.474405 2.689640 2.672993 3.417471 2.496692 14 H 2.660272 3.026389 2.391508 3.637519 3.413487 15 H 3.409588 3.677444 3.665579 4.227014 2.690359 16 N 1.516118 2.128345 2.126763 2.128170 1.514388 17 O 2.757236 2.387670 3.098718 3.753520 2.839024 18 H 3.711883 3.315860 4.032016 4.688908 3.404099 6 7 8 9 10 6 H 0.000000 7 H 1.782636 0.000000 8 H 1.795064 1.787659 0.000000 9 C 2.696807 2.676384 3.411775 0.000000 10 H 3.689861 3.668357 4.231906 1.089345 0.000000 11 H 3.029521 2.426650 3.671130 1.089211 1.788802 12 H 2.466545 3.025415 3.696755 1.090014 1.783981 13 C 3.432407 2.718638 2.703029 2.463391 2.665685 14 H 4.214407 3.684620 3.694581 2.612351 2.341886 15 H 3.678520 2.451543 3.019294 2.663253 2.995275 16 N 2.125132 2.125713 2.126506 1.510784 2.129914 17 O 3.808795 3.237900 2.474790 3.660105 3.915616 18 H 4.447700 3.557125 2.961950 4.335855 4.606033 11 12 13 14 15 11 H 0.000000 12 H 1.783946 0.000000 13 C 2.693460 3.412410 0.000000 14 H 2.978206 3.602929 1.098111 0.000000 15 H 2.427645 3.662523 1.095826 1.808727 0.000000 16 N 2.130234 2.128356 1.527557 2.107030 2.124800 17 O 3.967057 4.455555 1.389183 2.069955 2.089286 18 H 4.443286 5.195808 1.945141 2.610129 2.205559 16 17 18 16 N 0.000000 17 O 2.339174 0.000000 18 H 3.117428 0.965009 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): 4.5497268 2.7214529 2.7173095 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 285.5339376820 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= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.006351 0.043332 -0.001243 Rot= 0.999967 -0.005170 0.000388 -0.006207 Ang= -0.93 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393413110 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -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 6 -0.000394109 -0.001865295 -0.002009811 2 1 -0.000332500 0.000178751 0.000249872 3 1 -0.000118424 0.001022053 0.000427477 4 1 0.000110894 -0.000576953 0.000382157 5 6 -0.002466650 0.003663224 -0.000630390 6 1 0.000659446 -0.000245459 0.000642830 7 1 -0.000049304 -0.000800971 -0.000707230 8 1 0.000940701 0.000158908 0.000353294 9 6 0.003141660 -0.000411213 0.000729790 10 1 -0.000576988 0.000527350 -0.000000493 11 1 -0.000605841 -0.000266365 -0.000744810 12 1 0.000149114 0.000028833 -0.000100457 13 6 0.005305886 -0.000037759 0.003386980 14 1 -0.000477047 -0.001523771 -0.001493160 15 1 -0.000632124 0.001212310 0.000601370 16 7 -0.003426270 -0.001327298 0.002071876 17 8 -0.003124270 0.000892981 -0.002195901 18 1 0.001895823 -0.000629325 -0.000963395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005305886 RMS 0.001548814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832270 RMS 0.000893428 Search for a local minimum. Step number 36 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 30 34 35 36 DE= -1.63D-04 DEPred=-1.90D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 7.62D-01 DXNew= 3.7288D-01 2.2847D+00 Trust test= 8.57D-01 RLast= 7.62D-01 DXMaxT set to 3.73D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- -75.38961 0.00000 0.00206 0.00232 0.00414 Eigenvalues --- 0.00653 0.04351 0.04483 0.04978 0.05593 Eigenvalues --- 0.05802 0.05847 0.05878 0.05936 0.06028 Eigenvalues --- 0.06315 0.08910 0.09706 0.13259 0.13638 Eigenvalues --- 0.14047 0.14589 0.15601 0.15791 0.15998 Eigenvalues --- 0.16002 0.16067 0.16126 0.16588 0.17330 Eigenvalues --- 0.22271 0.24062 0.25651 0.29906 0.32578 Eigenvalues --- 0.33706 0.34134 0.34552 0.34649 0.34673 Eigenvalues --- 0.34752 0.34806 0.34827 0.34992 0.35357 Eigenvalues --- 0.44265 0.44477 0.58310 Eigenvalue 2 is 4.65D-09 Eigenvector: D37 D38 D39 D36 D35 1 -0.58110 -0.57388 -0.55630 -0.04802 -0.04124 D33 D34 D9 D32 D6 1 -0.03890 -0.03839 -0.03387 -0.03212 -0.03134 Use linear search instead of GDIIS. RFO step: Lambda=-7.53896148D+01 EMin=-7.53896140D+01 I= 1 Eig= -7.54D+01 Dot1= -4.85D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.85D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.26D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.373) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12372132 RMS(Int)= 0.00785880 Iteration 2 RMS(Cart)= 0.01367337 RMS(Int)= 0.00151582 Iteration 3 RMS(Cart)= 0.00020084 RMS(Int)= 0.00151107 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00151107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 -0.00033 0.00000 -0.01660 -0.01660 2.03980 R2 2.05793 0.00099 0.00000 0.07237 0.07237 2.13031 R3 2.05789 0.00055 0.00000 0.03936 0.03936 2.09726 R4 2.86505 -0.00160 0.00000 -0.15667 -0.15667 2.70838 R5 2.05801 0.00042 0.00000 0.03161 0.03161 2.08962 R6 2.05880 0.00096 0.00000 0.06371 0.06371 2.12251 R7 2.05300 0.00094 0.00000 0.05918 0.05918 2.11217 R8 2.86178 -0.00291 0.00000 -0.23118 -0.23118 2.63060 R9 2.05856 0.00069 0.00000 0.04862 0.04862 2.10719 R10 2.05831 0.00093 0.00000 0.05986 0.05986 2.11817 R11 2.05983 -0.00014 0.00000 -0.00761 -0.00761 2.05222 R12 2.85497 -0.00211 0.00000 -0.17039 -0.17039 2.68458 R13 2.07513 -0.00129 0.00000 -0.08746 -0.08746 1.98767 R14 2.07081 -0.00086 0.00000 -0.05624 -0.05624 2.01457 R15 2.88667 0.00143 0.00000 0.14249 0.14249 3.02916 R16 2.62517 -0.00141 0.00000 -0.19718 -0.19718 2.42800 R17 1.82360 0.00170 0.00000 0.08742 0.08742 1.91102 A1 1.92516 -0.00043 0.00000 -0.02222 -0.02287 1.90229 A2 1.93857 -0.00021 0.00000 -0.00821 -0.00813 1.93044 A3 1.89370 0.00032 0.00000 0.01795 0.01765 1.91134 A4 1.92184 -0.00009 0.00000 0.00048 0.00084 1.92269 A5 1.89074 0.00079 0.00000 0.04561 0.04545 1.93618 A6 1.89267 -0.00035 0.00000 -0.03204 -0.03182 1.86085 A7 1.91682 -0.00016 0.00000 -0.00395 -0.00486 1.91196 A8 1.94092 -0.00043 0.00000 -0.02501 -0.02512 1.91580 A9 1.89054 0.00040 0.00000 0.01364 0.01310 1.90364 A10 1.92837 -0.00009 0.00000 -0.00266 -0.00234 1.92603 A11 1.89091 0.00084 0.00000 0.04841 0.04809 1.93900 A12 1.89507 -0.00052 0.00000 -0.02833 -0.02822 1.86685 A13 1.92665 -0.00040 0.00000 -0.01995 -0.02040 1.90625 A14 1.91787 -0.00012 0.00000 -0.00089 -0.00064 1.91723 A15 1.90105 0.00050 0.00000 0.02781 0.02769 1.92874 A16 1.91799 -0.00008 0.00000 0.00184 0.00205 1.92004 A17 1.90163 0.00044 0.00000 0.02440 0.02426 1.92588 A18 1.89825 -0.00032 0.00000 -0.03299 -0.03276 1.86549 A19 1.93835 -0.00070 0.00000 -0.04213 -0.04659 1.89176 A20 1.84248 -0.00011 0.00000 -0.00609 -0.01137 1.83112 A21 1.95694 -0.00039 0.00000 -0.04269 -0.05197 1.90497 A22 1.86803 -0.00142 0.00000 -0.08485 -0.08353 1.78450 A23 1.98827 -0.00097 0.00000 -0.05956 -0.05813 1.93014 A24 1.85953 0.00383 0.00000 0.25190 0.24933 2.10887 A25 1.91636 -0.00026 0.00000 -0.02162 -0.02097 1.89539 A26 1.91482 -0.00035 0.00000 -0.02346 -0.02391 1.89091 A27 1.89844 0.00083 0.00000 0.05620 0.05599 1.95444 A28 1.91758 0.00041 0.00000 0.02461 0.02443 1.94201 A29 1.92545 -0.00086 0.00000 -0.04561 -0.04526 1.88019 A30 1.89090 0.00024 0.00000 0.01047 0.01066 1.90157 A31 1.92204 0.00237 0.00000 0.13254 0.13254 2.05458 D1 1.04851 -0.00031 0.00000 -0.01628 -0.01676 1.03175 D2 -3.12556 -0.00019 0.00000 -0.01438 -0.01433 -3.13990 D3 -1.06002 0.00039 0.00000 0.01788 0.01774 -1.04228 D4 3.13867 -0.00019 0.00000 -0.00644 -0.00645 3.13222 D5 -1.03540 -0.00006 0.00000 -0.00454 -0.00403 -1.03943 D6 1.03015 0.00052 0.00000 0.02772 0.02804 1.05819 D7 -1.05891 -0.00004 0.00000 0.00191 0.00155 -1.05737 D8 1.05020 0.00009 0.00000 0.00382 0.00397 1.05417 D9 3.11574 0.00067 0.00000 0.03607 0.03604 -3.13140 D10 1.04603 -0.00066 0.00000 -0.04464 -0.04531 1.00071 D11 -1.06142 -0.00032 0.00000 -0.01748 -0.01762 -1.07904 D12 3.13817 -0.00034 0.00000 -0.01744 -0.01727 3.12090 D13 3.12450 -0.00015 0.00000 -0.01440 -0.01453 3.10997 D14 1.01706 0.00019 0.00000 0.01276 0.01317 1.03022 D15 -1.06654 0.00017 0.00000 0.01280 0.01351 -1.05302 D16 -1.06378 -0.00007 0.00000 -0.00588 -0.00645 -1.07023 D17 3.11196 0.00027 0.00000 0.02129 0.02125 3.13321 D18 1.02837 0.00025 0.00000 0.02132 0.02159 1.04996 D19 1.04711 0.00033 0.00000 0.02242 0.02204 1.06915 D20 -3.12769 0.00005 0.00000 -0.00365 -0.00392 -3.13161 D21 -1.02310 -0.00061 0.00000 -0.03813 -0.03806 -1.06115 D22 -3.13340 0.00041 0.00000 0.02950 0.02949 -3.10391 D23 -1.02502 0.00012 0.00000 0.00343 0.00354 -1.02148 D24 1.07958 -0.00054 0.00000 -0.03105 -0.03060 1.04898 D25 -1.04290 0.00038 0.00000 0.02660 0.02641 -1.01648 D26 1.06548 0.00009 0.00000 0.00053 0.00046 1.06594 D27 -3.11311 -0.00056 0.00000 -0.03395 -0.03368 3.13640 D28 -1.07704 -0.00103 0.00000 -0.05538 -0.05747 -1.13451 D29 3.10322 -0.00070 0.00000 -0.03625 -0.03754 3.06568 D30 1.00352 -0.00084 0.00000 -0.04549 -0.04665 0.95687 D31 3.13987 0.00052 0.00000 0.03709 0.03533 -3.10799 D32 1.03694 0.00085 0.00000 0.05622 0.05526 1.09220 D33 -1.06276 0.00071 0.00000 0.04697 0.04615 -1.01660 D34 1.00652 0.00033 0.00000 0.01510 0.01722 1.02374 D35 -1.09641 0.00066 0.00000 0.03423 0.03715 -1.05926 D36 3.08708 0.00052 0.00000 0.02498 0.02804 3.11512 D37 -1.78934 0.00102 0.00000 0.07400 0.07123 -1.71811 D38 0.43080 -0.00111 0.00000 -0.07169 -0.06928 0.36152 D39 2.48634 -0.00089 0.00000 -0.04456 -0.04420 2.44214 Item Value Threshold Converged? Maximum Force 0.003832 0.000002 NO RMS Force 0.000893 0.000001 NO Maximum Displacement 0.594966 0.000006 NO RMS Displacement 0.131762 0.000004 NO Predicted change in Energy=-1.354514D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329362 0.900952 1.275980 2 1 0 0.748508 0.899846 1.333723 3 1 0 -0.698685 1.964574 1.331992 4 1 0 -0.765345 0.300669 2.101377 5 6 0 -0.253170 -1.023837 0.029433 6 1 0 -0.620860 -1.564826 0.920993 7 1 0 -0.582160 -1.562863 -0.899413 8 1 0 0.861771 -0.952913 0.063452 9 6 0 -2.163477 0.295513 0.001972 10 1 0 -2.542301 1.344226 0.011328 11 1 0 -2.526071 -0.219539 -0.925194 12 1 0 -2.517229 -0.232210 0.882731 13 6 0 -0.167344 1.041050 -1.233509 14 1 0 -0.623000 1.988847 -1.213355 15 1 0 -0.590417 0.481487 -2.036248 16 7 0 -0.743884 0.278640 0.053278 17 8 0 1.098306 1.185417 -1.401147 18 1 0 1.464749 1.072513 -2.336902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079416 0.000000 3 H 1.127310 1.796668 0.000000 4 H 1.109820 1.800015 1.834388 0.000000 5 C 2.294449 2.530827 3.290250 2.511889 0.000000 6 H 2.508197 2.849583 3.554102 2.212296 1.105777 7 H 3.296457 3.580853 4.175591 3.537096 1.123182 8 H 2.515122 2.249252 3.543437 2.893460 1.117713 9 C 2.313791 3.258594 2.588500 2.522360 2.321790 10 H 2.587071 3.574301 2.351150 2.935113 3.293656 11 H 3.305479 4.132625 3.633810 3.539901 2.593122 12 H 2.495088 3.485682 2.887005 2.199581 2.545732 13 C 2.518613 2.729360 2.777952 3.468030 2.422013 14 H 2.732494 3.091046 2.546588 3.722587 3.279871 15 H 3.348874 3.650268 3.681890 4.145267 2.578134 16 N 1.433213 2.062200 2.116489 2.048330 1.392054 17 O 3.047321 2.771900 3.362486 4.064929 2.958691 18 H 4.037472 3.743835 4.351666 5.026666 3.597981 6 7 8 9 10 6 H 0.000000 7 H 1.820818 0.000000 8 H 1.818793 1.839589 0.000000 9 C 2.585562 2.601272 3.273297 0.000000 10 H 3.603056 3.622536 4.106979 1.115076 0.000000 11 H 2.974564 2.363043 3.604543 1.120887 1.822826 12 H 2.318092 2.948079 3.550814 1.085988 1.801422 13 C 3.411473 2.657830 2.591732 2.463085 2.698510 14 H 4.145363 3.565792 3.533940 2.591808 2.366242 15 H 3.596331 2.339195 2.928326 2.581365 2.957489 16 N 2.041184 2.079642 2.023600 1.420620 2.090822 17 O 3.988947 3.260177 2.602586 3.660588 3.908239 18 H 4.681794 3.633376 3.198067 4.386123 4.652361 11 12 13 14 15 11 H 0.000000 12 H 1.807991 0.000000 13 C 2.692162 3.409051 0.000000 14 H 2.929450 3.593713 1.051830 0.000000 15 H 2.339366 3.569652 1.066064 1.717658 0.000000 16 N 2.093270 2.023293 1.602962 2.131614 2.104951 17 O 3.916189 4.505315 1.284840 1.908838 1.936661 18 H 4.425941 5.284362 1.970327 2.541794 2.159493 16 17 18 16 N 0.000000 17 O 2.516199 0.000000 18 H 3.349813 1.011268 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): 5.0437881 2.6531293 2.6078037 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 289.8723868145 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= 4.07D-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= 0.013653 0.019878 -0.045360 Rot= 0.999952 0.003102 -0.009090 -0.001893 Ang= 1.12 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.350393887 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0078 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 6 0.000091435 0.036842102 0.042127418 2 1 0.007525942 0.000749092 0.002863316 3 1 0.006148935 -0.020800893 -0.000658443 4 1 0.007669600 0.010971302 -0.003900819 5 6 0.036298280 -0.076194247 -0.008069346 6 1 0.005428764 -0.000425526 -0.008715467 7 1 0.006685340 0.007694199 0.016309777 8 1 -0.015318276 -0.009162707 -0.002033260 9 6 -0.056574040 0.009392152 -0.025947857 10 1 0.003791540 -0.014421412 0.000106767 11 1 0.003916723 0.007896550 0.015507172 12 1 -0.007135061 -0.001068728 0.000549953 13 6 -0.071157092 -0.006878946 -0.018111520 14 1 -0.025387976 0.027820164 0.012040918 15 1 -0.018528934 -0.013596412 -0.012376075 16 7 0.027168983 0.046299591 -0.035234094 17 8 0.108699242 -0.001047686 -0.012179358 18 1 -0.019323406 -0.004068596 0.037720916 ------------------------------------------------------------------- Cartesian Forces: Max 0.108699242 RMS 0.027884966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084772144 RMS 0.019186797 Search for a local minimum. Step number 37 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 34 37 36 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94587. Iteration 1 RMS(Cart)= 0.11192107 RMS(Int)= 0.00753028 Iteration 2 RMS(Cart)= 0.01748651 RMS(Int)= 0.00025339 Iteration 3 RMS(Cart)= 0.00027860 RMS(Int)= 0.00007665 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03980 0.00767 0.01570 0.00000 0.01570 2.05550 R2 2.13031 -0.02167 -0.06846 0.00000 -0.06846 2.06185 R3 2.09726 -0.01185 -0.03723 0.00000 -0.03723 2.06002 R4 2.70838 0.05275 0.14819 0.00000 0.14819 2.85657 R5 2.08962 -0.00862 -0.02989 0.00000 -0.02989 2.05972 R6 2.12251 -0.01914 -0.06026 0.00000 -0.06026 2.06224 R7 2.11217 -0.01592 -0.05597 0.00000 -0.05597 2.05620 R8 2.63060 0.08477 0.21866 0.00000 0.21866 2.84926 R9 2.10719 -0.01485 -0.04599 0.00000 -0.04599 2.06120 R10 2.11817 -0.01772 -0.05662 0.00000 -0.05662 2.06155 R11 2.05222 0.00329 0.00720 0.00000 0.00720 2.05942 R12 2.68458 0.05634 0.16116 0.00000 0.16116 2.84574 R13 1.98767 0.03630 0.08272 0.00000 0.08272 2.07039 R14 2.01457 0.02381 0.05320 0.00000 0.05320 2.06777 R15 3.02916 -0.01388 -0.13478 0.00000 -0.13478 2.89438 R16 2.42800 0.08413 0.18650 0.00000 0.18650 2.61450 R17 1.91102 -0.04145 -0.08269 0.00000 -0.08269 1.82834 A1 1.90229 -0.00084 0.02163 0.00000 0.02167 1.92395 A2 1.93044 -0.00521 0.00769 0.00000 0.00769 1.93813 A3 1.91134 0.00234 -0.01669 0.00000 -0.01668 1.89467 A4 1.92269 -0.00430 -0.00080 0.00000 -0.00082 1.92187 A5 1.93618 -0.00259 -0.04299 0.00000 -0.04298 1.89321 A6 1.86085 0.01071 0.03009 0.00000 0.03008 1.89094 A7 1.91196 -0.00406 0.00460 0.00000 0.00465 1.91660 A8 1.91580 -0.00656 0.02376 0.00000 0.02377 1.93956 A9 1.90364 0.00656 -0.01239 0.00000 -0.01237 1.89127 A10 1.92603 -0.00592 0.00222 0.00000 0.00220 1.92823 A11 1.93900 -0.00087 -0.04549 0.00000 -0.04547 1.89353 A12 1.86685 0.01119 0.02669 0.00000 0.02669 1.89353 A13 1.90625 -0.00145 0.01930 0.00000 0.01932 1.92557 A14 1.91723 -0.00395 0.00060 0.00000 0.00059 1.91782 A15 1.92874 0.00019 -0.02619 0.00000 -0.02619 1.90256 A16 1.92004 -0.00468 -0.00194 0.00000 -0.00195 1.91809 A17 1.92588 0.00109 -0.02294 0.00000 -0.02294 1.90294 A18 1.86549 0.00888 0.03098 0.00000 0.03097 1.89646 A19 1.89176 -0.00181 0.04407 0.00000 0.04431 1.93607 A20 1.83112 0.00218 0.01075 0.00000 0.01097 1.84209 A21 1.90497 0.02708 0.04916 0.00000 0.04965 1.95461 A22 1.78450 0.00603 0.07901 0.00000 0.07897 1.86347 A23 1.93014 0.02433 0.05499 0.00000 0.05493 1.98507 A24 2.10887 -0.05677 -0.23584 0.00000 -0.23574 1.87313 A25 1.89539 0.00194 0.01984 0.00000 0.01980 1.91519 A26 1.89091 0.00620 0.02262 0.00000 0.02264 1.91354 A27 1.95444 -0.00681 -0.05296 0.00000 -0.05295 1.90149 A28 1.94201 -0.00152 -0.02311 0.00000 -0.02310 1.91891 A29 1.88019 0.00352 0.04281 0.00000 0.04279 1.92298 A30 1.90157 -0.00348 -0.01008 0.00000 -0.01009 1.89147 A31 2.05458 -0.01108 -0.12536 0.00000 -0.12536 1.92922 D1 1.03175 0.00043 0.01585 0.00000 0.01588 1.04763 D2 -3.13990 0.00341 0.01356 0.00000 0.01356 -3.12634 D3 -1.04228 -0.00104 -0.01678 0.00000 -0.01677 -1.05905 D4 3.13222 -0.00073 0.00610 0.00000 0.00610 3.13833 D5 -1.03943 0.00224 0.00381 0.00000 0.00378 -1.03564 D6 1.05819 -0.00221 -0.02652 0.00000 -0.02654 1.03165 D7 -1.05737 -0.00083 -0.00146 0.00000 -0.00144 -1.05881 D8 1.05417 0.00215 -0.00376 0.00000 -0.00376 1.05041 D9 -3.13140 -0.00230 -0.03409 0.00000 -0.03409 3.11770 D10 1.00071 0.00521 0.04286 0.00000 0.04290 1.04361 D11 -1.07904 -0.00274 0.01666 0.00000 0.01667 -1.06237 D12 3.12090 0.00021 0.01633 0.00000 0.01633 3.13723 D13 3.10997 0.00390 0.01375 0.00000 0.01375 3.12372 D14 1.03022 -0.00404 -0.01245 0.00000 -0.01247 1.01775 D15 -1.05302 -0.00110 -0.01278 0.00000 -0.01282 -1.06584 D16 -1.07023 0.00320 0.00610 0.00000 0.00613 -1.06410 D17 3.13321 -0.00475 -0.02010 0.00000 -0.02009 3.11311 D18 1.04996 -0.00180 -0.02042 0.00000 -0.02044 1.02952 D19 1.06915 -0.00349 -0.02084 0.00000 -0.02083 1.04833 D20 -3.13161 0.00191 0.00370 0.00000 0.00372 -3.12789 D21 -1.06115 0.00313 0.03600 0.00000 0.03599 -1.02516 D22 -3.10391 -0.00446 -0.02789 0.00000 -0.02790 -3.13180 D23 -1.02148 0.00094 -0.00335 0.00000 -0.00335 -1.02483 D24 1.04898 0.00215 0.02894 0.00000 0.02892 1.07790 D25 -1.01648 -0.00418 -0.02499 0.00000 -0.02498 -1.04146 D26 1.06594 0.00122 -0.00044 0.00000 -0.00043 1.06551 D27 3.13640 0.00244 0.03185 0.00000 0.03184 -3.11495 D28 -1.13451 0.00078 0.05436 0.00000 0.05448 -1.08003 D29 3.06568 0.00018 0.03551 0.00000 0.03559 3.10126 D30 0.95687 0.00194 0.04412 0.00000 0.04419 1.00106 D31 -3.10799 -0.00030 -0.03341 0.00000 -0.03332 -3.14131 D32 1.09220 -0.00091 -0.05227 0.00000 -0.05221 1.03999 D33 -1.01660 0.00086 -0.04366 0.00000 -0.04361 -1.06021 D34 1.02374 -0.00096 -0.01628 0.00000 -0.01641 1.00733 D35 -1.05926 -0.00156 -0.03514 0.00000 -0.03530 -1.09456 D36 3.11512 0.00020 -0.02653 0.00000 -0.02670 3.08843 D37 -1.71811 -0.01962 -0.06737 0.00000 -0.06727 -1.78538 D38 0.36152 0.00982 0.06553 0.00000 0.06541 0.42694 D39 2.44214 -0.00341 0.04180 0.00000 0.04182 2.48396 Item Value Threshold Converged? Maximum Force 0.084772 0.000002 NO RMS Force 0.019187 0.000001 NO Maximum Displacement 0.560930 0.000006 NO RMS Displacement 0.124433 0.000004 NO Predicted change in Energy=-1.862209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252869 0.996313 1.245680 2 1 0 0.834658 1.010311 1.230333 3 1 0 -0.643461 2.015083 1.242545 4 1 0 -0.625185 0.454736 2.115411 5 6 0 -0.214411 -1.120207 -0.025655 6 1 0 -0.574117 -1.638238 0.863313 7 1 0 -0.594272 -1.614883 -0.921156 8 1 0 0.872844 -1.081722 -0.044191 9 6 0 -2.248280 0.277434 -0.013046 10 1 0 -2.613427 1.305222 -0.007513 11 1 0 -2.590654 -0.241555 -0.909455 12 1 0 -2.600350 -0.245776 0.875748 13 6 0 -0.255442 1.061485 -1.230246 14 1 0 -0.713439 2.054011 -1.156200 15 1 0 -0.628478 0.523293 -2.106887 16 7 0 -0.742512 0.291795 0.001119 17 8 0 1.124974 1.121289 -1.159239 18 1 0 1.514451 1.028957 -2.040070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087725 0.000000 3 H 1.091085 1.787332 0.000000 4 H 1.090117 1.795317 1.787991 0.000000 5 C 2.469297 2.686477 3.409173 2.689488 0.000000 6 H 2.681466 3.022278 3.673606 2.439447 1.089958 7 H 3.410290 3.682715 4.226189 3.674917 1.091293 8 H 2.692439 2.449994 3.680364 3.044450 1.088094 9 C 2.466342 3.404057 2.677942 2.682574 2.467830 10 H 2.690381 3.675395 2.438711 3.030386 3.411497 11 H 3.412061 4.228312 3.676286 3.673922 2.683218 12 H 2.681473 3.674611 3.012547 2.434904 2.696268 13 C 2.476784 2.691726 2.678545 3.420273 2.492489 14 H 2.664559 3.030092 2.400081 3.642651 3.406291 15 H 3.406543 3.676275 3.666655 4.222856 2.684040 16 N 1.511630 2.124782 2.126187 2.123805 1.507765 17 O 2.774473 2.409700 3.113647 3.772357 2.846624 18 H 3.731037 3.340360 4.050258 4.709118 3.415514 6 7 8 9 10 6 H 0.000000 7 H 1.784735 0.000000 8 H 1.796376 1.790463 0.000000 9 C 2.690841 2.672316 3.404364 0.000000 10 H 3.685252 3.665889 4.225273 1.090738 0.000000 11 H 3.026525 2.423161 3.667476 1.090926 1.790681 12 H 2.458602 3.021203 3.688925 1.089796 1.784913 13 C 3.431187 2.715380 2.696868 2.463273 2.667316 14 H 4.210765 3.678346 3.685876 2.611276 2.343101 15 H 3.673862 2.445185 3.014094 2.658642 2.993127 16 N 2.120557 2.123202 2.120844 1.505903 2.127776 17 O 3.820028 3.240236 2.481967 3.661242 3.916114 18 H 4.461578 3.562102 2.974922 4.339558 4.609446 11 12 13 14 15 11 H 0.000000 12 H 1.785234 0.000000 13 C 2.693331 3.412145 0.000000 14 H 2.975641 3.602536 1.095606 0.000000 15 H 2.422595 3.657301 1.094215 1.803918 0.000000 16 N 2.128200 2.122621 1.531639 2.108468 2.123743 17 O 3.965555 4.459605 1.383534 2.061490 2.080921 18 H 4.443464 5.201781 1.946637 2.606810 2.202795 16 17 18 16 N 0.000000 17 O 2.349893 0.000000 18 H 3.131093 0.967513 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): 4.5716292 2.7162513 2.7121714 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 285.7026292497 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= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000945 0.001330 -0.002505 Rot= 1.000000 0.000220 -0.000496 -0.000134 Ang= 0.06 deg. B after Tr= -0.013562 -0.018764 0.042500 Rot= 0.999957 -0.002886 0.008599 0.001761 Ang= -1.06 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393540885 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587373 0.000063463 -0.000280145 2 1 0.000161292 0.000222416 0.000298981 3 1 0.000314038 -0.000277517 0.000443586 4 1 0.000519578 0.000036188 0.000026153 5 6 -0.000837402 0.000514057 -0.001050081 6 1 0.000925572 -0.000213425 0.000100935 7 1 0.000422324 -0.000322920 0.000299655 8 1 -0.000060823 -0.000266364 0.000255814 9 6 0.000537115 0.000043843 -0.000636380 10 1 -0.000318865 -0.000342688 0.000006550 11 1 -0.000345103 0.000242420 0.000216649 12 1 -0.000191401 -0.000027330 -0.000054050 13 6 0.002425686 -0.000253712 0.001951638 14 1 -0.001620822 -0.000160473 -0.000838745 15 1 -0.001454587 0.000586313 -0.000166181 16 7 -0.001408705 0.000735998 -0.000079102 17 8 0.001203724 0.000159437 -0.001849858 18 1 0.000315751 -0.000739706 0.001354581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425686 RMS 0.000762801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464792 RMS 0.000474778 Search for a local minimum. Step number 38 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 34 37 36 38 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00206 0.00233 0.00348 0.00670 Eigenvalues --- 0.04318 0.04430 0.04921 0.05394 0.05791 Eigenvalues --- 0.05851 0.05880 0.05919 0.06014 0.06333 Eigenvalues --- 0.07081 0.10173 0.13178 0.13625 0.14114 Eigenvalues --- 0.14425 0.15109 0.15857 0.15907 0.15999 Eigenvalues --- 0.16004 0.16119 0.16362 0.16740 0.17458 Eigenvalues --- 0.22863 0.25080 0.29565 0.30487 0.31677 Eigenvalues --- 0.33554 0.34145 0.34633 0.34649 0.34709 Eigenvalues --- 0.34757 0.34808 0.34914 0.35132 0.35393 Eigenvalues --- 0.36137 0.46000 0.59843 RFO step: Lambda=-8.08941162D-04 EMin= 1.99373305D-08 Quartic linear search produced a step of -0.02503. Iteration 1 RMS(Cart)= 0.03159294 RMS(Int)= 0.05714430 Iteration 2 RMS(Cart)= 0.03330656 RMS(Int)= 0.02018070 Iteration 3 RMS(Cart)= 0.01810637 RMS(Int)= 0.00099271 Iteration 4 RMS(Cart)= 0.00095942 RMS(Int)= 0.00002972 Iteration 5 RMS(Cart)= 0.00000193 RMS(Int)= 0.00002969 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05550 0.00016 0.00002 -0.00186 -0.00184 2.05366 R2 2.06185 -0.00037 -0.00010 0.00314 0.00304 2.06489 R3 2.06002 -0.00017 -0.00005 0.00121 0.00116 2.06118 R4 2.85657 0.00056 0.00021 0.00343 0.00364 2.86021 R5 2.05972 -0.00012 -0.00004 0.00053 0.00049 2.06021 R6 2.06224 -0.00025 -0.00009 0.00445 0.00436 2.06661 R7 2.05620 -0.00007 -0.00008 0.00397 0.00389 2.06009 R8 2.84926 0.00043 0.00031 -0.00756 -0.00725 2.84202 R9 2.06120 -0.00022 -0.00007 0.00222 0.00215 2.06335 R10 2.06155 -0.00019 -0.00008 0.00389 0.00381 2.06536 R11 2.05942 0.00003 0.00001 -0.00087 -0.00086 2.05855 R12 2.84574 0.00032 0.00023 -0.00280 -0.00257 2.84318 R13 2.07039 0.00048 0.00012 -0.00860 -0.00848 2.06192 R14 2.06777 0.00034 0.00008 -0.00790 -0.00783 2.05994 R15 2.89438 -0.00029 -0.00019 0.01201 0.01182 2.90619 R16 2.61450 0.00146 0.00027 0.00257 0.00284 2.61734 R17 1.82834 -0.00104 -0.00012 0.00639 0.00627 1.83460 A1 1.92395 -0.00044 0.00003 -0.00311 -0.00308 1.92087 A2 1.93813 -0.00043 0.00001 0.00333 0.00334 1.94147 A3 1.89467 0.00034 -0.00002 -0.00099 -0.00101 1.89366 A4 1.92187 -0.00029 0.00000 0.00122 0.00122 1.92309 A5 1.89321 0.00065 -0.00006 0.00019 0.00012 1.89333 A6 1.89094 0.00022 0.00004 -0.00069 -0.00065 1.89029 A7 1.91660 -0.00035 0.00001 -0.00222 -0.00223 1.91437 A8 1.93956 -0.00072 0.00003 0.00057 0.00061 1.94018 A9 1.89127 0.00070 -0.00002 0.00677 0.00675 1.89802 A10 1.92823 -0.00037 0.00000 0.00077 0.00077 1.92900 A11 1.89353 0.00079 -0.00007 0.00260 0.00253 1.89605 A12 1.89353 0.00001 0.00004 -0.00837 -0.00832 1.88521 A13 1.92557 -0.00046 0.00003 -0.00376 -0.00373 1.92184 A14 1.91782 -0.00030 0.00000 -0.00018 -0.00018 1.91764 A15 1.90256 0.00048 -0.00004 0.00112 0.00108 1.90364 A16 1.91809 -0.00030 0.00000 0.00024 0.00023 1.91832 A17 1.90294 0.00050 -0.00003 0.00110 0.00107 1.90401 A18 1.89646 0.00010 0.00004 0.00158 0.00162 1.89808 A19 1.93607 -0.00091 0.00006 0.00137 0.00134 1.93741 A20 1.84209 0.00026 0.00001 -0.00087 -0.00080 1.84129 A21 1.95461 0.00097 0.00006 -0.01480 -0.01485 1.93977 A22 1.86347 -0.00065 0.00011 -0.00567 -0.00553 1.85794 A23 1.98507 0.00058 0.00008 -0.00950 -0.00951 1.97557 A24 1.87313 -0.00034 -0.00034 0.03197 0.03164 1.90477 A25 1.91519 -0.00016 0.00003 -0.00005 -0.00005 1.91514 A26 1.91354 0.00003 0.00003 0.00163 0.00166 1.91520 A27 1.90149 0.00031 -0.00008 -0.00339 -0.00348 1.89801 A28 1.91891 0.00030 -0.00003 0.00569 0.00566 1.92457 A29 1.92298 -0.00062 0.00006 -0.00736 -0.00731 1.91567 A30 1.89147 0.00015 -0.00001 0.00346 0.00346 1.89493 A31 1.92922 0.00140 -0.00018 0.00827 0.00809 1.93731 D1 1.04763 -0.00029 0.00002 0.02542 0.02544 1.07307 D2 -3.12634 0.00000 0.00002 0.03344 0.03346 -3.09288 D3 -1.05905 0.00038 -0.00002 0.03658 0.03656 -1.02249 D4 3.13833 -0.00024 0.00001 0.02121 0.02122 -3.12364 D5 -1.03564 0.00004 0.00001 0.02924 0.02924 -1.00640 D6 1.03165 0.00042 -0.00004 0.03238 0.03234 1.06399 D7 -1.05881 -0.00009 0.00000 0.02238 0.02238 -1.03643 D8 1.05041 0.00019 -0.00001 0.03040 0.03040 1.08081 D9 3.11770 0.00057 -0.00005 0.03354 0.03350 -3.13199 D10 1.04361 -0.00031 0.00006 -0.02142 -0.02136 1.02224 D11 -1.06237 -0.00042 0.00002 -0.02700 -0.02699 -1.08935 D12 3.13723 -0.00041 0.00002 -0.03024 -0.03022 3.10701 D13 3.12372 0.00012 0.00002 -0.01875 -0.01872 3.10500 D14 1.01775 0.00001 -0.00002 -0.02433 -0.02435 0.99340 D15 -1.06584 0.00002 -0.00002 -0.02757 -0.02758 -1.09342 D16 -1.06410 0.00014 0.00001 -0.02117 -0.02116 -1.08526 D17 3.11311 0.00003 -0.00003 -0.02675 -0.02678 3.08633 D18 1.02952 0.00004 -0.00003 -0.03000 -0.03001 0.99951 D19 1.04833 0.00011 -0.00003 0.00701 0.00698 1.05531 D20 -3.12789 0.00011 0.00000 0.01157 0.01157 -3.11632 D21 -1.02516 -0.00037 0.00005 0.00812 0.00818 -1.01698 D22 -3.13180 0.00014 -0.00004 0.00377 0.00373 -3.12807 D23 -1.02483 0.00014 0.00000 0.00833 0.00832 -1.01651 D24 1.07790 -0.00035 0.00004 0.00489 0.00493 1.08283 D25 -1.04146 0.00013 -0.00004 0.00564 0.00560 -1.03586 D26 1.06551 0.00013 0.00000 0.01020 0.01019 1.07570 D27 -3.11495 -0.00035 0.00005 0.00675 0.00680 -3.10814 D28 -1.08003 -0.00091 0.00007 -0.02428 -0.02423 -1.10426 D29 3.10126 -0.00053 0.00005 -0.01758 -0.01757 3.08369 D30 1.00106 -0.00061 0.00006 -0.02226 -0.02223 0.97883 D31 -3.14131 0.00031 -0.00005 -0.02273 -0.02276 3.11912 D32 1.03999 0.00070 -0.00008 -0.01602 -0.01610 1.02389 D33 -1.06021 0.00061 -0.00006 -0.02071 -0.02076 -1.08097 D34 1.00733 0.00018 -0.00002 -0.02600 -0.02599 0.98134 D35 -1.09456 0.00056 -0.00005 -0.01929 -0.01933 -1.11389 D36 3.08843 0.00048 -0.00003 -0.02398 -0.02399 3.06443 D37 -1.78538 -0.00033 -0.00010 -0.49467 -0.49492 -2.28031 D38 0.42694 -0.00027 0.00010 -0.51328 -0.51308 -0.08614 D39 2.48396 -0.00096 0.00006 -0.50470 -0.50459 1.97937 Item Value Threshold Converged? Maximum Force 0.001465 0.000002 NO RMS Force 0.000475 0.000001 NO Maximum Displacement 0.575918 0.000006 NO RMS Displacement 0.077365 0.000004 NO Predicted change in Energy=-7.214940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256344 1.000174 1.248716 2 1 0 0.828374 1.053946 1.209637 3 1 0 -0.680748 2.006730 1.275324 4 1 0 -0.592617 0.426962 2.113610 5 6 0 -0.199830 -1.094352 -0.054846 6 1 0 -0.520949 -1.630060 0.838725 7 1 0 -0.595605 -1.591766 -0.944738 8 1 0 0.887191 -1.028920 -0.105184 9 6 0 -2.252345 0.276203 -0.009894 10 1 0 -2.628915 1.301016 0.002334 11 1 0 -2.595653 -0.239637 -0.910212 12 1 0 -2.596660 -0.255429 0.876377 13 6 0 -0.267516 1.097890 -1.229697 14 1 0 -0.750007 2.073578 -1.153696 15 1 0 -0.620839 0.554459 -2.106114 16 7 0 -0.748096 0.305106 -0.002649 17 8 0 1.111505 1.217453 -1.181373 18 1 0 1.529084 0.724194 -1.905828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086752 0.000000 3 H 1.092695 1.785934 0.000000 4 H 1.090731 1.797079 1.790575 0.000000 5 C 2.467693 2.696536 3.408424 2.677850 0.000000 6 H 2.675115 3.026902 3.666388 2.421117 1.090216 7 H 3.412402 3.697139 4.229078 3.664528 1.093602 8 H 2.694056 2.463847 3.685025 3.038498 1.090151 9 C 2.468249 3.403375 2.667663 2.699388 2.468453 10 H 2.696862 3.670350 2.431850 3.060713 3.411966 11 H 3.416206 4.229784 3.672818 3.687818 2.683683 12 H 2.681838 3.681899 2.991194 2.452059 2.704767 13 C 2.480364 2.674557 2.696643 3.425426 2.488129 14 H 2.677216 3.019317 2.430927 3.662159 3.397933 15 H 3.403881 3.652932 3.680599 4.221745 2.665245 16 N 1.513556 2.125006 2.129149 2.125458 1.503930 17 O 2.797061 2.413260 3.141734 3.792865 2.886711 18 H 3.635253 3.210273 4.080194 4.554761 3.118074 6 7 8 9 10 6 H 0.000000 7 H 1.785436 0.000000 8 H 1.798664 1.794528 0.000000 9 C 2.711406 2.666088 3.401339 0.000000 10 H 3.705979 3.660530 4.219379 1.091878 0.000000 11 H 3.049008 2.414463 3.660770 1.092942 1.790937 12 H 2.489901 3.017694 3.701212 1.089340 1.785360 13 C 3.432829 2.724535 2.668558 2.470351 2.671210 14 H 4.211786 3.674540 3.661324 2.606886 2.337424 15 H 3.667995 2.440433 2.963945 2.670838 3.005872 16 N 2.122351 2.123419 2.112890 1.504544 2.128225 17 O 3.854093 3.295744 2.500938 3.684263 3.924141 18 H 4.156648 3.286590 2.593792 4.253759 4.611156 11 12 13 14 15 11 H 0.000000 12 H 1.786659 0.000000 13 C 2.703936 3.419347 0.000000 14 H 2.969285 3.599388 1.091119 0.000000 15 H 2.441446 3.668111 1.090074 1.797639 0.000000 16 N 2.129292 2.122281 1.537892 2.110072 2.122013 17 O 3.992450 4.489343 1.385038 2.049133 2.072613 18 H 4.351284 5.071695 1.955652 2.753325 2.165894 16 17 18 16 N 0.000000 17 O 2.383250 0.000000 18 H 2.997211 0.970830 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): 4.5666407 2.6995821 2.6957100 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 285.3469521722 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= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.004863 0.046002 -0.021087 Rot= 0.999973 -0.004333 -0.002007 -0.005588 Ang= -0.84 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394235004 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -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 6 -0.002463097 0.000286673 -0.000851391 2 1 0.000852731 -0.000081699 0.000335691 3 1 0.000577473 -0.001282993 0.000361236 4 1 0.000671529 0.000517359 -0.000198801 5 6 -0.000621588 0.000023144 -0.002123628 6 1 0.001392560 -0.000156433 -0.000064528 7 1 0.000902122 0.000274836 0.001313553 8 1 -0.000967743 -0.001397663 0.001300141 9 6 -0.000150967 -0.000071351 -0.002039111 10 1 0.000091344 -0.000930864 0.000198930 11 1 0.000099202 0.000695041 0.001232385 12 1 -0.000426198 -0.000264032 0.000197708 13 6 0.008856665 -0.002319593 -0.000276050 14 1 0.000252343 0.001639617 -0.000194205 15 1 -0.003237536 0.000138159 -0.001748465 16 7 -0.002014641 0.001030984 0.002996669 17 8 -0.001973981 -0.000248667 -0.003910773 18 1 -0.001840219 0.002147484 0.003470639 ------------------------------------------------------------------- Cartesian Forces: Max 0.008856665 RMS 0.001854390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004471952 RMS 0.001050095 Search for a local minimum. Step number 39 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 DE= -6.94D-04 DEPred=-7.21D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 8.85D-01 DXNew= 6.2711D-01 2.6556D+00 Trust test= 9.62D-01 RLast= 8.85D-01 DXMaxT set to 6.27D-01 ITU= 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00103 0.00211 0.00263 0.00643 Eigenvalues --- 0.02184 0.04303 0.04604 0.04968 0.05680 Eigenvalues --- 0.05798 0.05832 0.05895 0.05908 0.06020 Eigenvalues --- 0.07060 0.10317 0.12603 0.13630 0.13906 Eigenvalues --- 0.14115 0.14772 0.15736 0.15870 0.15999 Eigenvalues --- 0.16005 0.16078 0.16417 0.16906 0.17564 Eigenvalues --- 0.22870 0.25717 0.29479 0.30107 0.33339 Eigenvalues --- 0.33679 0.34220 0.34621 0.34651 0.34698 Eigenvalues --- 0.34754 0.34809 0.34896 0.35045 0.35714 Eigenvalues --- 0.39953 0.44539 0.64968 RFO step: Lambda=-9.07297651D-04 EMin= 9.80483686D-07 Quartic linear search produced a step of 0.06825. Iteration 1 RMS(Cart)= 0.07652984 RMS(Int)= 0.00408185 Iteration 2 RMS(Cart)= 0.00439821 RMS(Int)= 0.00035902 Iteration 3 RMS(Cart)= 0.00001509 RMS(Int)= 0.00035879 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05366 0.00084 -0.00013 0.00431 0.00419 2.05785 R2 2.06489 -0.00140 0.00021 -0.00626 -0.00605 2.05884 R3 2.06118 -0.00064 0.00008 -0.00472 -0.00464 2.05654 R4 2.86021 -0.00067 0.00025 0.01065 0.01090 2.87110 R5 2.06021 -0.00039 0.00003 -0.00374 -0.00371 2.05650 R6 2.06661 -0.00152 0.00030 -0.00414 -0.00384 2.06277 R7 2.06009 -0.00111 0.00027 -0.00082 -0.00056 2.05953 R8 2.84202 0.00141 -0.00049 0.01471 0.01421 2.85623 R9 2.06335 -0.00090 0.00015 -0.00352 -0.00337 2.05998 R10 2.06536 -0.00137 0.00026 -0.00409 -0.00383 2.06153 R11 2.05855 0.00042 -0.00006 0.00014 0.00009 2.05864 R12 2.84318 0.00040 -0.00018 0.00187 0.00169 2.84487 R13 2.06192 0.00134 -0.00058 0.00548 0.00490 2.06681 R14 2.05994 0.00239 -0.00053 0.01166 0.01113 2.07107 R15 2.90619 0.00346 0.00081 -0.00187 -0.00106 2.90513 R16 2.61734 -0.00365 0.00019 -0.00129 -0.00110 2.61625 R17 1.83460 -0.00447 0.00043 -0.01481 -0.01439 1.82022 A1 1.92087 -0.00019 -0.00021 -0.01118 -0.01142 1.90945 A2 1.94147 -0.00057 0.00023 -0.02009 -0.01984 1.92163 A3 1.89366 0.00018 -0.00007 0.00124 0.00117 1.89483 A4 1.92309 -0.00041 0.00008 -0.00011 -0.00031 1.92278 A5 1.89333 0.00045 0.00001 0.01940 0.01926 1.91259 A6 1.89029 0.00059 -0.00004 0.01219 0.01202 1.90230 A7 1.91437 -0.00038 -0.00015 0.00689 0.00567 1.92005 A8 1.94018 -0.00176 0.00004 -0.04827 -0.04811 1.89206 A9 1.89802 0.00067 0.00046 0.02543 0.02538 1.92340 A10 1.92900 -0.00061 0.00005 -0.01231 -0.01231 1.91668 A11 1.89605 0.00065 0.00017 0.03137 0.03095 1.92701 A12 1.88521 0.00154 -0.00057 -0.00071 -0.00125 1.88396 A13 1.92184 -0.00024 -0.00025 -0.01488 -0.01528 1.90655 A14 1.91764 -0.00030 -0.00001 -0.00849 -0.00851 1.90913 A15 1.90364 0.00021 0.00007 0.01524 0.01523 1.91887 A16 1.91832 -0.00037 0.00002 -0.00786 -0.00786 1.91046 A17 1.90401 0.00042 0.00007 0.01729 0.01727 1.92129 A18 1.89808 0.00031 0.00011 -0.00073 -0.00063 1.89745 A19 1.93741 -0.00052 0.00009 -0.08315 -0.08378 1.85363 A20 1.84129 -0.00004 -0.00005 0.01294 0.01132 1.85260 A21 1.93977 -0.00182 -0.00101 0.04433 0.04230 1.98207 A22 1.85794 -0.00109 -0.00038 -0.04252 -0.04336 1.81458 A23 1.97557 0.00091 -0.00065 0.03775 0.03763 2.01319 A24 1.90477 0.00263 0.00216 0.02731 0.02869 1.93346 A25 1.91514 -0.00042 0.00000 -0.01695 -0.01712 1.89802 A26 1.91520 0.00031 0.00011 0.02169 0.02159 1.93679 A27 1.89801 0.00021 -0.00024 0.01134 0.01019 1.90819 A28 1.92457 -0.00011 0.00039 0.00724 0.00791 1.93248 A29 1.91567 0.00031 -0.00050 -0.03989 -0.04038 1.87529 A30 1.89493 -0.00029 0.00024 0.01697 0.01694 1.91188 A31 1.93731 0.00015 0.00055 0.03294 0.03350 1.97081 D1 1.07307 0.00008 0.00174 0.11571 0.11740 1.19047 D2 -3.09288 -0.00013 0.00228 0.12770 0.12988 -2.96300 D3 -1.02249 -0.00018 0.00249 0.16763 0.17024 -0.85226 D4 -3.12364 0.00021 0.00145 0.11414 0.11549 -3.00815 D5 -1.00640 0.00000 0.00200 0.12613 0.12797 -0.87843 D6 1.06399 -0.00006 0.00221 0.16605 0.16832 1.23231 D7 -1.03643 0.00031 0.00153 0.13204 0.13362 -0.90281 D8 1.08081 0.00010 0.00207 0.14404 0.14610 1.22690 D9 -3.13199 0.00004 0.00229 0.18396 0.18645 -2.94554 D10 1.02224 -0.00036 -0.00146 -0.05455 -0.05658 0.96567 D11 -1.08935 -0.00040 -0.00184 -0.07519 -0.07732 -1.16667 D12 3.10701 -0.00017 -0.00206 -0.07558 -0.07773 3.02928 D13 3.10500 -0.00005 -0.00128 -0.01341 -0.01468 3.09032 D14 0.99340 -0.00009 -0.00166 -0.03406 -0.03542 0.95798 D15 -1.09342 0.00014 -0.00188 -0.03444 -0.03583 -1.12925 D16 -1.08526 0.00047 -0.00144 -0.01072 -0.01238 -1.09764 D17 3.08633 0.00043 -0.00183 -0.03137 -0.03312 3.05321 D18 0.99951 0.00066 -0.00205 -0.03176 -0.03353 0.96598 D19 1.05531 0.00010 0.00048 -0.03942 -0.03900 1.01630 D20 -3.11632 -0.00030 0.00079 -0.04185 -0.04106 3.12581 D21 -1.01698 -0.00016 0.00056 -0.07578 -0.07529 -1.09226 D22 -3.12807 0.00018 0.00025 -0.03793 -0.03765 3.11746 D23 -1.01651 -0.00021 0.00057 -0.04036 -0.03971 -1.05622 D24 1.08283 -0.00008 0.00034 -0.07429 -0.07394 1.00889 D25 -1.03586 0.00016 0.00038 -0.03768 -0.03732 -1.07317 D26 1.07570 -0.00023 0.00070 -0.04011 -0.03937 1.03633 D27 -3.10814 -0.00010 0.00046 -0.07404 -0.07360 3.10144 D28 -1.10426 -0.00001 -0.00165 0.00060 -0.00103 -1.10529 D29 3.08369 0.00018 -0.00120 0.03829 0.03718 3.12087 D30 0.97883 0.00031 -0.00152 0.04304 0.04170 1.02054 D31 3.11912 0.00111 -0.00155 0.10954 0.10746 -3.05660 D32 1.02389 0.00130 -0.00110 0.14723 0.14567 1.16956 D33 -1.08097 0.00143 -0.00142 0.15198 0.15019 -0.93077 D34 0.98134 -0.00083 -0.00177 0.07403 0.07254 1.05387 D35 -1.11389 -0.00064 -0.00132 0.11172 0.11074 -1.00315 D36 3.06443 -0.00051 -0.00164 0.11646 0.11527 -3.10348 D37 -2.28031 0.00054 -0.03378 0.10117 0.06823 -2.21207 D38 -0.08614 -0.00091 -0.03502 0.05499 0.01947 -0.06667 D39 1.97937 0.00006 -0.03444 0.04365 0.00887 1.98824 Item Value Threshold Converged? Maximum Force 0.004472 0.000002 NO RMS Force 0.001050 0.000001 NO Maximum Displacement 0.237059 0.000006 NO RMS Displacement 0.076206 0.000004 NO Predicted change in Energy=-6.180011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277820 1.008186 1.275917 2 1 0 0.793975 1.179393 1.187626 3 1 0 -0.787973 1.962991 1.398743 4 1 0 -0.484356 0.360406 2.125662 5 6 0 -0.192202 -1.067637 -0.047961 6 1 0 -0.448510 -1.614830 0.857127 7 1 0 -0.567534 -1.598893 -0.924557 8 1 0 0.892973 -0.983422 -0.103530 9 6 0 -2.269709 0.290672 -0.039137 10 1 0 -2.669888 1.303083 0.017284 11 1 0 -2.604027 -0.176820 -0.966379 12 1 0 -2.630490 -0.288588 0.810012 13 6 0 -0.233265 1.094685 -1.215794 14 1 0 -0.677032 2.093119 -1.166784 15 1 0 -0.704590 0.591987 -2.068015 16 7 0 -0.765484 0.329797 0.006936 17 8 0 1.151130 1.104151 -1.224811 18 1 0 1.524833 0.609267 -1.961849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088968 0.000000 3 H 1.089492 1.777964 0.000000 4 H 1.088276 1.784596 1.785742 0.000000 5 C 2.463540 2.747428 3.410660 2.617117 0.000000 6 H 2.661717 3.075822 3.634472 2.347770 1.088255 7 H 3.423870 3.746184 4.258325 3.626239 1.091571 8 H 2.690750 2.520843 3.709953 2.944861 1.089855 9 C 2.492351 3.417738 2.657008 2.806903 2.482160 10 H 2.719028 3.658326 2.426008 3.179694 3.429796 11 H 3.441419 4.245640 3.670237 3.787127 2.730191 12 H 2.726490 3.744933 2.968347 2.599619 2.699683 13 C 2.493610 2.615115 2.810242 3.430386 2.457876 14 H 2.702451 2.922671 2.571220 3.725537 3.387802 15 H 3.396651 3.631795 3.728943 4.205837 2.664115 16 N 1.519323 2.132546 2.145916 2.137515 1.511452 17 O 2.881797 2.439892 3.373539 3.801795 2.811793 18 H 3.727174 3.283045 4.298281 4.561417 3.069720 6 7 8 9 10 6 H 0.000000 7 H 1.785726 0.000000 8 H 1.766668 1.784929 0.000000 9 C 2.784060 2.692921 3.410282 0.000000 10 H 3.762190 3.705188 4.235172 1.090092 0.000000 11 H 3.168485 2.484219 3.691087 1.090914 1.778213 12 H 2.553855 2.996902 3.705692 1.089385 1.778591 13 C 3.418304 2.729820 2.612293 2.485571 2.738803 14 H 4.230523 3.701569 3.613936 2.656506 2.449010 15 H 3.673156 2.475123 2.982168 2.580065 2.952376 16 N 2.145896 2.150978 2.118307 1.505439 2.138726 17 O 3.779705 3.217204 2.383669 3.710757 4.022755 18 H 4.097233 3.214023 2.527698 4.265780 4.689779 11 12 13 14 15 11 H 0.000000 12 H 1.780100 0.000000 13 C 2.701748 3.429872 0.000000 14 H 2.984308 3.660089 1.093710 0.000000 15 H 2.326484 3.573171 1.095962 1.751106 0.000000 16 N 2.141084 2.122635 1.537329 2.120082 2.092337 17 O 3.976038 4.514519 1.384458 2.079328 2.101666 18 H 4.319302 5.075044 1.970568 2.771670 2.232016 16 17 18 16 N 0.000000 17 O 2.406291 0.000000 18 H 3.033112 0.963217 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): 4.5465025 2.6847447 2.6635037 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 284.6023657319 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= 4.84D-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= -0.006382 -0.022812 0.006214 Rot= 0.999962 0.004915 0.002101 0.006842 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392249926 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0098 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 6 -0.000102765 0.000388085 -0.001939675 2 1 0.000380856 -0.001411994 -0.001129119 3 1 -0.001603228 0.000101841 -0.001510322 4 1 -0.001559057 -0.000592773 0.000357199 5 6 0.003650994 -0.002198160 0.002042120 6 1 -0.003801238 0.000812396 0.000848443 7 1 -0.001928434 0.002207865 0.000049509 8 1 -0.000937964 0.000662805 -0.000249912 9 6 -0.000501704 0.000314812 0.000889736 10 1 0.001771598 0.001309896 0.000376832 11 1 0.002077301 -0.001067297 -0.000234626 12 1 0.000366509 -0.000244342 0.000771607 13 6 -0.005286946 -0.002689359 -0.011671687 14 1 0.006318746 0.003172220 0.004911095 15 1 0.005285858 -0.001174075 -0.002015691 16 7 0.007680556 -0.004889716 0.004610293 17 8 -0.009591368 0.007971860 0.006964678 18 1 -0.002219716 -0.002674065 -0.003070481 ------------------------------------------------------------------- Cartesian Forces: Max 0.011671687 RMS 0.003559807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011798779 RMS 0.002523675 Search for a local minimum. Step number 40 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 39 DE= 1.99D-03 DEPred=-6.18D-04 R=-3.21D+00 Trust test=-3.21D+00 RLast= 5.97D-01 DXMaxT set to 3.14D-01 ITU= -1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84256. Iteration 1 RMS(Cart)= 0.06391832 RMS(Int)= 0.00283417 Iteration 2 RMS(Cart)= 0.00310689 RMS(Int)= 0.00004792 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00004748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00024 -0.00353 0.00000 -0.00353 2.05432 R2 2.05884 0.00067 0.00510 0.00000 0.00510 2.06394 R3 2.05654 0.00093 0.00391 0.00000 0.00391 2.06045 R4 2.87110 -0.00513 -0.00918 0.00000 -0.00918 2.86192 R5 2.05650 0.00119 0.00312 0.00000 0.00312 2.05963 R6 2.06277 -0.00045 0.00323 0.00000 0.00323 2.06600 R7 2.05953 -0.00087 0.00047 0.00000 0.00047 2.06000 R8 2.85623 -0.00262 -0.01198 0.00000 -0.01198 2.84425 R9 2.05998 0.00059 0.00284 0.00000 0.00284 2.06282 R10 2.06153 0.00002 0.00323 0.00000 0.00323 2.06476 R11 2.05864 0.00061 -0.00007 0.00000 -0.00007 2.05857 R12 2.84487 -0.00377 -0.00143 0.00000 -0.00143 2.84344 R13 2.06681 0.00055 -0.00413 0.00000 -0.00413 2.06269 R14 2.07107 -0.00017 -0.00937 0.00000 -0.00937 2.06169 R15 2.90513 0.00427 0.00090 0.00000 0.00090 2.90603 R16 2.61625 -0.01180 0.00092 0.00000 0.00092 2.61717 R17 1.82022 0.00286 0.01212 0.00000 0.01212 1.83234 A1 1.90945 0.00223 0.00962 0.00000 0.00962 1.91908 A2 1.92163 0.00132 0.01672 0.00000 0.01671 1.93834 A3 1.89483 -0.00157 -0.00099 0.00000 -0.00099 1.89384 A4 1.92278 0.00109 0.00026 0.00000 0.00030 1.92308 A5 1.91259 -0.00265 -0.01623 0.00000 -0.01621 1.89638 A6 1.90230 -0.00048 -0.01012 0.00000 -0.01011 1.89220 A7 1.92005 0.00215 -0.00478 0.00000 -0.00464 1.91541 A8 1.89206 0.00254 0.04054 0.00000 0.04053 1.93259 A9 1.92340 -0.00345 -0.02139 0.00000 -0.02132 1.90208 A10 1.91668 0.00188 0.01037 0.00000 0.01038 1.92707 A11 1.92701 -0.00372 -0.02608 0.00000 -0.02601 1.90100 A12 1.88396 0.00070 0.00105 0.00000 0.00105 1.88501 A13 1.90655 0.00259 0.01288 0.00000 0.01290 1.91945 A14 1.90913 0.00126 0.00717 0.00000 0.00717 1.91630 A15 1.91887 -0.00247 -0.01283 0.00000 -0.01282 1.90605 A16 1.91046 0.00122 0.00662 0.00000 0.00662 1.91709 A17 1.92129 -0.00257 -0.01455 0.00000 -0.01454 1.90675 A18 1.89745 -0.00001 0.00053 0.00000 0.00053 1.89798 A19 1.85363 0.00325 0.07059 0.00000 0.07069 1.92432 A20 1.85260 -0.00016 -0.00954 0.00000 -0.00932 1.84328 A21 1.98207 -0.00387 -0.03564 0.00000 -0.03551 1.94656 A22 1.81458 0.00489 0.03653 0.00000 0.03660 1.85118 A23 2.01319 -0.00171 -0.03170 0.00000 -0.03177 1.98142 A24 1.93346 -0.00149 -0.02417 0.00000 -0.02408 1.90938 A25 1.89802 0.00023 0.01442 0.00000 0.01444 1.91247 A26 1.93679 0.00047 -0.01819 0.00000 -0.01816 1.91863 A27 1.90819 -0.00136 -0.00858 0.00000 -0.00846 1.89973 A28 1.93248 -0.00182 -0.00666 0.00000 -0.00670 1.92578 A29 1.87529 0.00404 0.03402 0.00000 0.03402 1.90931 A30 1.91188 -0.00145 -0.01428 0.00000 -0.01424 1.89764 A31 1.97081 -0.00659 -0.02822 0.00000 -0.02822 1.94258 D1 1.19047 0.00170 -0.09892 0.00000 -0.09891 1.09156 D2 -2.96300 -0.00012 -0.10943 0.00000 -0.10942 -3.07242 D3 -0.85226 -0.00252 -0.14343 0.00000 -0.14345 -0.99571 D4 -3.00815 0.00190 -0.09730 0.00000 -0.09729 -3.10544 D5 -0.87843 0.00009 -0.10782 0.00000 -0.10780 -0.98623 D6 1.23231 -0.00231 -0.14182 0.00000 -0.14183 1.09048 D7 -0.90281 0.00131 -0.11258 0.00000 -0.11259 -1.01540 D8 1.22690 -0.00050 -0.12310 0.00000 -0.12310 1.10381 D9 -2.94554 -0.00290 -0.15710 0.00000 -0.15713 -3.10266 D10 0.96567 0.00112 0.04767 0.00000 0.04775 1.01341 D11 -1.16667 0.00155 0.06515 0.00000 0.06519 -1.10149 D12 3.02928 0.00187 0.06549 0.00000 0.06551 3.09479 D13 3.09032 -0.00095 0.01237 0.00000 0.01236 3.10268 D14 0.95798 -0.00052 0.02984 0.00000 0.02980 0.98778 D15 -1.12925 -0.00019 0.03019 0.00000 0.03012 -1.09913 D16 -1.09764 -0.00041 0.01043 0.00000 0.01046 -1.08718 D17 3.05321 0.00002 0.02791 0.00000 0.02789 3.08111 D18 0.96598 0.00034 0.02825 0.00000 0.02822 0.99419 D19 1.01630 -0.00038 0.03286 0.00000 0.03287 1.04917 D20 3.12581 -0.00100 0.03460 0.00000 0.03459 -3.12278 D21 -1.09226 0.00197 0.06343 0.00000 0.06344 -1.02882 D22 3.11746 -0.00038 0.03173 0.00000 0.03172 -3.13400 D23 -1.05622 -0.00100 0.03346 0.00000 0.03345 -1.02277 D24 1.00889 0.00197 0.06230 0.00000 0.06230 1.07119 D25 -1.07317 -0.00043 0.03144 0.00000 0.03144 -1.04173 D26 1.03633 -0.00105 0.03317 0.00000 0.03317 1.06950 D27 3.10144 0.00192 0.06201 0.00000 0.06201 -3.11973 D28 -1.10529 0.00438 0.00087 0.00000 0.00087 -1.10442 D29 3.12087 0.00257 -0.03132 0.00000 -0.03133 3.08954 D30 1.02054 0.00318 -0.03514 0.00000 -0.03516 0.98538 D31 -3.05660 -0.00118 -0.09054 0.00000 -0.09047 3.13611 D32 1.16956 -0.00299 -0.12273 0.00000 -0.12267 1.04688 D33 -0.93077 -0.00238 -0.12655 0.00000 -0.12650 -1.05728 D34 1.05387 -0.00136 -0.06112 0.00000 -0.06115 0.99272 D35 -1.00315 -0.00318 -0.09331 0.00000 -0.09335 -1.09651 D36 -3.10348 -0.00256 -0.09712 0.00000 -0.09718 3.08252 D37 -2.21207 -0.00150 -0.05749 0.00000 -0.05761 -2.26968 D38 -0.06667 -0.00169 -0.01641 0.00000 -0.01634 -0.08301 D39 1.98824 0.00240 -0.00747 0.00000 -0.00742 1.98081 Item Value Threshold Converged? Maximum Force 0.011799 0.000002 NO RMS Force 0.002524 0.000001 NO Maximum Displacement 0.199923 0.000006 NO RMS Displacement 0.064182 0.000004 NO Predicted change in Energy=-7.202801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259760 1.001507 1.253138 2 1 0 0.823912 1.073598 1.205740 3 1 0 -0.698341 2.000895 1.294988 4 1 0 -0.576039 0.415412 2.116453 5 6 0 -0.198649 -1.090053 -0.053812 6 1 0 -0.509607 -1.627890 0.841696 7 1 0 -0.591286 -1.592866 -0.941664 8 1 0 0.888104 -1.021650 -0.104969 9 6 0 -2.255169 0.278499 -0.014452 10 1 0 -2.635389 1.301554 0.004907 11 1 0 -2.597061 -0.229732 -0.919237 12 1 0 -2.602216 -0.260796 0.866114 13 6 0 -0.262143 1.097588 -1.227558 14 1 0 -0.738628 2.077019 -1.156089 15 1 0 -0.634344 0.559274 -2.100466 16 7 0 -0.750855 0.309109 -0.001059 17 8 0 1.118459 1.199961 -1.188395 18 1 0 1.529042 0.706120 -1.914845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087101 0.000000 3 H 1.092191 1.784685 0.000000 4 H 1.090344 1.795124 1.789837 0.000000 5 C 2.467079 2.704346 3.409240 2.668127 0.000000 6 H 2.673095 3.034607 3.661854 2.409253 1.089907 7 H 3.414358 3.704614 4.234288 3.658619 1.093282 8 H 2.693550 2.472275 3.689507 3.023835 1.090104 9 C 2.472080 3.406140 2.665520 2.716427 2.470579 10 H 2.700319 3.668886 2.430132 3.079739 3.414811 11 H 3.420254 4.232877 3.672006 3.703532 2.691002 12 H 2.688921 3.692466 2.987293 2.475075 2.703898 13 C 2.482558 2.664776 2.714677 3.427288 2.483442 14 H 2.681495 3.004434 2.452590 3.673813 3.396607 15 H 3.403314 3.649937 3.689373 4.219775 2.664377 16 N 1.514464 2.126193 2.131815 2.127373 1.505114 17 O 2.810686 2.415493 3.179536 3.795900 2.875103 18 H 3.650094 3.220295 4.115908 4.557108 3.110401 6 7 8 9 10 6 H 0.000000 7 H 1.785573 0.000000 8 H 1.793683 1.793026 0.000000 9 C 2.722920 2.670250 3.402755 0.000000 10 H 3.714943 3.667699 4.221889 1.091597 0.000000 11 H 3.068092 2.425236 3.665588 1.092623 1.788951 12 H 2.499710 3.014351 3.701923 1.089347 1.784297 13 C 3.430930 2.725548 2.659782 2.472789 2.681953 14 H 4.215441 3.679095 3.654156 2.614939 2.355199 15 H 3.668182 2.444664 2.966340 2.656570 2.997959 16 N 2.126123 2.127841 2.113741 1.504685 2.129895 17 O 3.842994 3.283898 2.482424 3.688984 3.940262 18 H 4.147555 3.275395 2.582952 4.256125 4.624119 11 12 13 14 15 11 H 0.000000 12 H 1.785629 0.000000 13 C 2.703457 3.421200 0.000000 14 H 2.971695 3.609383 1.091527 0.000000 15 H 2.422827 3.653167 1.091001 1.790607 0.000000 16 N 2.131168 2.122338 1.537803 2.111812 2.117467 17 O 3.990182 4.494245 1.384946 2.054032 2.077179 18 H 4.346467 5.073061 1.958048 2.756338 2.176294 16 17 18 16 N 0.000000 17 O 2.386989 0.000000 18 H 3.003019 0.969632 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): 4.5627440 2.6944619 2.6930084 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 285.2170049852 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= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000858 -0.003430 0.000981 Rot= 0.999999 0.000768 0.000347 0.001078 Ang= 0.16 deg. B after Tr= 0.005236 0.019506 -0.005058 Rot= 0.999973 -0.004144 -0.001752 -0.005764 Ang= -0.84 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394306788 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0097 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 6 -0.002118175 0.000227946 -0.001021231 2 1 0.000776815 -0.000306776 0.000082171 3 1 0.000246899 -0.001058631 0.000013450 4 1 0.000279184 0.000366963 -0.000127345 5 6 0.000077091 -0.000298745 -0.001455344 6 1 0.000582652 0.000034021 0.000049266 7 1 0.000454039 0.000609491 0.001123826 8 1 -0.000945851 -0.001058510 0.001055756 9 6 -0.000173248 0.000026803 -0.001574408 10 1 0.000369939 -0.000575156 0.000200043 11 1 0.000417835 0.000403588 0.001011178 12 1 -0.000293747 -0.000255483 0.000292487 13 6 0.006704962 -0.002515837 -0.002095035 14 1 0.001186857 0.001880310 0.000638061 15 1 -0.001904698 0.000056388 -0.001679754 16 7 -0.000491955 0.000157909 0.003216280 17 8 -0.003294471 0.000930946 -0.002201291 18 1 -0.001874128 0.001374771 0.002471890 ------------------------------------------------------------------- Cartesian Forces: Max 0.006704962 RMS 0.001527563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004973986 RMS 0.000992364 Search for a local minimum. Step number 41 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 40 39 41 ITU= 0 -1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00211 0.00237 0.00328 0.00666 Eigenvalues --- 0.04268 0.04567 0.04866 0.05148 0.05591 Eigenvalues --- 0.05775 0.05821 0.05855 0.05891 0.05993 Eigenvalues --- 0.07059 0.10132 0.13320 0.13671 0.14026 Eigenvalues --- 0.14241 0.14628 0.15767 0.15936 0.16001 Eigenvalues --- 0.16005 0.16087 0.16389 0.16912 0.17480 Eigenvalues --- 0.23737 0.25328 0.29511 0.31073 0.32078 Eigenvalues --- 0.33458 0.34179 0.34636 0.34642 0.34695 Eigenvalues --- 0.34716 0.34780 0.34826 0.35056 0.35307 Eigenvalues --- 0.35720 0.46947 0.59035 RFO step: Lambda=-8.73548465D-04 EMin= 3.88813360D-06 Quartic linear search produced a step of -0.00015. Iteration 1 RMS(Cart)= 0.03120806 RMS(Int)= 0.04492475 Iteration 2 RMS(Cart)= 0.03303098 RMS(Int)= 0.00840877 Iteration 3 RMS(Cart)= 0.00745481 RMS(Int)= 0.00023015 Iteration 4 RMS(Cart)= 0.00017718 RMS(Int)= 0.00013316 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05432 0.00075 0.00000 0.00192 0.00192 2.05624 R2 2.06394 -0.00107 0.00000 -0.00230 -0.00230 2.06164 R3 2.06045 -0.00038 0.00000 -0.00044 -0.00044 2.06001 R4 2.86192 -0.00149 0.00000 -0.00450 -0.00450 2.85742 R5 2.05963 -0.00014 0.00000 -0.00012 -0.00012 2.05951 R6 2.06600 -0.00136 0.00000 -0.00166 -0.00166 2.06434 R7 2.06000 -0.00106 0.00000 -0.00052 -0.00052 2.05948 R8 2.84425 0.00070 0.00000 -0.00442 -0.00442 2.83983 R9 2.06282 -0.00066 0.00000 -0.00130 -0.00130 2.06152 R10 2.06476 -0.00116 0.00000 -0.00179 -0.00179 2.06297 R11 2.05857 0.00046 0.00000 0.00102 0.00102 2.05959 R12 2.84344 -0.00031 0.00000 0.00054 0.00054 2.84398 R13 2.06269 0.00121 0.00000 -0.00037 -0.00037 2.06232 R14 2.06169 0.00197 0.00000 0.00458 0.00458 2.06627 R15 2.90603 0.00343 0.00000 0.03730 0.03730 2.94332 R16 2.61717 -0.00497 0.00000 -0.02109 -0.02109 2.59608 R17 1.83234 -0.00335 0.00000 -0.00265 -0.00265 1.82968 A1 1.91908 0.00022 0.00000 -0.00264 -0.00264 1.91644 A2 1.93834 -0.00023 0.00000 -0.00323 -0.00323 1.93511 A3 1.89384 -0.00014 0.00000 0.00145 0.00145 1.89529 A4 1.92308 -0.00016 0.00000 -0.00274 -0.00275 1.92032 A5 1.89638 -0.00008 0.00000 0.00385 0.00384 1.90022 A6 1.89220 0.00040 0.00000 0.00364 0.00364 1.89583 A7 1.91541 0.00001 0.00000 -0.00310 -0.00312 1.91229 A8 1.93259 -0.00106 0.00000 -0.01794 -0.01793 1.91466 A9 1.90208 -0.00001 0.00000 0.00300 0.00300 1.90508 A10 1.92707 -0.00020 0.00000 0.00204 0.00195 1.92902 A11 1.90100 -0.00009 0.00000 0.00724 0.00719 1.90819 A12 1.88501 0.00139 0.00000 0.00937 0.00933 1.89434 A13 1.91945 0.00021 0.00000 -0.00214 -0.00214 1.91731 A14 1.91630 -0.00005 0.00000 -0.00226 -0.00226 1.91405 A15 1.90605 -0.00023 0.00000 0.00017 0.00017 1.90621 A16 1.91709 -0.00011 0.00000 -0.00206 -0.00207 1.91502 A17 1.90675 -0.00007 0.00000 0.00237 0.00237 1.90912 A18 1.89798 0.00025 0.00000 0.00403 0.00402 1.90201 A19 1.92432 0.00005 0.00000 -0.00479 -0.00483 1.91949 A20 1.84328 -0.00009 0.00000 -0.01167 -0.01136 1.83192 A21 1.94656 -0.00212 0.00000 -0.03854 -0.03826 1.90830 A22 1.85118 -0.00016 0.00000 -0.00522 -0.00588 1.84530 A23 1.98142 0.00058 0.00000 0.01774 0.01721 1.99863 A24 1.90938 0.00183 0.00000 0.04318 0.04295 1.95232 A25 1.91247 -0.00031 0.00000 0.00113 0.00113 1.91360 A26 1.91863 0.00031 0.00000 0.00410 0.00410 1.92273 A27 1.89973 -0.00005 0.00000 -0.00094 -0.00093 1.89879 A28 1.92578 -0.00033 0.00000 -0.00158 -0.00158 1.92420 A29 1.90931 0.00086 0.00000 0.00273 0.00273 1.91204 A30 1.89764 -0.00047 0.00000 -0.00549 -0.00549 1.89215 A31 1.94258 -0.00095 0.00000 0.00484 0.00484 1.94742 D1 1.09156 0.00030 0.00000 -0.00865 -0.00866 1.08289 D2 -3.07242 -0.00012 0.00000 -0.00726 -0.00727 -3.07969 D3 -0.99571 -0.00053 0.00000 -0.01209 -0.01209 -1.00780 D4 -3.10544 0.00044 0.00000 -0.00878 -0.00878 -3.11423 D5 -0.98623 0.00002 0.00000 -0.00739 -0.00739 -0.99362 D6 1.09048 -0.00039 0.00000 -0.01221 -0.01221 1.07827 D7 -1.01540 0.00043 0.00000 -0.00774 -0.00775 -1.02315 D8 1.10381 0.00001 0.00000 -0.00635 -0.00635 1.09746 D9 -3.10266 -0.00040 0.00000 -0.01118 -0.01118 -3.11384 D10 1.01341 -0.00014 0.00000 0.03081 0.03080 1.04421 D11 -1.10149 -0.00011 0.00000 0.02598 0.02597 -1.07551 D12 3.09479 0.00013 0.00000 0.03200 0.03199 3.12678 D13 3.10268 -0.00019 0.00000 0.03311 0.03309 3.13577 D14 0.98778 -0.00016 0.00000 0.02828 0.02826 1.01605 D15 -1.09913 0.00009 0.00000 0.03430 0.03429 -1.06484 D16 -1.08718 0.00033 0.00000 0.04517 0.04519 -1.04199 D17 3.08111 0.00036 0.00000 0.04034 0.04037 3.12148 D18 0.99419 0.00061 0.00000 0.04636 0.04639 1.04058 D19 1.04917 0.00002 0.00000 0.02059 0.02059 1.06977 D20 -3.12278 -0.00039 0.00000 0.02365 0.02365 -3.09914 D21 -1.02882 0.00017 0.00000 0.02263 0.02263 -1.00619 D22 -3.13400 0.00009 0.00000 0.01952 0.01952 -3.11448 D23 -1.02277 -0.00032 0.00000 0.02258 0.02257 -1.00020 D24 1.07119 0.00025 0.00000 0.02155 0.02156 1.09275 D25 -1.04173 0.00006 0.00000 0.02083 0.02083 -1.02090 D26 1.06950 -0.00034 0.00000 0.02389 0.02389 1.09338 D27 -3.11973 0.00022 0.00000 0.02287 0.02288 -3.09685 D28 -1.10442 0.00069 0.00000 0.03155 0.03160 -1.07282 D29 3.08954 0.00059 0.00000 0.02911 0.02917 3.11871 D30 0.98538 0.00076 0.00000 0.03273 0.03279 1.01817 D31 3.13611 0.00074 0.00000 0.04484 0.04489 -3.10218 D32 1.04688 0.00064 0.00000 0.04241 0.04246 1.08934 D33 -1.05728 0.00081 0.00000 0.04603 0.04608 -1.01119 D34 0.99272 -0.00090 0.00000 0.00205 0.00193 0.99465 D35 -1.09651 -0.00101 0.00000 -0.00039 -0.00050 -1.09701 D36 3.08252 -0.00083 0.00000 0.00323 0.00313 3.08565 D37 -2.26968 0.00019 0.00000 -0.43600 -0.43620 -2.70588 D38 -0.08301 -0.00100 0.00000 -0.45974 -0.46012 -0.54313 D39 1.98081 0.00042 0.00000 -0.42557 -0.42499 1.55583 Item Value Threshold Converged? Maximum Force 0.004974 0.000002 NO RMS Force 0.000992 0.000001 NO Maximum Displacement 0.333541 0.000006 NO RMS Displacement 0.060095 0.000004 NO Predicted change in Energy=-7.053472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252979 1.002538 1.245881 2 1 0 0.831463 1.076159 1.195256 3 1 0 -0.689361 2.001232 1.294924 4 1 0 -0.562536 0.416952 2.111681 5 6 0 -0.187435 -1.079466 -0.070655 6 1 0 -0.511142 -1.636830 0.808164 7 1 0 -0.553074 -1.574682 -0.973104 8 1 0 0.900374 -1.014593 -0.084465 9 6 0 -2.252650 0.269717 -0.012897 10 1 0 -2.641366 1.289014 -0.008868 11 1 0 -2.595564 -0.254326 -0.907073 12 1 0 -2.596391 -0.257457 0.876923 13 6 0 -0.273478 1.125023 -1.246970 14 1 0 -0.738687 2.106073 -1.136844 15 1 0 -0.690949 0.609017 -2.115894 16 7 0 -0.748324 0.313188 -0.005449 17 8 0 1.092467 1.269494 -1.271779 18 1 0 1.519661 0.536494 -1.738343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088116 0.000000 3 H 1.090973 1.782862 0.000000 4 H 1.090113 1.793773 1.786930 0.000000 5 C 2.464205 2.699519 3.406968 2.672556 0.000000 6 H 2.687845 3.051678 3.674805 2.433068 1.089845 7 H 3.414091 3.694007 4.236706 3.671865 1.092403 8 H 2.677473 2.452280 3.677658 3.002080 1.089830 9 C 2.473910 3.409066 2.674399 2.718822 2.467538 10 H 2.713090 3.681815 2.453049 3.094956 3.411054 11 H 3.420910 4.234913 3.683740 3.700904 2.679466 12 H 2.686131 3.691890 2.985492 2.473059 2.716003 13 C 2.495943 2.680998 2.720649 3.444627 2.500179 14 H 2.670408 2.994125 2.434527 3.665661 3.404159 15 H 3.412947 3.674190 3.684012 4.233883 2.699538 16 N 1.512084 2.125922 2.131651 2.127798 1.502775 17 O 2.867072 2.488325 3.209099 3.861821 2.932313 18 H 3.502148 3.061185 4.028143 4.378643 2.882132 6 7 8 9 10 6 H 0.000000 7 H 1.782845 0.000000 8 H 1.782230 1.793291 0.000000 9 C 2.709596 2.685584 3.405310 0.000000 10 H 3.710250 3.673073 4.225665 1.090909 0.000000 11 H 3.032848 2.432995 3.671005 1.091678 1.786272 12 H 2.501132 3.054967 3.704712 1.089886 1.782757 13 C 3.450781 2.727926 2.703203 2.484271 2.677066 14 H 4.224234 3.689068 3.678666 2.632023 2.357987 15 H 3.691379 2.468506 3.048791 2.641331 2.950606 16 N 2.126215 2.130383 2.118361 1.504972 2.129754 17 O 3.917198 3.299446 2.581408 3.711353 3.941679 18 H 3.915634 3.055959 2.350468 4.156760 4.568534 11 12 13 14 15 11 H 0.000000 12 H 1.783999 0.000000 13 C 2.722172 3.437746 0.000000 14 H 3.012022 3.618370 1.091333 0.000000 15 H 2.415402 3.652183 1.093422 1.789412 0.000000 16 N 2.132438 2.125927 1.557540 2.120044 2.131850 17 O 4.007070 4.533892 1.373788 2.017721 2.080705 18 H 4.272175 4.940835 1.950169 2.815228 2.243792 16 17 18 16 N 0.000000 17 O 2.430355 0.000000 18 H 2.862960 0.968227 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): 4.5412064 2.6649732 2.6570498 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 284.4903873896 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= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.007901 0.031842 -0.041352 Rot= 0.999973 -0.001029 -0.005497 -0.004813 Ang= -0.85 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394112268 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0097 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 6 -0.001051669 -0.000334068 -0.000699046 2 1 0.000246229 -0.000017815 -0.000232094 3 1 -0.000199118 -0.000405525 -0.000239013 4 1 0.000191970 -0.000031996 -0.000022947 5 6 0.000051224 -0.000543179 -0.000453802 6 1 0.000086388 0.000041354 0.000286035 7 1 0.000121556 0.000715320 0.000459322 8 1 -0.000253497 -0.000654673 0.000626004 9 6 -0.000048027 -0.000035370 -0.000948537 10 1 0.000387884 0.000006770 0.000294991 11 1 0.000527951 0.000174061 0.000347162 12 1 0.000189894 -0.000249134 0.000189031 13 6 0.000908644 -0.000342230 -0.001373072 14 1 0.001274593 0.000800319 0.000059509 15 1 -0.000373446 -0.001142182 -0.000453783 16 7 0.000792793 0.001746786 0.000876585 17 8 -0.002072052 -0.001499458 0.003152513 18 1 -0.000781318 0.001771021 -0.001868861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152513 RMS 0.000870890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830833 RMS 0.000591234 Search for a local minimum. Step number 42 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 41 42 DE= 1.95D-04 DEPred=-7.05D-04 R=-2.76D-01 Trust test=-2.76D-01 RLast= 7.84D-01 DXMaxT set to 1.57D-01 ITU= -1 0 -1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00023 0.00206 0.00230 0.00345 0.00510 Eigenvalues --- 0.02327 0.04266 0.04722 0.04905 0.05264 Eigenvalues --- 0.05745 0.05775 0.05790 0.05846 0.05962 Eigenvalues --- 0.06101 0.09089 0.12100 0.13516 0.14005 Eigenvalues --- 0.14059 0.14333 0.15551 0.15777 0.15941 Eigenvalues --- 0.16002 0.16033 0.16086 0.16498 0.17381 Eigenvalues --- 0.19967 0.24528 0.26827 0.29527 0.31213 Eigenvalues --- 0.33414 0.34105 0.34339 0.34641 0.34652 Eigenvalues --- 0.34715 0.34757 0.34812 0.35057 0.35101 Eigenvalues --- 0.35720 0.46916 0.54422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 RFO step: Lambda=-5.86946626D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36035 0.63965 Iteration 1 RMS(Cart)= 0.23663357 RMS(Int)= 0.90286344 Iteration 2 RMS(Cart)= 0.17704796 RMS(Int)= 0.78642754 Iteration 3 RMS(Cart)= 0.14925124 RMS(Int)= 0.67608624 Iteration 4 RMS(Cart)= 0.14410586 RMS(Int)= 0.57097820 Iteration 5 RMS(Cart)= 0.13070714 RMS(Int)= 0.47400053 Iteration 6 RMS(Cart)= 0.11975029 RMS(Int)= 0.38601987 Iteration 7 RMS(Cart)= 0.10109983 RMS(Int)= 0.30956078 Iteration 8 RMS(Cart)= 0.07230213 RMS(Int)= 0.24660673 Iteration 9 RMS(Cart)= 0.06387157 RMS(Int)= 0.19342695 Iteration 10 RMS(Cart)= 0.05912614 RMS(Int)= 0.15444589 Iteration 11 RMS(Cart)= 0.05538264 RMS(Int)= 0.13710919 Iteration 12 RMS(Cart)= 0.03477113 RMS(Int)= 0.13348996 Iteration 13 RMS(Cart)= 0.02410669 RMS(Int)= 0.13469999 Iteration 14 RMS(Cart)= 0.02134053 RMS(Int)= 0.13856447 Iteration 15 RMS(Cart)= 0.01206373 RMS(Int)= 0.14234014 Iteration 16 RMS(Cart)= 0.00555489 RMS(Int)= 0.14445335 Iteration 17 RMS(Cart)= 0.00259921 RMS(Int)= 0.14549419 Iteration 18 RMS(Cart)= 0.00121195 RMS(Int)= 0.14599004 Iteration 19 RMS(Cart)= 0.00056237 RMS(Int)= 0.14622237 Iteration 20 RMS(Cart)= 0.00026073 RMS(Int)= 0.14633051 Iteration 21 RMS(Cart)= 0.00012092 RMS(Int)= 0.14638074 Iteration 22 RMS(Cart)= 0.00005615 RMS(Int)= 0.14640406 Iteration 23 RMS(Cart)= 0.00002612 RMS(Int)= 0.14641490 Iteration 24 RMS(Cart)= 0.00001218 RMS(Int)= 0.14641994 Iteration 25 RMS(Cart)= 0.00000570 RMS(Int)= 0.14642230 Iteration 26 RMS(Cart)= 0.00000268 RMS(Int)= 0.14642340 Iteration 27 RMS(Cart)= 0.00000127 RMS(Int)= 0.14642391 Iteration 28 RMS(Cart)= 0.00000060 RMS(Int)= 0.14642416 Iteration 1 RMS(Cart)= 0.23231508 RMS(Int)= 0.84882484 Iteration 2 RMS(Cart)= 0.17158716 RMS(Int)= 0.73583985 Iteration 3 RMS(Cart)= 0.14954472 RMS(Int)= 0.62880996 Iteration 4 RMS(Cart)= 0.14015734 RMS(Int)= 0.52909487 Iteration 5 RMS(Cart)= 0.12651875 RMS(Int)= 0.43871654 Iteration 6 RMS(Cart)= 0.10910041 RMS(Int)= 0.35915038 Iteration 7 RMS(Cart)= 0.07890068 RMS(Int)= 0.29124025 Iteration 8 RMS(Cart)= 0.06581009 RMS(Int)= 0.23097530 Iteration 9 RMS(Cart)= 0.06043984 RMS(Int)= 0.17887801 Iteration 10 RMS(Cart)= 0.05738402 RMS(Int)= 0.14007346 Iteration 11 RMS(Cart)= 0.03663460 RMS(Int)= 0.12137074 Iteration 12 RMS(Cart)= 0.02507272 RMS(Int)= 0.11693662 Iteration 13 RMS(Cart)= 0.01745337 RMS(Int)= 0.11611038 Iteration 14 RMS(Cart)= 0.01237834 RMS(Int)= 0.11599203 Iteration 15 RMS(Cart)= 0.01052424 RMS(Int)= 0.11649166 Iteration 16 RMS(Cart)= 0.00778849 RMS(Int)= 0.11737395 Iteration 17 RMS(Cart)= 0.00372757 RMS(Int)= 0.11789187 Iteration 18 RMS(Cart)= 0.00198328 RMS(Int)= 0.11822706 Iteration 19 RMS(Cart)= 0.00106616 RMS(Int)= 0.11840417 Iteration 20 RMS(Cart)= 0.00057715 RMS(Int)= 0.11849230 Iteration 21 RMS(Cart)= 0.00031518 RMS(Int)= 0.11853409 Iteration 22 RMS(Cart)= 0.00017354 RMS(Int)= 0.11855308 Iteration 23 RMS(Cart)= 0.00009627 RMS(Int)= 0.11856128 Iteration 24 RMS(Cart)= 0.00005376 RMS(Int)= 0.11856457 Iteration 25 RMS(Cart)= 0.00003019 RMS(Int)= 0.11856572 Iteration 26 RMS(Cart)= 0.00001703 RMS(Int)= 0.11856600 Iteration 27 RMS(Cart)= 0.00000964 RMS(Int)= 0.11856596 Iteration 28 RMS(Cart)= 0.00000547 RMS(Int)= 0.11856584 Iteration 29 RMS(Cart)= 0.00000311 RMS(Int)= 0.11856572 Iteration 30 RMS(Cart)= 0.00000177 RMS(Int)= 0.11856563 Iteration 31 RMS(Cart)= 0.00000101 RMS(Int)= 0.11856556 Iteration 32 RMS(Cart)= 0.00000058 RMS(Int)= 0.11856552 ITry= 2 IFail=0 DXMaxC= 3.87D+00 DCOld= 4.23D+00 DXMaxT= 1.57D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22214020 RMS(Int)= 0.82206445 Iteration 2 RMS(Cart)= 0.16676394 RMS(Int)= 0.73706841 Iteration 3 RMS(Cart)= 0.15187795 RMS(Int)= 0.66219632 Iteration 4 RMS(Cart)= 0.13732788 RMS(Int)= 0.59946932 Iteration 5 RMS(Cart)= 0.11979934 RMS(Int)= 0.54967103 Iteration 6 RMS(Cart)= 0.09284626 RMS(Int)= 0.51116731 Iteration 7 RMS(Cart)= 0.07042917 RMS(Int)= 0.47037673 Iteration 8 RMS(Cart)= 0.03686439 RMS(Int)= 0.44280572 Iteration 9 RMS(Cart)= 0.01552342 RMS(Int)= 0.43089054 Iteration 10 RMS(Cart)= 0.01011825 RMS(Int)= 0.42298905 Iteration 11 RMS(Cart)= 0.00830496 RMS(Int)= 0.41631888 Iteration 12 RMS(Cart)= 0.00740194 RMS(Int)= 0.41015258 Iteration 13 RMS(Cart)= 0.00669039 RMS(Int)= 0.40422753 Iteration 14 RMS(Cart)= 0.00602230 RMS(Int)= 0.39833898 Iteration 15 RMS(Cart)= 0.00548595 RMS(Int)= 0.39192616 Iteration 16 RMS(Cart)= 0.00503103 RMS(Int)= 0.38043502 Iteration 17 RMS(Cart)= 0.00451893 RMS(Int)= 0.29716074 Iteration 18 RMS(Cart)= 0.06486532 RMS(Int)= 0.25166072 Iteration 19 RMS(Cart)= 0.03814723 RMS(Int)= 0.21672794 Iteration 20 RMS(Cart)= 0.03226148 RMS(Int)= 0.18545692 Iteration 21 RMS(Cart)= 0.03072583 RMS(Int)= 0.15657694 Iteration 22 RMS(Cart)= 0.02850221 RMS(Int)= 0.13195579 Iteration 23 RMS(Cart)= 0.02770109 RMS(Int)= 0.11273276 Iteration 24 RMS(Cart)= 0.02598712 RMS(Int)= 0.09978376 Iteration 25 RMS(Cart)= 0.02070006 RMS(Int)= 0.09281493 Iteration 26 RMS(Cart)= 0.01449523 RMS(Int)= 0.08967609 Iteration 27 RMS(Cart)= 0.01108883 RMS(Int)= 0.08854681 Iteration 28 RMS(Cart)= 0.00788571 RMS(Int)= 0.08871973 Iteration 29 RMS(Cart)= 0.00362579 RMS(Int)= 0.08913309 Iteration 30 RMS(Cart)= 0.00217289 RMS(Int)= 0.08957722 Iteration 31 RMS(Cart)= 0.00129243 RMS(Int)= 0.08990256 Iteration 32 RMS(Cart)= 0.00077888 RMS(Int)= 0.09012112 Iteration 33 RMS(Cart)= 0.00047079 RMS(Int)= 0.09026177 Iteration 34 RMS(Cart)= 0.00028555 RMS(Int)= 0.09035039 Iteration 35 RMS(Cart)= 0.00017368 RMS(Int)= 0.09040561 Iteration 36 RMS(Cart)= 0.00010590 RMS(Int)= 0.09043981 Iteration 37 RMS(Cart)= 0.00006472 RMS(Int)= 0.09046091 Iteration 38 RMS(Cart)= 0.00003963 RMS(Int)= 0.09047390 Iteration 39 RMS(Cart)= 0.00002430 RMS(Int)= 0.09048189 Iteration 40 RMS(Cart)= 0.00001492 RMS(Int)= 0.09048680 Iteration 41 RMS(Cart)= 0.00000917 RMS(Int)= 0.09048982 Iteration 42 RMS(Cart)= 0.00000564 RMS(Int)= 0.09049167 Iteration 43 RMS(Cart)= 0.00000347 RMS(Int)= 0.09049281 Iteration 44 RMS(Cart)= 0.00000214 RMS(Int)= 0.09049351 Iteration 45 RMS(Cart)= 0.00000131 RMS(Int)= 0.09049394 Iteration 46 RMS(Cart)= 0.00000081 RMS(Int)= 0.09049420 ITry= 3 IFail=0 DXMaxC= 3.46D+00 DCOld= 3.87D+00 DXMaxT= 1.57D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22799135 RMS(Int)= 0.74810591 Iteration 2 RMS(Cart)= 0.17394487 RMS(Int)= 0.67190887 Iteration 3 RMS(Cart)= 0.15684193 RMS(Int)= 0.61168217 Iteration 4 RMS(Cart)= 0.13391638 RMS(Int)= 0.57052727 Iteration 5 RMS(Cart)= 0.08873573 RMS(Int)= 0.54663434 Iteration 6 RMS(Cart)= 0.07860110 RMS(Int)= 0.49318857 Iteration 7 RMS(Cart)= 0.07980664 RMS(Int)= 0.44334514 Iteration 8 RMS(Cart)= 0.07653998 RMS(Int)= 0.39971077 Iteration 9 RMS(Cart)= 0.05539244 RMS(Int)= 0.36183176 Iteration 10 RMS(Cart)= 0.03705589 RMS(Int)= 0.32584819 Iteration 11 RMS(Cart)= 0.03213771 RMS(Int)= 0.29024571 Iteration 12 RMS(Cart)= 0.03033142 RMS(Int)= 0.25485229 Iteration 13 RMS(Cart)= 0.02984322 RMS(Int)= 0.21983222 Iteration 14 RMS(Cart)= 0.02980672 RMS(Int)= 0.18550445 Iteration 15 RMS(Cart)= 0.02990880 RMS(Int)= 0.15241371 Iteration 16 RMS(Cart)= 0.03002614 RMS(Int)= 0.12162354 Iteration 17 RMS(Cart)= 0.03010392 RMS(Int)= 0.09542054 Iteration 18 RMS(Cart)= 0.01712766 RMS(Int)= 0.07943971 Iteration 19 RMS(Cart)= 0.01024115 RMS(Int)= 0.07124150 Iteration 20 RMS(Cart)= 0.00658711 RMS(Int)= 0.06726781 Iteration 21 RMS(Cart)= 0.00434553 RMS(Int)= 0.06535489 Iteration 22 RMS(Cart)= 0.00300139 RMS(Int)= 0.06436659 Iteration 23 RMS(Cart)= 0.00223837 RMS(Int)= 0.06379709 Iteration 24 RMS(Cart)= 0.00177444 RMS(Int)= 0.06343449 Iteration 25 RMS(Cart)= 0.00145243 RMS(Int)= 0.06318629 Iteration 26 RMS(Cart)= 0.00120465 RMS(Int)= 0.06300795 Iteration 27 RMS(Cart)= 0.00100421 RMS(Int)= 0.06287547 Iteration 28 RMS(Cart)= 0.00083924 RMS(Int)= 0.06277468 Iteration 29 RMS(Cart)= 0.00070288 RMS(Int)= 0.06269654 Iteration 30 RMS(Cart)= 0.00059007 RMS(Int)= 0.06263503 Iteration 31 RMS(Cart)= 0.00049666 RMS(Int)= 0.06258600 Iteration 32 RMS(Cart)= 0.00041915 RMS(Int)= 0.06254648 Iteration 33 RMS(Cart)= 0.00035469 RMS(Int)= 0.06251434 Iteration 34 RMS(Cart)= 0.00030090 RMS(Int)= 0.06248798 Iteration 35 RMS(Cart)= 0.00025585 RMS(Int)= 0.06246622 Iteration 36 RMS(Cart)= 0.00021801 RMS(Int)= 0.06244815 Iteration 37 RMS(Cart)= 0.00018611 RMS(Int)= 0.06243305 Iteration 38 RMS(Cart)= 0.00015913 RMS(Int)= 0.06242039 Iteration 39 RMS(Cart)= 0.00013627 RMS(Int)= 0.06240973 Iteration 40 RMS(Cart)= 0.00011683 RMS(Int)= 0.06240072 Iteration 41 RMS(Cart)= 0.00010027 RMS(Int)= 0.06239308 Iteration 42 RMS(Cart)= 0.00008614 RMS(Int)= 0.06238659 Iteration 43 RMS(Cart)= 0.00007407 RMS(Int)= 0.06238106 Iteration 44 RMS(Cart)= 0.00006373 RMS(Int)= 0.06237635 Iteration 45 RMS(Cart)= 0.00005486 RMS(Int)= 0.06237231 Iteration 46 RMS(Cart)= 0.00004726 RMS(Int)= 0.06236886 Iteration 47 RMS(Cart)= 0.00004072 RMS(Int)= 0.06236590 Iteration 48 RMS(Cart)= 0.00003511 RMS(Int)= 0.06236337 Iteration 49 RMS(Cart)= 0.00003027 RMS(Int)= 0.06236118 Iteration 50 RMS(Cart)= 0.00002611 RMS(Int)= 0.06235931 Iteration 51 RMS(Cart)= 0.00002253 RMS(Int)= 0.06235770 Iteration 52 RMS(Cart)= 0.00001945 RMS(Int)= 0.06235631 Iteration 53 RMS(Cart)= 0.00001678 RMS(Int)= 0.06235512 Iteration 54 RMS(Cart)= 0.00001449 RMS(Int)= 0.06235409 Iteration 55 RMS(Cart)= 0.00001251 RMS(Int)= 0.06235320 Iteration 56 RMS(Cart)= 0.00001080 RMS(Int)= 0.06235243 Iteration 57 RMS(Cart)= 0.00000933 RMS(Int)= 0.06235177 Iteration 58 RMS(Cart)= 0.00000806 RMS(Int)= 0.06235120 Iteration 59 RMS(Cart)= 0.00000696 RMS(Int)= 0.06235071 Iteration 60 RMS(Cart)= 0.00000601 RMS(Int)= 0.06235029 Iteration 61 RMS(Cart)= 0.00000519 RMS(Int)= 0.06234992 Iteration 62 RMS(Cart)= 0.00000449 RMS(Int)= 0.06234960 Iteration 63 RMS(Cart)= 0.00000388 RMS(Int)= 0.06234933 Iteration 64 RMS(Cart)= 0.00000335 RMS(Int)= 0.06234910 Iteration 65 RMS(Cart)= 0.00000289 RMS(Int)= 0.06234889 Iteration 66 RMS(Cart)= 0.00000250 RMS(Int)= 0.06234872 Iteration 67 RMS(Cart)= 0.00000216 RMS(Int)= 0.06234856 Iteration 68 RMS(Cart)= 0.00000187 RMS(Int)= 0.06234843 Iteration 69 RMS(Cart)= 0.00000161 RMS(Int)= 0.06234832 Iteration 70 RMS(Cart)= 0.00000139 RMS(Int)= 0.06234822 Iteration 71 RMS(Cart)= 0.00000120 RMS(Int)= 0.06234814 Iteration 72 RMS(Cart)= 0.00000104 RMS(Int)= 0.06234806 Iteration 73 RMS(Cart)= 0.00000090 RMS(Int)= 0.06234800 ITry= 4 IFail=0 DXMaxC= 2.70D+00 DCOld= 3.46D+00 DXMaxT= 1.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05624 0.00025 -0.00123 0.18918 0.13120 2.18744 R2 2.06164 -0.00030 0.00147 -0.26007 -0.18058 1.88107 R3 2.06001 -0.00006 0.00028 -0.06111 -0.04250 2.01752 R4 2.85742 -0.00161 0.00288 -0.45934 -0.31866 2.53876 R5 2.05951 0.00018 0.00007 -0.00548 -0.00376 2.05575 R6 2.06434 -0.00074 0.00106 -0.30672 -0.21364 1.85070 R7 2.05948 -0.00030 0.00033 -0.22716 -0.15868 1.90080 R8 2.83983 0.00037 0.00283 0.09849 0.07177 2.91161 R9 2.06152 -0.00013 0.00083 -0.16219 -0.11270 1.94882 R10 2.06297 -0.00053 0.00114 -0.26708 -0.18582 1.87716 R11 2.05959 0.00021 -0.00065 0.10466 0.07261 2.13220 R12 2.84398 -0.00105 -0.00035 0.00945 0.00627 2.85025 R13 2.06232 0.00018 0.00023 0.45279 0.31719 2.37951 R14 2.06627 0.00104 -0.00293 0.58838 0.40894 2.47520 R15 2.94332 -0.00015 -0.02386 1.17457 0.79834 3.74166 R16 2.59608 -0.00283 0.01349 -1.13173 -0.77872 1.81736 R17 1.82968 -0.00078 0.00170 -0.39846 -0.27723 1.55246 A1 1.91644 0.00033 0.00169 0.08389 0.04638 1.96282 A2 1.93511 0.00005 0.00207 -0.39278 -0.26932 1.66579 A3 1.89529 -0.00025 -0.00092 0.09490 0.05790 1.95319 A4 1.92032 0.00016 0.00176 -0.17499 -0.12935 1.79098 A5 1.90022 -0.00052 -0.00246 0.19742 0.12132 2.02154 A6 1.89583 0.00021 -0.00233 0.20702 0.13898 2.03482 A7 1.91229 0.00036 0.00199 0.00463 0.02192 1.93421 A8 1.91466 -0.00052 0.01147 -0.91766 -0.55744 1.35722 A9 1.90508 -0.00025 -0.00192 -0.18800 -0.07427 1.83081 A10 1.92902 0.00004 -0.00125 0.10442 -0.03825 1.89076 A11 1.90819 -0.00066 -0.00460 0.21477 0.05010 1.95829 A12 1.89434 0.00103 -0.00597 0.78748 0.45865 2.35299 A13 1.91731 0.00048 0.00137 0.11850 0.08420 2.00151 A14 1.91405 0.00028 0.00144 -0.09924 -0.06694 1.84711 A15 1.90621 -0.00038 -0.00011 -0.05251 -0.03636 1.86985 A16 1.91502 0.00029 0.00132 -0.11655 -0.08066 1.83436 A17 1.90912 -0.00040 -0.00152 0.03550 0.02306 1.93217 A18 1.90201 -0.00027 -0.00257 0.11484 0.07810 1.98011 A19 1.91949 0.00043 0.00309 -0.41298 -0.20180 1.71769 A20 1.83192 0.00014 0.00727 -0.44380 -0.35533 1.47659 A21 1.90830 -0.00084 0.02448 -0.83473 -0.46971 1.43858 A22 1.84530 0.00026 0.00376 0.02809 -0.14736 1.69793 A23 1.99863 0.00033 -0.01101 1.25963 0.62810 2.62673 A24 1.95232 -0.00029 -0.02747 0.28377 0.00425 1.95657 A25 1.91360 -0.00018 -0.00072 0.02811 -0.02154 1.89206 A26 1.92273 0.00022 -0.00262 0.09129 0.05361 1.97635 A27 1.89879 -0.00007 0.00060 0.14658 0.06981 1.96860 A28 1.92420 -0.00032 0.00101 -0.34448 -0.20047 1.72373 A29 1.91204 0.00073 -0.00175 0.52822 0.32060 2.23264 A30 1.89215 -0.00037 0.00351 -0.44327 -0.26798 1.62416 A31 1.94742 -0.00053 -0.00309 -0.06316 -0.04731 1.90011 D1 1.08289 0.00049 0.00554 -0.72497 -0.52631 0.55659 D2 -3.07969 0.00012 0.00465 -1.07670 -0.75291 2.45059 D3 -1.00780 -0.00024 0.00773 -1.47383 -1.00815 -2.01595 D4 -3.11423 0.00044 0.00562 -0.45392 -0.33118 2.83778 D5 -0.99362 0.00007 0.00473 -0.80566 -0.55778 -1.55140 D6 1.07827 -0.00029 0.00781 -1.20279 -0.81302 0.26525 D7 -1.02315 0.00045 0.00496 -0.42836 -0.31215 -1.33530 D8 1.09746 0.00008 0.00406 -0.78009 -0.53875 0.55870 D9 -3.11384 -0.00028 0.00715 -1.17722 -0.79399 2.37535 D10 1.04421 0.00000 -0.01970 1.04176 0.69451 1.73872 D11 -1.07551 0.00005 -0.01661 1.13162 0.75188 -0.32364 D12 3.12678 0.00024 -0.02047 1.55976 1.07234 -2.08407 D13 3.13577 -0.00011 -0.02117 1.06314 0.70413 -2.44328 D14 1.01605 -0.00007 -0.01808 1.15299 0.76150 1.77755 D15 -1.06484 0.00013 -0.02193 1.58114 1.08196 0.01712 D16 -1.04199 0.00017 -0.02891 1.79590 1.25477 0.21278 D17 3.12148 0.00022 -0.02582 1.88576 1.31214 -1.84957 D18 1.04058 0.00041 -0.02967 2.31390 1.63260 2.67319 D19 1.06977 -0.00010 -0.01317 -0.05958 -0.05380 1.01596 D20 -3.09914 -0.00039 -0.01513 -0.18943 -0.17059 3.01346 D21 -1.00619 0.00008 -0.01448 -0.02328 -0.00997 -1.01616 D22 -3.11448 0.00000 -0.01248 0.07483 0.04123 -3.07326 D23 -1.00020 -0.00028 -0.01444 -0.05502 -0.07556 -1.07576 D24 1.09275 0.00019 -0.01379 0.11113 0.08506 1.17781 D25 -1.02090 -0.00005 -0.01333 0.02356 0.00497 -1.01593 D26 1.09338 -0.00033 -0.01528 -0.10629 -0.11182 0.98157 D27 -3.09685 0.00013 -0.01463 0.05986 0.04880 -3.04805 D28 -1.07282 0.00077 -0.02021 2.30225 1.62058 0.54776 D29 3.11871 0.00060 -0.01866 1.86455 1.27575 -1.88873 D30 1.01817 0.00078 -0.02098 2.23865 1.56826 2.58644 D31 -3.10218 0.00012 -0.02871 2.95336 1.94259 -1.15959 D32 1.08934 -0.00006 -0.02716 2.51566 1.59776 2.68710 D33 -1.01119 0.00012 -0.02948 2.88976 1.89027 0.87908 D34 0.99465 -0.00030 -0.00124 1.18425 0.94160 1.93625 D35 -1.09701 -0.00047 0.00032 0.74655 0.59677 -0.50024 D36 3.08565 -0.00029 -0.00200 1.12065 0.88929 -2.30825 D37 -2.70588 0.00123 0.27902 3.75825 3.01451 0.30863 D38 -0.54313 0.00138 0.29432 3.47671 2.48738 1.94425 D39 1.55583 0.00174 0.27185 4.65020 -2.66092 -1.10509 Item Value Threshold Converged? Maximum Force 0.002831 0.000002 NO RMS Force 0.000591 0.000001 NO Maximum Displacement 2.697988 0.000006 NO RMS Displacement 0.729127 0.000004 NO Predicted change in Energy=-2.581610D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300726 1.063160 1.067579 2 1 0 0.674423 0.761192 1.613297 3 1 0 -0.361238 2.044485 0.912035 4 1 0 -0.937716 0.921284 1.912527 5 6 0 0.014565 -1.123171 0.288756 6 1 0 -0.852950 -1.708144 0.586497 7 1 0 0.449176 -1.518984 -0.494553 8 1 0 0.349224 -1.597981 1.109922 9 6 0 -1.994775 -0.069208 -0.167984 10 1 0 -2.515987 0.817039 -0.248110 11 1 0 -2.119395 -0.694012 -0.930107 12 1 0 -2.431547 -0.603559 0.724642 13 6 0 -0.478209 1.288041 -1.708068 14 1 0 0.375771 2.002906 -1.120509 15 1 0 -1.532213 2.036731 -1.497895 16 7 0 -0.538207 0.285362 -0.001771 17 8 0 0.281857 1.044278 -2.244496 18 1 0 0.967976 1.248129 -1.841271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.157544 0.000000 3 H 0.995417 1.791983 0.000000 4 H 1.067625 1.647471 1.610867 0.000000 5 C 2.342225 2.395965 3.250193 2.779077 0.000000 6 H 2.866447 3.079742 3.798682 2.946087 1.087854 7 H 3.109674 3.113354 3.915810 3.697622 0.979350 8 H 2.739690 2.434099 3.716380 2.940593 1.005860 9 C 2.382996 3.314686 2.881420 2.535147 2.314498 10 H 2.588241 3.694140 2.737792 2.677714 3.233626 11 H 3.222725 4.048696 3.739515 3.476508 2.494713 12 H 2.726895 3.507037 3.366517 2.442898 2.538397 13 C 2.790391 3.554939 2.729620 3.668019 3.169239 14 H 2.475580 3.017406 2.162439 3.477709 3.448022 15 H 3.007666 4.021909 2.679366 3.637118 3.945836 16 N 1.343456 2.074929 1.990194 2.056341 1.540756 17 O 3.362975 3.888034 3.373080 4.333973 3.344645 18 H 3.178872 3.501046 3.159380 4.222498 3.327022 6 7 8 9 10 6 H 0.000000 7 H 1.702933 0.000000 8 H 1.315801 1.609525 0.000000 9 C 2.135209 2.860313 3.076447 0.000000 10 H 3.136688 3.782846 3.985726 1.031269 0.000000 11 H 2.220908 2.732735 3.327606 0.993349 1.704606 12 H 1.931622 3.259295 2.978256 1.128309 1.723797 13 C 3.792438 3.195629 4.117625 2.552245 2.550659 14 H 4.265620 3.577836 4.235789 3.289445 3.244938 15 H 4.339375 4.192338 4.853004 2.533299 2.004351 16 N 2.102187 2.115047 2.360165 1.508289 2.062759 17 O 4.108301 3.108152 4.270620 3.276402 3.444580 18 H 4.236671 3.120852 4.146413 3.648720 3.855126 11 12 13 14 15 11 H 0.000000 12 H 1.686361 0.000000 13 C 2.688354 3.648528 0.000000 14 H 3.679059 4.251973 1.259182 0.000000 15 H 2.850285 3.566455 1.309822 1.945242 0.000000 16 N 2.078734 2.214180 1.980003 2.244301 2.508730 17 O 3.242728 4.346690 0.961705 1.480248 2.198460 18 H 3.759520 4.644289 1.452854 1.199955 2.644001 16 17 18 16 N 0.000000 17 O 2.505649 0.000000 18 H 2.565009 0.821525 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): 4.7694062 2.4182490 2.3985381 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 288.6852572463 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= 2.02D-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= 0.025462 0.075799 -0.341098 Rot= 0.994090 0.064533 -0.060545 -0.062894 Ang= 12.46 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.735714943 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.9974 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 6 0.060422844 -0.018193514 0.115663295 2 1 -0.017407292 0.020715752 -0.027260510 3 1 0.002982794 0.085466552 -0.019775980 4 1 -0.026153715 -0.010519763 0.011295476 5 6 -0.086841275 0.030887671 -0.002580404 6 1 -0.021600548 -0.009149569 -0.032457168 7 1 0.042100541 -0.039548049 -0.084172075 8 1 0.070886695 0.017155503 0.080614217 9 6 0.008939495 0.019274343 0.093117977 10 1 -0.030002828 0.037610216 -0.009763596 11 1 -0.009767986 -0.046774539 -0.071412766 12 1 0.012208932 0.012480552 -0.009716635 13 6 -0.807588308 0.454293783 0.770323202 14 1 -0.098027273 0.077446996 0.100955770 15 1 0.037109448 -0.063448443 -0.040896081 16 7 -0.045171484 -0.116498343 -0.035283874 17 8 0.678668252 -0.466135234 -0.884563496 18 1 0.229241708 0.014936087 0.045912649 ------------------------------------------------------------------- Cartesian Forces: Max 0.884563496 RMS 0.239445406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.299705684 RMS 0.146996520 Search for a local minimum. Step number 43 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 39 43 41 DE= 6.59D-01 DEPred=-2.58D-01 R=-2.55D+00 Trust test=-2.55D+00 RLast= 7.66D+00 DXMaxT set to 7.84D-02 ITU= -1 -1 0 -1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98545. Iteration 1 RMS(Cart)= 0.18210451 RMS(Int)= 0.72249426 Iteration 2 RMS(Cart)= 0.14997888 RMS(Int)= 0.64517060 Iteration 3 RMS(Cart)= 0.14022439 RMS(Int)= 0.58168685 Iteration 4 RMS(Cart)= 0.12270865 RMS(Int)= 0.50371530 Iteration 5 RMS(Cart)= 0.09567465 RMS(Int)= 0.43383444 Iteration 6 RMS(Cart)= 0.08114835 RMS(Int)= 0.37262305 Iteration 7 RMS(Cart)= 0.07116114 RMS(Int)= 0.31807252 Iteration 8 RMS(Cart)= 0.06803436 RMS(Int)= 0.27006821 Iteration 9 RMS(Cart)= 0.05333384 RMS(Int)= 0.22907879 Iteration 10 RMS(Cart)= 0.03887376 RMS(Int)= 0.19142985 Iteration 11 RMS(Cart)= 0.03423287 RMS(Int)= 0.15423101 Iteration 12 RMS(Cart)= 0.03326208 RMS(Int)= 0.11713840 Iteration 13 RMS(Cart)= 0.03313520 RMS(Int)= 0.08012998 Iteration 14 RMS(Cart)= 0.03327044 RMS(Int)= 0.04336166 Iteration 15 RMS(Cart)= 0.03324370 RMS(Int)= 0.00999737 Iteration 16 RMS(Cart)= 0.00984915 RMS(Int)= 0.00648555 Iteration 17 RMS(Cart)= 0.00018916 RMS(Int)= 0.00648212 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.00648212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18744 -0.03292 -0.13118 0.00000 -0.13118 2.05626 R2 1.88107 0.08717 0.18022 0.00000 0.18022 2.06128 R3 2.01752 0.02594 0.04231 0.00000 0.04231 2.05983 R4 2.53876 0.11197 0.31846 0.00000 0.31846 2.85722 R5 2.05575 0.01326 0.00382 0.00000 0.00382 2.05957 R6 1.85070 0.10199 0.21217 0.00000 0.21217 2.06287 R7 1.90080 0.08130 0.15688 0.00000 0.15688 2.05768 R8 2.91161 -0.00505 -0.06637 0.00000 -0.06637 2.84523 R9 1.94882 0.04824 0.11234 0.00000 0.11234 2.06116 R10 1.87716 0.08544 0.18487 0.00000 0.18487 2.06203 R11 2.13220 -0.01832 -0.07256 0.00000 -0.07256 2.05964 R12 2.85025 0.01243 -0.00671 0.00000 -0.00671 2.84354 R13 2.37951 0.02459 -0.31221 0.00000 -0.31221 2.06730 R14 2.47520 -0.07269 -0.40750 0.00000 -0.40750 2.06771 R15 3.74166 0.01698 -0.82348 0.00000 -0.82348 2.91819 R16 1.81736 1.29971 0.78817 0.00000 0.78817 2.60553 R17 1.55246 0.21770 0.27581 0.00000 0.27581 1.82827 A1 1.96282 -0.00563 -0.04310 0.00000 -0.04288 1.91994 A2 1.66579 0.01442 0.26859 0.00000 0.26856 1.93435 A3 1.95319 0.00257 -0.05848 0.00000 -0.05839 1.89480 A4 1.79098 0.01181 0.13018 0.00000 0.13032 1.92130 A5 2.02154 -0.00410 -0.12334 0.00000 -0.12316 1.89838 A6 2.03482 -0.01613 -0.14055 0.00000 -0.14049 1.89433 A7 1.93421 -0.01228 -0.01853 0.00000 -0.01855 1.91566 A8 1.35722 0.03363 0.56700 0.00000 0.56627 1.92349 A9 1.83081 -0.00219 0.07024 0.00000 0.06987 1.90068 A10 1.89076 0.02828 0.03577 0.00000 0.03764 1.92840 A11 1.95829 0.01465 -0.05646 0.00000 -0.05556 1.90273 A12 2.35299 -0.05629 -0.46117 0.00000 -0.46061 1.89238 A13 2.00151 -0.00666 -0.08086 0.00000 -0.08086 1.92065 A14 1.84711 0.00013 0.06819 0.00000 0.06817 1.91528 A15 1.86985 0.01068 0.03567 0.00000 0.03566 1.90551 A16 1.83436 0.00827 0.08153 0.00000 0.08153 1.91589 A17 1.93217 -0.00281 -0.02506 0.00000 -0.02505 1.90712 A18 1.98011 -0.01046 -0.08093 0.00000 -0.08094 1.89917 A19 1.71769 -0.06043 0.20362 0.00000 0.20316 1.92084 A20 1.47659 -0.03960 0.36136 0.00000 0.38316 1.85975 A21 1.43858 0.13526 0.50059 0.00000 0.50014 1.93873 A22 1.69793 -0.00947 0.15102 0.00000 0.13470 1.83263 A23 2.62673 -0.03312 -0.63592 0.00000 -0.63408 1.99265 A24 1.95657 0.04768 -0.04650 0.00000 -0.04489 1.91168 A25 1.89206 0.01401 0.02012 0.00000 0.02073 1.91279 A26 1.97635 -0.01182 -0.05688 0.00000 -0.05687 1.91948 A27 1.96860 -0.00180 -0.06787 0.00000 -0.06741 1.90119 A28 1.72373 0.01072 0.19911 0.00000 0.19866 1.92238 A29 2.23264 -0.01878 -0.31862 0.00000 -0.31812 1.91452 A30 1.62416 0.00659 0.26949 0.00000 0.26908 1.89324 A31 1.90011 0.13351 0.04185 0.00000 0.04185 1.94196 D1 0.55659 -0.00183 0.52718 0.00000 0.52744 1.08402 D2 2.45059 0.01304 0.74912 0.00000 0.74919 -3.08341 D3 -2.01595 0.01367 1.00539 0.00000 1.00528 -1.01066 D4 2.83778 -0.01140 0.33501 0.00000 0.33518 -3.11023 D5 -1.55140 0.00347 0.55695 0.00000 0.55693 -0.99448 D6 0.26525 0.00410 0.81323 0.00000 0.81302 1.07827 D7 -1.33530 -0.01223 0.31524 0.00000 0.31537 -1.01992 D8 0.55870 0.00264 0.53718 0.00000 0.53712 1.09583 D9 2.37535 0.00326 0.79345 0.00000 0.79322 -3.11461 D10 1.73872 0.01474 -0.71475 0.00000 -0.71448 1.02423 D11 -0.32364 0.01801 -0.76653 0.00000 -0.76613 -1.08976 D12 -2.08407 0.00635 -1.08827 0.00000 -1.08836 3.11076 D13 -2.44328 0.00652 -0.72649 0.00000 -0.72590 3.11400 D14 1.77755 0.00979 -0.77827 0.00000 -0.77754 1.00001 D15 0.01712 -0.00187 -1.10001 0.00000 -1.09977 -1.08265 D16 0.21278 -0.01862 -1.28105 0.00000 -1.28169 -1.06891 D17 -1.84957 -0.01535 -1.33283 0.00000 -1.33333 3.10028 D18 2.67319 -0.02701 -1.65456 0.00000 -1.65557 1.01762 D19 1.01596 -0.00496 0.03273 0.00000 0.03269 1.04866 D20 3.01346 0.01262 0.14480 0.00000 0.14519 -3.12454 D21 -1.01616 -0.00305 -0.01248 0.00000 -0.01281 -1.02897 D22 -3.07326 -0.00778 -0.05986 0.00000 -0.05990 -3.13316 D23 -1.07576 0.00980 0.05222 0.00000 0.05260 -1.02316 D24 1.17781 -0.00587 -0.10507 0.00000 -0.10541 1.07240 D25 -1.01593 -0.00607 -0.02542 0.00000 -0.02547 -1.04140 D26 0.98157 0.01151 0.08665 0.00000 0.08702 1.06859 D27 -3.04805 -0.00416 -0.07063 0.00000 -0.07098 -3.11903 D28 0.54776 -0.06029 -1.62814 0.00000 -1.63233 -1.08458 D29 -1.88873 -0.05609 -1.28593 0.00000 -1.28946 3.10499 D30 2.58644 -0.07072 -1.57776 0.00000 -1.58191 1.00453 D31 -1.15959 0.00467 -1.95856 0.00000 -1.96261 -3.12221 D32 2.68710 0.00887 -1.61635 0.00000 -1.61974 1.06736 D33 0.87908 -0.00576 -1.90819 0.00000 -1.91219 -1.03311 D34 1.93625 0.06232 -0.92980 0.00000 -0.92227 1.01398 D35 -0.50024 0.06652 -0.58759 0.00000 -0.57940 -1.07963 D36 -2.30825 0.05189 -0.87943 0.00000 -0.87184 3.10309 D37 0.30863 -0.03217 -2.54079 0.00000 -2.56454 -2.25591 D38 1.94425 0.08411 -1.99777 0.00000 -2.01572 -0.07146 D39 -1.10509 -0.03769 3.04101 0.00000 3.08270 1.97761 Item Value Threshold Converged? Maximum Force 1.299706 0.000002 NO RMS Force 0.146997 0.000001 NO Maximum Displacement 2.725376 0.000006 NO RMS Displacement 0.724853 0.000004 NO Predicted change in Energy=-1.168364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318068 1.000590 1.269375 2 1 0 0.760761 1.139872 1.242058 3 1 0 -0.818116 1.968647 1.320617 4 1 0 -0.607875 0.384117 2.120318 5 6 0 -0.099228 -1.059326 -0.068071 6 1 0 -0.393901 -1.634711 0.809386 7 1 0 -0.435737 -1.568325 -0.973237 8 1 0 0.981341 -0.926131 -0.085031 9 6 0 -2.243327 0.162662 -0.033010 10 1 0 -2.694253 1.155275 -0.000562 11 1 0 -2.538009 -0.352246 -0.948817 12 1 0 -2.562836 -0.415284 0.834057 13 6 0 -0.304087 1.146320 -1.213414 14 1 0 -0.829563 2.102481 -1.133458 15 1 0 -0.660114 0.594524 -2.088632 16 7 0 -0.745143 0.299019 -0.000064 17 8 0 1.062354 1.326850 -1.177299 18 1 0 1.495830 0.873215 -1.913727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088126 0.000000 3 H 1.090783 1.784907 0.000000 4 H 1.090014 1.793229 1.787305 0.000000 5 C 2.465747 2.700461 3.407913 2.670448 0.000000 6 H 2.676220 3.036242 3.664083 2.416608 1.089877 7 H 3.412108 3.697766 4.232984 3.662205 1.091625 8 H 2.689820 2.465398 3.686954 3.017601 1.088879 9 C 2.470820 3.406653 2.669291 2.713036 2.468126 10 H 2.698689 3.671712 2.434539 3.073401 3.412209 11 H 3.417408 4.231812 3.673542 3.699626 2.687625 12 H 2.689458 3.692055 2.993980 2.472930 2.701479 13 C 2.487102 2.676432 2.713256 3.433221 2.493722 14 H 2.692470 3.016426 2.457748 3.686323 3.415473 15 H 3.399720 3.661938 3.679152 4.214529 2.670670 16 N 1.511976 2.125476 2.130066 2.126524 1.505633 17 O 2.828113 2.445242 3.191811 3.814798 2.876368 18 H 3.665868 3.251217 4.124960 4.575840 3.112132 6 7 8 9 10 6 H 0.000000 7 H 1.784349 0.000000 8 H 1.786997 1.791489 0.000000 9 C 2.713035 2.673523 3.403918 0.000000 10 H 3.705625 3.669468 4.224853 1.090719 0.000000 11 H 3.055027 2.428784 3.668963 1.091179 1.787798 12 H 2.488350 3.019994 3.696873 1.089914 1.783400 13 C 3.440047 2.728427 2.687123 2.474184 2.680296 14 H 4.234507 3.695346 3.681177 2.640570 2.378596 15 H 3.665906 2.443843 3.003529 2.630333 2.968535 16 N 2.125533 2.128326 2.118716 1.504737 2.128898 17 O 3.852069 3.266183 2.505102 3.686768 3.940336 18 H 4.156456 3.252167 2.616577 4.245383 4.614819 11 12 13 14 15 11 H 0.000000 12 H 1.784160 0.000000 13 C 2.702983 3.425301 0.000000 14 H 2.996425 3.635174 1.093966 0.000000 15 H 2.392079 3.630726 1.094185 1.793043 0.000000 16 N 2.130410 2.123675 1.544237 2.131709 2.111083 17 O 3.979219 4.496953 1.378788 2.045209 2.081760 18 H 4.324889 5.067871 1.950571 2.743605 2.180907 16 17 18 16 N 0.000000 17 O 2.389427 0.000000 18 H 3.002294 0.967477 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 2.6905079 2.6874822 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 285.0904256780 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= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.042062 0.076678 -0.003488 Rot= 0.999387 -0.007337 0.003443 -0.034046 Ang= -4.01 deg. B after Tr= -0.039396 -0.071495 0.362028 Rot= 0.994687 -0.070914 0.067291 0.032279 Ang= -11.82 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394410278 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619039 -0.000269090 -0.000447514 2 1 0.000244102 -0.000098537 -0.000132893 3 1 -0.000068880 -0.000213245 -0.000096284 4 1 0.000141468 0.000090355 0.000061566 5 6 0.000186053 0.000249336 -0.000522121 6 1 -0.000010724 0.000111637 0.000071630 7 1 0.000045553 0.000208027 0.000247547 8 1 -0.000102300 -0.000194100 0.000293638 9 6 0.000031359 -0.000007801 -0.000238635 10 1 0.000128262 -0.000022928 0.000088880 11 1 0.000139865 0.000049313 0.000213625 12 1 -0.000064048 -0.000072374 0.000071055 13 6 0.002212701 -0.004074755 -0.003161906 14 1 0.000208449 -0.000493404 0.002363691 15 1 -0.000020988 0.001557067 -0.001155122 16 7 -0.001069779 0.001864595 0.002249626 17 8 -0.000901179 0.001239137 -0.001140666 18 1 -0.000480874 0.000076766 0.001233884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074755 RMS 0.001035017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002956257 RMS 0.000590772 Search for a local minimum. Step number 44 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 40 39 41 44 ITU= 0 -1 -1 0 -1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00219 0.00290 0.00334 0.00600 Eigenvalues --- 0.04244 0.04279 0.04822 0.04870 0.05259 Eigenvalues --- 0.05687 0.05790 0.05819 0.05849 0.05899 Eigenvalues --- 0.06020 0.09893 0.12332 0.13509 0.13974 Eigenvalues --- 0.14335 0.15105 0.15718 0.15913 0.16002 Eigenvalues --- 0.16008 0.16055 0.16397 0.17026 0.17480 Eigenvalues --- 0.22753 0.25502 0.29178 0.29819 0.32072 Eigenvalues --- 0.33525 0.34104 0.34467 0.34650 0.34652 Eigenvalues --- 0.34741 0.34752 0.34814 0.35101 0.35164 Eigenvalues --- 0.35937 0.52126 0.82410 RFO step: Lambda=-4.05991034D-04 EMin= 2.02547248D-03 Quartic linear search produced a step of -0.20483. Iteration 1 RMS(Cart)= 0.02085022 RMS(Int)= 0.00040674 Iteration 2 RMS(Cart)= 0.00040248 RMS(Int)= 0.00007672 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 0.00023 -0.00040 0.00142 0.00102 2.05728 R2 2.06128 -0.00016 0.00054 -0.00151 -0.00097 2.06031 R3 2.05983 -0.00004 0.00013 -0.00019 -0.00006 2.05977 R4 2.85722 -0.00083 0.00096 -0.00417 -0.00321 2.85401 R5 2.05957 0.00000 0.00001 0.00020 0.00021 2.05978 R6 2.06287 -0.00032 0.00064 -0.00178 -0.00114 2.06173 R7 2.05768 -0.00013 0.00047 -0.00107 -0.00059 2.05709 R8 2.84523 -0.00029 -0.00020 -0.00073 -0.00093 2.84431 R9 2.06116 -0.00007 0.00034 -0.00072 -0.00038 2.06078 R10 2.06203 -0.00024 0.00056 -0.00140 -0.00084 2.06119 R11 2.05964 0.00011 -0.00022 0.00095 0.00073 2.06037 R12 2.84354 -0.00023 -0.00002 -0.00268 -0.00270 2.84085 R13 2.06730 -0.00036 -0.00094 0.00164 0.00069 2.06799 R14 2.06771 0.00015 -0.00123 0.00302 0.00179 2.06950 R15 2.91819 0.00082 -0.00249 0.01483 0.01234 2.93052 R16 2.60553 -0.00119 0.00238 0.00422 0.00661 2.61214 R17 1.82827 -0.00119 0.00083 -0.00286 -0.00202 1.82624 A1 1.91994 0.00021 -0.00018 0.00141 0.00123 1.92117 A2 1.93435 -0.00003 0.00082 -0.00118 -0.00036 1.93399 A3 1.89480 -0.00026 -0.00020 -0.00122 -0.00142 1.89338 A4 1.92130 0.00000 0.00036 -0.00111 -0.00075 1.92055 A5 1.89838 -0.00022 -0.00041 -0.00075 -0.00116 1.89722 A6 1.89433 0.00030 -0.00044 0.00287 0.00244 1.89677 A7 1.91566 0.00012 -0.00005 -0.00104 -0.00110 1.91456 A8 1.92349 -0.00013 0.00186 -0.00636 -0.00449 1.91900 A9 1.90068 -0.00024 0.00029 -0.00401 -0.00372 1.89696 A10 1.92840 0.00004 -0.00027 0.00345 0.00317 1.93157 A11 1.90273 -0.00009 -0.00035 0.00060 0.00024 1.90297 A12 1.89238 0.00030 -0.00151 0.00741 0.00590 1.89828 A13 1.92065 0.00014 -0.00024 0.00160 0.00135 1.92200 A14 1.91528 0.00002 0.00021 -0.00117 -0.00096 1.91432 A15 1.90551 -0.00015 0.00011 -0.00101 -0.00090 1.90461 A16 1.91589 0.00000 0.00024 -0.00090 -0.00066 1.91523 A17 1.90712 -0.00008 -0.00008 -0.00008 -0.00016 1.90696 A18 1.89917 0.00008 -0.00024 0.00157 0.00133 1.90050 A19 1.92084 0.00028 0.00071 0.00155 0.00251 1.92335 A20 1.85975 -0.00296 -0.00337 -0.02676 -0.03015 1.82960 A21 1.93873 -0.00011 0.00160 -0.01760 -0.01611 1.92262 A22 1.83263 0.00219 0.00380 0.02051 0.02411 1.85674 A23 1.99265 -0.00051 -0.00230 0.01259 0.00988 2.00253 A24 1.91168 0.00105 -0.00047 0.00913 0.00835 1.92002 A25 1.91279 -0.00005 -0.00007 0.00048 0.00042 1.91321 A26 1.91948 0.00000 -0.00017 0.00103 0.00085 1.92033 A27 1.90119 -0.00003 -0.00030 -0.00079 -0.00109 1.90010 A28 1.92238 0.00002 0.00070 -0.00186 -0.00116 1.92122 A29 1.91452 0.00004 -0.00107 0.00569 0.00462 1.91914 A30 1.89324 0.00003 0.00090 -0.00455 -0.00365 1.88959 A31 1.94196 0.00000 0.00013 -0.00044 -0.00031 1.94165 D1 1.08402 0.00003 0.00154 0.01216 0.01370 1.09773 D2 -3.08341 0.00002 0.00225 0.01082 0.01307 -3.07034 D3 -1.01066 0.00004 0.00306 0.00541 0.00847 -1.00219 D4 -3.11023 0.00001 0.00098 0.01271 0.01369 -3.09653 D5 -0.99448 -0.00001 0.00169 0.01137 0.01306 -0.98142 D6 1.07827 0.00001 0.00250 0.00596 0.00846 1.08673 D7 -1.01992 0.00005 0.00093 0.01261 0.01354 -1.00639 D8 1.09583 0.00003 0.00164 0.01127 0.01290 1.10873 D9 -3.11461 0.00005 0.00245 0.00586 0.00830 -3.10630 D10 1.02423 0.00003 -0.00222 0.03377 0.03155 1.05578 D11 -1.08976 0.00006 -0.00240 0.03337 0.03097 -1.05879 D12 3.11076 -0.00001 -0.00327 0.03658 0.03331 -3.13911 D13 3.11400 -0.00002 -0.00232 0.03049 0.02816 -3.14102 D14 1.00001 0.00000 -0.00250 0.03009 0.02758 1.02759 D15 -1.08265 -0.00007 -0.00337 0.03330 0.02992 -1.05273 D16 -1.06891 0.00016 -0.00374 0.03942 0.03568 -1.03323 D17 3.10028 0.00018 -0.00393 0.03902 0.03510 3.13538 D18 1.01762 0.00011 -0.00480 0.04223 0.03744 1.05506 D19 1.04866 -0.00001 0.00011 -0.00138 -0.00128 1.04738 D20 -3.12454 -0.00007 0.00036 -0.00132 -0.00096 -3.12550 D21 -1.02897 0.00001 0.00003 0.00171 0.00174 -1.02723 D22 -3.13316 0.00002 -0.00017 -0.00010 -0.00027 -3.13343 D23 -1.02316 -0.00004 0.00008 -0.00004 0.00004 -1.02312 D24 1.07240 0.00003 -0.00025 0.00299 0.00275 1.07515 D25 -1.04140 0.00001 -0.00007 -0.00031 -0.00037 -1.04178 D26 1.06859 -0.00005 0.00019 -0.00024 -0.00006 1.06853 D27 -3.11903 0.00003 -0.00014 0.00279 0.00265 -3.11638 D28 -1.08458 0.00047 -0.00406 0.04710 0.04294 -1.04164 D29 3.10499 0.00053 -0.00317 0.04357 0.04031 -3.13789 D30 1.00453 0.00047 -0.00392 0.04522 0.04120 1.04573 D31 -3.12221 0.00046 -0.00509 0.04778 0.04285 -3.07936 D32 1.06736 0.00052 -0.00419 0.04424 0.04022 1.10757 D33 -1.03311 0.00046 -0.00495 0.04589 0.04111 -0.99199 D34 1.01398 -0.00081 -0.00436 0.01547 0.01104 1.02502 D35 -1.07963 -0.00075 -0.00346 0.01193 0.00840 -1.07123 D36 3.10309 -0.00081 -0.00421 0.01358 0.00930 3.11239 D37 -2.25591 -0.00131 -0.00282 -0.06349 -0.06624 -2.32215 D38 -0.07146 -0.00142 -0.00237 -0.06591 -0.06837 -0.13983 D39 1.97761 0.00174 0.00066 -0.02571 -0.02503 1.95258 Item Value Threshold Converged? Maximum Force 0.002956 0.000002 NO RMS Force 0.000591 0.000001 NO Maximum Displacement 0.086135 0.000006 NO RMS Displacement 0.020792 0.000004 NO Predicted change in Energy=-2.159280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319092 1.002853 1.266316 2 1 0 0.758507 1.153956 1.232524 3 1 0 -0.830386 1.964415 1.317950 4 1 0 -0.596969 0.385718 2.120712 5 6 0 -0.097751 -1.062173 -0.060163 6 1 0 -0.421751 -1.642007 0.804067 7 1 0 -0.409979 -1.563634 -0.977430 8 1 0 0.983419 -0.937208 -0.039450 9 6 0 -2.239927 0.158230 -0.034809 10 1 0 -2.690954 1.150700 -0.006448 11 1 0 -2.531782 -0.360599 -0.948776 12 1 0 -2.562260 -0.416579 0.833783 13 6 0 -0.304369 1.146171 -1.219614 14 1 0 -0.813554 2.106118 -1.090017 15 1 0 -0.686843 0.632112 -2.107740 16 7 0 -0.743376 0.296097 0.000846 17 8 0 1.065851 1.327490 -1.201428 18 1 0 1.491245 0.855888 -1.929833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088666 0.000000 3 H 1.090270 1.785699 0.000000 4 H 1.089983 1.793428 1.786391 0.000000 5 C 2.464319 2.704708 3.405317 2.664925 0.000000 6 H 2.686912 3.064962 3.665698 2.424031 1.089990 7 H 3.410206 3.692499 4.229969 3.665163 1.091021 8 H 2.676826 2.457940 3.681282 2.985643 1.088565 9 C 2.468992 3.404146 2.660652 2.719804 2.465552 10 H 2.695833 3.665220 2.424433 3.081360 3.409457 11 H 3.414912 4.228232 3.665854 3.704355 2.684464 12 H 2.689548 3.695005 2.983779 2.482385 2.699952 13 C 2.490102 2.672592 2.717618 3.438267 2.502759 14 H 2.648394 2.961787 2.412191 3.649036 3.407498 15 H 3.414227 3.676782 3.678449 4.236578 2.722169 16 N 1.510276 2.123348 2.127350 2.126805 1.505142 17 O 2.848372 2.459410 3.216933 3.832561 2.892567 18 H 3.676179 3.259793 4.143295 4.581333 3.114407 6 7 8 9 10 6 H 0.000000 7 H 1.783259 0.000000 8 H 1.784031 1.792700 0.000000 9 C 2.692644 2.683665 3.404404 0.000000 10 H 3.688554 3.676038 4.226282 1.090517 0.000000 11 H 3.027655 2.439295 3.676410 1.090732 1.788111 12 H 2.466645 3.037851 3.688554 1.090301 1.782951 13 C 3.447173 2.722655 2.718759 2.475112 2.677233 14 H 4.217761 3.693593 3.687090 2.634820 2.368877 15 H 3.704121 2.485066 3.087129 2.633188 2.949715 16 N 2.122465 2.127622 2.122378 1.503311 2.126842 17 O 3.879805 3.253743 2.546732 3.695449 3.946241 18 H 4.168123 3.221151 2.654548 4.242581 4.612712 11 12 13 14 15 11 H 0.000000 12 H 1.783698 0.000000 13 C 2.702791 3.428804 0.000000 14 H 3.009477 3.622566 1.094332 0.000000 15 H 2.394258 3.642732 1.095131 1.795693 0.000000 16 N 2.128714 2.123683 1.550766 2.114494 2.135939 17 O 3.982015 4.510771 1.382285 2.037361 2.092102 18 H 4.315908 5.068298 1.952666 2.753264 2.196770 16 17 18 16 N 0.000000 17 O 2.404691 0.000000 18 H 3.005731 0.966406 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): 4.5504546 2.6778554 2.6716255 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 284.7177908282 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= 4.72D-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= 0.003223 0.000169 -0.005781 Rot= 0.999999 0.001264 -0.000794 -0.000369 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394555725 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0097 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 6 0.000176552 -0.000046808 -0.000635780 2 1 0.000001433 -0.000006989 0.000015340 3 1 -0.000044064 0.000168031 0.000104231 4 1 0.000080233 -0.000107400 -0.000036265 5 6 -0.000232118 0.000011114 0.000309015 6 1 0.000054883 -0.000140872 0.000024835 7 1 0.000115083 0.000027470 -0.000119012 8 1 0.000124325 0.000322804 -0.000355160 9 6 -0.000413189 -0.000117521 0.000095544 10 1 -0.000102231 0.000059134 -0.000077519 11 1 -0.000051305 -0.000041721 -0.000006697 12 1 0.000083209 0.000088784 -0.000034044 13 6 0.003640578 0.001647790 0.001105709 14 1 0.000240166 -0.000508512 -0.000224083 15 1 0.000744417 0.000016194 0.000867097 16 7 0.000636985 -0.000012581 -0.001095687 17 8 -0.005097043 -0.000551941 -0.000252508 18 1 0.000042085 -0.000806979 0.000314986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097043 RMS 0.000950150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005187464 RMS 0.000660343 Search for a local minimum. Step number 45 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 40 39 41 44 45 DE= -1.45D-04 DEPred=-2.16D-04 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.3183D-01 5.4730D-01 Trust test= 6.74D-01 RLast= 1.82D-01 DXMaxT set to 1.32D-01 ITU= 1 0 -1 -1 0 -1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00149 0.00217 0.00284 0.00354 0.00640 Eigenvalues --- 0.04234 0.04565 0.05019 0.05270 0.05509 Eigenvalues --- 0.05784 0.05813 0.05854 0.05881 0.05984 Eigenvalues --- 0.06954 0.09843 0.13277 0.13478 0.13987 Eigenvalues --- 0.14319 0.15180 0.15888 0.15967 0.16003 Eigenvalues --- 0.16037 0.16148 0.16403 0.17204 0.17452 Eigenvalues --- 0.22754 0.25561 0.29139 0.30292 0.32388 Eigenvalues --- 0.33564 0.34290 0.34527 0.34650 0.34651 Eigenvalues --- 0.34748 0.34753 0.34814 0.35109 0.35224 Eigenvalues --- 0.36103 0.52353 0.73259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 RFO step: Lambda=-6.49729381D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76870 0.23130 Iteration 1 RMS(Cart)= 0.03376331 RMS(Int)= 0.00294513 Iteration 2 RMS(Cart)= 0.00294126 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00001924 RMS(Int)= 0.00002432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 0.00000 -0.00024 0.00098 0.00075 2.05803 R2 2.06031 0.00017 0.00022 -0.00041 -0.00018 2.06013 R3 2.05977 0.00001 0.00001 0.00009 0.00011 2.05988 R4 2.85401 -0.00040 0.00074 -0.00558 -0.00484 2.84917 R5 2.05978 0.00008 -0.00005 0.00057 0.00052 2.06030 R6 2.06173 0.00005 0.00026 -0.00111 -0.00085 2.06088 R7 2.05709 0.00015 0.00014 0.00004 0.00017 2.05726 R8 2.84431 -0.00017 0.00021 -0.00266 -0.00244 2.84187 R9 2.06078 0.00009 0.00009 -0.00014 -0.00005 2.06073 R10 2.06119 0.00004 0.00020 -0.00092 -0.00072 2.06046 R11 2.06037 -0.00010 -0.00017 0.00061 0.00044 2.06081 R12 2.84085 0.00048 0.00062 -0.00056 0.00007 2.84091 R13 2.06799 -0.00058 -0.00016 -0.00174 -0.00190 2.06609 R14 2.06950 -0.00097 -0.00041 0.00023 -0.00018 2.06931 R15 2.93052 -0.00166 -0.00285 0.01459 0.01174 2.94226 R16 2.61214 -0.00519 -0.00153 -0.01366 -0.01519 2.59695 R17 1.82624 0.00017 0.00047 -0.00118 -0.00071 1.82553 A1 1.92117 -0.00005 -0.00029 0.00041 0.00013 1.92130 A2 1.93399 -0.00001 0.00008 -0.00157 -0.00149 1.93250 A3 1.89338 -0.00001 0.00033 -0.00105 -0.00072 1.89266 A4 1.92055 0.00001 0.00017 -0.00067 -0.00050 1.92005 A5 1.89722 0.00019 0.00027 0.00024 0.00051 1.89773 A6 1.89677 -0.00013 -0.00056 0.00270 0.00213 1.89890 A7 1.91456 -0.00003 0.00025 0.00007 0.00033 1.91489 A8 1.91900 0.00018 0.00104 -0.00545 -0.00441 1.91459 A9 1.89696 0.00034 0.00086 0.00128 0.00214 1.89910 A10 1.93157 0.00000 -0.00073 0.00132 0.00059 1.93216 A11 1.90297 0.00001 -0.00006 -0.00036 -0.00041 1.90256 A12 1.89828 -0.00051 -0.00136 0.00320 0.00184 1.90012 A13 1.92200 -0.00007 -0.00031 0.00137 0.00106 1.92306 A14 1.91432 0.00000 0.00022 -0.00034 -0.00011 1.91421 A15 1.90461 0.00011 0.00021 -0.00126 -0.00105 1.90356 A16 1.91523 0.00002 0.00015 -0.00016 0.00000 1.91523 A17 1.90696 0.00006 0.00004 -0.00060 -0.00057 1.90640 A18 1.90050 -0.00012 -0.00031 0.00097 0.00066 1.90116 A19 1.92335 0.00005 -0.00058 0.00720 0.00658 1.92994 A20 1.82960 0.00089 0.00697 0.00183 0.00884 1.83844 A21 1.92262 0.00044 0.00373 -0.01728 -0.01358 1.90904 A22 1.85674 -0.00024 -0.00558 -0.00869 -0.01419 1.84255 A23 2.00253 0.00014 -0.00229 0.00289 0.00073 2.00326 A24 1.92002 -0.00124 -0.00193 0.01463 0.01278 1.93280 A25 1.91321 0.00010 -0.00010 0.00081 0.00071 1.91392 A26 1.92033 0.00001 -0.00020 0.00143 0.00123 1.92156 A27 1.90010 -0.00020 0.00025 -0.00236 -0.00210 1.89800 A28 1.92122 0.00007 0.00027 -0.00054 -0.00028 1.92094 A29 1.91914 -0.00032 -0.00107 0.00177 0.00070 1.91984 A30 1.88959 0.00033 0.00084 -0.00113 -0.00028 1.88931 A31 1.94165 -0.00024 0.00007 0.00242 0.00249 1.94414 D1 1.09773 -0.00023 -0.00317 0.02007 0.01690 1.11462 D2 -3.07034 -0.00006 -0.00302 0.02082 0.01779 -3.05255 D3 -1.00219 0.00023 -0.00196 0.01887 0.01691 -0.98528 D4 -3.09653 -0.00018 -0.00317 0.02009 0.01692 -3.07961 D5 -0.98142 -0.00002 -0.00302 0.02084 0.01782 -0.96360 D6 1.08673 0.00027 -0.00196 0.01889 0.01693 1.10367 D7 -1.00639 -0.00013 -0.00313 0.02100 0.01786 -0.98852 D8 1.10873 0.00003 -0.00298 0.02175 0.01876 1.12749 D9 -3.10630 0.00032 -0.00192 0.01980 0.01788 -3.08843 D10 1.05578 0.00011 -0.00730 0.03053 0.02323 1.07901 D11 -1.05879 -0.00002 -0.00716 0.02859 0.02142 -1.03737 D12 -3.13911 -0.00027 -0.00770 0.02922 0.02151 -3.11760 D13 -3.14102 0.00028 -0.00651 0.03116 0.02464 -3.11638 D14 1.02759 0.00015 -0.00638 0.02922 0.02284 1.05043 D15 -1.05273 -0.00010 -0.00692 0.02985 0.02293 -1.02981 D16 -1.03323 -0.00002 -0.00825 0.03449 0.02623 -1.00700 D17 3.13538 -0.00015 -0.00812 0.03254 0.02442 -3.12338 D18 1.05506 -0.00040 -0.00866 0.03317 0.02451 1.07957 D19 1.04738 -0.00004 0.00030 0.00782 0.00812 1.05550 D20 -3.12550 0.00014 0.00022 0.00940 0.00962 -3.11588 D21 -1.02723 -0.00001 -0.00040 0.01053 0.01013 -1.01710 D22 -3.13343 -0.00003 0.00006 0.00837 0.00843 -3.12500 D23 -1.02312 0.00015 -0.00001 0.00994 0.00993 -1.01319 D24 1.07515 0.00001 -0.00064 0.01108 0.01044 1.08559 D25 -1.04178 -0.00004 0.00009 0.00840 0.00849 -1.03329 D26 1.06853 0.00014 0.00001 0.00997 0.00998 1.07852 D27 -3.11638 -0.00001 -0.00061 0.01111 0.01049 -3.10589 D28 -1.04164 -0.00013 -0.00993 0.03360 0.02366 -1.01798 D29 -3.13789 0.00007 -0.00932 0.03300 0.02367 -3.11422 D30 1.04573 -0.00003 -0.00953 0.03331 0.02377 1.06950 D31 -3.07936 -0.00048 -0.00991 0.02846 0.01851 -3.06086 D32 1.10757 -0.00029 -0.00930 0.02786 0.01852 1.12609 D33 -0.99199 -0.00039 -0.00951 0.02816 0.01861 -0.97338 D34 1.02502 0.00026 -0.00255 0.02160 0.01909 1.04411 D35 -1.07123 0.00045 -0.00194 0.02100 0.01910 -1.05213 D36 3.11239 0.00036 -0.00215 0.02130 0.01920 3.13159 D37 -2.32215 -0.00045 0.01532 -0.20345 -0.18819 -2.51034 D38 -0.13983 0.00008 0.01581 -0.20571 -0.18988 -0.32971 D39 1.95258 -0.00106 0.00579 -0.20416 -0.19833 1.75425 Item Value Threshold Converged? Maximum Force 0.005187 0.000002 NO RMS Force 0.000660 0.000001 NO Maximum Displacement 0.213891 0.000006 NO RMS Displacement 0.033203 0.000004 NO Predicted change in Energy=-1.624288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319870 1.005227 1.263675 2 1 0 0.754432 1.178169 1.218718 3 1 0 -0.849616 1.955771 1.329331 4 1 0 -0.574019 0.376821 2.117316 5 6 0 -0.090318 -1.051660 -0.069330 6 1 0 -0.425391 -1.647025 0.780342 7 1 0 -0.382903 -1.540462 -0.999285 8 1 0 0.989931 -0.924162 -0.024840 9 6 0 -2.238778 0.154827 -0.034609 10 1 0 -2.694422 1.145270 -0.010614 11 1 0 -2.527622 -0.370182 -0.945540 12 1 0 -2.557936 -0.417396 0.837150 13 6 0 -0.309879 1.164039 -1.222483 14 1 0 -0.800481 2.130987 -1.082173 15 1 0 -0.713618 0.651642 -2.101996 16 7 0 -0.742981 0.301448 -0.000790 17 8 0 1.052804 1.341533 -1.234331 18 1 0 1.480696 0.742702 -1.860050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089062 0.000000 3 H 1.090173 1.786022 0.000000 4 H 1.090040 1.792880 1.786045 0.000000 5 C 2.461784 2.710131 3.402562 2.656303 0.000000 6 H 2.697996 3.092875 3.668991 2.430132 1.090264 7 H 3.406683 3.688363 4.226573 3.664109 1.090573 8 H 2.664281 2.453914 3.675831 2.954205 1.088656 9 C 2.467981 3.402553 2.652075 2.729740 2.464284 10 H 2.698504 3.661548 2.419850 3.100759 3.407537 11 H 3.412704 4.225315 3.660710 3.708863 2.678172 12 H 2.686024 3.696378 2.965219 2.491091 2.704282 13 C 2.491246 2.663160 2.725787 3.441474 2.507447 14 H 2.646002 2.935936 2.418361 3.655833 3.414590 15 H 3.407023 3.668725 3.673317 4.230557 2.724238 16 N 1.507714 2.120870 2.125413 2.126171 1.503851 17 O 2.870082 2.476522 3.250977 3.848475 2.896779 18 H 3.615054 3.193103 4.132075 4.491677 2.982364 6 7 8 9 10 6 H 0.000000 7 H 1.783320 0.000000 8 H 1.781568 1.792775 0.000000 9 C 2.683130 2.692373 3.404243 0.000000 10 H 3.683887 3.678824 4.225780 1.090489 0.000000 11 H 3.004725 2.443821 3.678010 1.090349 1.788437 12 H 2.462309 3.060153 3.686082 1.090534 1.783047 13 C 3.453510 2.714678 2.735770 2.479961 2.674888 14 H 4.228832 3.696049 3.695601 2.659191 2.388909 15 H 3.697948 2.476018 3.114453 2.616683 2.922522 16 N 2.123105 2.125859 2.122659 1.503346 2.126090 17 O 3.895567 3.228374 2.569085 3.698935 3.946861 18 H 4.039261 3.070302 2.527307 4.184772 4.584113 11 12 13 14 15 11 H 0.000000 12 H 1.783572 0.000000 13 C 2.710888 3.434645 0.000000 14 H 3.042619 3.642349 1.093328 0.000000 15 H 2.381623 3.630831 1.095034 1.798901 0.000000 16 N 2.128046 2.124369 1.556976 2.126008 2.130391 17 O 3.979048 4.519105 1.374245 2.020162 2.085435 18 H 4.259279 4.993122 1.946837 2.781402 2.209489 16 17 18 16 N 0.000000 17 O 2.414176 0.000000 18 H 2.931943 0.966031 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): 4.5499618 2.6761365 2.6670137 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 284.7697073299 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= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001501 0.012457 -0.015318 Rot= 0.999997 -0.000084 -0.002124 -0.001552 Ang= -0.30 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394657924 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -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 6 0.000549998 0.000029354 0.000212858 2 1 -0.000145222 0.000088239 0.000058219 3 1 0.000001250 0.000242630 0.000155986 4 1 0.000030793 -0.000054813 0.000035182 5 6 -0.000140040 0.000227733 0.000282844 6 1 -0.000017001 0.000016734 -0.000119509 7 1 0.000004506 -0.000386926 -0.000348455 8 1 0.000255098 0.000231331 -0.000296535 9 6 -0.000122731 -0.000113146 0.000372099 10 1 -0.000191373 0.000047106 -0.000154378 11 1 -0.000232814 -0.000078899 -0.000235058 12 1 0.000104642 0.000155827 -0.000119543 13 6 0.001253135 -0.000887132 0.000104689 14 1 -0.000403307 -0.000973501 0.000237842 15 1 0.000435142 0.000625945 0.000107856 16 7 -0.000358600 0.001242390 -0.000346737 17 8 -0.001480751 -0.000069309 0.000859534 18 1 0.000457276 -0.000343563 -0.000806895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480751 RMS 0.000458305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234955 RMS 0.000334000 Search for a local minimum. Step number 46 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 39 42 41 44 45 46 DE= -1.02D-04 DEPred=-1.62D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 2.2172D-01 1.0578D+00 Trust test= 6.29D-01 RLast= 3.53D-01 DXMaxT set to 2.22D-01 ITU= 1 1 0 -1 -1 0 -1 1 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00187 0.00244 0.00334 0.00355 0.00610 Eigenvalues --- 0.04227 0.04536 0.04813 0.05038 0.05532 Eigenvalues --- 0.05785 0.05813 0.05837 0.05878 0.05978 Eigenvalues --- 0.06970 0.09896 0.13431 0.13535 0.13979 Eigenvalues --- 0.14293 0.15242 0.15898 0.15973 0.16003 Eigenvalues --- 0.16035 0.16168 0.16405 0.17324 0.17701 Eigenvalues --- 0.23351 0.25119 0.29516 0.30702 0.32345 Eigenvalues --- 0.33693 0.34282 0.34645 0.34650 0.34733 Eigenvalues --- 0.34746 0.34796 0.34954 0.35086 0.35370 Eigenvalues --- 0.35981 0.52577 0.72965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 RFO step: Lambda=-2.10461785D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64188 0.24626 0.11186 Iteration 1 RMS(Cart)= 0.01408172 RMS(Int)= 0.00035070 Iteration 2 RMS(Cart)= 0.00035629 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 -0.00013 -0.00038 -0.00010 -0.00048 2.05754 R2 2.06013 0.00022 0.00017 0.00050 0.00067 2.06080 R3 2.05988 0.00005 -0.00003 0.00000 -0.00003 2.05984 R4 2.84917 0.00065 0.00209 0.00109 0.00319 2.85235 R5 2.06030 -0.00010 -0.00021 -0.00017 -0.00037 2.05993 R6 2.06088 0.00047 0.00043 0.00072 0.00115 2.06203 R7 2.05726 0.00027 0.00000 0.00057 0.00058 2.05784 R8 2.84187 -0.00001 0.00098 0.00016 0.00114 2.84301 R9 2.06073 0.00012 0.00006 0.00021 0.00028 2.06100 R10 2.06046 0.00030 0.00035 0.00042 0.00078 2.06124 R11 2.06081 -0.00021 -0.00024 -0.00029 -0.00053 2.06028 R12 2.84091 0.00044 0.00028 0.00135 0.00163 2.84254 R13 2.06609 -0.00065 0.00060 -0.00104 -0.00044 2.06565 R14 2.06931 -0.00054 -0.00013 -0.00112 -0.00125 2.06806 R15 2.94226 -0.00123 -0.00558 -0.00145 -0.00703 2.93523 R16 2.59695 -0.00107 0.00470 -0.00270 0.00200 2.59895 R17 1.82553 0.00094 0.00048 0.00087 0.00135 1.82689 A1 1.92130 -0.00017 -0.00018 -0.00051 -0.00070 1.92060 A2 1.93250 -0.00004 0.00057 -0.00024 0.00033 1.93284 A3 1.89266 0.00009 0.00042 -0.00003 0.00039 1.89304 A4 1.92005 -0.00007 0.00026 0.00003 0.00029 1.92035 A5 1.89773 0.00026 -0.00005 0.00092 0.00087 1.89860 A6 1.89890 -0.00006 -0.00104 -0.00014 -0.00118 1.89772 A7 1.91489 -0.00014 0.00001 -0.00038 -0.00037 1.91452 A8 1.91459 0.00020 0.00208 0.00057 0.00266 1.91725 A9 1.89910 0.00006 -0.00035 0.00149 0.00114 1.90024 A10 1.93216 -0.00011 -0.00057 -0.00103 -0.00159 1.93057 A11 1.90256 0.00034 0.00012 0.00100 0.00112 1.90368 A12 1.90012 -0.00033 -0.00132 -0.00163 -0.00294 1.89718 A13 1.92306 -0.00022 -0.00053 -0.00080 -0.00133 1.92173 A14 1.91421 -0.00003 0.00015 0.00017 0.00031 1.91452 A15 1.90356 0.00020 0.00048 0.00048 0.00096 1.90452 A16 1.91523 -0.00002 0.00008 0.00025 0.00033 1.91556 A17 1.90640 0.00020 0.00022 0.00041 0.00063 1.90703 A18 1.90116 -0.00013 -0.00038 -0.00051 -0.00090 1.90026 A19 1.92994 -0.00011 -0.00264 -0.00159 -0.00424 1.92570 A20 1.83844 -0.00100 0.00021 -0.00451 -0.00431 1.83413 A21 1.90904 0.00064 0.00667 0.00119 0.00785 1.91689 A22 1.84255 0.00087 0.00238 0.00300 0.00542 1.84797 A23 2.00326 -0.00032 -0.00137 -0.00027 -0.00160 2.00166 A24 1.93280 -0.00016 -0.00551 0.00183 -0.00365 1.92914 A25 1.91392 0.00007 -0.00030 -0.00014 -0.00044 1.91347 A26 1.92156 -0.00002 -0.00054 0.00109 0.00056 1.92211 A27 1.89800 0.00002 0.00088 -0.00092 -0.00004 1.89795 A28 1.92094 0.00011 0.00023 0.00085 0.00108 1.92202 A29 1.91984 -0.00039 -0.00077 -0.00259 -0.00336 1.91648 A30 1.88931 0.00021 0.00051 0.00170 0.00221 1.89152 A31 1.94414 0.00015 -0.00086 0.00076 -0.00010 1.94404 D1 1.11462 -0.00018 -0.00758 0.00080 -0.00679 1.10783 D2 -3.05255 -0.00002 -0.00783 0.00246 -0.00538 -3.05793 D3 -0.98528 0.00024 -0.00700 0.00461 -0.00239 -0.98768 D4 -3.07961 -0.00019 -0.00759 0.00069 -0.00690 -3.08651 D5 -0.96360 -0.00002 -0.00784 0.00235 -0.00549 -0.96909 D6 1.10367 0.00023 -0.00701 0.00450 -0.00251 1.10116 D7 -0.98852 -0.00016 -0.00791 0.00119 -0.00673 -0.99525 D8 1.12749 0.00001 -0.00816 0.00285 -0.00532 1.12218 D9 -3.08843 0.00026 -0.00733 0.00500 -0.00233 -3.09076 D10 1.07901 0.00004 -0.01185 -0.00597 -0.01782 1.06119 D11 -1.03737 -0.00005 -0.01114 -0.00778 -0.01892 -1.05629 D12 -3.11760 -0.00013 -0.01143 -0.00879 -0.02022 -3.13782 D13 -3.11638 0.00010 -0.01198 -0.00496 -0.01694 -3.13331 D14 1.05043 0.00001 -0.01126 -0.00677 -0.01803 1.03240 D15 -1.02981 -0.00008 -0.01156 -0.00777 -0.01933 -1.04914 D16 -1.00700 -0.00003 -0.01339 -0.00659 -0.01998 -1.02697 D17 -3.12338 -0.00012 -0.01267 -0.00840 -0.02107 3.13873 D18 1.07957 -0.00021 -0.01297 -0.00941 -0.02237 1.05720 D19 1.05550 0.00004 -0.00276 0.00886 0.00609 1.06159 D20 -3.11588 0.00018 -0.00334 0.00994 0.00660 -3.10928 D21 -1.01710 -0.00009 -0.00382 0.00832 0.00450 -1.01260 D22 -3.12500 0.00001 -0.00299 0.00843 0.00544 -3.11955 D23 -1.01319 0.00016 -0.00356 0.00951 0.00595 -1.00724 D24 1.08559 -0.00012 -0.00405 0.00790 0.00385 1.08944 D25 -1.03329 0.00003 -0.00300 0.00868 0.00568 -1.02761 D26 1.07852 0.00018 -0.00357 0.00975 0.00619 1.08470 D27 -3.10589 -0.00010 -0.00405 0.00814 0.00409 -3.10180 D28 -1.01798 -0.00024 -0.01328 -0.00656 -0.01983 -1.03781 D29 -3.11422 -0.00010 -0.01299 -0.00426 -0.01724 -3.13146 D30 1.06950 -0.00014 -0.01312 -0.00479 -0.01791 1.05159 D31 -3.06086 -0.00005 -0.01142 -0.00407 -0.01550 -3.07636 D32 1.12609 0.00009 -0.01113 -0.00177 -0.01292 1.11318 D33 -0.97338 0.00005 -0.01126 -0.00231 -0.01358 -0.98696 D34 1.04411 -0.00014 -0.00807 -0.00681 -0.01487 1.02924 D35 -1.05213 0.00000 -0.00778 -0.00451 -0.01228 -1.06441 D36 3.13159 -0.00003 -0.00792 -0.00504 -0.01295 3.11864 D37 -2.51034 -0.00018 0.07480 -0.00812 0.06669 -2.44365 D38 -0.32971 -0.00005 0.07565 -0.00948 0.06618 -0.26353 D39 1.75425 0.00074 0.07383 -0.00440 0.06940 1.82366 Item Value Threshold Converged? Maximum Force 0.001235 0.000002 NO RMS Force 0.000334 0.000001 NO Maximum Displacement 0.077076 0.000006 NO RMS Displacement 0.014183 0.000004 NO Predicted change in Energy=-4.600706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318850 1.003629 1.265065 2 1 0 0.756552 1.168584 1.222680 3 1 0 -0.841260 1.958783 1.328497 4 1 0 -0.580107 0.377848 2.118465 5 6 0 -0.094029 -1.054829 -0.069069 6 1 0 -0.414523 -1.643926 0.790286 7 1 0 -0.401231 -1.551715 -0.990703 8 1 0 0.986858 -0.924542 -0.045683 9 6 0 -2.241801 0.157234 -0.034737 10 1 0 -2.695642 1.148807 -0.017503 11 1 0 -2.532164 -0.372319 -0.943043 12 1 0 -2.562315 -0.408793 0.840211 13 6 0 -0.306488 1.156604 -1.219716 14 1 0 -0.810311 2.117679 -1.087982 15 1 0 -0.695579 0.641207 -2.103244 16 7 0 -0.744764 0.299874 -0.000484 17 8 0 1.056537 1.339933 -1.215436 18 1 0 1.489148 0.783489 -1.877113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088805 0.000000 3 H 1.090530 1.785669 0.000000 4 H 1.090022 1.792862 1.786507 0.000000 5 C 2.463272 2.708444 3.404909 2.659726 0.000000 6 H 2.691490 3.077109 3.667600 2.424675 1.090066 7 H 3.409554 3.693176 4.230355 3.663623 1.091182 8 H 2.672224 2.458244 3.680211 2.972396 1.088962 9 C 2.470549 3.405004 2.658102 2.728768 2.466415 10 H 2.704662 3.668254 2.430331 3.103582 3.409848 11 H 3.415806 4.228521 3.667844 3.707574 2.678461 12 H 2.684878 3.694493 2.967469 2.486340 2.708614 13 C 2.489517 2.663738 2.724493 3.438718 2.501912 14 H 2.649429 2.948728 2.421895 3.655312 3.408233 15 H 3.408633 3.667231 3.678868 4.231491 2.715929 16 N 1.509400 2.122437 2.127788 2.126767 1.504454 17 O 2.856165 2.462471 3.233606 3.836549 2.893587 18 H 3.631887 3.208382 4.133770 4.517854 3.025704 6 7 8 9 10 6 H 0.000000 7 H 1.783424 0.000000 8 H 1.783319 1.792540 0.000000 9 C 2.695141 2.687391 3.405084 0.000000 10 H 3.695319 3.674813 4.226154 1.090635 0.000000 11 H 3.017584 2.436005 3.673380 1.090759 1.788063 12 H 2.478115 3.054308 3.694244 1.090252 1.783134 13 C 3.448877 2.719635 2.717033 2.479587 2.674590 14 H 4.223057 3.693407 3.683926 2.646098 2.374682 15 H 3.697748 2.476549 3.084757 2.627499 2.933977 16 N 2.124320 2.127658 2.121262 1.504208 2.127651 17 O 3.884630 3.246108 2.549710 3.697548 3.943402 18 H 4.078153 3.132480 2.554173 4.207913 4.593917 11 12 13 14 15 11 H 0.000000 12 H 1.783882 0.000000 13 C 2.714366 3.432568 0.000000 14 H 3.030820 3.629120 1.093094 0.000000 15 H 2.397153 3.640210 1.094371 1.795519 0.000000 16 N 2.129568 2.124258 1.553254 2.119283 2.130851 17 O 3.985571 4.514401 1.375306 2.026390 2.084786 18 H 4.287112 5.021926 1.948255 2.773139 2.201003 16 17 18 16 N 0.000000 17 O 2.408841 0.000000 18 H 2.957361 0.966746 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): 4.5508904 2.6779642 2.6715445 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 284.8126774412 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= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001700 -0.003916 0.006691 Rot= 0.999999 -0.000468 0.001037 0.000565 Ang= -0.15 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394704029 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -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 6 0.000088608 -0.000047885 -0.000109848 2 1 -0.000048892 0.000008197 -0.000006607 3 1 -0.000017624 -0.000007722 -0.000000383 4 1 0.000010515 -0.000043383 -0.000001707 5 6 0.000002805 0.000037147 0.000139506 6 1 -0.000023269 0.000010636 0.000011343 7 1 0.000016134 0.000014310 -0.000044003 8 1 -0.000001757 0.000069236 -0.000090596 9 6 0.000141427 -0.000024890 0.000063925 10 1 -0.000017166 0.000028598 -0.000007180 11 1 -0.000004803 0.000015944 -0.000023923 12 1 0.000049836 0.000026046 -0.000024977 13 6 0.000833524 -0.000054897 0.000029387 14 1 -0.000030888 -0.000241308 0.000133072 15 1 0.000210010 0.000175466 0.000034337 16 7 -0.000034805 0.000348281 -0.000174159 17 8 -0.001196867 -0.000227773 0.000015223 18 1 0.000023212 -0.000086002 0.000056588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196867 RMS 0.000219208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203890 RMS 0.000160123 Search for a local minimum. Step number 47 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 39 42 41 44 45 46 47 DE= -4.61D-05 DEPred=-4.60D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 3.7288D-01 4.2402D-01 Trust test= 1.00D+00 RLast= 1.41D-01 DXMaxT set to 3.73D-01 ITU= 1 1 1 0 -1 -1 0 -1 1 0 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 1 1 1 1 0 Eigenvalues --- 0.00191 0.00252 0.00329 0.00375 0.00590 Eigenvalues --- 0.04217 0.04548 0.05014 0.05085 0.05499 Eigenvalues --- 0.05772 0.05813 0.05826 0.05860 0.05972 Eigenvalues --- 0.06981 0.09950 0.13157 0.13502 0.13966 Eigenvalues --- 0.14289 0.15014 0.15866 0.15963 0.16001 Eigenvalues --- 0.16029 0.16127 0.16388 0.16895 0.17499 Eigenvalues --- 0.22784 0.25607 0.29402 0.30562 0.32397 Eigenvalues --- 0.33496 0.34296 0.34489 0.34646 0.34652 Eigenvalues --- 0.34734 0.34747 0.34817 0.35120 0.35209 Eigenvalues --- 0.35929 0.51099 0.65611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 RFO step: Lambda=-3.41223087D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32731 -0.13132 -0.15176 -0.04423 Iteration 1 RMS(Cart)= 0.00358416 RMS(Int)= 0.00002548 Iteration 2 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 -0.00005 0.00003 -0.00021 -0.00018 2.05736 R2 2.06080 0.00000 0.00014 -0.00004 0.00010 2.06090 R3 2.05984 0.00002 0.00001 0.00011 0.00012 2.05996 R4 2.85235 -0.00013 -0.00005 -0.00027 -0.00031 2.85204 R5 2.05993 0.00001 -0.00001 0.00007 0.00006 2.05998 R6 2.06203 0.00003 0.00016 0.00004 0.00020 2.06223 R7 2.05784 0.00000 0.00020 -0.00013 0.00006 2.05790 R8 2.84301 -0.00012 -0.00015 -0.00023 -0.00037 2.84263 R9 2.06100 0.00003 0.00006 0.00010 0.00017 2.06117 R10 2.06124 0.00001 0.00007 0.00005 0.00012 2.06135 R11 2.06028 -0.00005 -0.00006 -0.00011 -0.00017 2.06011 R12 2.84254 -0.00017 0.00043 -0.00142 -0.00100 2.84155 R13 2.06565 -0.00018 -0.00049 -0.00008 -0.00057 2.06508 R14 2.06806 -0.00019 -0.00037 -0.00013 -0.00050 2.06756 R15 2.93523 -0.00050 0.00054 -0.00104 -0.00050 2.93473 R16 2.59895 -0.00120 -0.00203 -0.00071 -0.00274 2.59621 R17 1.82689 0.00002 0.00021 0.00016 0.00038 1.82726 A1 1.92060 0.00001 -0.00015 0.00019 0.00004 1.92064 A2 1.93284 0.00001 -0.00020 0.00000 -0.00019 1.93265 A3 1.89304 0.00001 -0.00008 0.00028 0.00020 1.89324 A4 1.92035 0.00002 -0.00003 0.00010 0.00007 1.92042 A5 1.89860 -0.00001 0.00033 -0.00027 0.00006 1.89866 A6 1.89772 -0.00004 0.00014 -0.00031 -0.00017 1.89755 A7 1.91452 0.00003 -0.00011 0.00025 0.00015 1.91467 A8 1.91725 0.00007 -0.00019 0.00037 0.00017 1.91742 A9 1.90024 0.00000 0.00063 -0.00013 0.00049 1.90074 A10 1.93057 0.00000 -0.00026 -0.00010 -0.00036 1.93021 A11 1.90368 -0.00001 0.00030 -0.00028 0.00002 1.90370 A12 1.89718 -0.00009 -0.00034 -0.00012 -0.00046 1.89672 A13 1.92173 -0.00001 -0.00017 0.00005 -0.00012 1.92161 A14 1.91452 0.00002 0.00004 0.00011 0.00014 1.91467 A15 1.90452 0.00001 0.00007 -0.00007 0.00000 1.90452 A16 1.91556 0.00003 0.00008 0.00028 0.00036 1.91591 A17 1.90703 0.00001 0.00009 -0.00006 0.00003 1.90706 A18 1.90026 -0.00005 -0.00011 -0.00031 -0.00041 1.89985 A19 1.92570 -0.00001 0.00001 -0.00039 -0.00037 1.92532 A20 1.83413 -0.00015 -0.00101 -0.00051 -0.00151 1.83262 A21 1.91689 0.00022 -0.00080 0.00112 0.00032 1.91720 A22 1.84797 0.00031 0.00006 0.00137 0.00142 1.84939 A23 2.00166 -0.00005 0.00006 -0.00057 -0.00053 2.00113 A24 1.92914 -0.00034 0.00168 -0.00105 0.00062 1.92977 A25 1.91347 -0.00002 0.00001 -0.00071 -0.00070 1.91278 A26 1.92211 -0.00001 0.00046 -0.00051 -0.00005 1.92206 A27 1.89795 0.00001 -0.00048 0.00061 0.00013 1.89808 A28 1.92202 0.00004 0.00025 0.00003 0.00027 1.92230 A29 1.91648 -0.00006 -0.00076 0.00054 -0.00022 1.91626 A30 1.89152 0.00004 0.00051 0.00007 0.00058 1.89209 A31 1.94404 0.00001 0.00044 0.00066 0.00110 1.94514 D1 1.10783 -0.00003 0.00170 0.00294 0.00463 1.11247 D2 -3.05793 0.00000 0.00231 0.00218 0.00449 -3.05344 D3 -0.98768 0.00005 0.00290 0.00233 0.00523 -0.98244 D4 -3.08651 -0.00002 0.00166 0.00317 0.00483 -3.08168 D5 -0.96909 0.00001 0.00227 0.00241 0.00468 -0.96440 D6 1.10116 0.00006 0.00287 0.00256 0.00543 1.10659 D7 -0.99525 -0.00002 0.00190 0.00295 0.00485 -0.99040 D8 1.12218 0.00001 0.00251 0.00219 0.00470 1.12688 D9 -3.09076 0.00006 0.00311 0.00234 0.00545 -3.08531 D10 1.06119 0.00001 0.00011 -0.00121 -0.00109 1.06010 D11 -1.05629 0.00001 -0.00062 -0.00012 -0.00075 -1.05704 D12 -3.13782 -0.00003 -0.00093 -0.00056 -0.00149 -3.13931 D13 -3.13331 0.00003 0.00053 -0.00114 -0.00061 -3.13392 D14 1.03240 0.00003 -0.00021 -0.00006 -0.00027 1.03213 D15 -1.04914 -0.00001 -0.00051 -0.00050 -0.00101 -1.05015 D16 -1.02697 -0.00003 0.00018 -0.00150 -0.00132 -1.02829 D17 3.13873 -0.00003 -0.00056 -0.00042 -0.00098 3.13776 D18 1.05720 -0.00007 -0.00086 -0.00086 -0.00172 1.05548 D19 1.06159 0.00001 0.00353 -0.00559 -0.00206 1.05953 D20 -3.10928 0.00000 0.00400 -0.00679 -0.00279 -3.11207 D21 -1.01260 -0.00002 0.00354 -0.00607 -0.00254 -1.01513 D22 -3.11955 0.00001 0.00342 -0.00561 -0.00219 -3.12174 D23 -1.00724 0.00000 0.00390 -0.00681 -0.00292 -1.01016 D24 1.08944 -0.00003 0.00343 -0.00609 -0.00267 1.08678 D25 -1.02761 0.00001 0.00351 -0.00549 -0.00199 -1.02960 D26 1.08470 0.00001 0.00398 -0.00669 -0.00272 1.08199 D27 -3.10180 -0.00002 0.00351 -0.00597 -0.00246 -3.10426 D28 -1.03781 -0.00001 0.00005 -0.00127 -0.00123 -1.03903 D29 -3.13146 0.00004 0.00078 -0.00110 -0.00032 -3.13178 D30 1.05159 0.00000 0.00062 -0.00150 -0.00088 1.05071 D31 -3.07636 -0.00008 0.00045 -0.00120 -0.00075 -3.07711 D32 1.11318 -0.00002 0.00118 -0.00103 0.00015 1.11333 D33 -0.98696 -0.00006 0.00102 -0.00143 -0.00040 -0.98737 D34 1.02924 -0.00001 -0.00064 -0.00076 -0.00140 1.02784 D35 -1.06441 0.00005 0.00010 -0.00059 -0.00050 -1.06491 D36 3.11864 0.00001 -0.00006 -0.00099 -0.00106 3.11758 D37 -2.44365 -0.00019 -0.01798 0.00021 -0.01778 -2.46143 D38 -0.26353 -0.00005 -0.01858 0.00016 -0.01842 -0.28195 D39 1.82366 0.00006 -0.01726 0.00077 -0.01648 1.80718 Item Value Threshold Converged? Maximum Force 0.001204 0.000002 NO RMS Force 0.000160 0.000001 NO Maximum Displacement 0.018436 0.000006 NO RMS Displacement 0.003586 0.000004 NO Predicted change in Energy=-3.532249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318713 1.003839 1.264058 2 1 0 0.755832 1.173075 1.219334 3 1 0 -0.844770 1.956847 1.330484 4 1 0 -0.575227 0.375484 2.117087 5 6 0 -0.094119 -1.053880 -0.069588 6 1 0 -0.413132 -1.642845 0.790447 7 1 0 -0.401833 -1.551458 -0.990802 8 1 0 0.986725 -0.922684 -0.047749 9 6 0 -2.241687 0.157802 -0.034775 10 1 0 -2.695652 1.149366 -0.014897 11 1 0 -2.532738 -0.369582 -0.944197 12 1 0 -2.561036 -0.410212 0.839200 13 6 0 -0.306772 1.156757 -1.220494 14 1 0 -0.811611 2.116854 -1.088007 15 1 0 -0.694962 0.642337 -2.104658 16 7 0 -0.745163 0.300472 -0.001328 17 8 0 1.054651 1.341117 -1.216268 18 1 0 1.490238 0.774259 -1.867357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088709 0.000000 3 H 1.090584 1.785660 0.000000 4 H 1.090086 1.792716 1.786646 0.000000 5 C 2.462369 2.709809 3.404138 2.656331 0.000000 6 H 2.690383 3.078933 3.665479 2.420723 1.090097 7 H 3.408936 3.694316 4.229984 3.660894 1.091287 8 H 2.671422 2.459881 3.680434 2.968408 1.088996 9 C 2.469934 3.404216 2.655536 2.730382 2.466057 10 H 2.703099 3.665601 2.426486 3.104907 3.409583 11 H 3.415345 4.227925 3.665471 3.709236 2.679565 12 H 2.684783 3.694986 2.964776 2.488725 2.706637 13 C 2.489283 2.661232 2.727100 3.438299 2.501344 14 H 2.648389 2.944727 2.424005 3.655252 3.406688 15 H 3.408885 3.665435 3.681111 4.231864 2.716556 16 N 1.509233 2.122366 2.127726 2.126543 1.504257 17 O 2.855154 2.459611 3.236181 3.834084 2.893191 18 H 3.623641 3.197823 4.132429 4.505659 3.014009 6 7 8 9 10 6 H 0.000000 7 H 1.783628 0.000000 8 H 1.783481 1.792429 0.000000 9 C 2.695726 2.687121 3.404447 0.000000 10 H 3.695256 3.675384 4.225443 1.090723 0.000000 11 H 3.020417 2.437162 3.673712 1.090822 1.788112 12 H 2.476945 3.051804 3.692684 1.090164 1.783224 13 C 3.448619 2.719600 2.715243 2.479463 2.675867 14 H 4.221696 3.692408 3.681703 2.644295 2.374280 15 H 3.699070 2.477768 3.083543 2.628982 2.937165 16 N 2.124532 2.127577 2.120779 1.503681 2.127254 17 O 3.883983 3.246409 2.548498 3.696214 3.942693 18 H 4.065604 3.123658 2.538526 4.203051 4.592819 11 12 13 14 15 11 H 0.000000 12 H 1.784084 0.000000 13 C 2.713112 3.432119 0.000000 14 H 3.027428 3.627765 1.092795 0.000000 15 H 2.397513 3.640933 1.094105 1.794823 0.000000 16 N 2.129178 2.123430 1.552990 2.117671 2.131523 17 O 3.983700 4.512792 1.373855 2.025130 2.082949 18 H 4.283098 5.014105 1.947815 2.776411 2.202003 16 17 18 16 N 0.000000 17 O 2.407977 0.000000 18 H 2.950180 0.966945 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): 4.5526778 2.6799828 2.6731805 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 284.8928901962 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= -0.000366 0.000935 -0.001011 Rot= 1.000000 0.000002 -0.000105 -0.000086 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707952 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000842 0.000028072 0.000012982 2 1 0.000013686 0.000001188 -0.000016942 3 1 0.000020130 -0.000027864 -0.000001019 4 1 -0.000011034 0.000018213 -0.000020723 5 6 0.000016345 -0.000056113 -0.000029633 6 1 -0.000001810 0.000027777 -0.000019214 7 1 0.000011735 0.000019792 0.000015838 8 1 -0.000005269 -0.000003946 -0.000008480 9 6 -0.000028125 -0.000012716 -0.000015270 10 1 -0.000009386 -0.000031863 -0.000011969 11 1 -0.000016711 0.000006394 0.000027234 12 1 -0.000045088 -0.000000066 -0.000000685 13 6 0.000226989 -0.000053704 0.000011453 14 1 0.000034479 0.000021774 0.000026613 15 1 -0.000001404 -0.000041667 -0.000016714 16 7 0.000038334 0.000086210 0.000018233 17 8 -0.000133335 -0.000100946 -0.000043420 18 1 -0.000108693 0.000119465 0.000071716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226989 RMS 0.000051748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236454 RMS 0.000038704 Search for a local minimum. Step number 48 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 39 42 41 44 45 46 47 48 DE= -3.92D-06 DEPred=-3.53D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 6.2711D-01 1.0557D-01 Trust test= 1.11D+00 RLast= 3.52D-02 DXMaxT set to 3.73D-01 ITU= 1 1 1 1 0 -1 -1 0 -1 1 0 0 1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00189 0.00258 0.00330 0.00393 0.00585 Eigenvalues --- 0.04291 0.04530 0.05003 0.05245 0.05479 Eigenvalues --- 0.05773 0.05816 0.05820 0.05863 0.05981 Eigenvalues --- 0.07028 0.09924 0.13228 0.13540 0.14097 Eigenvalues --- 0.14300 0.15149 0.15865 0.15988 0.16004 Eigenvalues --- 0.16028 0.16156 0.16444 0.16903 0.17510 Eigenvalues --- 0.22677 0.26119 0.29465 0.30721 0.32786 Eigenvalues --- 0.33599 0.34309 0.34633 0.34651 0.34688 Eigenvalues --- 0.34740 0.34778 0.34816 0.35141 0.35273 Eigenvalues --- 0.35930 0.49158 0.54982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.43817296D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80989 0.30589 -0.07261 -0.03515 -0.00802 Iteration 1 RMS(Cart)= 0.00092297 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05736 0.00001 0.00002 0.00000 0.00002 2.05739 R2 2.06090 -0.00003 0.00004 -0.00011 -0.00007 2.06083 R3 2.05996 -0.00002 -0.00002 -0.00004 -0.00006 2.05990 R4 2.85204 -0.00001 0.00019 -0.00021 -0.00002 2.85202 R5 2.05998 -0.00003 -0.00003 -0.00005 -0.00008 2.05990 R6 2.06223 -0.00003 0.00005 -0.00010 -0.00005 2.06218 R7 2.05790 -0.00001 0.00006 -0.00006 0.00000 2.05790 R8 2.84263 0.00002 0.00009 -0.00001 0.00008 2.84271 R9 2.06117 -0.00003 0.00000 -0.00005 -0.00005 2.06112 R10 2.06135 -0.00002 0.00003 -0.00008 -0.00005 2.06131 R11 2.06011 0.00001 -0.00001 0.00003 0.00003 2.06014 R12 2.84155 0.00010 0.00036 -0.00003 0.00033 2.84188 R13 2.06508 0.00001 -0.00002 0.00005 0.00003 2.06511 R14 2.06756 0.00003 -0.00004 0.00008 0.00003 2.06759 R15 2.93473 -0.00006 -0.00011 -0.00018 -0.00029 2.93443 R16 2.59621 -0.00024 0.00015 -0.00049 -0.00034 2.59587 R17 1.82726 -0.00017 0.00004 -0.00035 -0.00031 1.82695 A1 1.92064 0.00000 -0.00007 0.00009 0.00002 1.92066 A2 1.93265 0.00002 0.00001 0.00013 0.00014 1.93279 A3 1.89324 -0.00002 -0.00004 -0.00010 -0.00013 1.89311 A4 1.92042 0.00000 -0.00001 -0.00003 -0.00004 1.92038 A5 1.89866 0.00001 0.00010 -0.00012 -0.00001 1.89865 A6 1.89755 0.00000 0.00001 0.00002 0.00003 1.89757 A7 1.91467 0.00001 -0.00007 0.00015 0.00008 1.91475 A8 1.91742 0.00001 0.00005 0.00021 0.00026 1.91768 A9 1.90074 -0.00002 0.00010 -0.00019 -0.00009 1.90065 A10 1.93021 0.00000 -0.00006 -0.00001 -0.00007 1.93014 A11 1.90370 -0.00001 0.00011 -0.00022 -0.00011 1.90359 A12 1.89672 0.00001 -0.00013 0.00005 -0.00008 1.89664 A13 1.92161 -0.00002 -0.00007 -0.00008 -0.00016 1.92146 A14 1.91467 -0.00003 0.00000 -0.00010 -0.00010 1.91457 A15 1.90452 0.00002 0.00006 -0.00001 0.00005 1.90457 A16 1.91591 -0.00004 -0.00004 -0.00008 -0.00012 1.91579 A17 1.90706 0.00002 0.00004 -0.00001 0.00003 1.90710 A18 1.89985 0.00006 0.00001 0.00029 0.00030 1.90015 A19 1.92532 0.00003 -0.00012 0.00040 0.00029 1.92561 A20 1.83262 -0.00002 -0.00007 -0.00011 -0.00018 1.83244 A21 1.91720 -0.00004 0.00013 -0.00008 0.00005 1.91726 A22 1.84939 -0.00001 -0.00006 -0.00001 -0.00008 1.84932 A23 2.00113 0.00000 0.00003 -0.00004 -0.00002 2.00111 A24 1.92977 0.00004 0.00008 -0.00017 -0.00009 1.92967 A25 1.91278 0.00002 0.00012 0.00004 0.00016 1.91293 A26 1.92206 0.00002 0.00013 0.00009 0.00023 1.92229 A27 1.89808 -0.00003 -0.00013 -0.00008 -0.00021 1.89788 A28 1.92230 -0.00002 0.00005 -0.00006 -0.00001 1.92229 A29 1.91626 -0.00001 -0.00028 -0.00002 -0.00030 1.91596 A30 1.89209 0.00001 0.00010 0.00002 0.00012 1.89222 A31 1.94514 -0.00006 -0.00011 -0.00009 -0.00021 1.94493 D1 1.11247 -0.00001 -0.00083 0.00000 -0.00082 1.11164 D2 -3.05344 0.00000 -0.00060 0.00002 -0.00059 -3.05403 D3 -0.98244 0.00001 -0.00047 0.00005 -0.00043 -0.98287 D4 -3.08168 -0.00001 -0.00088 -0.00001 -0.00089 -3.08257 D5 -0.96440 -0.00001 -0.00065 0.00000 -0.00065 -0.96505 D6 1.10659 0.00001 -0.00052 0.00003 -0.00049 1.10610 D7 -0.99040 -0.00001 -0.00082 -0.00011 -0.00093 -0.99133 D8 1.12688 -0.00001 -0.00060 -0.00010 -0.00069 1.12618 D9 -3.08531 0.00000 -0.00047 -0.00006 -0.00053 -3.08585 D10 1.06010 0.00002 -0.00060 0.00072 0.00012 1.06022 D11 -1.05704 0.00000 -0.00087 0.00062 -0.00025 -1.05729 D12 -3.13931 -0.00001 -0.00086 0.00065 -0.00022 -3.13953 D13 -3.13392 0.00002 -0.00056 0.00066 0.00011 -3.13381 D14 1.03213 0.00000 -0.00083 0.00056 -0.00027 1.03186 D15 -1.05015 -0.00001 -0.00082 0.00058 -0.00023 -1.05038 D16 -1.02829 0.00001 -0.00064 0.00055 -0.00009 -1.02839 D17 3.13776 -0.00001 -0.00092 0.00045 -0.00047 3.13729 D18 1.05548 -0.00001 -0.00090 0.00047 -0.00043 1.05505 D19 1.05953 0.00000 0.00144 0.00018 0.00162 1.06115 D20 -3.11207 0.00002 0.00170 0.00025 0.00195 -3.11011 D21 -1.01513 0.00001 0.00145 0.00021 0.00166 -1.01347 D22 -3.12174 -0.00001 0.00141 0.00007 0.00148 -3.12027 D23 -1.01016 0.00001 0.00167 0.00014 0.00181 -1.00835 D24 1.08678 0.00000 0.00143 0.00009 0.00152 1.08830 D25 -1.02960 -0.00001 0.00140 0.00014 0.00153 -1.02807 D26 1.08199 0.00001 0.00166 0.00021 0.00187 1.08386 D27 -3.10426 0.00000 0.00142 0.00016 0.00158 -3.10269 D28 -1.03903 0.00001 -0.00070 0.00054 -0.00015 -1.03919 D29 -3.13178 0.00001 -0.00059 0.00055 -0.00004 -3.13182 D30 1.05071 0.00003 -0.00055 0.00062 0.00007 1.05078 D31 -3.07711 -0.00001 -0.00051 0.00014 -0.00037 -3.07748 D32 1.11333 -0.00001 -0.00040 0.00015 -0.00025 1.11308 D33 -0.98737 0.00001 -0.00036 0.00022 -0.00014 -0.98751 D34 1.02784 -0.00002 -0.00054 0.00030 -0.00024 1.02760 D35 -1.06491 -0.00002 -0.00043 0.00031 -0.00013 -1.06503 D36 3.11758 -0.00001 -0.00040 0.00038 -0.00002 3.11757 D37 -2.46143 0.00002 0.00244 0.00145 0.00389 -2.45754 D38 -0.28195 0.00002 0.00242 0.00189 0.00431 -0.27764 D39 1.80718 0.00004 0.00241 0.00172 0.00413 1.81130 Item Value Threshold Converged? Maximum Force 0.000236 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.004186 0.000006 NO RMS Displacement 0.000923 0.000004 NO Predicted change in Energy=-4.317872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318589 1.003771 1.264176 2 1 0 0.756086 1.172277 1.219507 3 1 0 -0.844019 1.957109 1.330209 4 1 0 -0.575748 0.375867 2.117303 5 6 0 -0.094147 -1.054020 -0.069683 6 1 0 -0.413100 -1.643026 0.790293 7 1 0 -0.402047 -1.551347 -0.990939 8 1 0 0.986691 -0.922732 -0.048173 9 6 0 -2.241896 0.157693 -0.034770 10 1 0 -2.695849 1.149266 -0.016685 11 1 0 -2.532747 -0.371053 -0.943433 12 1 0 -2.561841 -0.408898 0.839928 13 6 0 -0.306492 1.156516 -1.220068 14 1 0 -0.811314 2.116628 -1.087502 15 1 0 -0.694427 0.641973 -2.104296 16 7 0 -0.745199 0.300361 -0.001120 17 8 0 1.054771 1.340690 -1.215405 18 1 0 1.489896 0.776474 -1.868852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088722 0.000000 3 H 1.090546 1.785651 0.000000 4 H 1.090055 1.792788 1.786564 0.000000 5 C 2.462530 2.709484 3.404248 2.656957 0.000000 6 H 2.690545 3.078498 3.665812 2.421433 1.090054 7 H 3.408978 3.693977 4.229932 3.661351 1.091260 8 H 2.671597 2.459523 3.680342 2.969320 1.088996 9 C 2.470266 3.404480 2.656148 2.730396 2.466230 10 H 2.704282 3.666682 2.428170 3.105942 3.409711 11 H 3.415578 4.228072 3.666278 3.708886 2.678927 12 H 2.684734 3.694974 2.964671 2.488395 2.707967 13 C 2.488965 2.660986 2.726499 3.438016 2.500989 14 H 2.647946 2.944627 2.423188 3.654656 3.406360 15 H 3.408630 3.665088 3.680732 4.231642 2.715949 16 N 1.509224 2.122269 2.127679 2.126531 1.504299 17 O 2.854462 2.458937 3.235047 3.833591 2.892633 18 H 3.624658 3.198921 4.132196 4.507416 3.016108 6 7 8 9 10 6 H 0.000000 7 H 1.783624 0.000000 8 H 1.783610 1.792361 0.000000 9 C 2.695888 2.687028 3.404596 0.000000 10 H 3.695816 3.674780 4.225550 1.090696 0.000000 11 H 3.019375 2.436233 3.673185 1.090796 1.787969 12 H 2.478432 3.053190 3.693891 1.090177 1.783148 13 C 3.448239 2.719219 2.714578 2.479589 2.675296 14 H 4.221337 3.692000 3.681132 2.644283 2.373587 15 H 3.698515 2.477035 3.082548 2.629092 2.936181 16 N 2.124471 2.127513 2.120758 1.503858 2.127421 17 O 3.883302 3.246010 2.547576 3.696132 3.942173 18 H 4.067730 3.125529 2.540745 4.203928 4.592380 11 12 13 14 15 11 H 0.000000 12 H 1.783999 0.000000 13 C 2.714075 3.432302 0.000000 14 H 3.028638 3.627342 1.092810 0.000000 15 H 2.398593 3.641431 1.094124 1.795032 0.000000 16 N 2.129337 2.123817 1.552836 2.117409 2.131343 17 O 3.984259 4.512796 1.373674 2.025022 2.082793 18 H 4.284259 5.015891 1.947399 2.775263 2.201088 16 17 18 16 N 0.000000 17 O 2.407626 0.000000 18 H 2.951398 0.966781 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): 4.5528695 2.6801100 2.6735501 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 284.9014427407 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= -0.000035 -0.000310 0.000387 Rot= 1.000000 -0.000023 0.000043 0.000031 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394708358 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -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 6 -0.000003356 0.000000223 0.000001802 2 1 0.000001713 0.000002429 0.000000822 3 1 0.000003815 -0.000004613 -0.000000133 4 1 -0.000002658 0.000001102 -0.000005234 5 6 0.000004495 -0.000022515 -0.000003631 6 1 0.000004754 0.000002918 0.000000920 7 1 0.000004891 0.000005804 0.000007618 8 1 -0.000009541 -0.000010437 0.000004942 9 6 0.000023642 0.000006474 -0.000011067 10 1 -0.000001420 -0.000002552 0.000001799 11 1 -0.000000907 0.000002221 0.000005490 12 1 0.000001448 -0.000002646 0.000001946 13 6 0.000024405 -0.000005775 0.000000401 14 1 -0.000004870 0.000015893 -0.000004175 15 1 -0.000010593 -0.000003137 -0.000016657 16 7 0.000002958 0.000021483 0.000002759 17 8 -0.000034832 -0.000026790 0.000011214 18 1 -0.000003944 0.000019919 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034832 RMS 0.000010596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038474 RMS 0.000008289 Search for a local minimum. Step number 49 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 39 42 41 44 45 46 47 48 49 DE= -4.06D-07 DEPred=-4.32D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 9.08D-03 DXMaxT set to 3.73D-01 ITU= 0 1 1 1 1 0 -1 -1 0 -1 1 0 0 1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00190 0.00267 0.00332 0.00371 0.00588 Eigenvalues --- 0.04371 0.04657 0.05078 0.05279 0.05631 Eigenvalues --- 0.05771 0.05813 0.05818 0.05871 0.05991 Eigenvalues --- 0.06981 0.09933 0.13150 0.13556 0.14227 Eigenvalues --- 0.14514 0.15145 0.15834 0.15986 0.16005 Eigenvalues --- 0.16139 0.16291 0.16463 0.16985 0.17514 Eigenvalues --- 0.22939 0.27776 0.29352 0.30851 0.32786 Eigenvalues --- 0.33663 0.34315 0.34608 0.34650 0.34660 Eigenvalues --- 0.34733 0.34751 0.34831 0.35153 0.35234 Eigenvalues --- 0.35891 0.46135 0.53685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.45462831D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09450 -0.07348 -0.03610 -0.00060 0.01568 Iteration 1 RMS(Cart)= 0.00045961 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00000 -0.00001 0.00001 0.00000 2.05739 R2 2.06083 -0.00001 -0.00001 0.00000 -0.00001 2.06082 R3 2.05990 0.00000 0.00000 -0.00001 -0.00001 2.05990 R4 2.85202 0.00000 0.00002 -0.00002 0.00000 2.85202 R5 2.05990 0.00000 -0.00001 0.00000 -0.00001 2.05990 R6 2.06218 -0.00001 0.00000 -0.00003 -0.00003 2.06215 R7 2.05790 -0.00001 -0.00001 -0.00003 -0.00004 2.05787 R8 2.84271 0.00002 0.00002 0.00008 0.00010 2.84282 R9 2.06112 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.06131 -0.00001 0.00000 -0.00001 -0.00001 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84188 -0.00002 -0.00001 -0.00005 -0.00007 2.84181 R13 2.06511 0.00002 0.00003 0.00005 0.00008 2.06519 R14 2.06759 0.00002 0.00001 0.00004 0.00005 2.06765 R15 2.93443 0.00000 -0.00012 -0.00006 -0.00018 2.93426 R16 2.59587 -0.00004 0.00012 -0.00014 -0.00003 2.59584 R17 1.82695 -0.00001 -0.00003 0.00000 -0.00004 1.82692 A1 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A2 1.93279 0.00000 0.00003 -0.00002 0.00001 1.93280 A3 1.89311 0.00000 0.00000 0.00005 0.00005 1.89316 A4 1.92038 0.00000 0.00000 0.00000 0.00000 1.92037 A5 1.89865 0.00000 -0.00002 0.00004 0.00001 1.89866 A6 1.89757 -0.00001 -0.00002 -0.00006 -0.00007 1.89750 A7 1.91475 0.00000 0.00001 0.00003 0.00005 1.91480 A8 1.91768 -0.00001 0.00006 -0.00007 -0.00001 1.91767 A9 1.90065 0.00000 -0.00005 0.00000 -0.00005 1.90060 A10 1.93014 0.00000 0.00000 -0.00002 -0.00002 1.93011 A11 1.90359 0.00000 -0.00002 0.00002 0.00000 1.90358 A12 1.89664 0.00001 0.00000 0.00004 0.00004 1.89668 A13 1.92146 0.00000 -0.00001 0.00001 0.00000 1.92145 A14 1.91457 0.00000 -0.00001 0.00000 -0.00001 1.91456 A15 1.90457 0.00000 0.00001 0.00004 0.00004 1.90461 A16 1.91579 0.00000 -0.00001 -0.00001 -0.00002 1.91577 A17 1.90710 0.00000 0.00000 0.00003 0.00003 1.90713 A18 1.90015 0.00000 0.00002 -0.00006 -0.00004 1.90012 A19 1.92561 -0.00001 -0.00002 -0.00011 -0.00013 1.92549 A20 1.83244 0.00001 -0.00012 0.00016 0.00004 1.83248 A21 1.91726 0.00000 0.00011 0.00010 0.00021 1.91746 A22 1.84932 0.00001 0.00016 -0.00004 0.00013 1.84944 A23 2.00111 0.00001 0.00000 0.00005 0.00005 2.00115 A24 1.92967 -0.00002 -0.00014 -0.00016 -0.00030 1.92937 A25 1.91293 0.00000 0.00000 -0.00003 -0.00003 1.91290 A26 1.92229 0.00000 -0.00001 -0.00004 -0.00005 1.92224 A27 1.89788 0.00000 0.00002 0.00003 0.00005 1.89792 A28 1.92229 0.00000 -0.00001 -0.00004 -0.00005 1.92224 A29 1.91596 0.00001 0.00001 0.00011 0.00012 1.91608 A30 1.89222 -0.00001 -0.00001 -0.00003 -0.00003 1.89218 A31 1.94493 0.00001 -0.00003 0.00012 0.00009 1.94502 D1 1.11164 0.00001 -0.00014 -0.00023 -0.00037 1.11127 D2 -3.05403 0.00000 -0.00016 -0.00032 -0.00048 -3.05451 D3 -0.98287 -0.00001 -0.00016 -0.00036 -0.00052 -0.98339 D4 -3.08257 0.00001 -0.00014 -0.00019 -0.00033 -3.08290 D5 -0.96505 0.00000 -0.00016 -0.00029 -0.00044 -0.96550 D6 1.10610 -0.00001 -0.00016 -0.00033 -0.00049 1.10562 D7 -0.99133 0.00000 -0.00016 -0.00020 -0.00037 -0.99170 D8 1.12618 0.00000 -0.00018 -0.00030 -0.00048 1.12570 D9 -3.08585 -0.00001 -0.00018 -0.00034 -0.00052 -3.08637 D10 1.06022 0.00000 -0.00011 -0.00009 -0.00020 1.06002 D11 -1.05729 0.00000 -0.00009 0.00000 -0.00009 -1.05738 D12 -3.13953 0.00000 -0.00008 -0.00001 -0.00009 -3.13962 D13 -3.13381 0.00000 -0.00013 -0.00004 -0.00018 -3.13399 D14 1.03186 0.00000 -0.00012 0.00005 -0.00006 1.03180 D15 -1.05038 0.00000 -0.00011 0.00004 -0.00007 -1.05045 D16 -1.02839 0.00000 -0.00015 -0.00003 -0.00018 -1.02856 D17 3.13729 0.00000 -0.00013 0.00006 -0.00007 3.13722 D18 1.05505 0.00001 -0.00012 0.00005 -0.00007 1.05498 D19 1.06115 0.00000 -0.00011 -0.00015 -0.00026 1.06089 D20 -3.11011 -0.00001 -0.00012 -0.00024 -0.00037 -3.11048 D21 -1.01347 0.00000 -0.00012 -0.00015 -0.00027 -1.01374 D22 -3.12027 0.00000 -0.00012 -0.00010 -0.00022 -3.12049 D23 -1.00835 0.00000 -0.00014 -0.00019 -0.00033 -1.00867 D24 1.08830 0.00000 -0.00013 -0.00009 -0.00023 1.08807 D25 -1.02807 0.00000 -0.00012 -0.00014 -0.00025 -1.02832 D26 1.08386 -0.00001 -0.00013 -0.00023 -0.00036 1.08350 D27 -3.10269 0.00000 -0.00013 -0.00013 -0.00026 -3.10295 D28 -1.03919 0.00000 -0.00011 -0.00016 -0.00027 -1.03946 D29 -3.13182 0.00000 -0.00012 -0.00021 -0.00033 -3.13215 D30 1.05078 0.00000 -0.00011 -0.00020 -0.00032 1.05046 D31 -3.07748 0.00000 -0.00011 -0.00009 -0.00020 -3.07768 D32 1.11308 0.00000 -0.00012 -0.00014 -0.00026 1.11282 D33 -0.98751 0.00000 -0.00011 -0.00014 -0.00025 -0.98776 D34 1.02760 0.00000 -0.00013 -0.00003 -0.00015 1.02744 D35 -1.06503 -0.00001 -0.00014 -0.00008 -0.00021 -1.06525 D36 3.11757 0.00000 -0.00013 -0.00007 -0.00020 3.11736 D37 -2.45754 0.00001 0.00194 0.00069 0.00263 -2.45491 D38 -0.27764 0.00000 0.00200 0.00066 0.00266 -0.27498 D39 1.81130 0.00001 0.00211 0.00053 0.00263 1.81394 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002810 0.000006 NO RMS Displacement 0.000460 0.000004 NO Predicted change in Energy=-4.211543D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318567 1.003748 1.264161 2 1 0 0.756191 1.171800 1.219794 3 1 0 -0.843617 1.957305 1.329937 4 1 0 -0.576251 0.376040 2.117267 5 6 0 -0.094219 -1.054187 -0.069524 6 1 0 -0.413194 -1.642974 0.790589 7 1 0 -0.402218 -1.551617 -0.990672 8 1 0 0.986620 -0.923053 -0.048099 9 6 0 -2.241821 0.157735 -0.034775 10 1 0 -2.695769 1.149305 -0.016445 11 1 0 -2.532750 -0.370817 -0.943519 12 1 0 -2.561731 -0.409041 0.839817 13 6 0 -0.306480 1.156362 -1.220057 14 1 0 -0.811528 2.116435 -1.087718 15 1 0 -0.694194 0.641746 -2.104373 16 7 0 -0.745153 0.300320 -0.001137 17 8 0 1.054775 1.340481 -1.214951 18 1 0 1.489938 0.777961 -1.869806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088722 0.000000 3 H 1.090539 1.785647 0.000000 4 H 1.090049 1.792789 1.786554 0.000000 5 C 2.462548 2.709347 3.404288 2.657058 0.000000 6 H 2.690420 3.078089 3.665811 2.421379 1.090051 7 H 3.408982 3.693923 4.229964 3.661343 1.091244 8 H 2.671723 2.459484 3.680383 2.969683 1.088977 9 C 2.470198 3.404460 2.656288 2.730031 2.466203 10 H 2.704112 3.666717 2.428183 3.105321 3.409729 11 H 3.415536 4.228087 3.666323 3.708651 2.679047 12 H 2.684739 3.694867 2.965085 2.488043 2.707716 13 C 2.488931 2.661274 2.726261 3.437937 2.501062 14 H 2.648097 2.945282 2.423099 3.654621 3.406478 15 H 3.408689 3.665332 3.680694 4.231637 2.716020 16 N 1.509226 2.122306 2.127687 2.126475 1.504354 17 O 2.854025 2.458778 3.234320 3.833285 2.892512 18 H 3.625385 3.199862 4.132153 4.508595 3.017836 6 7 8 9 10 6 H 0.000000 7 H 1.783636 0.000000 8 H 1.783582 1.792319 0.000000 9 C 2.695859 2.686962 3.404573 0.000000 10 H 3.695710 3.674843 4.225595 1.090694 0.000000 11 H 3.019608 2.436325 3.673242 1.090790 1.787963 12 H 2.478149 3.052812 3.693697 1.090179 1.783141 13 C 3.448242 2.719362 2.714694 2.479454 2.675338 14 H 4.221358 3.692094 3.681390 2.644037 2.373463 15 H 3.698609 2.477179 3.082530 2.629192 2.936556 16 N 2.124481 2.127546 2.120822 1.503821 2.127419 17 O 3.883057 3.246129 2.547503 3.695842 3.942023 18 H 4.069464 3.127309 2.542714 4.204526 4.592709 11 12 13 14 15 11 H 0.000000 12 H 1.783982 0.000000 13 C 2.713858 3.432160 0.000000 14 H 3.028171 3.627207 1.092853 0.000000 15 H 2.398573 3.641442 1.094151 1.795011 0.000000 16 N 2.129322 2.123759 1.552742 2.117389 2.131377 17 O 3.984037 4.512429 1.373660 2.025187 2.082833 18 H 4.284823 5.016677 1.947429 2.774873 2.200910 16 17 18 16 N 0.000000 17 O 2.407285 0.000000 18 H 2.952235 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): 4.5528447 2.6803587 2.6737664 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 284.9060043899 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= -0.000025 -0.000142 0.000183 Rot= 1.000000 0.000002 0.000022 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394708394 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -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 6 0.000002046 -0.000001930 0.000002406 2 1 -0.000000828 0.000001576 -0.000001849 3 1 0.000000537 -0.000001103 -0.000001058 4 1 -0.000000151 0.000001261 -0.000000187 5 6 0.000000141 -0.000003514 -0.000001424 6 1 -0.000000276 0.000001497 0.000000345 7 1 -0.000000588 0.000002443 0.000000779 8 1 0.000000407 0.000001449 -0.000000248 9 6 0.000002400 -0.000000928 0.000001787 10 1 0.000000208 -0.000001220 0.000000649 11 1 -0.000000312 -0.000000079 0.000001203 12 1 -0.000003157 -0.000000719 0.000000298 13 6 0.000002093 -0.000003731 -0.000003967 14 1 0.000002569 -0.000000180 0.000003173 15 1 0.000000115 -0.000000775 0.000000482 16 7 -0.000002763 0.000000526 -0.000000269 17 8 0.000001218 0.000005720 -0.000006302 18 1 -0.000003656 -0.000000291 0.000004183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000002104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006426 RMS 0.000001539 Search for a local minimum. Step number 50 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 39 42 41 44 45 46 47 48 49 50 DE= -3.61D-08 DEPred=-4.21D-08 R= 8.58D-01 Trust test= 8.58D-01 RLast= 4.94D-03 DXMaxT set to 3.73D-01 ITU= 0 0 1 1 1 1 0 -1 -1 0 -1 1 0 0 1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00192 0.00269 0.00329 0.00388 0.00588 Eigenvalues --- 0.04378 0.04662 0.05083 0.05273 0.05647 Eigenvalues --- 0.05771 0.05813 0.05824 0.05862 0.06002 Eigenvalues --- 0.06889 0.09936 0.13139 0.13557 0.14227 Eigenvalues --- 0.14621 0.15107 0.15824 0.15984 0.16005 Eigenvalues --- 0.16136 0.16404 0.16462 0.16982 0.17383 Eigenvalues --- 0.22931 0.27838 0.29298 0.31091 0.32509 Eigenvalues --- 0.33652 0.34311 0.34527 0.34640 0.34655 Eigenvalues --- 0.34730 0.34741 0.34829 0.35155 0.35216 Eigenvalues --- 0.35865 0.46177 0.53557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-6.35163706D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86727 0.14960 -0.01366 -0.00609 0.00288 Iteration 1 RMS(Cart)= 0.00008620 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00000 0.00000 0.00000 0.00000 2.05738 R2 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.85202 0.00000 -0.00001 0.00001 0.00000 2.85202 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R8 2.84282 0.00000 -0.00002 0.00001 -0.00001 2.84281 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84181 0.00000 0.00001 -0.00001 0.00000 2.84181 R13 2.06519 0.00000 -0.00001 0.00000 -0.00001 2.06518 R14 2.06765 0.00000 0.00000 0.00000 0.00000 2.06764 R15 2.93426 0.00000 0.00004 0.00001 0.00004 2.93430 R16 2.59584 0.00000 -0.00002 0.00000 -0.00002 2.59582 R17 1.82692 0.00000 0.00000 0.00000 -0.00001 1.82691 A1 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A2 1.93280 0.00000 0.00000 0.00002 0.00002 1.93281 A3 1.89316 0.00000 -0.00001 0.00001 0.00000 1.89315 A4 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A5 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89865 A6 1.89750 0.00000 0.00001 0.00000 0.00001 1.89752 A7 1.91480 0.00000 0.00000 0.00001 0.00001 1.91480 A8 1.91767 0.00000 0.00000 0.00000 0.00000 1.91766 A9 1.90060 0.00000 0.00000 -0.00001 0.00000 1.90059 A10 1.93011 0.00000 0.00000 0.00001 0.00001 1.93013 A11 1.90358 0.00000 0.00000 -0.00001 -0.00001 1.90357 A12 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A13 1.92145 0.00000 0.00000 -0.00001 -0.00001 1.92145 A14 1.91456 0.00000 0.00000 -0.00001 -0.00001 1.91455 A15 1.90461 0.00000 -0.00001 0.00000 0.00000 1.90460 A16 1.91577 0.00000 0.00000 -0.00001 -0.00001 1.91576 A17 1.90713 0.00000 0.00000 0.00000 0.00000 1.90712 A18 1.90012 0.00000 0.00001 0.00002 0.00003 1.90015 A19 1.92549 0.00000 0.00003 0.00000 0.00003 1.92552 A20 1.83248 0.00000 0.00000 -0.00002 -0.00002 1.83246 A21 1.91746 0.00000 -0.00005 -0.00002 -0.00007 1.91739 A22 1.84944 0.00000 -0.00003 0.00001 -0.00002 1.84942 A23 2.00115 0.00000 0.00000 0.00002 0.00001 2.00117 A24 1.92937 0.00001 0.00005 0.00001 0.00006 1.92944 A25 1.91290 0.00000 0.00001 0.00000 0.00001 1.91291 A26 1.92224 0.00000 0.00001 0.00000 0.00001 1.92225 A27 1.89792 0.00000 -0.00001 0.00000 -0.00001 1.89792 A28 1.92224 0.00000 0.00000 -0.00001 -0.00001 1.92224 A29 1.91608 0.00000 -0.00001 0.00000 -0.00001 1.91607 A30 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A31 1.94502 0.00000 -0.00001 0.00000 -0.00001 1.94501 D1 1.11127 0.00000 0.00007 0.00002 0.00009 1.11136 D2 -3.05451 0.00000 0.00008 0.00001 0.00009 -3.05442 D3 -0.98339 0.00000 0.00009 0.00001 0.00010 -0.98330 D4 -3.08290 0.00000 0.00006 0.00000 0.00007 -3.08283 D5 -0.96550 0.00000 0.00008 -0.00001 0.00007 -0.96542 D6 1.10562 0.00000 0.00008 -0.00001 0.00007 1.10569 D7 -0.99170 0.00000 0.00007 -0.00001 0.00006 -0.99164 D8 1.12570 0.00000 0.00008 -0.00001 0.00007 1.12577 D9 -3.08637 0.00000 0.00008 -0.00001 0.00007 -3.08630 D10 1.06002 0.00000 0.00008 -0.00001 0.00006 1.06009 D11 -1.05738 0.00000 0.00006 -0.00001 0.00005 -1.05733 D12 -3.13962 0.00000 0.00006 -0.00001 0.00006 -3.13956 D13 -3.13399 0.00000 0.00007 -0.00001 0.00006 -3.13393 D14 1.03180 0.00000 0.00005 -0.00001 0.00005 1.03184 D15 -1.05045 0.00000 0.00006 0.00000 0.00006 -1.05039 D16 -1.02856 0.00000 0.00008 -0.00001 0.00007 -1.02849 D17 3.13722 0.00000 0.00006 0.00000 0.00005 3.13728 D18 1.05498 0.00000 0.00006 0.00000 0.00006 1.05504 D19 1.06089 0.00000 0.00004 -0.00006 -0.00002 1.06087 D20 -3.11048 0.00000 0.00005 -0.00006 0.00000 -3.11049 D21 -1.01374 0.00000 0.00004 -0.00006 -0.00002 -1.01376 D22 -3.12049 0.00000 0.00003 -0.00006 -0.00003 -3.12052 D23 -1.00867 0.00000 0.00005 -0.00006 -0.00002 -1.00869 D24 1.08807 0.00000 0.00004 -0.00007 -0.00003 1.08804 D25 -1.02832 0.00000 0.00004 -0.00006 -0.00003 -1.02834 D26 1.08350 0.00000 0.00005 -0.00006 -0.00001 1.08349 D27 -3.10295 0.00000 0.00004 -0.00007 -0.00002 -3.10297 D28 -1.03946 0.00000 0.00009 -0.00006 0.00003 -1.03943 D29 -3.13215 0.00000 0.00009 -0.00007 0.00002 -3.13212 D30 1.05046 0.00000 0.00009 -0.00006 0.00004 1.05050 D31 -3.07768 0.00000 0.00006 -0.00005 0.00001 -3.07767 D32 1.11282 0.00000 0.00007 -0.00006 0.00001 1.11282 D33 -0.98776 0.00000 0.00007 -0.00005 0.00002 -0.98774 D34 1.02744 0.00000 0.00005 -0.00009 -0.00003 1.02741 D35 -1.06525 0.00000 0.00006 -0.00010 -0.00004 -1.06528 D36 3.11736 0.00000 0.00006 -0.00009 -0.00002 3.11734 D37 -2.45491 0.00000 -0.00053 -0.00005 -0.00058 -2.45549 D38 -0.27498 0.00000 -0.00053 -0.00006 -0.00059 -0.27557 D39 1.81394 0.00000 -0.00053 -0.00002 -0.00055 1.81338 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-2.474819D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318551 1.003756 1.264151 2 1 0 0.756190 1.171896 1.219721 3 1 0 -0.843664 1.957274 1.329958 4 1 0 -0.576149 0.376029 2.117268 5 6 0 -0.094217 -1.054176 -0.069547 6 1 0 -0.413222 -1.642989 0.790537 7 1 0 -0.402189 -1.551566 -0.990723 8 1 0 0.986623 -0.923041 -0.048072 9 6 0 -2.241820 0.157726 -0.034767 10 1 0 -2.695771 1.149292 -0.016416 11 1 0 -2.532751 -0.370801 -0.943524 12 1 0 -2.561750 -0.409071 0.839807 13 6 0 -0.306490 1.156381 -1.220080 14 1 0 -0.811523 2.116451 -1.087699 15 1 0 -0.694228 0.641756 -2.104379 16 7 0 -0.745152 0.300324 -0.001137 17 8 0 1.054746 1.340585 -1.215041 18 1 0 1.489948 0.777719 -1.869568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088721 0.000000 3 H 1.090537 1.785639 0.000000 4 H 1.090049 1.792798 1.786549 0.000000 5 C 2.462551 2.709391 3.404279 2.657048 0.000000 6 H 2.690452 3.078198 3.665808 2.421403 1.090050 7 H 3.408977 3.693934 4.229943 3.661351 1.091242 8 H 2.671695 2.459504 3.680371 2.969602 1.088978 9 C 2.470206 3.404460 2.656254 2.730086 2.466195 10 H 2.704110 3.666686 2.428139 3.105373 3.409718 11 H 3.415540 4.228082 3.666288 3.708704 2.679045 12 H 2.684789 3.694932 2.965073 2.488152 2.707730 13 C 2.488944 2.661232 2.726294 3.437958 2.501069 14 H 2.648076 2.945181 2.423104 3.654624 3.406469 15 H 3.408690 3.665297 3.680705 4.231649 2.716016 16 N 1.509225 2.122301 2.127676 2.126484 1.504349 17 O 2.854083 2.458792 3.234391 3.833336 2.892603 18 H 3.625183 3.199606 4.132077 4.508322 3.017531 6 7 8 9 10 6 H 0.000000 7 H 1.783638 0.000000 8 H 1.783580 1.792326 0.000000 9 C 2.695825 2.686964 3.404568 0.000000 10 H 3.695678 3.674837 4.225588 1.090693 0.000000 11 H 3.019574 2.436335 3.673254 1.090789 1.787957 12 H 2.478134 3.052841 3.693703 1.090180 1.783136 13 C 3.448252 2.719328 2.714726 2.479472 2.675355 14 H 4.221350 3.692060 3.681394 2.644053 2.373486 15 H 3.698589 2.477132 3.082572 2.629187 2.936556 16 N 2.124474 2.127534 2.120819 1.503822 2.127415 17 O 3.883167 3.246154 2.547638 3.695883 3.942039 18 H 4.069157 3.126998 2.542394 4.204400 4.592655 11 12 13 14 15 11 H 0.000000 12 H 1.783977 0.000000 13 C 2.713855 3.432197 0.000000 14 H 3.028173 3.627235 1.092848 0.000000 15 H 2.398547 3.641443 1.094150 1.795027 0.000000 16 N 2.129321 2.123783 1.552765 2.117389 2.131383 17 O 3.984055 4.512509 1.373651 2.025128 2.082832 18 H 4.284712 5.016516 1.947410 2.774939 2.200964 16 17 18 16 N 0.000000 17 O 2.407351 0.000000 18 H 2.952052 0.966759 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): 4.5528368 2.6803092 2.6737215 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 284.9051581559 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= 0.000010 0.000043 -0.000045 Rot= 1.000000 -0.000001 -0.000006 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394708397 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -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 6 0.000000317 -0.000000867 0.000000357 2 1 0.000000009 0.000000458 -0.000000880 3 1 0.000000144 0.000000319 -0.000000205 4 1 0.000000204 0.000000245 -0.000000240 5 6 0.000000419 -0.000001405 -0.000000092 6 1 0.000000562 0.000000275 0.000000331 7 1 0.000000064 0.000000467 0.000000242 8 1 0.000000227 0.000000007 -0.000000262 9 6 0.000001267 0.000000455 0.000000496 10 1 -0.000000182 -0.000000198 0.000000477 11 1 -0.000000149 -0.000000539 0.000000474 12 1 0.000000297 -0.000000307 0.000000556 13 6 -0.000000955 0.000000658 -0.000000098 14 1 -0.000000345 0.000000120 0.000000087 15 1 -0.000000045 -0.000000344 -0.000000180 16 7 -0.000000667 0.000000679 0.000000399 17 8 -0.000001083 0.000000074 -0.000000865 18 1 -0.000000084 -0.000000099 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001083 RMS 0.000000259 Search for a local minimum. Step number 51 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 39 42 41 44 45 46 47 48 49 50 51 DE= -2.58D-09 DEPred=-2.47D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.05D-03 DXMaxT set to 3.73D-01 ITU= 0 0 0 1 1 1 1 0 -1 -1 0 -1 1 0 0 1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00190 0.00273 0.00326 0.00382 0.00584 Eigenvalues --- 0.04378 0.04660 0.05100 0.05294 0.05690 Eigenvalues --- 0.05775 0.05797 0.05823 0.05833 0.06005 Eigenvalues --- 0.06854 0.09917 0.13119 0.13565 0.14230 Eigenvalues --- 0.14722 0.15047 0.15764 0.15989 0.16008 Eigenvalues --- 0.16141 0.16383 0.16536 0.16970 0.17312 Eigenvalues --- 0.22942 0.27939 0.29238 0.31192 0.32234 Eigenvalues --- 0.33698 0.34304 0.34502 0.34641 0.34652 Eigenvalues --- 0.34729 0.34740 0.34832 0.35170 0.35231 Eigenvalues --- 0.35793 0.46177 0.53785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.32879437D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.05412 -0.04644 -0.00981 0.00235 -0.00021 Iteration 1 RMS(Cart)= 0.00000505 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 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R2 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R3 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.85202 0.00000 0.00000 0.00000 0.00000 2.85202 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R8 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84181 0.00000 0.00000 0.00000 0.00000 2.84181 R13 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R14 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R15 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R16 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.93281 0.00000 0.00000 0.00000 0.00001 1.93282 A3 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A4 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A5 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A6 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A7 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A8 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A9 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A10 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A11 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A12 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A13 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A14 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A15 1.90460 0.00000 0.00000 0.00000 0.00000 1.90461 A16 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A17 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A18 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A19 1.92552 0.00000 0.00000 0.00000 0.00000 1.92553 A20 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.84942 0.00000 0.00000 0.00000 0.00000 1.84942 A23 2.00117 0.00000 0.00000 0.00000 0.00000 2.00116 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.91291 0.00000 0.00000 0.00000 0.00000 1.91291 A26 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A27 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A28 1.92224 0.00000 0.00000 0.00000 0.00000 1.92223 A29 1.91607 0.00000 0.00000 0.00000 0.00000 1.91608 A30 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A31 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 D1 1.11136 0.00000 0.00000 -0.00001 0.00000 1.11136 D2 -3.05442 0.00000 0.00000 -0.00001 0.00000 -3.05442 D3 -0.98330 0.00000 0.00000 -0.00001 0.00000 -0.98330 D4 -3.08283 0.00000 0.00000 -0.00001 0.00000 -3.08284 D5 -0.96542 0.00000 0.00000 -0.00001 -0.00001 -0.96543 D6 1.10569 0.00000 0.00000 -0.00001 -0.00001 1.10568 D7 -0.99164 0.00000 0.00000 -0.00001 -0.00001 -0.99164 D8 1.12577 0.00000 0.00000 -0.00001 -0.00001 1.12577 D9 -3.08630 0.00000 0.00000 -0.00001 -0.00001 -3.08630 D10 1.06009 0.00000 0.00000 -0.00001 -0.00001 1.06008 D11 -1.05733 0.00000 0.00000 -0.00001 0.00000 -1.05734 D12 -3.13956 0.00000 0.00000 -0.00001 0.00000 -3.13957 D13 -3.13393 0.00000 0.00000 -0.00001 -0.00001 -3.13393 D14 1.03184 0.00000 0.00000 -0.00001 0.00000 1.03184 D15 -1.05039 0.00000 0.00000 -0.00001 0.00000 -1.05039 D16 -1.02849 0.00000 0.00000 -0.00001 0.00000 -1.02850 D17 3.13728 0.00000 0.00000 -0.00001 0.00000 3.13727 D18 1.05504 0.00000 0.00000 -0.00001 0.00000 1.05504 D19 1.06087 0.00000 -0.00001 0.00001 0.00001 1.06087 D20 -3.11049 0.00000 -0.00001 0.00001 0.00000 -3.11048 D21 -1.01376 0.00000 -0.00001 0.00001 0.00001 -1.01376 D22 -3.12052 0.00000 -0.00001 0.00001 0.00001 -3.12051 D23 -1.00869 0.00000 -0.00001 0.00001 0.00001 -1.00868 D24 1.08804 0.00000 -0.00001 0.00001 0.00001 1.08804 D25 -1.02834 0.00000 -0.00001 0.00001 0.00000 -1.02834 D26 1.08349 0.00000 -0.00001 0.00001 0.00000 1.08349 D27 -3.10297 0.00000 -0.00001 0.00001 0.00000 -3.10297 D28 -1.03943 0.00000 0.00000 0.00000 0.00000 -1.03943 D29 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D30 1.05050 0.00000 0.00000 0.00000 0.00000 1.05050 D31 -3.07767 0.00000 0.00000 0.00000 0.00000 -3.07767 D32 1.11282 0.00000 0.00000 0.00000 0.00000 1.11282 D33 -0.98774 0.00000 0.00000 0.00000 0.00000 -0.98774 D34 1.02741 0.00000 0.00000 0.00001 0.00000 1.02741 D35 -1.06528 0.00000 0.00000 0.00000 0.00000 -1.06528 D36 3.11734 0.00000 0.00000 0.00000 0.00000 3.11734 D37 -2.45549 0.00000 -0.00002 -0.00001 -0.00003 -2.45552 D38 -0.27557 0.00000 -0.00002 0.00000 -0.00003 -0.27560 D39 1.81338 0.00000 -0.00002 -0.00001 -0.00003 1.81335 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.182608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318552 1.003754 1.264151 2 1 0 0.756190 1.171892 1.219720 3 1 0 -0.843662 1.957275 1.329955 4 1 0 -0.576156 0.376029 2.117267 5 6 0 -0.094216 -1.054177 -0.069547 6 1 0 -0.413218 -1.642987 0.790539 7 1 0 -0.402192 -1.551566 -0.990722 8 1 0 0.986625 -0.923045 -0.048076 9 6 0 -2.241817 0.157727 -0.034767 10 1 0 -2.695771 1.149292 -0.016419 11 1 0 -2.532748 -0.370806 -0.943521 12 1 0 -2.561747 -0.409069 0.839809 13 6 0 -0.306492 1.156386 -1.220081 14 1 0 -0.811525 2.116455 -1.087695 15 1 0 -0.694229 0.641761 -2.104381 16 7 0 -0.745152 0.300325 -0.001138 17 8 0 1.054742 1.340592 -1.215047 18 1 0 1.489948 0.777710 -1.869557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088721 0.000000 3 H 1.090538 1.785638 0.000000 4 H 1.090048 1.792801 1.786549 0.000000 5 C 2.462551 2.709388 3.404279 2.657049 0.000000 6 H 2.690448 3.078191 3.665807 2.421401 1.090050 7 H 3.408974 3.693931 4.229941 3.661349 1.091241 8 H 2.671700 2.459506 3.680375 2.969611 1.088978 9 C 2.470202 3.404455 2.656253 2.730079 2.466194 10 H 2.704110 3.666685 2.428141 3.105369 3.409719 11 H 3.415537 4.228077 3.666287 3.708697 2.679042 12 H 2.684783 3.694925 2.965070 2.488141 2.707730 13 C 2.488945 2.661233 2.726290 3.437959 2.501075 14 H 2.648076 2.945181 2.423097 3.654622 3.406474 15 H 3.408691 3.665296 3.680702 4.231650 2.716020 16 N 1.509224 2.122298 2.127674 2.126482 1.504351 17 O 2.854088 2.458797 3.234389 3.833344 2.892610 18 H 3.625175 3.199596 4.132068 4.508315 3.017519 6 7 8 9 10 6 H 0.000000 7 H 1.783639 0.000000 8 H 1.783579 1.792326 0.000000 9 C 2.695825 2.686960 3.404568 0.000000 10 H 3.695679 3.674833 4.225591 1.090693 0.000000 11 H 3.019572 2.436327 3.673251 1.090789 1.787957 12 H 2.478136 3.052838 3.693705 1.090181 1.783137 13 C 3.448256 2.719332 2.714734 2.479471 2.675351 14 H 4.221353 3.692064 3.681401 2.644052 2.373483 15 H 3.698594 2.477136 3.082576 2.629186 2.936552 16 N 2.124475 2.127533 2.120822 1.503820 2.127415 17 O 3.883173 3.246160 2.547649 3.695881 3.942037 18 H 4.069144 3.126991 2.542380 4.204392 4.592650 11 12 13 14 15 11 H 0.000000 12 H 1.783976 0.000000 13 C 2.713856 3.432196 0.000000 14 H 3.028178 3.627233 1.092848 0.000000 15 H 2.398549 3.641444 1.094150 1.795030 0.000000 16 N 2.129320 2.123782 1.552767 2.117390 2.131385 17 O 3.984055 4.512509 1.373650 2.025126 2.082830 18 H 4.284707 5.016507 1.947411 2.774946 2.200966 16 17 18 16 N 0.000000 17 O 2.407354 0.000000 18 H 2.952043 0.966759 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): 4.5528351 2.6803090 2.6737184 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 284.9051313985 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= 0.000001 0.000003 -0.000003 Rot= 1.000000 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394708397 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -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 6 0.000000511 -0.000000071 -0.000000087 2 1 0.000000207 0.000000415 -0.000000366 3 1 0.000000173 0.000000195 -0.000000018 4 1 0.000000494 0.000000206 -0.000000026 5 6 0.000000108 -0.000000324 -0.000000075 6 1 0.000000428 0.000000150 0.000000173 7 1 0.000000013 0.000000004 0.000000018 8 1 0.000000217 0.000000333 -0.000000261 9 6 0.000000213 -0.000000307 0.000000390 10 1 -0.000000062 -0.000000218 0.000000471 11 1 -0.000000200 -0.000000313 0.000000504 12 1 0.000000270 -0.000000191 0.000000520 13 6 -0.000000321 -0.000000130 -0.000000183 14 1 -0.000000379 -0.000000122 -0.000000126 15 1 -0.000000533 -0.000000180 0.000000032 16 7 -0.000000215 0.000000255 0.000000070 17 8 -0.000000524 0.000000289 -0.000000297 18 1 -0.000000398 0.000000010 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000737 RMS 0.000000298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000060 Search for a local minimum. Step number 52 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 39 42 41 44 45 46 47 48 49 50 51 52 DE= -2.19D-11 DEPred=-2.18D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.06D-05 DXMaxT set to 3.73D-01 ITU= 0 0 0 0 1 1 1 1 0 -1 -1 0 -1 1 0 0 1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00188 0.00279 0.00329 0.00414 0.00577 Eigenvalues --- 0.04380 0.04619 0.05056 0.05430 0.05492 Eigenvalues --- 0.05703 0.05785 0.05818 0.05862 0.05991 Eigenvalues --- 0.06886 0.09913 0.13048 0.13567 0.14188 Eigenvalues --- 0.14704 0.14742 0.15619 0.15992 0.16108 Eigenvalues --- 0.16290 0.16444 0.16728 0.16896 0.17617 Eigenvalues --- 0.22996 0.27772 0.29162 0.31237 0.32032 Eigenvalues --- 0.33766 0.34315 0.34522 0.34625 0.34666 Eigenvalues --- 0.34729 0.34760 0.34823 0.35134 0.35225 Eigenvalues --- 0.35721 0.46178 0.53482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-7.69770903D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.88774 0.13409 -0.01731 -0.00485 0.00034 Iteration 1 RMS(Cart)= 0.00000210 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 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R2 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R3 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.85202 0.00000 0.00000 0.00000 0.00000 2.85202 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R8 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84181 0.00000 0.00000 0.00000 0.00000 2.84181 R13 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R14 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R15 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R16 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A3 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A4 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A5 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A6 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A7 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A8 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A9 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A10 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A11 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A12 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A13 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A14 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A15 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A16 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A17 1.90712 0.00000 0.00000 0.00000 0.00000 1.90713 A18 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A19 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A20 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.84942 0.00000 0.00000 0.00000 0.00000 1.84942 A23 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.91291 0.00000 0.00000 0.00000 0.00000 1.91291 A26 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A27 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A28 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A29 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A30 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A31 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 D1 1.11136 0.00000 0.00000 0.00000 0.00000 1.11136 D2 -3.05442 0.00000 0.00000 0.00000 0.00000 -3.05442 D3 -0.98330 0.00000 0.00000 0.00000 0.00000 -0.98330 D4 -3.08284 0.00000 0.00000 0.00000 0.00000 -3.08284 D5 -0.96543 0.00000 0.00000 0.00000 0.00000 -0.96543 D6 1.10568 0.00000 0.00000 0.00000 0.00000 1.10568 D7 -0.99164 0.00000 0.00000 0.00000 0.00000 -0.99164 D8 1.12577 0.00000 0.00000 0.00000 0.00000 1.12577 D9 -3.08630 0.00000 0.00000 0.00000 0.00000 -3.08630 D10 1.06008 0.00000 0.00000 0.00000 0.00000 1.06008 D11 -1.05734 0.00000 0.00000 0.00000 0.00000 -1.05733 D12 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D13 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D14 1.03184 0.00000 0.00000 0.00000 0.00000 1.03184 D15 -1.05039 0.00000 0.00000 0.00000 0.00000 -1.05039 D16 -1.02850 0.00000 0.00000 0.00000 0.00000 -1.02849 D17 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D18 1.05504 0.00000 0.00000 0.00000 0.00000 1.05504 D19 1.06087 0.00000 0.00000 0.00000 0.00000 1.06087 D20 -3.11048 0.00000 0.00000 0.00000 0.00000 -3.11049 D21 -1.01376 0.00000 0.00000 0.00000 0.00000 -1.01376 D22 -3.12051 0.00000 0.00000 0.00000 0.00000 -3.12052 D23 -1.00868 0.00000 0.00000 0.00000 0.00000 -1.00869 D24 1.08804 0.00000 0.00000 0.00000 0.00000 1.08804 D25 -1.02834 0.00000 0.00000 0.00000 0.00000 -1.02834 D26 1.08349 0.00000 0.00000 0.00000 0.00000 1.08349 D27 -3.10297 0.00000 0.00000 0.00000 0.00000 -3.10297 D28 -1.03943 0.00000 0.00000 0.00000 0.00000 -1.03943 D29 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D30 1.05050 0.00000 0.00000 0.00000 0.00000 1.05050 D31 -3.07767 0.00000 0.00000 0.00000 0.00000 -3.07767 D32 1.11282 0.00000 0.00000 0.00000 0.00000 1.11282 D33 -0.98774 0.00000 0.00000 0.00000 0.00000 -0.98774 D34 1.02741 0.00000 0.00000 0.00000 0.00000 1.02741 D35 -1.06528 0.00000 0.00000 0.00000 0.00000 -1.06529 D36 3.11734 0.00000 0.00000 0.00000 0.00000 3.11734 D37 -2.45552 0.00000 0.00000 0.00000 0.00000 -2.45552 D38 -0.27560 0.00000 0.00000 0.00000 0.00000 -0.27560 D39 1.81335 0.00000 0.00000 0.00000 0.00000 1.81336 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.540772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318551 1.003755 1.264151 2 1 0 0.756190 1.171894 1.219719 3 1 0 -0.843662 1.957275 1.329955 4 1 0 -0.576155 0.376029 2.117267 5 6 0 -0.094216 -1.054177 -0.069547 6 1 0 -0.413221 -1.642988 0.790539 7 1 0 -0.402190 -1.551565 -0.990723 8 1 0 0.986624 -0.923045 -0.048073 9 6 0 -2.241817 0.157727 -0.034766 10 1 0 -2.695771 1.149292 -0.016415 11 1 0 -2.532749 -0.370802 -0.943522 12 1 0 -2.561747 -0.409072 0.839807 13 6 0 -0.306492 1.156385 -1.220081 14 1 0 -0.811525 2.116454 -1.087697 15 1 0 -0.694227 0.641758 -2.104381 16 7 0 -0.745152 0.300325 -0.001138 17 8 0 1.054742 1.340593 -1.215047 18 1 0 1.489949 0.777712 -1.869558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088721 0.000000 3 H 1.090538 1.785637 0.000000 4 H 1.090048 1.792801 1.786549 0.000000 5 C 2.462551 2.709390 3.404280 2.657049 0.000000 6 H 2.690449 3.078194 3.665807 2.421401 1.090050 7 H 3.408975 3.693931 4.229941 3.661350 1.091241 8 H 2.671698 2.459505 3.680374 2.969607 1.088978 9 C 2.470203 3.404456 2.656253 2.730080 2.466194 10 H 2.704109 3.666684 2.428139 3.105367 3.409719 11 H 3.415538 4.228078 3.666287 3.708699 2.679044 12 H 2.684786 3.694928 2.965074 2.488145 2.707728 13 C 2.488946 2.661232 2.726291 3.437959 2.501075 14 H 2.648077 2.945182 2.423100 3.654623 3.406474 15 H 3.408692 3.665296 3.680704 4.231650 2.716019 16 N 1.509224 2.122299 2.127674 2.126482 1.504351 17 O 2.854087 2.458796 3.234389 3.833343 2.892611 18 H 3.625175 3.199596 4.132069 4.508315 3.017521 6 7 8 9 10 6 H 0.000000 7 H 1.783640 0.000000 8 H 1.783579 1.792326 0.000000 9 C 2.695823 2.686961 3.404567 0.000000 10 H 3.695677 3.674835 4.225590 1.090693 0.000000 11 H 3.019573 2.436331 3.673253 1.090789 1.787957 12 H 2.478132 3.052837 3.693702 1.090181 1.783136 13 C 3.448256 2.719330 2.714734 2.479471 2.675354 14 H 4.221353 3.692062 3.681401 2.644052 2.373485 15 H 3.698592 2.477133 3.082576 2.629187 2.936557 16 N 2.124475 2.127533 2.120822 1.503819 2.127414 17 O 3.883174 3.246159 2.547650 3.695881 3.942038 18 H 4.069147 3.126991 2.542384 4.204393 4.592653 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.713855 3.432196 0.000000 14 H 3.028174 3.627234 1.092848 0.000000 15 H 2.398548 3.641444 1.094150 1.795030 0.000000 16 N 2.129320 2.123782 1.552767 2.117391 2.131385 17 O 3.984054 4.512509 1.373650 2.025125 2.082830 18 H 4.284708 5.016508 1.947411 2.774945 2.200966 16 17 18 16 N 0.000000 17 O 2.407353 0.000000 18 H 2.952044 0.966760 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): 4.5528345 2.6803086 2.6737186 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 284.9051197975 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 0.000000 0.000000 Rot= 1.000000 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394708397 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -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 6 0.000000276 0.000000107 -0.000000120 2 1 0.000000231 0.000000273 -0.000000407 3 1 0.000000153 0.000000114 -0.000000062 4 1 0.000000531 0.000000170 0.000000009 5 6 0.000000231 -0.000000039 -0.000000011 6 1 0.000000446 0.000000109 0.000000119 7 1 -0.000000003 -0.000000046 0.000000077 8 1 0.000000180 0.000000218 -0.000000307 9 6 -0.000000001 -0.000000191 0.000000431 10 1 -0.000000068 -0.000000234 0.000000444 11 1 -0.000000101 -0.000000303 0.000000527 12 1 0.000000325 -0.000000159 0.000000553 13 6 -0.000000274 -0.000000012 -0.000000208 14 1 -0.000000482 -0.000000118 -0.000000074 15 1 -0.000000550 -0.000000167 0.000000027 16 7 -0.000000023 0.000000067 0.000000038 17 8 -0.000000399 0.000000111 -0.000000489 18 1 -0.000000473 0.000000102 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000553 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 Search for a local minimum. Step number 53 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 39 42 41 44 45 46 47 48 49 50 51 53 DE= 1.36D-12 DEPred=-1.54D-12 R=-8.85D-01 Trust test=-8.85D-01 RLast= 1.87D-05 DXMaxT set to 1.86D-01 ITU= -1 0 0 0 0 1 1 1 1 0 -1 -1 0 -1 1 0 0 1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00186 0.00290 0.00328 0.00387 0.00575 Eigenvalues --- 0.04382 0.04600 0.05028 0.05413 0.05525 Eigenvalues --- 0.05705 0.05787 0.05819 0.05878 0.06016 Eigenvalues --- 0.06890 0.09887 0.13046 0.13581 0.14117 Eigenvalues --- 0.14695 0.14817 0.15545 0.15996 0.16113 Eigenvalues --- 0.16304 0.16430 0.16784 0.16899 0.17764 Eigenvalues --- 0.22980 0.27816 0.28974 0.31226 0.32251 Eigenvalues --- 0.33740 0.34291 0.34382 0.34638 0.34678 Eigenvalues --- 0.34729 0.34767 0.34861 0.35115 0.35217 Eigenvalues --- 0.35711 0.46143 0.52819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-5.44965622D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.91706 0.09670 -0.01464 0.00042 0.00046 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R2 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R3 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.85202 0.00000 0.00000 0.00000 0.00000 2.85202 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R8 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84181 0.00000 0.00000 0.00000 0.00000 2.84181 R13 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R14 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R15 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R16 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A3 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A4 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A5 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A6 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A7 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A8 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A9 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A10 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A11 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A12 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A13 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A14 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A15 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A16 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A17 1.90713 0.00000 0.00000 0.00000 0.00000 1.90712 A18 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A19 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A20 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.84942 0.00000 0.00000 0.00000 0.00000 1.84942 A23 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.91291 0.00000 0.00000 0.00000 0.00000 1.91291 A26 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A27 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A28 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A29 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A30 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A31 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 D1 1.11136 0.00000 0.00000 0.00000 0.00000 1.11136 D2 -3.05442 0.00000 0.00000 0.00000 0.00000 -3.05442 D3 -0.98330 0.00000 0.00000 0.00000 0.00000 -0.98330 D4 -3.08284 0.00000 0.00000 0.00000 0.00000 -3.08284 D5 -0.96543 0.00000 0.00000 0.00000 0.00000 -0.96543 D6 1.10568 0.00000 0.00000 0.00000 0.00000 1.10568 D7 -0.99164 0.00000 0.00000 0.00000 0.00000 -0.99164 D8 1.12577 0.00000 0.00000 0.00000 0.00000 1.12577 D9 -3.08630 0.00000 0.00000 0.00000 0.00000 -3.08630 D10 1.06008 0.00000 0.00000 0.00000 0.00000 1.06008 D11 -1.05733 0.00000 0.00000 0.00000 0.00000 -1.05733 D12 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D13 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D14 1.03184 0.00000 0.00000 0.00000 0.00000 1.03184 D15 -1.05039 0.00000 0.00000 0.00000 0.00000 -1.05039 D16 -1.02849 0.00000 0.00000 0.00000 0.00000 -1.02850 D17 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D18 1.05504 0.00000 0.00000 0.00000 0.00000 1.05504 D19 1.06087 0.00000 0.00000 0.00000 0.00000 1.06087 D20 -3.11049 0.00000 0.00000 0.00000 0.00000 -3.11049 D21 -1.01376 0.00000 0.00000 0.00000 0.00000 -1.01376 D22 -3.12052 0.00000 0.00000 0.00000 0.00000 -3.12052 D23 -1.00869 0.00000 0.00000 0.00000 0.00000 -1.00869 D24 1.08804 0.00000 0.00000 0.00000 0.00000 1.08804 D25 -1.02834 0.00000 0.00000 0.00000 0.00000 -1.02834 D26 1.08349 0.00000 0.00000 0.00000 0.00000 1.08349 D27 -3.10297 0.00000 0.00000 0.00000 0.00000 -3.10297 D28 -1.03943 0.00000 0.00000 0.00000 0.00000 -1.03943 D29 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D30 1.05050 0.00000 0.00000 0.00000 0.00000 1.05050 D31 -3.07767 0.00000 0.00000 0.00000 0.00000 -3.07767 D32 1.11282 0.00000 0.00000 0.00000 0.00000 1.11282 D33 -0.98774 0.00000 0.00000 0.00000 0.00000 -0.98774 D34 1.02741 0.00000 0.00000 0.00000 0.00000 1.02741 D35 -1.06529 0.00000 0.00000 0.00000 0.00000 -1.06529 D36 3.11734 0.00000 0.00000 0.00000 0.00000 3.11734 D37 -2.45552 0.00000 0.00000 0.00000 0.00000 -2.45552 D38 -0.27560 0.00000 0.00000 0.00000 0.00000 -0.27560 D39 1.81336 0.00000 0.00000 0.00000 0.00000 1.81335 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.193071D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(5,8) 1.089 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5044 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0928 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5528 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3737 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.7423 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.4695 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0291 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.7845 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.7196 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.7102 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8739 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.8959 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.5881 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0665 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.6719 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0908 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.6955 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.1258 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.7649 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.2702 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.8704 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3245 -DE/DX = 0.0 ! ! A20 A(14,13,16) 104.992 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.8584 -DE/DX = 0.0 ! ! A22 A(15,13,16) 105.9642 -DE/DX = 0.0 ! ! A23 A(15,13,17) 114.6582 -DE/DX = 0.0 ! ! A24 A(16,13,17) 110.5487 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6015 -DE/DX = 0.0 ! ! A26 A(1,16,9) 110.1367 -DE/DX = 0.0 ! ! A27 A(1,16,13) 108.7428 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1359 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.783 -DE/DX = 0.0 ! ! A30 A(9,16,13) 108.414 -DE/DX = 0.0 ! ! A31 A(13,17,18) 111.4409 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 63.6764 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -175.0052 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -56.339 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -176.6335 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -55.3151 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 63.3511 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -56.8167 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 64.5017 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -176.8321 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.7382 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.5807 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -179.8838 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.5608 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 59.1202 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -60.1829 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -58.9284 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 179.7527 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 60.4496 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 60.7832 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) -178.2178 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -58.0842 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -178.7926 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -57.7936 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 62.34 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -58.9197 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 62.0793 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) -177.7872 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -59.5548 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) -179.4575 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) 60.1891 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) -176.3376 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 63.7598 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) -56.5936 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 58.8663 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -61.0364 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 178.6102 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) -140.691 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) -15.7904 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) 103.8976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318551 1.003755 1.264151 2 1 0 0.756190 1.171894 1.219719 3 1 0 -0.843662 1.957275 1.329955 4 1 0 -0.576155 0.376029 2.117267 5 6 0 -0.094216 -1.054177 -0.069547 6 1 0 -0.413221 -1.642988 0.790539 7 1 0 -0.402190 -1.551565 -0.990723 8 1 0 0.986624 -0.923045 -0.048073 9 6 0 -2.241817 0.157727 -0.034766 10 1 0 -2.695771 1.149292 -0.016415 11 1 0 -2.532749 -0.370802 -0.943522 12 1 0 -2.561747 -0.409072 0.839807 13 6 0 -0.306492 1.156385 -1.220081 14 1 0 -0.811525 2.116454 -1.087697 15 1 0 -0.694227 0.641758 -2.104381 16 7 0 -0.745152 0.300325 -0.001138 17 8 0 1.054742 1.340593 -1.215047 18 1 0 1.489949 0.777712 -1.869558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088721 0.000000 3 H 1.090538 1.785637 0.000000 4 H 1.090048 1.792801 1.786549 0.000000 5 C 2.462551 2.709390 3.404280 2.657049 0.000000 6 H 2.690449 3.078194 3.665807 2.421401 1.090050 7 H 3.408975 3.693931 4.229941 3.661350 1.091241 8 H 2.671698 2.459505 3.680374 2.969607 1.088978 9 C 2.470203 3.404456 2.656253 2.730080 2.466194 10 H 2.704109 3.666684 2.428139 3.105367 3.409719 11 H 3.415538 4.228078 3.666287 3.708699 2.679044 12 H 2.684786 3.694928 2.965074 2.488145 2.707728 13 C 2.488946 2.661232 2.726291 3.437959 2.501075 14 H 2.648077 2.945182 2.423100 3.654623 3.406474 15 H 3.408692 3.665296 3.680704 4.231650 2.716019 16 N 1.509224 2.122299 2.127674 2.126482 1.504351 17 O 2.854087 2.458796 3.234389 3.833343 2.892611 18 H 3.625175 3.199596 4.132069 4.508315 3.017521 6 7 8 9 10 6 H 0.000000 7 H 1.783640 0.000000 8 H 1.783579 1.792326 0.000000 9 C 2.695823 2.686961 3.404567 0.000000 10 H 3.695677 3.674835 4.225590 1.090693 0.000000 11 H 3.019573 2.436331 3.673253 1.090789 1.787957 12 H 2.478132 3.052837 3.693702 1.090181 1.783136 13 C 3.448256 2.719330 2.714734 2.479471 2.675354 14 H 4.221353 3.692062 3.681401 2.644052 2.373485 15 H 3.698592 2.477133 3.082576 2.629187 2.936557 16 N 2.124475 2.127533 2.120822 1.503819 2.127414 17 O 3.883174 3.246159 2.547650 3.695881 3.942038 18 H 4.069147 3.126991 2.542384 4.204393 4.592653 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.713855 3.432196 0.000000 14 H 3.028174 3.627234 1.092848 0.000000 15 H 2.398548 3.641444 1.094150 1.795030 0.000000 16 N 2.129320 2.123782 1.552767 2.117391 2.131385 17 O 3.984054 4.512509 1.373650 2.025125 2.082830 18 H 4.284708 5.016508 1.947411 2.774945 2.200966 16 17 18 16 N 0.000000 17 O 2.407353 0.000000 18 H 2.952044 0.966760 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): 4.5528345 2.6803086 2.6737186 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92492 -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 -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00025 0.00604 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31336 0.33229 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53802 0.54799 0.56264 0.58434 Alpha virt. eigenvalues -- 0.59620 0.62399 0.64451 0.66456 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72207 0.73162 Alpha virt. eigenvalues -- 0.74014 0.74219 0.75661 0.77512 0.78095 Alpha virt. eigenvalues -- 0.83376 0.89923 0.99085 1.03815 1.06079 Alpha virt. eigenvalues -- 1.19247 1.26023 1.26834 1.27810 1.30634 Alpha virt. eigenvalues -- 1.31473 1.42941 1.43200 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60800 1.62960 1.63728 1.64976 1.65625 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83684 1.85775 1.86329 1.87872 1.89285 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91719 1.93146 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11107 2.11932 2.14373 2.20435 Alpha virt. eigenvalues -- 2.22420 2.23113 2.27103 2.39912 2.40660 Alpha virt. eigenvalues -- 2.41759 2.44843 2.45108 2.46130 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53002 2.63706 2.66908 Alpha virt. eigenvalues -- 2.68467 2.70202 2.73456 2.74440 2.74784 Alpha virt. eigenvalues -- 2.76835 2.81843 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31124 3.33349 3.79756 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33470 4.34015 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938280 0.389122 0.389073 0.391115 -0.046608 -0.003365 2 H 0.389122 0.474000 -0.021557 -0.022299 -0.003001 -0.000308 3 H 0.389073 -0.021557 0.506179 -0.024011 0.003875 0.000019 4 H 0.391115 -0.022299 -0.024011 0.505072 -0.003246 0.003398 5 C -0.046608 -0.003001 0.003875 -0.003246 4.942811 0.392167 6 H -0.003365 -0.000308 0.000019 0.003398 0.392167 0.493659 7 H 0.003936 0.000014 -0.000202 0.000049 0.387541 -0.023184 8 H -0.002801 0.003210 0.000042 -0.000538 0.386615 -0.021881 9 C -0.043571 0.003707 -0.002719 -0.003286 -0.042106 -0.002643 10 H -0.003423 0.000017 0.003259 -0.000321 0.004071 0.000010 11 H 0.003940 -0.000182 0.000043 -0.000009 -0.003093 -0.000386 12 H -0.002435 0.000006 -0.000519 0.003095 -0.003450 0.002948 13 C -0.039808 -0.005802 -0.002213 0.003543 -0.033168 0.003677 14 H -0.004801 -0.000240 0.003715 -0.000042 0.004591 -0.000144 15 H 0.004341 0.000337 -0.000023 -0.000158 -0.005392 -0.000040 16 N 0.234235 -0.028627 -0.030277 -0.029290 0.225086 -0.028512 17 O -0.004483 0.011026 -0.000240 0.000073 -0.000112 0.000203 18 H 0.000025 -0.000289 0.000003 -0.000005 0.001969 -0.000018 7 8 9 10 11 12 1 C 0.003936 -0.002801 -0.043571 -0.003423 0.003940 -0.002435 2 H 0.000014 0.003210 0.003707 0.000017 -0.000182 0.000006 3 H -0.000202 0.000042 -0.002719 0.003259 0.000043 -0.000519 4 H 0.000049 -0.000538 -0.003286 -0.000321 -0.000009 0.003095 5 C 0.387541 0.386615 -0.042106 0.004071 -0.003093 -0.003450 6 H -0.023184 -0.021881 -0.002643 0.000010 -0.000386 0.002948 7 H 0.514744 -0.023887 -0.003161 0.000004 0.003267 -0.000344 8 H -0.023887 0.498345 0.004101 -0.000187 0.000036 -0.000054 9 C -0.003161 0.004101 4.920456 0.389736 0.389134 0.391297 10 H 0.000004 -0.000187 0.389736 0.501416 -0.023639 -0.023139 11 H 0.003267 0.000036 0.389134 -0.023639 0.506258 -0.023207 12 H -0.000344 -0.000054 0.391297 -0.023139 -0.023207 0.496926 13 C -0.002095 -0.003735 -0.035589 -0.002563 -0.003341 0.002799 14 H -0.000034 0.000226 -0.000496 0.004627 -0.000399 -0.000247 15 H 0.003613 0.000186 0.000316 -0.000731 0.003944 -0.000068 16 N -0.030476 -0.032523 0.232365 -0.029918 -0.029725 -0.027540 17 O -0.000480 0.010602 0.002112 0.000045 0.000026 -0.000081 18 H -0.000044 0.000202 -0.000082 0.000004 -0.000013 0.000003 13 14 15 16 17 18 1 C -0.039808 -0.004801 0.004341 0.234235 -0.004483 0.000025 2 H -0.005802 -0.000240 0.000337 -0.028627 0.011026 -0.000289 3 H -0.002213 0.003715 -0.000023 -0.030277 -0.000240 0.000003 4 H 0.003543 -0.000042 -0.000158 -0.029290 0.000073 -0.000005 5 C -0.033168 0.004591 -0.005392 0.225086 -0.000112 0.001969 6 H 0.003677 -0.000144 -0.000040 -0.028512 0.000203 -0.000018 7 H -0.002095 -0.000034 0.003613 -0.030476 -0.000480 -0.000044 8 H -0.003735 0.000226 0.000186 -0.032523 0.010602 0.000202 9 C -0.035589 -0.000496 0.000316 0.232365 0.002112 -0.000082 10 H -0.002563 0.004627 -0.000731 -0.029918 0.000045 0.000004 11 H -0.003341 -0.000399 0.003944 -0.029725 0.000026 -0.000013 12 H 0.002799 -0.000247 -0.000068 -0.027540 -0.000081 0.000003 13 C 4.733972 0.402650 0.386351 0.165896 0.274753 -0.025483 14 H 0.402650 0.530536 -0.033451 -0.048966 -0.037693 0.005452 15 H 0.386351 -0.033451 0.556286 -0.039503 -0.025104 -0.011226 16 N 0.165896 -0.048966 -0.039503 6.962851 -0.062557 0.000485 17 O 0.274753 -0.037693 -0.025104 -0.062557 8.022589 0.297586 18 H -0.025483 0.005452 -0.011226 0.000485 0.297586 0.377021 Mulliken charges: 1 1 C -0.202771 2 H 0.200865 3 H 0.175555 4 H 0.176860 5 C -0.208549 6 H 0.184401 7 H 0.170739 8 H 0.182042 9 C -0.199569 10 H 0.180732 11 H 0.177345 12 H 0.184009 13 C 0.180156 14 H 0.174717 15 H 0.160324 16 N -0.403002 17 O -0.488264 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350508 5 C 0.328633 9 C 0.342517 13 C 0.515196 16 N -0.403002 17 O -0.133852 Electronic spatial extent (au): = 691.0722 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4968 Y= 0.6098 Z= -1.3672 Tot= 3.8038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2359 YY= -32.7293 ZZ= -26.9169 XY= -2.8935 XZ= -1.9347 YZ= 0.2583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7248 YY= -3.7686 ZZ= 2.0438 XY= -2.8935 XZ= -1.9347 YZ= 0.2583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.0856 YYY= -47.9591 ZZZ= 10.5084 XYY= 9.8887 XXY= -15.0393 XXZ= 1.8704 XZZ= 20.5190 YZZ= -12.6263 YYZ= 9.1955 XYZ= 0.9337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -285.8483 YYYY= -253.2379 ZZZZ= -205.8820 XXXY= -2.9148 XXXZ= 11.6680 YYYX= -14.9423 YYYZ= 30.1780 ZZZX= 6.4503 ZZZY= 20.7358 XXYY= -97.2317 XXZZ= -80.6424 YYZZ= -79.2467 XXYZ= 7.2692 YYXZ= 10.4804 ZZXY= 3.8302 N-N= 2.849051197975D+02 E-N=-1.231896280757D+03 KE= 2.866401876170D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 25-Jan-2014\0\\# opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine\\[N(CH3)3(CH2OH)]+ optimisation\\1,1\C,-0.3185508658,1.0 037546716,1.2641508087\H,0.7561901344,1.1718943472,1.2197189937\H,-0.8 436615475,1.9572751306,1.3299553051\H,-0.5761546616,0.3760293463,2.117 2666337\C,-0.0942164198,-1.0541772928,-0.0695467983\H,-0.4132214349,-1 .6429878093,0.7905386351\H,-0.4021903589,-1.5515649831,-0.9907227202\H ,0.9866243947,-0.9230446322,-0.0480726965\C,-2.2418173979,0.1577265347 ,-0.0347664173\H,-2.6957706931,1.1492915225,-0.0164148312\H,-2.5327487 927,-0.370802471,-0.9435224247\H,-2.5617467952,-0.4090723285,0.8398067 158\C,-0.3064917096,1.1563849138,-1.2200812211\H,-0.811525389,2.116453 9209,-1.0876974131\H,-0.6942274895,0.6417581299,-2.1043806116\N,-0.745 1518404,0.3003246981,-0.0011375903\O,1.0547421492,1.3405925285,-1.2150 466618\H,1.4899487175,0.7777117729,-1.869557706\\Version=ES64L-G09RevD .01\HF=-289.3947084\RMSD=6.384e-09\RMSF=2.774e-07\Dipole=-0.5293363,-0 .6383243,-0.1357719\Quadrupole=1.2823352,-2.8018689,1.5195338,-2.15128 15,-1.438401,0.1920225\PG=C01 [X(C4H12N1O1)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 1 hours 36 minutes 13.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 18:15:24 2014.